Entering Gaussian System, Link 0=g16 Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/itorrence/job_39017593/Gau-1476686.inp" -scrdir="/scratch/itorrence/job_39017593/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 1476688. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 2-May-2025 ****************************************** %chk=IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig _IRCf.chk %nprocshared=12 Will use up to 12 processors via shared memory. %mem=24GB ---------------------------------------------------------------------- # irc=(forward,rcfc,maxpoints=512,lqa,nogradstop) mpw1pw91/6-31+g(d,p) ---------------------------------------------------------------------- 1/10=5,18=10,22=1,26=3,38=1,42=512,44=3,45=2,108=-1,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/18=10,22=1,26=3,42=512,44=3,45=2,108=-1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=111,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/18=10,22=1,26=3,42=512,44=3,45=2,108=-1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -5.06482 0.19859 0.31226 C -2.04207 0.16087 -0.68358 C -2.20402 -1.0918 -0.21277 C -3.06357 -2.07208 -0.96501 C -4.48739 -2.20802 -0.37286 C -5.25019 -0.90778 -0.52446 H -2.50957 0.38942 -1.64333 H -3.14863 -1.77695 -2.01537 H -2.60239 -3.06597 -0.95101 H -5.01769 -3.00049 -0.90987 H -4.43485 -2.52466 0.67287 H -5.43261 -0.63316 -1.5678 C -5.44567 1.55742 -0.1559 H -5.94852 1.54859 -1.1233 H -6.05525 2.0848 0.58384 H -4.52475 2.14442 -0.26217 C -4.68128 0.08794 1.74289 H -3.94374 0.85643 1.99056 H -5.56151 0.3108 2.36097 H -4.28772 -0.88564 2.02298 C -1.55981 -1.6229 1.03726 H -0.73962 -2.30041 0.77422 H -1.1481 -0.84255 1.67696 H -2.26089 -2.2153 1.63534 C -1.21681 1.27063 -0.11161 H -1.83454 2.17562 -0.02868 H -0.86885 1.0396 0.89816 C 0.00628 1.59978 -0.99629 H 0.64551 0.71497 -1.04729 H -0.34059 1.78836 -2.02012 C 1.88886 2.72295 0.23527 H 2.36289 3.66167 0.52287 C 0.77462 2.80404 -0.50766 C 0.20785 4.13796 -0.9117 H -0.833 4.25451 -0.58625 H 0.78023 4.96514 -0.48776 H 0.21 4.24899 -2.00228 C 2.60232 1.49304 0.70832 H 2.02981 0.58528 0.49492 N -7.83022 -1.75117 0.09153 H -8.13306 -2.26145 -0.73357 H -7.84005 -2.39919 0.87425 H -8.52143 -1.02944 0.27642 H -6.44722 -1.17259 -0.14062 H 2.70294 1.54638 1.79947 C 4.00271 1.36117 0.07757 H 3.89506 1.31233 -1.01013 H 4.57117 2.2751 0.29576 C 4.78317 0.16708 0.56778 C 5.20723 0.21056 2.00869 H 4.3485 0.1159 2.68235 H 5.9201 -0.57094 2.27068 H 5.67772 1.1738 2.23194 C 5.06228 -0.83601 -0.28072 H 4.73698 -0.74062 -1.31474 C 5.80412 -2.086 0.02681 H 5.2769 -2.96381 -0.34896 H 5.99982 -2.22406 1.08787 Cl 7.42033 -2.11831 -0.79799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 512 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = ReadFC from chk Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ ******** Start new reaction path calculation ******** RCFC Option Requested - Data Read From Chk File: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRC f.chk" Energy From Chk = -1298.9489130 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1514 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.210487 0.224348 0.336421 2 6 0 -2.196107 0.188399 -0.659558 3 6 0 -2.357748 -1.065189 -0.188938 4 6 0 -3.215869 -2.046684 -0.941975 5 6 0 -4.638799 -2.182748 -0.350435 6 6 0 -5.402478 -0.882197 -0.502519 7 1 0 -2.662462 0.415517 -1.620550 8 1 0 -3.300569 -1.752163 -1.992563 9 1 0 -2.753873 -3.040701 -0.927122 10 1 0 -5.170174 -2.972920 -0.887031 11 1 0 -4.588155 -2.498533 0.695286 12 1 0 -5.574541 -0.608979 -1.545982 13 6 0 -5.595710 1.582777 -0.132468 14 1 0 -6.101112 1.572927 -1.099150 15 1 0 -6.204784 2.108401 0.608783 16 1 0 -4.674817 2.172122 -0.240146 17 6 0 -4.834110 0.114138 1.766605 18 1 0 -4.100407 0.886985 2.021093 19 1 0 -5.720693 0.335972 2.378709 20 1 0 -4.438848 -0.859557 2.046095 21 6 0 -1.713259 -1.596009 1.061100 22 1 0 -0.891980 -2.272822 0.797628 23 1 0 -1.302232 -0.815467 1.701272 24 1 0 -2.414380 -2.189812 1.658175 25 6 0 -1.370655 1.297672 -0.087786 26 1 0 -1.987570 2.202890 -0.005183 27 1 0 -1.022838 1.066764 0.922041 28 6 0 -0.147516 1.626141 -0.972689 29 1 0 0.491469 0.741227 -1.023311 30 1 0 -0.494290 1.814528 -1.996616 31 6 0 1.735161 2.749198 0.258739 32 1 0 2.209291 3.687929 0.546121 33 6 0 0.620887 2.830391 -0.484060 34 6 0 0.054219 4.164292 -0.888217 35 1 0 -0.986489 4.281068 -0.562702 36 1 0 0.626649 4.991392 -0.464323 37 1 0 0.056399 4.275292 -1.978795 38 6 0 2.448725 1.519323 0.731826 39 1 0 1.876251 0.611418 0.518491 40 7 0 -7.997644 -1.723274 0.116528 41 1 0 -8.299898 -2.233882 -0.708453 42 1 0 -8.009694 -2.371105 0.897707 43 1 0 -8.693409 -1.003048 0.300528 44 1 0 -6.564472 -1.148546 -0.123323 45 1 0 2.549419 1.572744 1.822983 46 6 0 3.849156 1.387496 0.101078 47 1 0 3.741536 1.338644 -0.986625 48 1 0 4.417587 2.301444 0.319294 49 6 0 4.629569 0.193394 0.591324 50 6 0 5.053662 0.236901 2.032234 51 1 0 4.194971 0.142204 2.705964 52 1 0 5.766534 -0.544594 2.294207 53 1 0 5.524184 1.200111 2.255459 54 6 0 4.908711 -0.809688 -0.257185 55 1 0 4.583516 -0.714307 -1.291230 56 6 0 5.650585 -2.059705 0.050332 57 1 0 5.123328 -2.937482 -0.325413 58 1 0 5.846247 -2.197749 1.111400 59 17 0 7.266744 -2.091945 -0.774451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686402 0.0704551 0.0628381 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.6438422880 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94887119 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10100185D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91668895D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.78851 -14.59299 -10.48206 -10.40295 -10.39945 Alpha occ. eigenvalues -- -10.39925 -10.39185 -10.37465 -10.37030 -10.36072 Alpha occ. eigenvalues -- -10.35765 -10.35036 -10.34997 -10.33502 -10.33037 Alpha occ. eigenvalues -- -10.32686 -10.31926 -10.31602 -10.31299 -10.31298 Alpha occ. eigenvalues -- -10.30928 -10.30384 -9.56690 -7.30671 -7.29708 Alpha occ. eigenvalues -- -7.29692 -1.07518 -1.02765 -0.96905 -0.93823 Alpha occ. eigenvalues -- -0.93289 -0.92001 -0.90153 -0.88240 -0.87617 Alpha occ. eigenvalues -- -0.84995 -0.84100 -0.81065 -0.79306 -0.77758 Alpha occ. eigenvalues -- -0.77259 -0.73537 -0.72184 -0.70036 -0.68571 Alpha occ. eigenvalues -- -0.66815 -0.66738 -0.65570 -0.64410 -0.63875 Alpha occ. eigenvalues -- -0.61674 -0.61334 -0.60261 -0.60179 -0.59037 Alpha occ. eigenvalues -- -0.57169 -0.56494 -0.56085 -0.55832 -0.55147 Alpha occ. eigenvalues -- -0.54647 -0.54185 -0.53311 -0.53009 -0.51984 Alpha occ. eigenvalues -- -0.51705 -0.51111 -0.50645 -0.50450 -0.49907 Alpha occ. eigenvalues -- -0.48971 -0.48672 -0.48223 -0.47805 -0.47040 Alpha occ. eigenvalues -- -0.46746 -0.46039 -0.45303 -0.45065 -0.44019 Alpha occ. eigenvalues -- -0.43619 -0.43291 -0.42916 -0.41069 -0.40329 Alpha occ. eigenvalues -- -0.36504 -0.35516 -0.35000 -0.32592 -0.31069 Alpha virt. eigenvalues -- -0.21902 -0.13137 -0.10540 -0.09894 -0.09386 Alpha virt. eigenvalues -- -0.08603 -0.07316 -0.07296 -0.06933 -0.06414 Alpha virt. eigenvalues -- -0.06305 -0.06167 -0.05230 -0.04607 -0.04385 Alpha virt. eigenvalues -- -0.04154 -0.03899 -0.03603 -0.03228 -0.03092 Alpha virt. eigenvalues -- -0.02784 -0.02365 -0.02296 -0.01713 -0.01525 Alpha virt. eigenvalues -- -0.01187 -0.00861 -0.00737 -0.00674 -0.00148 Alpha virt. eigenvalues -- 0.00231 0.00420 0.00630 0.01014 0.01063 Alpha virt. eigenvalues -- 0.01108 0.01659 0.01826 0.02288 0.02644 Alpha virt. eigenvalues -- 0.02701 0.03223 0.03701 0.03885 0.03920 Alpha virt. eigenvalues -- 0.04074 0.04364 0.04702 0.05287 0.05348 Alpha virt. eigenvalues -- 0.05613 0.05832 0.06222 0.06606 0.06753 Alpha virt. eigenvalues -- 0.06910 0.07293 0.07430 0.07517 0.08113 Alpha virt. eigenvalues -- 0.08357 0.08870 0.09120 0.09411 0.09550 Alpha virt. eigenvalues -- 0.09773 0.09837 0.10055 0.10198 0.10429 Alpha virt. eigenvalues -- 0.10746 0.10899 0.11492 0.11567 0.11711 Alpha virt. eigenvalues -- 0.12000 0.12444 0.13050 0.13202 0.13344 Alpha virt. eigenvalues -- 0.13494 0.13620 0.13734 0.13991 0.14267 Alpha virt. eigenvalues -- 0.14569 0.14722 0.14988 0.15217 0.15385 Alpha virt. eigenvalues -- 0.15615 0.15857 0.16053 0.16289 0.16568 Alpha virt. eigenvalues -- 0.16830 0.17122 0.17304 0.17613 0.17780 Alpha virt. eigenvalues -- 0.18254 0.18420 0.18845 0.19257 0.19836 Alpha virt. eigenvalues -- 0.20010 0.20490 0.20621 0.20883 0.20998 Alpha virt. eigenvalues -- 0.21225 0.21672 0.21869 0.22163 0.22386 Alpha virt. eigenvalues -- 0.23146 0.23398 0.23909 0.24293 0.24455 Alpha virt. eigenvalues -- 0.25008 0.25386 0.26066 0.26336 0.26656 Alpha virt. eigenvalues -- 0.26913 0.27343 0.27400 0.27953 0.28426 Alpha virt. eigenvalues -- 0.29368 0.29854 0.30456 0.31836 0.32088 Alpha virt. eigenvalues -- 0.32509 0.32585 0.33070 0.34147 0.34996 Alpha virt. eigenvalues -- 0.35722 0.35926 0.36260 0.37113 0.38615 Alpha virt. eigenvalues -- 0.39604 0.41873 0.44359 0.46356 0.52309 Alpha virt. eigenvalues -- 0.54578 0.55118 0.55258 0.55884 0.57522 Alpha virt. eigenvalues -- 0.57754 0.58137 0.58636 0.59377 0.59478 Alpha virt. eigenvalues -- 0.60343 0.60776 0.60981 0.61194 0.61756 Alpha virt. eigenvalues -- 0.62844 0.63168 0.63483 0.63943 0.64590 Alpha virt. eigenvalues -- 0.65080 0.65165 0.65699 0.66309 0.66638 Alpha virt. eigenvalues -- 0.66936 0.67763 0.68006 0.68159 0.68645 Alpha virt. eigenvalues -- 0.69009 0.69119 0.69851 0.70377 0.70464 Alpha virt. eigenvalues -- 0.70714 0.71291 0.71589 0.73212 0.73489 Alpha virt. eigenvalues -- 0.74204 0.74536 0.74797 0.75299 0.75691 Alpha virt. eigenvalues -- 0.76432 0.77268 0.77470 0.78821 0.78839 Alpha virt. eigenvalues -- 0.80036 0.80540 0.81208 0.81985 0.82441 Alpha virt. eigenvalues -- 0.83532 0.84701 0.85095 0.85763 0.87005 Alpha virt. eigenvalues -- 0.87158 0.87468 0.88070 0.88777 0.89119 Alpha virt. eigenvalues -- 0.89356 0.90264 0.90599 0.91341 0.91751 Alpha virt. eigenvalues -- 0.92113 0.92340 0.93468 0.94133 0.94376 Alpha virt. eigenvalues -- 0.95102 0.95415 0.95550 0.95956 0.96568 Alpha virt. eigenvalues -- 0.97598 0.98530 0.99377 0.99707 1.00168 Alpha virt. eigenvalues -- 1.00730 1.00920 1.01125 1.01802 1.02856 Alpha virt. eigenvalues -- 1.04722 1.05019 1.05472 1.05979 1.07222 Alpha virt. eigenvalues -- 1.07489 1.07997 1.08084 1.09181 1.09436 Alpha virt. eigenvalues -- 1.10195 1.10665 1.11961 1.12216 1.13934 Alpha virt. eigenvalues -- 1.14387 1.14778 1.15923 1.17153 1.17888 Alpha virt. eigenvalues -- 1.18228 1.18536 1.18817 1.20023 1.21087 Alpha virt. eigenvalues -- 1.23153 1.23346 1.25130 1.25421 1.26312 Alpha virt. eigenvalues -- 1.26802 1.27351 1.28935 1.29757 1.30925 Alpha virt. eigenvalues -- 1.32073 1.33431 1.33941 1.37022 1.37363 Alpha virt. eigenvalues -- 1.38213 1.39710 1.40323 1.42400 1.43831 Alpha virt. eigenvalues -- 1.45762 1.46557 1.47465 1.47650 1.50423 Alpha virt. eigenvalues -- 1.56089 1.57141 1.59451 1.60028 1.61189 Alpha virt. eigenvalues -- 1.62431 1.63230 1.64169 1.64600 1.65295 Alpha virt. eigenvalues -- 1.66788 1.67832 1.68233 1.70289 1.71607 Alpha virt. eigenvalues -- 1.72495 1.73380 1.74537 1.75361 1.76164 Alpha virt. eigenvalues -- 1.76379 1.78627 1.78945 1.79404 1.80094 Alpha virt. eigenvalues -- 1.80802 1.81245 1.81553 1.82008 1.83369 Alpha virt. eigenvalues -- 1.84572 1.84927 1.85821 1.87495 1.88836 Alpha virt. eigenvalues -- 1.89839 1.90185 1.90701 1.91024 1.91803 Alpha virt. eigenvalues -- 1.92446 1.94605 1.95612 1.96142 1.97223 Alpha virt. eigenvalues -- 1.97534 1.98452 1.98808 1.98940 1.99086 Alpha virt. eigenvalues -- 1.99789 2.00889 2.01889 2.02273 2.02929 Alpha virt. eigenvalues -- 2.03950 2.04510 2.04757 2.06421 2.06432 Alpha virt. eigenvalues -- 2.07384 2.07986 2.08283 2.08583 2.09100 Alpha virt. eigenvalues -- 2.10536 2.10908 2.11686 2.12373 2.12699 Alpha virt. eigenvalues -- 2.13016 2.13355 2.14816 2.15916 2.16242 Alpha virt. eigenvalues -- 2.17408 2.18334 2.19166 2.19541 2.20244 Alpha virt. eigenvalues -- 2.20684 2.22099 2.22583 2.23316 2.23793 Alpha virt. eigenvalues -- 2.24328 2.25676 2.26353 2.26592 2.27911 Alpha virt. eigenvalues -- 2.28932 2.30060 2.31104 2.32197 2.32837 Alpha virt. eigenvalues -- 2.33864 2.34169 2.35464 2.35806 2.38243 Alpha virt. eigenvalues -- 2.38403 2.39580 2.39839 2.41105 2.42065 Alpha virt. eigenvalues -- 2.42548 2.42888 2.44430 2.45743 2.46555 Alpha virt. eigenvalues -- 2.48320 2.48526 2.49632 2.50434 2.51175 Alpha virt. eigenvalues -- 2.51307 2.52246 2.52820 2.53756 2.56470 Alpha virt. eigenvalues -- 2.56964 2.57757 2.58451 2.58977 2.60606 Alpha virt. eigenvalues -- 2.61949 2.62656 2.62978 2.63963 2.64521 Alpha virt. eigenvalues -- 2.65251 2.66684 2.67012 2.67685 2.69058 Alpha virt. eigenvalues -- 2.69300 2.70824 2.71276 2.71375 2.71547 Alpha virt. eigenvalues -- 2.73327 2.74118 2.75921 2.76394 2.76964 Alpha virt. eigenvalues -- 2.78006 2.78428 2.78769 2.79979 2.80286 Alpha virt. eigenvalues -- 2.80423 2.80709 2.81227 2.81405 2.82364 Alpha virt. eigenvalues -- 2.83226 2.84675 2.86081 2.87284 2.88492 Alpha virt. eigenvalues -- 2.88730 2.91741 2.97508 2.99114 3.00551 Alpha virt. eigenvalues -- 3.02606 3.05089 3.07670 3.08194 3.14954 Alpha virt. eigenvalues -- 3.16414 3.20495 3.21497 3.23548 3.24452 Alpha virt. eigenvalues -- 3.25258 3.27464 3.27853 3.28129 3.28728 Alpha virt. eigenvalues -- 3.29561 3.30218 3.32825 3.32961 3.35024 Alpha virt. eigenvalues -- 3.35485 3.36290 3.36513 3.39450 3.40102 Alpha virt. eigenvalues -- 3.40939 3.41797 3.42094 3.42360 3.42674 Alpha virt. eigenvalues -- 3.44050 3.44802 3.45414 3.46392 3.46514 Alpha virt. eigenvalues -- 3.48277 3.49590 3.50852 3.54317 3.56716 Alpha virt. eigenvalues -- 4.11063 4.24598 4.27327 4.28989 4.30800 Alpha virt. eigenvalues -- 4.33736 4.38583 4.40821 4.43195 4.44695 Alpha virt. eigenvalues -- 4.46904 4.47609 4.49014 4.49627 4.54673 Alpha virt. eigenvalues -- 4.61486 4.62913 4.64434 4.65957 4.68717 Alpha virt. eigenvalues -- 4.70377 4.73777 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.395478 2 C 0.160557 3 C 0.233206 4 C -0.301478 5 C -0.410372 6 C -0.228558 7 H 0.138428 8 H 0.178949 9 H 0.190969 10 H 0.181657 11 H 0.169018 12 H 0.209605 13 C -0.616301 14 H 0.197612 15 H 0.209996 16 H 0.234981 17 C -0.645800 18 H 0.226958 19 H 0.218947 20 H 0.186782 21 C -0.733457 22 H 0.205330 23 H 0.170061 24 H 0.157246 25 C -0.744436 26 H 0.150903 27 H 0.154091 28 C -0.566178 29 H 0.166569 30 H 0.163445 31 C -0.209965 32 H 0.142414 33 C 0.665295 34 C -0.688474 35 H 0.149193 36 H 0.177474 37 H 0.181519 38 C -0.320229 39 H 0.140327 40 N -0.879361 41 H 0.365043 42 H 0.360262 43 H 0.360764 44 H 0.314995 45 H 0.167813 46 C -0.650287 47 H 0.165259 48 H 0.176582 49 C 0.587945 50 C -0.689896 51 H 0.174039 52 H 0.168113 53 H 0.182932 54 C -0.097180 55 H 0.155163 56 C -0.503198 57 H 0.215681 58 H 0.194815 59 Cl -0.061248 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.395478 2 C 0.298985 3 C 0.233206 4 C 0.068440 5 C -0.059696 6 C 0.296041 13 C 0.026287 17 C -0.013113 21 C -0.200819 25 C -0.439442 28 C -0.236164 31 C -0.067551 33 C 0.665295 34 C -0.180288 38 C -0.012088 40 N 0.206709 46 C -0.308447 49 C 0.587945 50 C -0.164813 54 C 0.057983 56 C -0.092701 59 Cl -0.061248 Electronic spatial extent (au): = 16648.4509 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -28.9973 Y= -2.0866 Z= 2.5031 Tot= 29.1799 Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.6397 YY= -125.3736 ZZ= -136.6673 XY= 32.2944 XZ= 4.8297 YZ= -1.6502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 102.4401 YY= -45.5732 ZZ= -56.8669 XY= 32.2944 XZ= 4.8297 YZ= -1.6502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1573.0849 YYY= -38.6506 ZZZ= -4.9907 XYY= -86.0985 XXY= -150.3933 XXZ= 97.2479 XZZ= -20.6446 YZZ= -12.7709 YYZ= -1.1825 XYZ= -10.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8924.4102 YYYY= -3083.2094 ZZZZ= -889.5977 XXXY= 2231.7111 XXXZ= 135.6898 YYYX= 237.4151 YYYZ= -3.1248 ZZZX= -24.3339 ZZZY= -2.8120 XXYY= -2925.5717 XXZZ= -2852.5825 YYZZ= -682.0629 XXYZ= -49.4424 YYXZ= 35.6637 ZZXY= 36.5886 N-N= 1.873643842288D+03 E-N=-6.761595388980D+03 KE= 1.289663052507D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 392.455 1.946 380.891 4.493 16.624 328.847 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009842 0.003288674 -0.000430244 2 6 -0.000413906 -0.000261282 -0.000180807 3 6 -0.000076890 -0.000169932 -0.000105875 4 6 0.000532030 -0.000090502 0.000123816 5 6 0.001045274 0.000570572 0.000105145 6 6 0.001539808 -0.002793484 0.000279726 7 1 0.000114516 0.000037979 0.000155920 8 1 0.000035463 0.000008018 0.000017034 9 1 -0.000037163 0.000323374 0.000003900 10 1 -0.000347725 -0.000554378 -0.000324752 11 1 0.000036648 -0.000163118 0.000147796 12 1 -0.000378302 0.000814117 -0.000854364 13 6 0.001060553 -0.000336143 -0.000249467 14 1 0.000305126 -0.000121895 0.000382216 15 1 0.000080481 0.000013450 0.000105985 16 1 -0.000683714 -0.000349976 0.000051224 17 6 0.000592336 0.000277845 0.001025630 18 1 -0.000869561 -0.000902639 -0.000423248 19 1 0.000702334 -0.000486466 -0.000414354 20 1 -0.000279536 0.000470499 0.000274312 21 6 0.000045069 -0.000101422 0.000013811 22 1 -0.000255105 0.000198434 0.000055647 23 1 -0.000068170 -0.000098004 -0.000041577 24 1 0.000172903 0.000082471 -0.000051944 25 6 0.000022283 -0.000073217 0.000068772 26 1 -0.000133595 0.000170965 0.000001991 27 1 0.000006554 -0.000012016 -0.000007061 28 6 0.000039717 0.000033995 -0.000047563 29 1 0.000031969 -0.000029257 -0.000003014 30 1 0.000003523 0.000000584 0.000032052 31 6 0.000057296 -0.000044448 0.000034210 32 1 0.000000283 -0.000001645 0.000000490 33 6 -0.000029182 -0.000003985 -0.000030032 34 6 0.000031482 -0.000017517 -0.000021545 35 1 -0.000063503 0.000011349 0.000010540 36 1 0.000017200 0.000019683 0.000006355 37 1 -0.000002396 0.000001381 -0.000002371 38 6 -0.000028068 -0.000015514 -0.000005012 39 1 0.000026305 0.000035841 0.000010289 40 7 -0.002165163 0.000607114 -0.000150991 41 1 -0.000137620 -0.000024700 0.000156563 42 1 -0.000409654 -0.000685101 0.000684731 43 1 0.001432411 -0.001189138 -0.000325412 44 1 -0.001540534 0.001554703 -0.000065776 45 1 -0.000008541 0.000002599 -0.000014294 46 6 -0.000006228 0.000009197 -0.000004910 47 1 0.000001826 0.000001575 -0.000002009 48 1 -0.000006049 -0.000007421 -0.000001893 49 6 0.000004018 -0.000014504 0.000003364 50 6 -0.000011782 -0.000012744 -0.000007517 51 1 0.000006626 0.000003467 -0.000001941 52 1 0.000002125 -0.000002799 -0.000000765 53 1 0.000003530 0.000007834 0.000004094 54 6 0.000003928 -0.000001988 0.000012069 55 1 -0.000002213 0.000007999 -0.000011780 56 6 0.000007596 0.000013682 0.000008763 57 1 -0.000007360 -0.000011874 -0.000001327 58 1 0.000004172 -0.000000825 0.000000328 59 17 -0.000013269 0.000010534 0.000005071 ------------------------------------------------------------------- Cartesian Forces: Max 0.003288674 RMS 0.000515861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15142 NET REACTION COORDINATE UP TO THIS POINT = 0.15142 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.210892 0.228644 0.335759 2 6 0 -2.196169 0.188042 -0.659399 3 6 0 -2.356917 -1.065735 -0.188884 4 6 0 -3.213375 -2.046860 -0.942376 5 6 0 -4.635565 -2.182995 -0.350492 6 6 0 -5.399654 -0.883265 -0.503976 7 1 0 -2.661318 0.415567 -1.620203 8 1 0 -3.297192 -1.752470 -1.992872 9 1 0 -2.751863 -3.040295 -0.927890 10 1 0 -5.167648 -2.976718 -0.886064 11 1 0 -4.583413 -2.498964 0.695724 12 1 0 -5.569493 -0.608298 -1.548856 13 6 0 -5.590228 1.583269 -0.132025 14 1 0 -6.092370 1.576647 -1.097703 15 1 0 -6.192242 2.109856 0.611479 16 1 0 -4.669365 2.162533 -0.240728 17 6 0 -4.835439 0.114399 1.766256 18 1 0 -4.098450 0.870339 2.019366 19 1 0 -5.714024 0.342234 2.379841 20 1 0 -4.455097 -0.857002 2.045858 21 6 0 -1.713416 -1.595996 1.061379 22 1 0 -0.895659 -2.273659 0.797429 23 1 0 -1.301067 -0.817261 1.701050 24 1 0 -2.414494 -2.187360 1.659259 25 6 0 -1.371095 1.298196 -0.087422 26 1 0 -1.989068 2.203972 -0.006033 27 1 0 -1.023264 1.068215 0.922917 28 6 0 -0.147771 1.626303 -0.972358 29 1 0 0.491024 0.741227 -1.022577 30 1 0 -0.494576 1.814463 -1.996337 31 6 0 1.735161 2.749212 0.258746 32 1 0 2.209398 3.687925 0.545920 33 6 0 0.620777 2.830434 -0.483981 34 6 0 0.053977 4.164350 -0.888196 35 1 0 -0.987023 4.280914 -0.562766 36 1 0 0.626330 4.991770 -0.464343 37 1 0 0.056062 4.275306 -1.978807 38 6 0 2.448613 1.519368 0.731784 39 1 0 1.876137 0.611680 0.518378 40 7 0 -8.007530 -1.726906 0.117339 41 1 0 -8.326098 -2.230012 -0.701085 42 1 0 -8.022643 -2.370260 0.903646 43 1 0 -8.684096 -1.004205 0.306354 44 1 0 -6.562858 -1.141914 -0.132363 45 1 0 2.549188 1.572726 1.822908 46 6 0 3.849033 1.387559 0.101032 47 1 0 3.741460 1.338738 -0.986670 48 1 0 4.417444 2.301482 0.319287 49 6 0 4.629498 0.193454 0.591266 50 6 0 5.053649 0.236962 2.032155 51 1 0 4.195028 0.142280 2.705959 52 1 0 5.766576 -0.544521 2.294127 53 1 0 5.524174 1.200229 2.255335 54 6 0 4.908653 -0.809592 -0.257264 55 1 0 4.583481 -0.714180 -1.291324 56 6 0 5.650571 -2.059591 0.050289 57 1 0 5.123280 -2.937510 -0.325320 58 1 0 5.846385 -2.197588 1.111371 59 17 0 7.266681 -2.091773 -0.774581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685733 0.0704480 0.0628307 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.6825705994 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000015 -0.000016 0.000058 Rot= 1.000000 0.000003 -0.000005 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94876599 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10102862D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90568664D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182519 -0.001918100 -0.000578203 2 6 0.000016854 0.000036304 0.000331744 3 6 0.000020409 0.000352183 -0.000055590 4 6 0.000240195 -0.000075830 -0.000063129 5 6 0.000214699 -0.000690808 -0.000158586 6 6 -0.000363790 -0.000254372 0.000594945 7 1 -0.000070382 0.000004829 -0.000211805 8 1 -0.000060581 0.000069904 -0.000088648 9 1 0.000207564 -0.000090462 0.000070720 10 1 0.000271826 0.000781456 0.000354837 11 1 -0.000090810 0.000110173 -0.000178031 12 1 0.000078601 0.000500573 -0.000149906 13 6 -0.000677454 -0.000904202 -0.000048997 14 1 -0.000834641 -0.000087928 -0.000864568 15 1 -0.000785010 0.000938245 0.000523079 16 1 0.002279858 0.001800388 -0.000145297 17 6 -0.003407392 -0.000583875 -0.002440107 18 1 0.003552409 0.004003944 0.000927984 19 1 -0.001797472 0.000488543 0.000719673 20 1 0.001723357 -0.004332717 0.001033325 21 6 -0.000657338 0.000267615 -0.000171385 22 1 0.000771592 -0.000581969 -0.000143169 23 1 0.000265191 0.000521332 0.000241740 24 1 -0.000284138 -0.000267417 0.000171386 25 6 -0.000358479 0.000142514 0.000131471 26 1 0.000229795 -0.000293571 0.000006052 27 1 -0.000102795 0.000020134 -0.000170716 28 6 -0.000025396 0.000008910 -0.000035629 29 1 0.000023592 -0.000029445 -0.000012157 30 1 0.000024492 -0.000007325 0.000038150 31 6 -0.000019495 -0.000003307 -0.000024626 32 1 0.000003104 0.000011323 0.000006147 33 6 -0.000000440 0.000085992 0.000004982 34 6 -0.000025277 0.000046782 0.000037747 35 1 0.000081860 0.000009894 -0.000013487 36 1 -0.000053252 -0.000082340 -0.000031824 37 1 0.000009614 -0.000002920 0.000013073 38 6 0.000025655 0.000033616 -0.000007203 39 1 -0.000020268 -0.000060055 -0.000008006 40 7 0.004079992 -0.003448540 0.002181861 41 1 -0.000699939 -0.002279782 -0.002434458 42 1 0.000084789 -0.000541183 -0.000733825 43 1 -0.004759642 0.005584851 0.001242155 44 1 -0.000295614 0.000713010 0.000112387 45 1 0.000006918 0.000003122 0.000015562 46 6 0.000010662 -0.000009492 0.000010213 47 1 -0.000003329 0.000000594 -0.000005083 48 1 0.000000832 0.000005600 -0.000000187 49 6 -0.000008536 -0.000003840 0.000005531 50 6 0.000015384 0.000006506 0.000001682 51 1 -0.000001068 0.000001381 0.000000513 52 1 -0.000010572 0.000011617 -0.000007578 53 1 -0.000005445 -0.000016663 0.000000133 54 6 0.000006422 -0.000018732 0.000009402 55 1 -0.000000148 0.000002353 -0.000005181 56 6 -0.000000851 -0.000029501 0.000010380 57 1 0.000018586 0.000035240 0.000010695 58 1 -0.000008438 0.000007425 -0.000022078 59 17 -0.000018780 0.000008022 0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584851 RMS 0.001061578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13266 NET REACTION COORDINATE UP TO THIS POINT = 0.28408 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.209824 0.227587 0.334949 2 6 0 -2.196199 0.188148 -0.659264 3 6 0 -2.356721 -1.065568 -0.189039 4 6 0 -3.211787 -2.046682 -0.943287 5 6 0 -4.633863 -2.183121 -0.350973 6 6 0 -5.399355 -0.883200 -0.505429 7 1 0 -2.659998 0.415031 -1.621007 8 1 0 -3.293206 -1.752183 -1.993635 9 1 0 -2.747201 -3.040061 -0.928944 10 1 0 -5.165829 -2.977940 -0.884659 11 1 0 -4.577685 -2.498600 0.695946 12 1 0 -5.560129 -0.605488 -1.550823 13 6 0 -5.585947 1.583249 -0.132102 14 1 0 -6.088004 1.577832 -1.098385 15 1 0 -6.179654 2.115468 0.613142 16 1 0 -4.660918 2.163927 -0.245782 17 6 0 -4.836683 0.112528 1.766001 18 1 0 -4.095753 0.885131 2.015024 19 1 0 -5.717045 0.344053 2.378672 20 1 0 -4.447019 -0.864818 2.056558 21 6 0 -1.713828 -1.595998 1.061373 22 1 0 -0.895641 -2.275082 0.798243 23 1 0 -1.299907 -0.815669 1.699997 24 1 0 -2.414716 -2.186249 1.661314 25 6 0 -1.371683 1.298572 -0.087308 26 1 0 -1.989455 2.204468 -0.007168 27 1 0 -1.024912 1.069947 0.923615 28 6 0 -0.147941 1.626326 -0.972064 29 1 0 0.490739 0.741077 -1.021667 30 1 0 -0.494808 1.814380 -1.995944 31 6 0 1.735094 2.749244 0.258843 32 1 0 2.209477 3.687934 0.545830 33 6 0 0.620664 2.830565 -0.483807 34 6 0 0.053779 4.164460 -0.887984 35 1 0 -0.987282 4.280962 -0.562657 36 1 0 0.625927 4.991813 -0.464052 37 1 0 0.055771 4.275477 -1.978571 38 6 0 2.448498 1.519377 0.731841 39 1 0 1.876052 0.611656 0.518259 40 7 0 -8.011944 -1.727237 0.119377 41 1 0 -8.355216 -2.250864 -0.688978 42 1 0 -8.023340 -2.370125 0.911734 43 1 0 -8.716273 -1.003208 0.304095 44 1 0 -6.565645 -1.123237 -0.144368 45 1 0 2.548795 1.572683 1.822969 46 6 0 3.848956 1.387588 0.101155 47 1 0 3.741335 1.338901 -0.986546 48 1 0 4.417279 2.301583 0.319470 49 6 0 4.629421 0.193458 0.591321 50 6 0 5.053561 0.236897 2.032190 51 1 0 4.194999 0.142301 2.706029 52 1 0 5.766415 -0.544582 2.294020 53 1 0 5.524133 1.200104 2.255320 54 6 0 4.908630 -0.809524 -0.257274 55 1 0 4.583445 -0.713967 -1.291319 56 6 0 5.650564 -2.059518 0.050226 57 1 0 5.123212 -2.937289 -0.325323 58 1 0 5.846414 -2.197428 1.111287 59 17 0 7.266654 -2.091669 -0.774608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685168 0.0704420 0.0628252 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.3147096462 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000044 0.000106 0.000039 Rot= 1.000000 0.000027 -0.000004 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94870730 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95557875D+02 **** Warning!!: The smallest alpha delta epsilon is 0.89971295D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001690425 -0.001361492 0.000601567 2 6 0.000106584 0.000237331 0.000197093 3 6 0.000107518 0.000202532 0.000163008 4 6 0.000501242 -0.000719869 -0.000063446 5 6 -0.000179775 -0.000765614 0.000237212 6 6 -0.000078599 -0.000774742 -0.000317198 7 1 -0.000073453 0.000010872 -0.000128553 8 1 -0.000271941 0.000107103 -0.000277869 9 1 -0.000390086 0.000527489 0.000131529 10 1 0.000190950 0.000769630 0.000319836 11 1 -0.000467949 0.000351885 -0.000636245 12 1 0.000030653 0.000454795 -0.000415166 13 6 0.002176546 0.000856574 -0.000991239 14 1 -0.001066714 -0.000047076 -0.000353370 15 1 -0.001399808 0.000858297 0.000607624 16 1 0.000075518 -0.000263686 0.000183559 17 6 0.003995404 0.000112983 0.001644267 18 1 -0.002092508 -0.002526695 -0.000470172 19 1 -0.000817715 0.000032039 0.000244085 20 1 -0.001169734 0.002868986 -0.001430347 21 6 0.000088993 0.000512949 0.000341228 22 1 0.000256882 -0.000179705 -0.000065892 23 1 -0.000011468 -0.000072807 -0.000105674 24 1 -0.000169924 -0.000111354 -0.000052435 25 6 -0.000329249 0.000215632 0.000073953 26 1 0.000142853 -0.000221957 -0.000002825 27 1 -0.000040224 -0.000046024 -0.000149637 28 6 -0.000014614 0.000001765 0.000113333 29 1 0.000002982 0.000007527 -0.000046389 30 1 0.000040453 -0.000023868 -0.000022636 31 6 -0.000022410 0.000012972 -0.000047588 32 1 0.000004259 0.000014084 0.000015445 33 6 -0.000038783 0.000032396 0.000001788 34 6 -0.000085699 -0.000016580 0.000016611 35 1 0.000093129 0.000002869 -0.000003099 36 1 -0.000005103 -0.000019095 -0.000008102 37 1 0.000026113 -0.000000628 0.000000420 38 6 0.000000909 -0.000001947 -0.000026796 39 1 -0.000008639 -0.000034046 0.000003082 40 7 -0.011468532 0.000777297 -0.000274500 41 1 0.003330912 0.002060059 0.003200101 42 1 0.000259430 0.002526757 -0.002328962 43 1 0.006479052 -0.005493981 -0.000339939 44 1 0.000579546 -0.000884231 0.000415407 45 1 0.000026447 -0.000002480 0.000029258 46 6 0.000004110 0.000021178 0.000020321 47 1 0.000003032 -0.000005962 -0.000007609 48 1 0.000003390 -0.000014354 -0.000001451 49 6 -0.000015747 -0.000001640 -0.000005564 50 6 -0.000006633 0.000029993 -0.000025234 51 1 -0.000017835 -0.000005523 0.000010351 52 1 0.000023979 -0.000026264 0.000015970 53 1 0.000010029 0.000006617 0.000009716 54 6 -0.000003455 0.000008838 0.000007576 55 1 0.000004801 -0.000007210 -0.000006333 56 6 0.000022264 0.000036373 0.000025487 57 1 -0.000004093 -0.000030614 -0.000013069 58 1 -0.000010332 -0.000003732 -0.000006542 59 17 -0.000017380 0.000005351 -0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.011468532 RMS 0.001316835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13165 NET REACTION COORDINATE UP TO THIS POINT = 0.41573 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.203805 0.227336 0.335320 2 6 0 -2.196531 0.188867 -0.659241 3 6 0 -2.356740 -1.065443 -0.189000 4 6 0 -3.210880 -2.047072 -0.943756 5 6 0 -4.632932 -2.183129 -0.352064 6 6 0 -5.398534 -0.883595 -0.505786 7 1 0 -2.659576 0.414341 -1.622185 8 1 0 -3.293911 -1.752468 -1.994564 9 1 0 -2.747785 -3.039818 -0.928783 10 1 0 -5.165756 -2.972244 -0.887169 11 1 0 -4.582421 -2.498354 0.693284 12 1 0 -5.555727 -0.603195 -1.550790 13 6 0 -5.583509 1.584501 -0.133954 14 1 0 -6.094420 1.571958 -1.100351 15 1 0 -6.187247 2.117205 0.608730 16 1 0 -4.659652 2.174432 -0.248107 17 6 0 -4.834801 0.113042 1.766919 18 1 0 -4.101344 0.890143 2.024185 19 1 0 -5.728873 0.335546 2.372356 20 1 0 -4.440516 -0.863365 2.051620 21 6 0 -1.713476 -1.595401 1.061780 22 1 0 -0.890266 -2.272832 0.799541 23 1 0 -1.301900 -0.812530 1.701041 24 1 0 -2.414349 -2.189371 1.659662 25 6 0 -1.372137 1.298795 -0.087245 26 1 0 -1.988425 2.204513 -0.006580 27 1 0 -1.026032 1.069268 0.923077 28 6 0 -0.148091 1.626150 -0.971850 29 1 0 0.490761 0.740907 -1.021460 30 1 0 -0.494596 1.814035 -1.995862 31 6 0 1.734988 2.749196 0.258836 32 1 0 2.209360 3.687915 0.545835 33 6 0 0.620430 2.830562 -0.483633 34 6 0 0.053710 4.164416 -0.887833 35 1 0 -0.986869 4.281473 -0.562282 36 1 0 0.626058 4.991269 -0.463877 37 1 0 0.055961 4.275524 -1.978353 38 6 0 2.448479 1.519330 0.731890 39 1 0 1.876118 0.611291 0.518480 40 7 0 -8.021968 -1.730448 0.121402 41 1 0 -8.354252 -2.239457 -0.690453 42 1 0 -8.043594 -2.369452 0.907543 43 1 0 -8.694699 -1.004515 0.312919 44 1 0 -6.552778 -1.129642 -0.144439 45 1 0 2.548972 1.572768 1.823065 46 6 0 3.848969 1.387603 0.101232 47 1 0 3.741416 1.338920 -0.986471 48 1 0 4.417290 2.301515 0.319633 49 6 0 4.629393 0.193454 0.591359 50 6 0 5.053538 0.236857 2.032217 51 1 0 4.194936 0.142115 2.706088 52 1 0 5.766482 -0.544633 2.294044 53 1 0 5.524085 1.200045 2.255460 54 6 0 4.908656 -0.809484 -0.257270 55 1 0 4.583572 -0.713923 -1.291336 56 6 0 5.650621 -2.059470 0.050192 57 1 0 5.123323 -2.937263 -0.325475 58 1 0 5.846302 -2.197458 1.111222 59 17 0 7.266682 -2.091596 -0.774629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684568 0.0704340 0.0628183 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.2646752264 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000024 0.000085 -0.000061 Rot= 1.000000 -0.000010 0.000008 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94887182 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99670245D+02 **** Warning!!: The smallest alpha delta epsilon is 0.88184472D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001398483 0.001586375 0.000274562 2 6 -0.000295613 -0.000008229 -0.000112101 3 6 0.000275927 0.000029535 0.000079667 4 6 0.000091962 0.000065568 -0.000117510 5 6 0.000490415 0.000810491 -0.000159695 6 6 0.000177543 -0.001077792 -0.000268008 7 1 0.000054051 0.000040603 0.000157473 8 1 -0.000072961 -0.000000718 0.000099196 9 1 0.000073039 -0.000076683 0.000086482 10 1 -0.000528069 -0.000871518 -0.000520237 11 1 -0.000048259 -0.000179795 0.000424161 12 1 -0.000095622 0.000416831 -0.000468993 13 6 0.000993620 0.001848625 -0.001700046 14 1 0.001076992 0.000188976 0.001698506 15 1 0.000523092 -0.000633615 -0.000465516 16 1 -0.002233246 -0.001832290 0.000194658 17 6 0.001390527 0.000588333 0.002261514 18 1 -0.002437806 -0.002508192 -0.000492980 19 1 0.002091664 -0.000709289 -0.001001950 20 1 -0.001157878 0.002577094 -0.000648475 21 6 0.001066569 0.000067321 0.000491863 22 1 -0.001021740 0.000799643 0.000191041 23 1 -0.000441466 -0.000827100 -0.000425915 24 1 0.000323566 0.000273843 -0.000226963 25 6 -0.000049078 -0.000076011 -0.000172493 26 1 -0.000234308 0.000225270 -0.000019841 27 1 0.000139987 -0.000075625 0.000184991 28 6 0.000083846 -0.000018344 0.000072444 29 1 -0.000046551 0.000054108 -0.000007111 30 1 0.000010438 -0.000007151 -0.000024477 31 6 -0.000017961 -0.000024526 -0.000012481 32 1 0.000004006 -0.000004741 0.000002899 33 6 -0.000020980 -0.000068099 0.000016781 34 6 0.000035461 -0.000102353 -0.000048478 35 1 -0.000120746 0.000000781 0.000024208 36 1 0.000093529 0.000124228 0.000044573 37 1 -0.000004439 0.000001480 -0.000029392 38 6 -0.000033850 -0.000060917 -0.000005418 39 1 0.000041456 0.000074008 0.000020435 40 7 0.002297883 -0.002994390 -0.000700396 41 1 0.000042293 -0.000843051 -0.001414560 42 1 0.000743453 -0.001973838 0.001480156 43 1 -0.004757826 0.005514670 0.000827694 44 1 0.000104457 -0.000323527 0.000417778 45 1 0.000005032 -0.000001703 -0.000015412 46 6 -0.000017280 -0.000003267 0.000000154 47 1 0.000002003 -0.000000101 -0.000011995 48 1 0.000013248 0.000015227 0.000000988 49 6 -0.000003139 -0.000013829 -0.000002589 50 6 -0.000008082 -0.000013838 0.000019982 51 1 0.000014835 0.000000680 -0.000010148 52 1 -0.000007246 0.000003969 0.000002102 53 1 0.000006071 0.000011059 0.000006647 54 6 -0.000002228 0.000006883 0.000007721 55 1 -0.000000832 -0.000000346 -0.000012846 56 6 0.000004176 0.000011475 -0.000016209 57 1 -0.000003622 -0.000011495 -0.000003312 58 1 0.000007659 -0.000007847 0.000025263 59 17 -0.000016455 0.000013147 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005514670 RMS 0.000909933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12732 NET REACTION COORDINATE UP TO THIS POINT = 0.54305 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.199088 0.230912 0.335388 2 6 0 -2.196939 0.189158 -0.659228 3 6 0 -2.356391 -1.065376 -0.188561 4 6 0 -3.210255 -2.047580 -0.943096 5 6 0 -4.632333 -2.183032 -0.353174 6 6 0 -5.396522 -0.884590 -0.505511 7 1 0 -2.658864 0.414516 -1.622214 8 1 0 -3.294974 -1.753701 -1.994226 9 1 0 -2.747865 -3.040520 -0.926752 10 1 0 -5.164525 -2.971544 -0.892989 11 1 0 -4.589368 -2.500089 0.690893 12 1 0 -5.557039 -0.600283 -1.550035 13 6 0 -5.583487 1.585792 -0.135782 14 1 0 -6.091978 1.571584 -1.100179 15 1 0 -6.193589 2.115219 0.604005 16 1 0 -4.663905 2.171631 -0.245169 17 6 0 -4.835719 0.113086 1.766883 18 1 0 -4.110407 0.871046 2.042755 19 1 0 -5.735016 0.327662 2.364656 20 1 0 -4.454294 -0.858905 2.036741 21 6 0 -1.712824 -1.594573 1.062317 22 1 0 -0.890467 -2.269301 0.798842 23 1 0 -1.304795 -0.815092 1.704299 24 1 0 -2.414106 -2.191050 1.655822 25 6 0 -1.372355 1.298776 -0.087096 26 1 0 -1.989644 2.204852 -0.005844 27 1 0 -1.025793 1.068114 0.922923 28 6 0 -0.148173 1.626033 -0.971735 29 1 0 0.490389 0.740725 -1.021098 30 1 0 -0.494294 1.813450 -1.996041 31 6 0 1.734970 2.749034 0.258713 32 1 0 2.209309 3.687797 0.545649 33 6 0 0.620330 2.830370 -0.483631 34 6 0 0.053693 4.164242 -0.887908 35 1 0 -0.987001 4.281386 -0.562036 36 1 0 0.626327 4.991387 -0.464112 37 1 0 0.055839 4.275324 -1.978475 38 6 0 2.448549 1.519253 0.731836 39 1 0 1.876143 0.611307 0.518865 40 7 0 -8.025402 -1.730725 0.124543 41 1 0 -8.330803 -2.237525 -0.702666 42 1 0 -8.056588 -2.381115 0.898654 43 1 0 -8.722296 -1.004437 0.312781 44 1 0 -6.530597 -1.133026 -0.132903 45 1 0 2.549501 1.572881 1.822996 46 6 0 3.848976 1.387577 0.101057 47 1 0 3.741532 1.338850 -0.986657 48 1 0 4.417302 2.301502 0.319517 49 6 0 4.629433 0.193448 0.591247 50 6 0 5.053642 0.236927 2.032117 51 1 0 4.195022 0.141977 2.705988 52 1 0 5.766713 -0.544522 2.293975 53 1 0 5.524073 1.200239 2.255480 54 6 0 4.908683 -0.809504 -0.257357 55 1 0 4.583742 -0.714001 -1.291488 56 6 0 5.650692 -2.059483 0.050131 57 1 0 5.123482 -2.937361 -0.325634 58 1 0 5.846316 -2.197521 1.111192 59 17 0 7.266685 -2.091595 -0.774744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684549 0.0704304 0.0628151 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.3068149870 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000215 -0.000212 -0.000106 Rot= 1.000000 -0.000046 0.000018 -0.000013 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94881318 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10341153D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86807298D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254040 0.001119428 -0.000897423 2 6 -0.000229641 0.000051049 0.000148869 3 6 0.000113970 0.000193831 -0.000078735 4 6 0.000400951 0.000127717 0.000021256 5 6 0.000624306 -0.000239038 -0.001321648 6 6 0.000842027 0.001365892 -0.000302669 7 1 -0.000104650 0.000041766 -0.000114398 8 1 0.000164208 -0.000041074 0.000270584 9 1 0.000205874 -0.000083444 -0.000006116 10 1 -0.000204828 -0.000051699 0.000055103 11 1 0.000458764 -0.000510846 0.001019252 12 1 -0.000031362 -0.000216516 0.000236571 13 6 -0.001116830 -0.000634465 0.000319288 14 1 0.000493325 0.000025790 -0.000113218 15 1 0.000901982 -0.000553649 -0.000191847 16 1 0.000834388 0.000863142 -0.000247556 17 6 -0.006726112 -0.000278472 -0.001851054 18 1 0.003508163 0.004681646 0.000747390 19 1 0.001147648 -0.000394022 -0.000405482 20 1 0.001965394 -0.005134760 0.002143892 21 6 -0.000413206 -0.000335046 -0.000319645 22 1 0.000013275 0.000039036 0.000011009 23 1 0.000102100 0.000338822 0.000194593 24 1 0.000096618 -0.000036967 0.000152935 25 6 -0.000323086 0.000295822 -0.000062396 26 1 0.000181791 -0.000200184 -0.000039736 27 1 0.000071763 0.000020862 0.000138473 28 6 -0.000064065 -0.000000829 -0.000008680 29 1 0.000022675 -0.000010957 0.000017578 30 1 -0.000002187 0.000022826 0.000029323 31 6 -0.000012005 -0.000027498 0.000018509 32 1 0.000002331 -0.000012163 -0.000007439 33 6 0.000015505 -0.000002117 0.000023349 34 6 0.000010242 0.000053339 0.000036641 35 1 0.000007686 0.000003287 -0.000027425 36 1 -0.000017730 -0.000042346 -0.000019955 37 1 -0.000019248 -0.000009456 0.000000588 38 6 0.000020101 0.000028151 0.000043649 39 1 0.000009580 -0.000010348 -0.000010299 40 7 -0.006700306 0.005334307 -0.001394330 41 1 -0.000151265 0.000998379 0.000617975 42 1 0.000196541 -0.002555365 0.003095517 43 1 0.004535212 -0.004895116 -0.001963536 44 1 -0.002053574 0.000670998 0.000081716 45 1 -0.000021334 0.000007952 -0.000036418 46 6 0.000011411 -0.000013315 -0.000000622 47 1 -0.000006330 0.000003403 -0.000009060 48 1 -0.000001278 0.000003604 -0.000007834 49 6 0.000004086 -0.000000131 0.000007208 50 6 0.000006309 -0.000010378 0.000043422 51 1 0.000031849 0.000006063 -0.000016179 52 1 -0.000031491 0.000035485 -0.000013510 53 1 -0.000018526 -0.000037360 -0.000012940 54 6 0.000011757 -0.000015934 -0.000000781 55 1 -0.000007230 0.000005708 -0.000001442 56 6 -0.000009829 -0.000028223 -0.000024566 57 1 0.000000732 0.000025682 0.000018596 58 1 0.000008571 -0.000003686 0.000007533 59 17 -0.000009060 0.000021420 0.000006123 ------------------------------------------------------------------- Cartesian Forces: Max 0.006726112 RMS 0.001262493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13490 NET REACTION COORDINATE UP TO THIS POINT = 0.67795 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.198561 0.232318 0.334285 2 6 0 -2.196991 0.190149 -0.658620 3 6 0 -2.355699 -1.064424 -0.187589 4 6 0 -3.208964 -2.047432 -0.942103 5 6 0 -4.631453 -2.182765 -0.353632 6 6 0 -5.396632 -0.882711 -0.505624 7 1 0 -2.659761 0.415828 -1.621236 8 1 0 -3.292492 -1.754986 -1.993138 9 1 0 -2.745890 -3.040946 -0.923748 10 1 0 -5.163552 -2.974618 -0.893356 11 1 0 -4.586070 -2.500752 0.692415 12 1 0 -5.564137 -0.599586 -1.550086 13 6 0 -5.581151 1.585408 -0.134898 14 1 0 -6.080186 1.577875 -1.098885 15 1 0 -6.186156 2.110796 0.607280 16 1 0 -4.661969 2.164240 -0.240617 17 6 0 -4.838867 0.111409 1.766209 18 1 0 -4.121729 0.895395 2.052953 19 1 0 -5.744847 0.314326 2.359816 20 1 0 -4.434178 -0.866020 2.040811 21 6 0 -1.713187 -1.594134 1.062743 22 1 0 -0.894125 -2.268330 0.797124 23 1 0 -1.306259 -0.818073 1.707209 24 1 0 -2.415037 -2.190370 1.654501 25 6 0 -1.372147 1.299601 -0.086901 26 1 0 -1.989173 2.205587 -0.005505 27 1 0 -1.024337 1.068945 0.923392 28 6 0 -0.148097 1.626270 -0.971749 29 1 0 0.490073 0.740800 -1.020577 30 1 0 -0.493954 1.813290 -1.996318 31 6 0 1.735442 2.749146 0.258293 32 1 0 2.210048 3.687822 0.544789 33 6 0 0.620713 2.830450 -0.483933 34 6 0 0.054121 4.164331 -0.888561 35 1 0 -0.986682 4.281333 -0.562632 36 1 0 0.627104 4.991869 -0.465488 37 1 0 0.055551 4.274865 -1.979393 38 6 0 2.449045 1.519453 0.731582 39 1 0 1.876514 0.611602 0.518944 40 7 0 -8.032736 -1.733058 0.123896 41 1 0 -8.317966 -2.229678 -0.712176 42 1 0 -8.049338 -2.397990 0.895996 43 1 0 -8.720985 -1.013563 0.315178 44 1 0 -6.536809 -1.133008 -0.123710 45 1 0 2.550312 1.573252 1.822688 46 6 0 3.849295 1.387579 0.100578 47 1 0 3.741596 1.338591 -0.987199 48 1 0 4.417776 2.301569 0.318598 49 6 0 4.629736 0.193490 0.591007 50 6 0 5.054059 0.237186 2.031894 51 1 0 4.195685 0.142669 2.705841 52 1 0 5.766756 -0.544286 2.293820 53 1 0 5.524755 1.200259 2.254951 54 6 0 4.908861 -0.809653 -0.257434 55 1 0 4.583845 -0.714344 -1.291636 56 6 0 5.650801 -2.059646 0.050237 57 1 0 5.123465 -2.937543 -0.325294 58 1 0 5.846667 -2.197598 1.111361 59 17 0 7.266688 -2.091927 -0.774754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683948 0.0704191 0.0628039 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.1759378872 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000193 -0.000105 0.000096 Rot= 1.000000 -0.000009 -0.000005 -0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94887364 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10417659D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87614638D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001277382 -0.001255776 -0.000334149 2 6 -0.000231105 -0.000187325 0.000249038 3 6 -0.000248587 0.000634689 -0.000463857 4 6 0.000608945 -0.000274799 0.000134949 5 6 -0.000211237 -0.001064607 -0.000632410 6 6 -0.000923605 -0.000361374 -0.000078809 7 1 -0.000039274 -0.000031389 -0.000085311 8 1 0.000179600 0.000054289 -0.000087796 9 1 -0.000057942 0.000383171 -0.000058858 10 1 0.000410404 0.001177046 0.000720845 11 1 0.000085872 0.000045402 -0.000354180 12 1 0.000226954 -0.000487171 0.000667292 13 6 -0.000229327 -0.001676227 0.001935851 14 1 -0.001669935 -0.000270909 -0.002575467 15 1 -0.000567398 0.000822396 0.000624624 16 1 0.003326154 0.002740214 -0.000260291 17 6 0.002957229 -0.000059599 0.003445371 18 1 -0.002844729 -0.003079081 -0.001865380 19 1 0.001639497 -0.001160363 -0.000468198 20 1 -0.001915956 0.003985939 -0.000410046 21 6 -0.001421949 -0.000133163 -0.000511774 22 1 0.001235563 -0.000847040 -0.000074535 23 1 0.000577914 0.001137487 0.000505973 24 1 -0.000222351 -0.000433043 0.000371022 25 6 -0.000081979 0.000178065 0.000332097 26 1 0.000135784 -0.000087455 0.000000786 27 1 -0.000154457 0.000073962 -0.000218882 28 6 -0.000095752 0.000042516 -0.000075968 29 1 0.000082059 -0.000073312 0.000001635 30 1 0.000006276 0.000028279 0.000087752 31 6 -0.000025842 -0.000045164 -0.000002997 32 1 0.000009275 0.000039550 0.000009811 33 6 0.000030487 0.000078669 -0.000020010 34 6 0.000002240 0.000097889 -0.000046144 35 1 0.000089390 0.000035562 -0.000005249 36 1 -0.000112037 -0.000147658 -0.000054240 37 1 0.000018934 -0.000026372 0.000124483 38 6 0.000018835 0.000063307 0.000048422 39 1 -0.000008667 -0.000059565 -0.000021206 40 7 0.002708685 -0.002847243 0.004086568 41 1 -0.001744946 -0.000433012 -0.001221145 42 1 -0.000697066 0.002230746 -0.002357273 43 1 -0.001517362 0.000154498 -0.000193651 44 1 -0.000582842 0.001045507 -0.000823704 45 1 -0.000032739 0.000017286 -0.000024799 46 6 0.000040684 -0.000014602 -0.000059246 47 1 0.000006899 -0.000003465 0.000054145 48 1 -0.000018960 -0.000020530 -0.000003727 49 6 0.000000044 0.000000067 -0.000002272 50 6 -0.000036114 0.000011009 -0.000091100 51 1 -0.000071186 -0.000002513 0.000041661 52 1 0.000066344 -0.000066905 0.000012475 53 1 0.000026872 0.000056241 0.000002864 54 6 -0.000003328 -0.000010166 -0.000015667 55 1 0.000007804 0.000003059 0.000047117 56 6 0.000001480 -0.000026845 0.000036668 57 1 0.000003015 0.000020987 0.000014495 58 1 -0.000019121 0.000014123 -0.000049310 59 17 0.000005172 0.000014719 -0.000008295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004086568 RMS 0.000984986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12373 NET REACTION COORDINATE UP TO THIS POINT = 0.80168 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.194926 0.231014 0.333909 2 6 0 -2.197772 0.191133 -0.657844 3 6 0 -2.356590 -1.063422 -0.187550 4 6 0 -3.207920 -2.046376 -0.942985 5 6 0 -4.631277 -2.182514 -0.353912 6 6 0 -5.399558 -0.881650 -0.503923 7 1 0 -2.661500 0.417209 -1.620111 8 1 0 -3.287707 -1.754917 -1.993979 9 1 0 -2.743970 -3.039646 -0.923123 10 1 0 -5.165088 -2.971837 -0.890269 11 1 0 -4.579213 -2.502201 0.692259 12 1 0 -5.565386 -0.600377 -1.548463 13 6 0 -5.575212 1.585927 -0.134628 14 1 0 -6.077897 1.574537 -1.102885 15 1 0 -6.182680 2.111293 0.608592 16 1 0 -4.652565 2.183843 -0.240967 17 6 0 -4.838192 0.111282 1.768086 18 1 0 -4.123547 0.888444 2.052457 19 1 0 -5.741787 0.310919 2.362093 20 1 0 -4.443449 -0.861576 2.044583 21 6 0 -1.714187 -1.593743 1.063172 22 1 0 -0.881940 -2.265041 0.801025 23 1 0 -1.313158 -0.808006 1.710373 24 1 0 -2.415405 -2.197515 1.652831 25 6 0 -1.372518 1.300779 -0.086743 26 1 0 -1.987821 2.206978 -0.006278 27 1 0 -1.024781 1.071212 0.923822 28 6 0 -0.148445 1.626417 -0.971775 29 1 0 0.489913 0.740776 -1.019971 30 1 0 -0.494066 1.813468 -1.996254 31 6 0 1.735493 2.749324 0.257813 32 1 0 2.210740 3.688062 0.543244 33 6 0 0.620597 2.830679 -0.484223 34 6 0 0.054411 4.164454 -0.889411 35 1 0 -0.985393 4.282624 -0.563167 36 1 0 0.628360 4.991230 -0.467708 37 1 0 0.055271 4.274116 -1.980448 38 6 0 2.449158 1.519675 0.731363 39 1 0 1.876722 0.611507 0.518839 40 7 0 -8.034450 -1.737515 0.122738 41 1 0 -8.322181 -2.220040 -0.717360 42 1 0 -8.053342 -2.415527 0.876952 43 1 0 -8.737575 -1.027944 0.327507 44 1 0 -6.554012 -1.123678 -0.126939 45 1 0 2.550582 1.573856 1.822452 46 6 0 3.849252 1.387449 0.100212 47 1 0 3.741168 1.338044 -0.987606 48 1 0 4.418105 2.301352 0.317386 49 6 0 4.629488 0.193370 0.590912 50 6 0 5.054005 0.237293 2.031761 51 1 0 4.195955 0.143302 2.706056 52 1 0 5.767074 -0.544149 2.293917 53 1 0 5.525054 1.200630 2.253974 54 6 0 4.908597 -0.809919 -0.257391 55 1 0 4.583686 -0.714762 -1.291617 56 6 0 5.650469 -2.059898 0.050492 57 1 0 5.122933 -2.937834 -0.324628 58 1 0 5.846587 -2.197667 1.111622 59 17 0 7.266299 -2.092274 -0.774578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682696 0.0704216 0.0628037 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.0042550800 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000085 0.000062 -0.000042 Rot= 1.000000 -0.000007 0.000005 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94895309 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10492485D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88142847D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000712406 0.001047773 0.001069691 2 6 -0.000259187 0.000260465 0.000088375 3 6 0.000321973 -0.000097461 -0.000044140 4 6 -0.000048414 -0.000507670 0.000203971 5 6 -0.000304507 0.000332041 0.000744103 6 6 -0.001274112 -0.002238008 -0.000158060 7 1 0.000032870 -0.000056379 0.000021610 8 1 -0.000147139 0.000174818 -0.000427641 9 1 -0.000219154 0.000441309 -0.000013604 10 1 -0.000047456 -0.000249575 -0.000231449 11 1 -0.000374529 0.000434346 -0.000817498 12 1 0.000272842 -0.000104471 0.000157844 13 6 0.003626999 0.003301994 -0.001185884 14 1 0.000165035 0.000271358 0.000638075 15 1 -0.000165579 -0.000021869 -0.000285927 16 1 -0.003334984 -0.002806698 0.000442191 17 6 -0.000393033 0.000081856 0.000436166 18 1 0.000034409 0.000062944 -0.000561779 19 1 0.000196587 -0.000194059 -0.000252445 20 1 0.000501786 -0.000468590 0.000379234 21 6 0.002325903 -0.000015457 0.001414250 22 1 -0.002414573 0.002052542 0.000729924 23 1 -0.000974088 -0.002305760 -0.001461582 24 1 0.000986805 0.000690331 -0.000411279 25 6 0.000154676 -0.000226615 0.000305177 26 1 -0.000275500 0.000274082 0.000028452 27 1 -0.000134547 0.000028732 -0.000237759 28 6 0.000134797 -0.000061811 0.000060925 29 1 -0.000026495 0.000035545 -0.000031555 30 1 -0.000021081 -0.000000404 0.000000528 31 6 0.000002446 -0.000032473 -0.000060954 32 1 -0.000018722 0.000009130 0.000039739 33 6 0.000058120 -0.000048818 -0.000029238 34 6 0.000265706 -0.000161594 -0.000413019 35 1 -0.000340870 0.000064506 0.000146863 36 1 0.000069119 0.000181767 0.000096881 37 1 0.000020843 -0.000036499 0.000187332 38 6 -0.000056108 0.000014410 0.000028663 39 1 0.000026968 0.000058971 0.000030433 40 7 -0.001212954 0.004353199 0.003492031 41 1 -0.001987364 -0.001642499 -0.004006169 42 1 0.000130106 -0.000380547 0.001354147 43 1 0.002235902 -0.002627362 -0.000945699 44 1 0.001775029 0.000141807 -0.000441086 45 1 -0.000045864 -0.000000735 -0.000036439 46 6 0.000023025 -0.000027149 -0.000161631 47 1 0.000022450 -0.000017296 0.000110073 48 1 -0.000018890 0.000008752 0.000035141 49 6 0.000024004 -0.000062177 -0.000013887 50 6 0.000199500 0.000066178 -0.000087442 51 1 -0.000109204 -0.000010368 0.000061355 52 1 -0.000069391 0.000051298 -0.000041595 53 1 -0.000034288 -0.000061630 0.000015117 54 6 -0.000006177 -0.000002076 0.000019217 55 1 0.000000098 0.000005800 0.000034728 56 6 0.000013332 -0.000016457 0.000078784 57 1 0.000016331 0.000009239 -0.000007902 58 1 -0.000038284 0.000027495 -0.000063057 59 17 0.000002428 -0.000000183 -0.000022299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353199 RMS 0.000955808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12566 NET REACTION COORDINATE UP TO THIS POINT = 0.92734 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.192255 0.232186 0.335785 2 6 0 -2.198427 0.192526 -0.657466 3 6 0 -2.356173 -1.062724 -0.187036 4 6 0 -3.207655 -2.046148 -0.942736 5 6 0 -4.631503 -2.182900 -0.353975 6 6 0 -5.399628 -0.884111 -0.503474 7 1 0 -2.661842 0.417912 -1.620268 8 1 0 -3.287170 -1.753962 -1.994428 9 1 0 -2.744176 -3.038073 -0.923968 10 1 0 -5.165308 -2.968777 -0.891804 11 1 0 -4.582789 -2.503331 0.689346 12 1 0 -5.551889 -0.602279 -1.548466 13 6 0 -5.571329 1.588780 -0.135915 14 1 0 -6.071731 1.573817 -1.106116 15 1 0 -6.181775 2.118158 0.604527 16 1 0 -4.650687 2.174763 -0.236265 17 6 0 -4.836951 0.110499 1.769372 18 1 0 -4.116132 0.885573 2.043902 19 1 0 -5.735659 0.314721 2.366520 20 1 0 -4.444396 -0.863801 2.051673 21 6 0 -1.713663 -1.592206 1.064096 22 1 0 -0.896082 -2.265256 0.799459 23 1 0 -1.307217 -0.819418 1.708351 24 1 0 -2.414174 -2.189800 1.656087 25 6 0 -1.373005 1.301442 -0.086376 26 1 0 -1.988431 2.208278 -0.007009 27 1 0 -1.027594 1.072330 0.924058 28 6 0 -0.148475 1.626401 -0.971398 29 1 0 0.489396 0.740720 -1.019611 30 1 0 -0.494470 1.813519 -1.995742 31 6 0 1.735718 2.749271 0.257610 32 1 0 2.211171 3.688169 0.542485 33 6 0 0.620780 2.830658 -0.484265 34 6 0 0.054682 4.164384 -0.889861 35 1 0 -0.985371 4.282766 -0.563074 36 1 0 0.628927 4.991978 -0.468870 37 1 0 0.055097 4.273585 -1.980824 38 6 0 2.449250 1.519733 0.731306 39 1 0 1.876781 0.611728 0.518803 40 7 0 -8.043372 -1.740479 0.120929 41 1 0 -8.342289 -2.224889 -0.718686 42 1 0 -8.053258 -2.427986 0.870887 43 1 0 -8.746545 -1.039879 0.338289 44 1 0 -6.532629 -1.112202 -0.140580 45 1 0 2.550367 1.574093 1.822378 46 6 0 3.849315 1.387362 0.100007 47 1 0 3.740974 1.337702 -0.987702 48 1 0 4.418181 2.301355 0.316939 49 6 0 4.629633 0.193349 0.590853 50 6 0 5.054272 0.237488 2.031617 51 1 0 4.196193 0.143717 2.706140 52 1 0 5.766593 -0.544056 2.293548 53 1 0 5.525618 1.200283 2.253706 54 6 0 4.908666 -0.809979 -0.257355 55 1 0 4.583493 -0.714830 -1.291513 56 6 0 5.650596 -2.059918 0.050520 57 1 0 5.122989 -2.937790 -0.324549 58 1 0 5.846340 -2.197663 1.111566 59 17 0 7.266422 -2.092178 -0.774670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681636 0.0704105 0.0627931 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.9608261702 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000067 -0.000098 -0.000096 Rot= 1.000000 -0.000007 0.000004 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94906183 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10365133D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85378348D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453509 0.001091437 0.000511156 2 6 -0.000522271 -0.000077858 -0.000041938 3 6 -0.000339650 0.000434289 0.000112498 4 6 -0.000358249 0.000481064 0.000035188 5 6 0.000792112 0.000862501 -0.000069178 6 6 0.002033775 0.000081316 -0.000878207 7 1 0.000149967 -0.000079856 0.000099222 8 1 -0.000160492 0.000064664 0.000121196 9 1 0.000193501 -0.000360087 0.000080398 10 1 -0.000508057 -0.001106623 -0.000763411 11 1 -0.000040652 -0.000159793 0.000794752 12 1 -0.000030252 0.000514258 -0.000698552 13 6 -0.000738562 -0.000989667 0.000212891 14 1 0.000600351 0.000451826 0.001080342 15 1 0.000556202 -0.000818451 -0.000835418 16 1 0.000921552 0.000669228 -0.000463366 17 6 0.001093193 -0.000776257 0.000260772 18 1 -0.000131312 0.000151221 0.000179978 19 1 -0.000582478 0.000406889 -0.000033294 20 1 0.000046996 0.000583313 -0.000587585 21 6 -0.002950421 -0.000698788 -0.001254624 22 1 0.002266094 -0.001656888 -0.000578403 23 1 0.001155533 0.002615479 0.001432871 24 1 -0.000431702 -0.000337096 0.000222806 25 6 -0.000285311 0.000300991 -0.000130169 26 1 -0.000068940 0.000085642 -0.000008624 27 1 0.000183778 -0.000116606 0.000301567 28 6 -0.000038008 0.000088264 0.000086808 29 1 0.000064060 -0.000090656 -0.000016338 30 1 0.000000458 -0.000021684 0.000001199 31 6 0.000051878 0.000064265 -0.000052978 32 1 -0.000034366 -0.000050850 0.000034471 33 6 0.000025671 0.000008116 -0.000026920 34 6 0.000171481 0.000081070 -0.000170908 35 1 -0.000090926 0.000060503 0.000063520 36 1 -0.000094457 -0.000106255 0.000006395 37 1 0.000007790 -0.000040553 0.000113414 38 6 -0.000012957 0.000051297 0.000024648 39 1 -0.000009796 -0.000019501 0.000018845 40 7 -0.001170072 -0.002175254 0.002417358 41 1 -0.001055270 0.000437674 -0.001518069 42 1 0.000113787 0.001702944 -0.000314821 43 1 -0.000005760 -0.000671684 -0.000427914 44 1 -0.001226085 -0.000899512 0.000690838 45 1 -0.000005763 -0.000009564 -0.000017186 46 6 0.000027232 -0.000015893 -0.000077054 47 1 0.000027307 -0.000012991 0.000066201 48 1 -0.000029167 -0.000012438 0.000026097 49 6 -0.000022796 0.000010069 -0.000000316 50 6 -0.000147391 0.000021477 -0.000130599 51 1 -0.000050822 0.000013943 -0.000000419 52 1 0.000148768 -0.000161262 0.000045566 53 1 0.000060956 0.000150333 0.000054753 54 6 -0.000017860 -0.000019052 -0.000027381 55 1 0.000016255 -0.000005934 0.000035890 56 6 -0.000002821 0.000010060 -0.000026052 57 1 0.000017445 -0.000012933 -0.000030612 58 1 0.000025201 0.000013712 0.000031761 59 17 -0.000042183 -0.000003859 0.000016934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950421 RMS 0.000648625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13210 NET REACTION COORDINATE UP TO THIS POINT = 1.05944 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.190152 0.233703 0.335664 2 6 0 -2.199660 0.192594 -0.656864 3 6 0 -2.357841 -1.062570 -0.187069 4 6 0 -3.208386 -2.046056 -0.942590 5 6 0 -4.631007 -2.182685 -0.354345 6 6 0 -5.395951 -0.883730 -0.506573 7 1 0 -2.660764 0.417495 -1.620400 8 1 0 -3.290510 -1.752599 -1.994301 9 1 0 -2.742269 -3.038238 -0.923573 10 1 0 -5.163586 -2.974505 -0.893224 11 1 0 -4.584794 -2.499608 0.690940 12 1 0 -5.541626 -0.597769 -1.552292 13 6 0 -5.566783 1.588589 -0.135568 14 1 0 -6.064377 1.583906 -1.100674 15 1 0 -6.169679 2.119438 0.606353 16 1 0 -4.643828 2.166454 -0.239248 17 6 0 -4.834285 0.111427 1.769398 18 1 0 -4.110074 0.885261 2.040229 19 1 0 -5.734082 0.322139 2.365348 20 1 0 -4.444783 -0.863298 2.049608 21 6 0 -1.714041 -1.591892 1.064426 22 1 0 -0.876591 -2.261833 0.805055 23 1 0 -1.313291 -0.799638 1.709212 24 1 0 -2.413486 -2.196433 1.655323 25 6 0 -1.374066 1.302247 -0.086040 26 1 0 -1.990298 2.209577 -0.008648 27 1 0 -1.027806 1.074784 0.925615 28 6 0 -0.148788 1.626593 -0.970880 29 1 0 0.489015 0.740671 -1.018702 30 1 0 -0.494747 1.813204 -1.995431 31 6 0 1.735811 2.749289 0.257622 32 1 0 2.211132 3.687884 0.542988 33 6 0 0.620803 2.830787 -0.484136 34 6 0 0.054783 4.164529 -0.889653 35 1 0 -0.985587 4.282798 -0.562767 36 1 0 0.628505 4.991769 -0.467914 37 1 0 0.055731 4.273807 -1.980318 38 6 0 2.449193 1.519723 0.731374 39 1 0 1.876637 0.611691 0.519050 40 7 0 -8.051887 -1.745957 0.121260 41 1 0 -8.367507 -2.235016 -0.711981 42 1 0 -8.062545 -2.421981 0.879694 43 1 0 -8.751445 -1.042803 0.336394 44 1 0 -6.526710 -1.114754 -0.147124 45 1 0 2.550219 1.574008 1.822447 46 6 0 3.849345 1.387267 0.100140 47 1 0 3.741476 1.337784 -0.987447 48 1 0 4.417952 2.301145 0.317719 49 6 0 4.629613 0.193219 0.590828 50 6 0 5.054310 0.237449 2.031573 51 1 0 4.195428 0.142192 2.705634 52 1 0 5.769141 -0.543747 2.293738 53 1 0 5.524275 1.202263 2.254255 54 6 0 4.908616 -0.810036 -0.257428 55 1 0 4.583478 -0.714727 -1.291495 56 6 0 5.650614 -2.059941 0.050385 57 1 0 5.123217 -2.937931 -0.324926 58 1 0 5.846352 -2.197485 1.111532 59 17 0 7.266366 -2.092212 -0.774774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680675 0.0704052 0.0627863 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.8261795636 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000112 0.000123 0.000060 Rot= 1.000000 0.000022 -0.000003 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94907174 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99568400D+02 **** Warning!!: The smallest alpha delta epsilon is 0.84601907D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000788761 -0.000930975 -0.000031943 2 6 -0.000041131 0.000454154 0.000134208 3 6 0.000462430 -0.000818358 0.000401033 4 6 0.000382759 -0.000297247 -0.000386800 5 6 0.000097402 -0.001461833 -0.000777529 6 6 0.000333109 0.000853673 -0.000557508 7 1 -0.000103976 0.000013259 -0.000091243 8 1 0.000098425 -0.000192940 0.000382694 9 1 -0.000247720 0.000424213 -0.000107394 10 1 0.000401016 0.001183447 0.000681228 11 1 0.000044904 -0.000244471 0.000255626 12 1 -0.000162799 0.000147982 -0.000123441 13 6 0.000932790 -0.000889308 0.002451955 14 1 -0.001506721 -0.000452896 -0.002324107 15 1 -0.000220256 0.000127368 0.000166480 16 1 0.002184502 0.001720543 -0.000193463 17 6 -0.000099255 0.000460947 -0.000306646 18 1 -0.000327636 -0.000088368 0.000327964 19 1 0.000373681 0.000011888 -0.000253861 20 1 0.000201329 -0.000038715 -0.000062933 21 6 0.004006175 0.001185295 0.001869646 22 1 -0.003733210 0.002967509 0.000773737 23 1 -0.001796156 -0.004024139 -0.002291858 24 1 0.001041702 0.000803615 -0.000404184 25 6 -0.000299040 0.000380003 0.000257414 26 1 0.000217416 -0.000252601 0.000028911 27 1 -0.000160612 0.000040574 -0.000342063 28 6 -0.000115982 -0.000035223 -0.000006291 29 1 -0.000019723 -0.000030539 0.000012101 30 1 0.000046267 -0.000010459 0.000046083 31 6 -0.000014285 -0.000065875 -0.000030151 32 1 0.000019097 0.000069564 0.000020451 33 6 -0.000033604 -0.000005629 0.000016486 34 6 -0.000093197 -0.000037026 0.000056170 35 1 0.000081455 0.000031792 -0.000040206 36 1 0.000013872 0.000027216 0.000028264 37 1 -0.000018530 0.000011698 -0.000050815 38 6 -0.000021974 -0.000035138 -0.000001297 39 1 0.000002579 -0.000003167 0.000002352 40 7 -0.001760328 -0.002120081 0.000118587 41 1 0.000221305 0.000591640 0.000049792 42 1 0.000272646 0.000312446 0.000088614 43 1 -0.000496133 0.000647766 -0.000005015 44 1 -0.000962092 -0.000446322 0.000213268 45 1 0.000009349 0.000010045 -0.000012670 46 6 -0.000010882 -0.000030056 0.000049766 47 1 -0.000014238 0.000004129 -0.000039379 48 1 0.000025909 0.000034449 0.000002762 49 6 0.000063103 0.000016424 0.000043786 50 6 0.000480683 0.000096995 0.000352039 51 1 0.000267356 0.000004304 -0.000100902 52 1 -0.000523588 0.000530722 -0.000159829 53 1 -0.000284508 -0.000609069 -0.000097025 54 6 0.000002210 -0.000036649 -0.000014793 55 1 -0.000005359 -0.000013917 -0.000019355 56 6 -0.000013195 -0.000030263 -0.000007430 57 1 0.000015453 0.000033565 0.000024210 58 1 0.000006256 -0.000009448 -0.000021287 59 17 -0.000007815 0.000013489 0.000005787 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024139 RMS 0.000812820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13493 NET REACTION COORDINATE UP TO THIS POINT = 1.19437 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.186149 0.232687 0.334722 2 6 0 -2.200158 0.193762 -0.656971 3 6 0 -2.356891 -1.062216 -0.186369 4 6 0 -3.207485 -2.046669 -0.942495 5 6 0 -4.629659 -2.183197 -0.354833 6 6 0 -5.395595 -0.882082 -0.508032 7 1 0 -2.660657 0.417143 -1.621722 8 1 0 -3.290257 -1.752067 -1.993103 9 1 0 -2.741864 -3.038080 -0.924896 10 1 0 -5.162661 -2.972283 -0.892219 11 1 0 -4.584249 -2.497486 0.692039 12 1 0 -5.539578 -0.591990 -1.553969 13 6 0 -5.561083 1.588498 -0.135014 14 1 0 -6.071990 1.582962 -1.098671 15 1 0 -6.157424 2.119885 0.610849 16 1 0 -4.634240 2.176816 -0.251789 17 6 0 -4.833160 0.111817 1.768262 18 1 0 -4.108479 0.883013 2.043844 19 1 0 -5.735193 0.330305 2.359629 20 1 0 -4.447146 -0.863526 2.046512 21 6 0 -1.713470 -1.589491 1.064810 22 1 0 -0.896227 -2.261759 0.799925 23 1 0 -1.306154 -0.816002 1.706250 24 1 0 -2.412940 -2.185937 1.658528 25 6 0 -1.375027 1.303122 -0.086040 26 1 0 -1.989842 2.210115 -0.008920 27 1 0 -1.030182 1.075805 0.925439 28 6 0 -0.149330 1.626428 -0.970504 29 1 0 0.487960 0.740196 -1.017345 30 1 0 -0.494653 1.812438 -1.995338 31 6 0 1.735568 2.749167 0.257764 32 1 0 2.210532 3.687945 0.543765 33 6 0 0.620400 2.830676 -0.483884 34 6 0 0.054531 4.164459 -0.889195 35 1 0 -0.985656 4.283143 -0.562991 36 1 0 0.627586 4.991362 -0.466210 37 1 0 0.056466 4.274146 -1.979738 38 6 0 2.449008 1.519541 0.731470 39 1 0 1.876387 0.611404 0.519326 40 7 0 -8.058466 -1.750459 0.122178 41 1 0 -8.388614 -2.247207 -0.701311 42 1 0 -8.072725 -2.410349 0.893724 43 1 0 -8.753945 -1.039502 0.328540 44 1 0 -6.535893 -1.123901 -0.150880 45 1 0 2.550216 1.573820 1.822579 46 6 0 3.849288 1.387309 0.100350 47 1 0 3.741844 1.338170 -0.987269 48 1 0 4.417593 2.301296 0.318656 49 6 0 4.629718 0.193348 0.590897 50 6 0 5.054138 0.237337 2.031625 51 1 0 4.196161 0.143828 2.705629 52 1 0 5.763859 -0.544339 2.292580 53 1 0 5.525726 1.197614 2.255167 54 6 0 4.908559 -0.810001 -0.257387 55 1 0 4.583278 -0.714712 -1.291502 56 6 0 5.650578 -2.059938 0.050229 57 1 0 5.123297 -2.937784 -0.325307 58 1 0 5.846388 -2.197708 1.111269 59 17 0 7.266311 -2.092113 -0.774858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680477 0.0704037 0.0627837 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.8610527117 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000237 0.000046 0.000002 Rot= 1.000000 0.000013 -0.000003 0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94912315 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10055967D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84753600D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608930 0.000676358 -0.000094650 2 6 -0.000364735 -0.000598405 -0.000015721 3 6 -0.000381033 0.000917603 -0.000279769 4 6 0.000567265 0.000520018 0.000202758 5 6 -0.000051167 0.000566319 0.000147460 6 6 -0.001887924 -0.001345733 -0.000420451 7 1 0.000069837 0.000005247 0.000222702 8 1 0.000167400 -0.000091986 -0.000050290 9 1 0.000059279 -0.000104963 -0.000022433 10 1 -0.000209381 -0.000123177 -0.000010754 11 1 0.000005064 -0.000261382 -0.000261435 12 1 -0.000097201 -0.000396965 0.000473513 13 6 0.004055669 0.002727478 -0.001540299 14 1 0.000163487 -0.000364144 0.000420583 15 1 -0.000406808 0.000442555 0.000449154 16 1 -0.002988038 -0.002341800 0.000608229 17 6 -0.000625912 0.000896892 -0.000047973 18 1 -0.000010545 0.000093731 -0.000032391 19 1 0.000835526 -0.000733805 -0.000284518 20 1 0.000155575 -0.000688415 0.000766664 21 6 -0.003297721 -0.000782985 -0.001519557 22 1 0.002552895 -0.002017735 -0.000657383 23 1 0.001306575 0.003026597 0.001804386 24 1 -0.000525694 -0.000496816 0.000344516 25 6 -0.000069061 0.000085800 -0.000033115 26 1 -0.000219614 0.000292314 0.000026526 27 1 0.000034306 -0.000112638 0.000047457 28 6 -0.000038306 0.000053859 0.000046849 29 1 0.000041204 -0.000056987 -0.000004264 30 1 0.000029868 0.000008089 0.000029537 31 6 -0.000061339 -0.000015482 0.000017396 32 1 -0.000005346 -0.000032762 -0.000035688 33 6 0.000033812 -0.000088622 0.000065401 34 6 0.000028508 -0.000044152 0.000058266 35 1 -0.000142009 -0.000025351 -0.000006010 36 1 0.000116270 0.000094141 -0.000000247 37 1 -0.000021802 0.000048117 -0.000092267 38 6 -0.000023686 -0.000056280 0.000010233 39 1 0.000040473 0.000046324 -0.000009271 40 7 -0.002695087 -0.000399635 -0.000474742 41 1 0.001071482 0.000005214 0.000343244 42 1 0.000469200 -0.000602848 0.000159300 43 1 0.000248769 0.000781391 0.000135898 44 1 0.001489119 0.000462958 -0.000472077 45 1 -0.000009568 0.000015817 -0.000045235 46 6 0.000018663 0.000026388 0.000070367 47 1 -0.000031504 0.000022574 -0.000051688 48 1 0.000013001 -0.000002830 -0.000035801 49 6 -0.000079818 0.000092350 -0.000012692 50 6 -0.001161401 -0.000299943 -0.000634410 51 1 -0.000320953 -0.000017085 0.000148581 52 1 0.000985594 -0.001037024 0.000380352 53 1 0.000556532 0.001214184 0.000139347 54 6 -0.000017000 0.000023436 -0.000021785 55 1 0.000011593 -0.000007784 0.000037914 56 6 0.000000238 0.000015672 -0.000017639 57 1 -0.000021458 -0.000014974 0.000013979 58 1 0.000006578 -0.000017432 0.000023846 59 17 0.000021400 0.000018718 -0.000009901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055669 RMS 0.000802143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13289 NET REACTION COORDINATE UP TO THIS POINT = 1.32726 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.181709 0.233362 0.334344 2 6 0 -2.200691 0.194092 -0.656427 3 6 0 -2.357814 -1.061572 -0.186209 4 6 0 -3.205690 -2.045266 -0.943721 5 6 0 -4.628508 -2.184177 -0.355518 6 6 0 -5.399268 -0.883569 -0.506558 7 1 0 -2.660689 0.417654 -1.621007 8 1 0 -3.286088 -1.750755 -1.993662 9 1 0 -2.739944 -3.036418 -0.927124 10 1 0 -5.163437 -2.970450 -0.891812 11 1 0 -4.581352 -2.503142 0.689718 12 1 0 -5.545593 -0.593173 -1.552557 13 6 0 -5.554773 1.589440 -0.137271 14 1 0 -6.072198 1.575785 -1.101812 15 1 0 -6.149640 2.122708 0.609356 16 1 0 -4.630168 2.168462 -0.256861 17 6 0 -4.832044 0.111555 1.767923 18 1 0 -4.110380 0.883117 2.050456 19 1 0 -5.734570 0.328902 2.356060 20 1 0 -4.446374 -0.864512 2.050634 21 6 0 -1.714528 -1.589648 1.064456 22 1 0 -0.888949 -2.260508 0.800061 23 1 0 -1.309453 -0.807433 1.707074 24 1 0 -2.413178 -2.189335 1.658367 25 6 0 -1.375659 1.303945 -0.085718 26 1 0 -1.990827 2.211024 -0.008154 27 1 0 -1.030717 1.075544 0.925137 28 6 0 -0.149546 1.626569 -0.970036 29 1 0 0.487445 0.739985 -1.015915 30 1 0 -0.493918 1.812059 -1.995169 31 6 0 1.735593 2.748996 0.257997 32 1 0 2.210629 3.687809 0.543756 33 6 0 0.620393 2.830621 -0.483458 34 6 0 0.054404 4.164498 -0.888912 35 1 0 -0.986455 4.282689 -0.563451 36 1 0 0.627195 4.992156 -0.465750 37 1 0 0.056309 4.274334 -1.979630 38 6 0 2.449189 1.519389 0.731597 39 1 0 1.876702 0.611334 0.519223 40 7 0 -8.068176 -1.751736 0.123981 41 1 0 -8.383050 -2.259078 -0.701832 42 1 0 -8.082102 -2.405200 0.902945 43 1 0 -8.759170 -1.034330 0.314918 44 1 0 -6.523261 -1.123994 -0.148964 45 1 0 2.550297 1.573557 1.822641 46 6 0 3.849353 1.387201 0.100424 47 1 0 3.741413 1.338192 -0.987286 48 1 0 4.417891 2.301082 0.318318 49 6 0 4.629450 0.193015 0.590813 50 6 0 5.054314 0.237305 2.031716 51 1 0 4.192559 0.133626 2.704430 52 1 0 5.780587 -0.541621 2.294482 53 1 0 5.517612 1.211416 2.256169 54 6 0 4.908760 -0.810027 -0.257685 55 1 0 4.583962 -0.714745 -1.291847 56 6 0 5.650900 -2.059903 0.050233 57 1 0 5.123452 -2.937980 -0.324881 58 1 0 5.847055 -2.197349 1.111454 59 17 0 7.266619 -2.091882 -0.774991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680125 0.0703917 0.0627735 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.6580848882 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000129 -0.000025 -0.000013 Rot= 1.000000 0.000015 0.000005 -0.000010 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94917388 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94610748D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83327137D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563503 0.000878171 0.000299146 2 6 -0.000292519 0.000410887 -0.000047027 3 6 -0.000054032 0.000048245 0.000044439 4 6 -0.000404465 -0.000038028 0.000399190 5 6 0.000378922 0.001519140 -0.000034358 6 6 0.001129873 -0.001386019 -0.001061171 7 1 -0.000010135 -0.000015932 -0.000005574 8 1 -0.000175242 0.000136561 -0.000521560 9 1 0.000169187 -0.000215614 0.000135529 10 1 -0.000385320 -0.000976660 -0.000749990 11 1 -0.000085160 0.000138189 -0.000058794 12 1 0.000221631 -0.000554707 0.000715195 13 6 -0.000444021 -0.000437047 -0.002804376 14 1 0.001588038 0.000315449 0.002632391 15 1 -0.000066462 0.000354037 0.000103591 16 1 0.000071232 0.000238894 -0.000142040 17 6 0.000816803 -0.000117603 0.000399364 18 1 0.000081255 0.000170267 -0.000359533 19 1 -0.000266118 -0.000571723 0.000101197 20 1 -0.000247166 0.000211259 0.000104360 21 6 0.000148420 0.000370243 0.000451115 22 1 -0.000121138 0.000122178 0.000125936 23 1 -0.000126967 -0.000338509 -0.000190386 24 1 0.000183829 0.000056350 -0.000137396 25 6 -0.000283102 -0.000026795 -0.000144497 26 1 -0.000067709 0.000142014 -0.000012848 27 1 0.000099005 -0.000009105 0.000256641 28 6 -0.000023337 -0.000033507 0.000088012 29 1 0.000016828 -0.000017481 -0.000005179 30 1 -0.000023874 0.000031525 -0.000015225 31 6 0.000022245 -0.000002410 0.000055708 32 1 -0.000002501 -0.000039107 -0.000028086 33 6 -0.000070637 0.000049507 -0.000002470 34 6 -0.000039602 0.000146427 0.000094344 35 1 0.000096878 -0.000019781 -0.000011741 36 1 -0.000071026 -0.000183914 -0.000103507 37 1 0.000030737 0.000015795 0.000018569 38 6 -0.000058246 0.000032359 -0.000004868 39 1 0.000008247 -0.000012707 -0.000006744 40 7 -0.000992915 -0.003224872 -0.001509663 41 1 0.000932868 0.001383014 0.002524923 42 1 -0.000382097 0.000702605 -0.001030805 43 1 -0.001017970 0.000612819 0.000345561 44 1 -0.000866532 0.000126613 0.000098936 45 1 0.000002258 0.000020311 0.000010741 46 6 -0.000079485 0.000005094 -0.000034542 47 1 0.000006972 -0.000022960 0.000027447 48 1 0.000021821 0.000000488 0.000000318 49 6 0.000463183 -0.000126078 0.000006848 50 6 0.003009123 0.000588849 0.002284959 51 1 0.001668657 0.000120558 -0.000637852 52 1 -0.003254038 0.003345741 -0.001055848 53 1 -0.001781748 -0.003922575 -0.000615913 54 6 0.000013382 -0.000045407 0.000050208 55 1 -0.000034958 -0.000004969 -0.000017882 56 6 0.000026661 -0.000012172 0.000064866 57 1 0.000034505 0.000042415 0.000027537 58 1 -0.000056929 0.000015676 -0.000102803 59 17 -0.000020611 0.000004003 -0.000014392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922575 RMS 0.000819271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12908 NET REACTION COORDINATE UP TO THIS POINT = 1.45634 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.180113 0.234112 0.334630 2 6 0 -2.201697 0.195076 -0.656132 3 6 0 -2.358331 -1.060940 -0.186113 4 6 0 -3.205244 -2.044631 -0.944300 5 6 0 -4.628344 -2.184485 -0.356797 6 6 0 -5.398900 -0.886072 -0.505759 7 1 0 -2.661590 0.418881 -1.620532 8 1 0 -3.283739 -1.750097 -1.994957 9 1 0 -2.736895 -3.035607 -0.928174 10 1 0 -5.162732 -2.972589 -0.894981 11 1 0 -4.579941 -2.508879 0.686268 12 1 0 -5.549558 -0.596601 -1.550757 13 6 0 -5.550697 1.588597 -0.139104 14 1 0 -6.063198 1.576718 -1.100592 15 1 0 -6.135611 2.128624 0.607799 16 1 0 -4.624218 2.158641 -0.264435 17 6 0 -4.830583 0.111445 1.769062 18 1 0 -4.113457 0.888042 2.056571 19 1 0 -5.738402 0.319718 2.354248 20 1 0 -4.443118 -0.864429 2.055351 21 6 0 -1.714256 -1.588143 1.065052 22 1 0 -0.881682 -2.254966 0.802226 23 1 0 -1.315662 -0.802449 1.709588 24 1 0 -2.412128 -2.194552 1.655125 25 6 0 -1.376564 1.304561 -0.085467 26 1 0 -1.992119 2.211960 -0.007811 27 1 0 -1.031305 1.076338 0.925772 28 6 0 -0.149956 1.626589 -0.969592 29 1 0 0.486644 0.739616 -1.013959 30 1 0 -0.493528 1.811527 -1.995064 31 6 0 1.735438 2.748927 0.258034 32 1 0 2.210958 3.687394 0.543261 33 6 0 0.620120 2.830683 -0.483296 34 6 0 0.054156 4.164590 -0.888779 35 1 0 -0.986721 4.282570 -0.563647 36 1 0 0.626887 4.991527 -0.465472 37 1 0 0.056419 4.274835 -1.979387 38 6 0 2.449072 1.519341 0.731561 39 1 0 1.876893 0.611015 0.518960 40 7 0 -8.072903 -1.753394 0.125284 41 1 0 -8.369212 -2.264592 -0.703220 42 1 0 -8.110948 -2.392885 0.905913 43 1 0 -8.767212 -1.028602 0.294192 44 1 0 -6.516303 -1.123030 -0.141441 45 1 0 2.550260 1.573420 1.822574 46 6 0 3.849313 1.387484 0.100069 47 1 0 3.740659 1.338406 -0.987642 48 1 0 4.418059 2.301603 0.317346 49 6 0 4.630601 0.193928 0.590868 50 6 0 5.054798 0.238088 2.031767 51 1 0 4.197961 0.138384 2.704989 52 1 0 5.756485 -0.540912 2.285495 53 1 0 5.523881 1.188514 2.260599 54 6 0 4.908776 -0.809928 -0.257246 55 1 0 4.583526 -0.714821 -1.291523 56 6 0 5.650899 -2.059920 0.050181 57 1 0 5.123299 -2.937701 -0.324677 58 1 0 5.847121 -2.197950 1.110976 59 17 0 7.266381 -2.091998 -0.775203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679869 0.0703907 0.0627733 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.7969099931 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000008 -0.000079 -0.000089 Rot= 1.000000 -0.000014 0.000012 0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94907782 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96947166D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82960092D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001407454 -0.001074218 0.000305138 2 6 -0.000273710 0.000258172 0.000112770 3 6 0.000203036 0.000078627 0.000110150 4 6 0.000067822 -0.000502152 -0.000056229 5 6 0.000724027 -0.000569807 -0.000835480 6 6 0.000929056 0.000386541 -0.000047235 7 1 -0.000066538 -0.000031346 -0.000103549 8 1 -0.000294558 0.000105340 -0.000158450 9 1 -0.000261748 0.000242829 0.000209711 10 1 0.000119476 0.000108639 -0.000264513 11 1 -0.000199513 0.000428011 0.000351545 12 1 0.000282881 -0.000424040 0.000362991 13 6 0.001020541 -0.001159556 -0.000804298 14 1 -0.000571278 0.000066975 0.000028972 15 1 -0.000969222 0.000845888 0.000681348 16 1 0.001683558 0.001240208 -0.000076094 17 6 0.000749625 0.000061403 0.001027716 18 1 -0.000869907 -0.000729436 -0.000695078 19 1 0.000236210 -0.000262121 -0.000137291 20 1 -0.000274392 0.001005377 -0.000672332 21 6 0.000814678 -0.000200566 0.000586384 22 1 -0.001321497 0.001128579 0.000366779 23 1 -0.000452183 -0.001133742 -0.000476441 24 1 0.000751522 0.000579169 -0.000352518 25 6 -0.000307323 0.000261558 0.000131771 26 1 0.000145262 -0.000051161 -0.000052439 27 1 -0.000020077 0.000041802 0.000000358 28 6 -0.000051743 -0.000038209 0.000174683 29 1 0.000016819 0.000016751 -0.000058198 30 1 -0.000039997 0.000013517 -0.000024207 31 6 -0.000051334 -0.000132667 -0.000028224 32 1 0.000034564 0.000104830 0.000020757 33 6 -0.000075086 0.000007516 0.000010944 34 6 -0.000103174 -0.000131413 -0.000003210 35 1 0.000047524 0.000009094 0.000018450 36 1 0.000070236 0.000101577 0.000036072 37 1 0.000028957 -0.000007907 -0.000031169 38 6 0.000047289 -0.000044245 -0.000046261 39 1 0.000032650 0.000054261 0.000023866 40 7 -0.002940184 0.003846734 -0.004430716 41 1 0.000333356 0.000691547 0.001779104 42 1 -0.000192355 -0.003523739 0.003515187 43 1 0.001119978 -0.001529132 -0.000558232 44 1 -0.001428384 -0.000155348 0.000047256 45 1 -0.000002651 0.000005018 0.000021683 46 6 0.000124540 0.000060564 -0.000109927 47 1 0.000050414 -0.000024495 0.000060073 48 1 -0.000103199 -0.000034679 0.000000710 49 6 -0.000436840 0.000636632 -0.000244793 50 6 -0.006779673 -0.001934386 -0.003223083 51 1 -0.000987495 0.000179694 0.000381490 52 1 0.005197562 -0.005418486 0.002004303 53 1 0.002805647 0.006380012 0.000883164 54 6 0.000011358 0.000143977 0.000051355 55 1 -0.000013779 -0.000001996 0.000143330 56 6 0.000033106 0.000106094 0.000005793 57 1 -0.000040904 -0.000081766 -0.000072094 58 1 0.000028617 0.000002185 0.000139796 59 17 0.000010978 -0.000002505 -0.000031587 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779673 RMS 0.001255588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13588 NET REACTION COORDINATE UP TO THIS POINT = 1.59221 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.176694 0.233719 0.335152 2 6 0 -2.202747 0.196632 -0.655973 3 6 0 -2.357845 -1.059936 -0.185704 4 6 0 -3.204744 -2.045675 -0.943381 5 6 0 -4.628109 -2.185148 -0.358336 6 6 0 -5.397700 -0.887378 -0.504059 7 1 0 -2.663343 0.419838 -1.620688 8 1 0 -3.286034 -1.753283 -1.996316 9 1 0 -2.736615 -3.036785 -0.923242 10 1 0 -5.158263 -2.973354 -0.902972 11 1 0 -4.585274 -2.509984 0.683701 12 1 0 -5.545996 -0.601105 -1.548283 13 6 0 -5.544712 1.588816 -0.140045 14 1 0 -6.056854 1.581631 -1.097740 15 1 0 -6.130326 2.132819 0.606805 16 1 0 -4.616480 2.164229 -0.267805 17 6 0 -4.829476 0.111021 1.770505 18 1 0 -4.119300 0.890719 2.062898 19 1 0 -5.746813 0.301972 2.353425 20 1 0 -4.437893 -0.863603 2.049141 21 6 0 -1.713889 -1.586200 1.066127 22 1 0 -0.883519 -2.250221 0.803174 23 1 0 -1.319956 -0.806760 1.714685 24 1 0 -2.412014 -2.194235 1.650821 25 6 0 -1.377541 1.305682 -0.085215 26 1 0 -1.991962 2.213658 -0.008958 27 1 0 -1.032850 1.078768 0.926989 28 6 0 -0.150581 1.626402 -0.969086 29 1 0 0.485763 0.739246 -1.012695 30 1 0 -0.494116 1.810780 -1.994910 31 6 0 1.735318 2.748994 0.257683 32 1 0 2.211218 3.687825 0.542022 33 6 0 0.619688 2.830665 -0.483414 34 6 0 0.054062 4.164471 -0.889020 35 1 0 -0.986138 4.283021 -0.563442 36 1 0 0.627350 4.990734 -0.466013 37 1 0 0.056606 4.274930 -1.979582 38 6 0 2.449134 1.519548 0.731363 39 1 0 1.877047 0.611233 0.518897 40 7 0 -8.078284 -1.754263 0.124541 41 1 0 -8.359626 -2.267806 -0.705683 42 1 0 -8.126402 -2.390518 0.911457 43 1 0 -8.773054 -1.026339 0.277421 44 1 0 -6.526410 -1.123729 -0.135774 45 1 0 2.550381 1.573897 1.822449 46 6 0 3.849201 1.387456 0.099959 47 1 0 3.740602 1.337806 -0.987756 48 1 0 4.418011 2.301514 0.316779 49 6 0 4.629525 0.193474 0.590442 50 6 0 5.053117 0.235834 2.031052 51 1 0 4.197102 0.134411 2.705442 52 1 0 5.777875 -0.542196 2.293327 53 1 0 5.516389 1.207755 2.256375 54 6 0 4.908637 -0.809788 -0.257752 55 1 0 4.583432 -0.714689 -1.291814 56 6 0 5.650830 -2.059603 0.050264 57 1 0 5.123368 -2.937747 -0.324682 58 1 0 5.846997 -2.197153 1.111313 59 17 0 7.266337 -2.091836 -0.775271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679328 0.0703937 0.0627746 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.6343229744 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000034 0.000054 -0.000046 Rot= 1.000000 0.000001 0.000011 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94924678 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.99039446D+02 **** Warning!!: The smallest alpha delta epsilon is 0.83472148D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001008395 -0.000956321 -0.000230002 2 6 -0.000489954 -0.000367033 0.000062606 3 6 -0.000046410 0.000610605 -0.000319132 4 6 0.000443933 0.000310671 -0.000547758 5 6 0.000042654 -0.001376162 -0.000876938 6 6 -0.001783801 0.000345623 0.001235843 7 1 0.000102810 -0.000045074 0.000180519 8 1 0.000266824 -0.000169359 0.000961143 9 1 -0.000251721 0.000356155 -0.000049396 10 1 0.000058328 0.000739858 0.000442170 11 1 0.000187800 -0.000263981 0.000917905 12 1 -0.000296205 0.000363148 -0.000687264 13 6 0.003323388 0.001713786 0.001700496 14 1 -0.001651796 -0.000494314 -0.002204285 15 1 -0.000080262 -0.000089650 -0.000024906 16 1 -0.000518697 -0.000704751 0.000567012 17 6 -0.001804973 -0.000010798 0.001015501 18 1 -0.000897574 -0.000321630 -0.000274635 19 1 0.002291150 -0.000048199 -0.001143458 20 1 0.000439222 0.000123269 -0.000001263 21 6 -0.001252339 -0.000744101 -0.000946694 22 1 0.000392570 -0.000124571 -0.000048347 23 1 0.000487687 0.001037269 0.000574731 24 1 0.000009226 -0.000214876 0.000338717 25 6 -0.000144240 0.000326704 0.000337012 26 1 0.000002966 0.000051383 -0.000025871 27 1 -0.000134796 -0.000031912 -0.000280898 28 6 -0.000034256 0.000041680 0.000051313 29 1 0.000024531 0.000002728 -0.000067421 30 1 0.000033328 -0.000005796 0.000096470 31 6 -0.000058626 0.000022114 -0.000098832 32 1 -0.000035738 -0.000045839 0.000011740 33 6 0.000088099 -0.000142817 0.000074322 34 6 0.000081086 -0.000204892 -0.000132905 35 1 -0.000224387 0.000038188 0.000052510 36 1 0.000172144 0.000292262 0.000131935 37 1 -0.000026358 -0.000039745 -0.000048702 38 6 -0.000023776 0.000041052 0.000035200 39 1 -0.000002283 0.000014651 0.000032162 40 7 -0.001740121 0.003424970 -0.001536726 41 1 -0.000191609 -0.000268637 0.000856837 42 1 -0.000218488 -0.001596472 0.001087850 43 1 0.001113453 -0.001710206 -0.000302440 44 1 0.001358814 0.000138515 -0.000841302 45 1 -0.000008717 -0.000002261 -0.000023242 46 6 -0.000038708 0.000031097 -0.000128938 47 1 0.000045071 -0.000017951 0.000084562 48 1 -0.000028592 -0.000028535 0.000033999 49 6 -0.000003111 -0.000356717 -0.000053030 50 6 0.004080556 0.001000739 0.001256814 51 1 -0.000537134 -0.000268752 0.000375385 52 1 -0.002424382 0.002524538 -0.000913430 53 1 -0.001111511 -0.002869291 -0.000541100 54 6 0.000012310 -0.000057985 -0.000085919 55 1 0.000037537 -0.000004038 -0.000034168 56 6 -0.000035495 -0.000056021 -0.000044891 57 1 0.000021199 0.000049977 0.000018122 58 1 -0.000021263 0.000022849 -0.000009717 59 17 -0.000007755 0.000014855 -0.000009262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080556 RMS 0.000855142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12549 NET REACTION COORDINATE UP TO THIS POINT = 1.71770 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.169560 0.233924 0.335293 2 6 0 -2.204233 0.197519 -0.655282 3 6 0 -2.358643 -1.059267 -0.184984 4 6 0 -3.204300 -2.045768 -0.942212 5 6 0 -4.627633 -2.186502 -0.358295 6 6 0 -5.399629 -0.887285 -0.502768 7 1 0 -2.664335 0.420357 -1.620046 8 1 0 -3.284536 -1.754122 -1.993911 9 1 0 -2.738218 -3.036219 -0.919938 10 1 0 -5.157725 -2.969929 -0.905100 11 1 0 -4.586681 -2.511601 0.685051 12 1 0 -5.546235 -0.601081 -1.548692 13 6 0 -5.536941 1.590927 -0.140451 14 1 0 -6.058187 1.573722 -1.101299 15 1 0 -6.127951 2.135540 0.604655 16 1 0 -4.609269 2.168282 -0.266670 17 6 0 -4.830089 0.107717 1.769663 18 1 0 -4.127387 0.887139 2.073197 19 1 0 -5.748749 0.293090 2.347052 20 1 0 -4.433609 -0.866824 2.040981 21 6 0 -1.714878 -1.585016 1.066913 22 1 0 -0.875282 -2.243067 0.805583 23 1 0 -1.330160 -0.800455 1.720977 24 1 0 -2.412254 -2.201384 1.646157 25 6 0 -1.378850 1.307300 -0.084798 26 1 0 -1.992563 2.216024 -0.010678 27 1 0 -1.035573 1.080962 0.927497 28 6 0 -0.151100 1.626410 -0.968386 29 1 0 0.484678 0.739076 -1.011779 30 1 0 -0.494176 1.810603 -1.994172 31 6 0 1.735535 2.748768 0.257339 32 1 0 2.211701 3.687626 0.541066 33 6 0 0.619731 2.830451 -0.483233 34 6 0 0.054091 4.164297 -0.889366 35 1 0 -0.986965 4.282470 -0.564243 36 1 0 0.627128 4.992853 -0.466614 37 1 0 0.056191 4.273959 -1.980299 38 6 0 2.449276 1.519551 0.731206 39 1 0 1.876895 0.611411 0.519521 40 7 0 -8.086628 -1.755257 0.122722 41 1 0 -8.368780 -2.280729 -0.701333 42 1 0 -8.124848 -2.390903 0.921951 43 1 0 -8.779385 -1.027545 0.266194 44 1 0 -6.516742 -1.122892 -0.141752 45 1 0 2.551177 1.574160 1.822251 46 6 0 3.849212 1.387429 0.099535 47 1 0 3.741576 1.337923 -0.988018 48 1 0 4.417772 2.301129 0.317239 49 6 0 4.629574 0.193662 0.590302 50 6 0 5.054869 0.237375 2.031340 51 1 0 4.198751 0.134371 2.707171 52 1 0 5.769932 -0.540079 2.289894 53 1 0 5.520393 1.200289 2.255779 54 6 0 4.908739 -0.809824 -0.257888 55 1 0 4.583689 -0.714666 -1.291985 56 6 0 5.650908 -2.059627 0.049980 57 1 0 5.123462 -2.937584 -0.325021 58 1 0 5.846825 -2.196860 1.111150 59 17 0 7.266395 -2.091845 -0.775492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678998 0.0703868 0.0627669 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.6091673633 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000063 -0.000111 -0.000032 Rot= 1.000000 0.000003 0.000005 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94930389 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96091024D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82150478D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052960 0.001259619 -0.000560230 2 6 -0.000418036 0.000211499 0.000161158 3 6 0.000030313 0.000186063 -0.000135641 4 6 -0.000043625 0.000741569 0.000198812 5 6 0.000083471 0.000600997 0.000258187 6 6 0.000773845 -0.000532894 -0.000933124 7 1 0.000034204 -0.000050547 0.000038768 8 1 0.000128967 -0.000019057 0.000054328 9 1 0.000397004 -0.000368124 -0.000123256 10 1 -0.000539536 -0.000554454 -0.000048706 11 1 0.000167549 -0.000267378 0.000010848 12 1 0.000110825 0.000290457 0.000132203 13 6 0.000393433 0.000784279 -0.001391590 14 1 0.001338714 0.000424089 0.001702346 15 1 0.000825396 -0.000905422 -0.000556595 16 1 -0.001083832 -0.000823513 -0.000003039 17 6 -0.000099386 -0.001177208 0.000641810 18 1 0.000111721 0.000682585 -0.000253727 19 1 0.000652156 -0.000255043 -0.000297048 20 1 0.000135243 0.000080866 0.000676374 21 6 0.000250374 -0.000305902 0.000454950 22 1 -0.001107853 0.001129945 0.000377532 23 1 -0.000258765 -0.000940912 -0.000701208 24 1 0.000708208 0.000277727 0.000036845 25 6 -0.000416580 0.000128376 -0.000032534 26 1 -0.000008027 -0.000053491 0.000002829 27 1 -0.000004103 -0.000035999 -0.000008288 28 6 -0.000075669 0.000073103 0.000099778 29 1 0.000088127 -0.000105407 -0.000016866 30 1 -0.000020673 0.000016454 -0.000027469 31 6 0.000018225 0.000079791 -0.000011514 32 1 -0.000030564 -0.000033680 0.000008059 33 6 -0.000028566 0.000077046 0.000026909 34 6 0.000103506 0.000455159 0.000092760 35 1 0.000167985 0.000031535 -0.000013774 36 1 -0.000302384 -0.000543839 -0.000216604 37 1 0.000025417 -0.000033055 0.000129846 38 6 0.000032504 0.000041453 0.000057104 39 1 -0.000025102 -0.000080313 -0.000011288 40 7 0.000005729 -0.003954020 0.002374764 41 1 0.000144968 0.000353744 0.001821984 42 1 -0.000839672 0.003765853 -0.004743414 43 1 -0.000726181 -0.000546171 0.000840531 44 1 -0.000637996 -0.000096063 -0.000064713 45 1 -0.000020704 0.000011351 -0.000050989 46 6 0.000001801 -0.000096874 0.000068467 47 1 -0.000048420 0.000011295 -0.000072326 48 1 0.000051089 0.000130968 0.000010199 49 6 0.000070669 -0.000155115 0.000151903 50 6 -0.001493814 -0.000440022 -0.000665157 51 1 -0.000161061 0.000237964 -0.000135553 52 1 0.001151713 -0.001061473 0.000280800 53 1 0.000487372 0.001228170 0.000283059 54 6 -0.000044167 0.000121640 0.000083604 55 1 -0.000011115 -0.000004687 -0.000031723 56 6 0.000018485 0.000048082 0.000050674 57 1 -0.000015205 -0.000030013 0.000006240 58 1 0.000009400 -0.000024128 -0.000027774 59 17 -0.000004418 0.000013129 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004743414 RMS 0.000745330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13095 NET REACTION COORDINATE UP TO THIS POINT = 1.84865 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.167656 0.235072 0.334288 2 6 0 -2.205831 0.198504 -0.654666 3 6 0 -2.359457 -1.058017 -0.184170 4 6 0 -3.203832 -2.044658 -0.941641 5 6 0 -4.627237 -2.187026 -0.358103 6 6 0 -5.398847 -0.888209 -0.505074 7 1 0 -2.665652 0.421053 -1.619413 8 1 0 -3.280300 -1.752652 -1.992012 9 1 0 -2.734598 -3.034871 -0.918614 10 1 0 -5.160552 -2.971315 -0.902134 11 1 0 -4.582673 -2.512939 0.686717 12 1 0 -5.541430 -0.597918 -1.550594 13 6 0 -5.530155 1.591594 -0.141391 14 1 0 -6.046616 1.577146 -1.100569 15 1 0 -6.110475 2.139069 0.605688 16 1 0 -4.600116 2.155967 -0.266625 17 6 0 -4.828648 0.104991 1.769343 18 1 0 -4.134150 0.893596 2.079400 19 1 0 -5.751344 0.280962 2.341575 20 1 0 -4.422848 -0.869565 2.040892 21 6 0 -1.716159 -1.583143 1.067766 22 1 0 -0.873524 -2.232985 0.805939 23 1 0 -1.339854 -0.801455 1.726101 24 1 0 -2.410421 -2.207701 1.643019 25 6 0 -1.380554 1.308581 -0.084750 26 1 0 -1.993868 2.218443 -0.013937 27 1 0 -1.040226 1.084306 0.928636 28 6 0 -0.151538 1.626380 -0.967713 29 1 0 0.484134 0.738564 -1.010162 30 1 0 -0.494353 1.810425 -1.993409 31 6 0 1.735546 2.748831 0.257124 32 1 0 2.212404 3.687332 0.539950 33 6 0 0.619460 2.830627 -0.483022 34 6 0 0.054093 4.164514 -0.889626 35 1 0 -0.986343 4.283764 -0.564801 36 1 0 0.627591 4.991040 -0.467687 37 1 0 0.056480 4.272742 -1.980698 38 6 0 2.449345 1.519624 0.731220 39 1 0 1.876824 0.610897 0.520651 40 7 0 -8.090607 -1.758539 0.124269 41 1 0 -8.387401 -2.282927 -0.690334 42 1 0 -8.156161 -2.383219 0.913551 43 1 0 -8.791473 -1.033213 0.265992 44 1 0 -6.512455 -1.120910 -0.151383 45 1 0 2.552108 1.574894 1.822201 46 6 0 3.849326 1.387316 0.099560 47 1 0 3.742189 1.337750 -0.988106 48 1 0 4.417540 2.301644 0.317625 49 6 0 4.629608 0.193386 0.590310 50 6 0 5.054732 0.236873 2.030977 51 1 0 4.198229 0.131291 2.706917 52 1 0 5.776817 -0.539764 2.288862 53 1 0 5.518835 1.204383 2.255148 54 6 0 4.908665 -0.809760 -0.258003 55 1 0 4.584164 -0.714706 -1.292261 56 6 0 5.650849 -2.059549 0.049881 57 1 0 5.123505 -2.937613 -0.325199 58 1 0 5.846665 -2.196734 1.110972 59 17 0 7.266341 -2.091859 -0.775564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678829 0.0703861 0.0627650 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.7134929412 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000051 -0.000005 0.000003 Rot= 1.000000 0.000001 0.000003 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94933633 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97148931D+02 **** Warning!!: The smallest alpha delta epsilon is 0.81565807D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662076 -0.000938682 -0.000130876 2 6 -0.000276272 0.000671325 0.000145429 3 6 -0.000317257 0.000173922 0.000217767 4 6 0.000488569 -0.000586428 0.000721143 5 6 0.000343411 -0.000037875 0.000633998 6 6 0.000720074 0.000781449 -0.000375476 7 1 0.000003243 -0.000077524 -0.000108199 8 1 -0.000257757 0.000091180 -0.000846017 9 1 -0.000044154 0.000187788 -0.000165581 10 1 0.000083563 -0.000231111 0.000032946 11 1 -0.000281830 0.000370944 -0.001041355 12 1 0.000371637 -0.000098837 0.000022083 13 6 0.000797531 -0.001473708 0.000081433 14 1 -0.000280065 0.000502921 -0.000162738 15 1 -0.000589979 0.000114767 0.000299692 16 1 0.001588169 0.001189578 -0.000490917 17 6 0.001991100 -0.001033356 0.000800371 18 1 -0.001096767 -0.000924233 -0.000847033 19 1 0.000155676 -0.000357385 0.000254582 20 1 -0.000881247 0.002268461 -0.000113837 21 6 -0.001458828 -0.000965557 0.000312585 22 1 0.000148206 0.000184612 0.000084150 23 1 0.000352718 0.000390478 0.000115775 24 1 0.000810515 0.000470489 -0.000262364 25 6 -0.000660824 0.000532626 -0.000258726 26 1 0.000108616 -0.000306621 0.000020021 27 1 0.000189896 -0.000110950 0.000150140 28 6 -0.000023642 -0.000084268 0.000359604 29 1 -0.000043880 0.000055413 -0.000023377 30 1 -0.000020523 -0.000017504 -0.000152592 31 6 -0.000005609 -0.000109304 -0.000058472 32 1 0.000014984 0.000116681 0.000063727 33 6 -0.000126335 -0.000076458 0.000062739 34 6 0.000027136 -0.000447576 -0.000392616 35 1 -0.000150019 0.000031957 0.000103530 36 1 0.000197017 0.000328570 0.000123083 37 1 0.000012260 0.000052807 0.000131628 38 6 -0.000024810 -0.000126038 0.000065863 39 1 0.000077696 0.000125818 -0.000002930 40 7 -0.004496722 0.006255016 -0.002538685 41 1 0.000185547 -0.001563907 -0.002167429 42 1 0.000579227 -0.004044842 0.004986975 43 1 0.001944840 -0.000971541 -0.000119738 44 1 -0.000731544 -0.000336940 0.000553417 45 1 -0.000070594 0.000019753 -0.000066290 46 6 0.000059895 0.000101165 0.000058119 47 1 -0.000077246 0.000031728 -0.000024854 48 1 -0.000020588 -0.000127376 -0.000055976 49 6 -0.000026657 0.000001201 0.000049805 50 6 0.000883868 -0.000139785 0.000458151 51 1 0.000349953 0.000187044 -0.000260283 52 1 -0.000730528 0.000736965 -0.000183318 53 1 -0.000475222 -0.000711934 0.000003976 54 6 0.000064369 -0.000087427 -0.000065292 55 1 -0.000041961 0.000032338 -0.000031619 56 6 -0.000004267 -0.000015128 -0.000030329 57 1 -0.000011381 0.000009617 0.000028411 58 1 0.000018988 -0.000042232 0.000032786 59 17 -0.000004273 0.000027913 0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255016 RMS 0.000948978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13468 NET REACTION COORDINATE UP TO THIS POINT = 1.98333 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.163798 0.233392 0.333818 2 6 0 -2.207711 0.200273 -0.654054 3 6 0 -2.360483 -1.056871 -0.183426 4 6 0 -3.202624 -2.044688 -0.941855 5 6 0 -4.626645 -2.187314 -0.359024 6 6 0 -5.398814 -0.887898 -0.505948 7 1 0 -2.666924 0.420643 -1.620323 8 1 0 -3.280140 -1.753573 -1.994264 9 1 0 -2.731416 -3.034112 -0.919604 10 1 0 -5.160061 -2.972943 -0.902398 11 1 0 -4.584244 -2.514086 0.683285 12 1 0 -5.533713 -0.597090 -1.550809 13 6 0 -5.521441 1.590656 -0.141391 14 1 0 -6.041211 1.584551 -1.096823 15 1 0 -6.098591 2.136942 0.609785 16 1 0 -4.588381 2.158406 -0.272924 17 6 0 -4.825996 0.104127 1.770203 18 1 0 -4.136156 0.893741 2.079616 19 1 0 -5.751455 0.271471 2.342194 20 1 0 -4.423686 -0.866015 2.043534 21 6 0 -1.717174 -1.582150 1.068844 22 1 0 -0.868712 -2.225703 0.807058 23 1 0 -1.344300 -0.798042 1.727896 24 1 0 -2.407408 -2.210352 1.643082 25 6 0 -1.382272 1.309743 -0.084861 26 1 0 -1.993647 2.219374 -0.014172 27 1 0 -1.042050 1.085447 0.928640 28 6 0 -0.152242 1.626024 -0.967120 29 1 0 0.483019 0.737819 -1.008186 30 1 0 -0.494343 1.808611 -1.993859 31 6 0 1.735508 2.748827 0.256898 32 1 0 2.212229 3.688203 0.539269 33 6 0 0.618963 2.830371 -0.482934 34 6 0 0.054365 4.164042 -0.890142 35 1 0 -0.985144 4.284556 -0.563793 36 1 0 0.629123 4.990555 -0.469478 37 1 0 0.056085 4.272525 -1.980949 38 6 0 2.449498 1.519746 0.731397 39 1 0 1.877135 0.611396 0.520585 40 7 0 -8.102205 -1.759010 0.124008 41 1 0 -8.385940 -2.299523 -0.693740 42 1 0 -8.159187 -2.387919 0.922006 43 1 0 -8.799595 -1.036892 0.262726 44 1 0 -6.516003 -1.120831 -0.151177 45 1 0 2.551537 1.575597 1.822275 46 6 0 3.849304 1.387450 0.099367 47 1 0 3.740386 1.337594 -0.988358 48 1 0 4.418038 2.301701 0.315900 49 6 0 4.630179 0.193524 0.590165 50 6 0 5.055033 0.237081 2.030787 51 1 0 4.198218 0.134218 2.704401 52 1 0 5.773973 -0.539114 2.288500 53 1 0 5.517878 1.202948 2.257249 54 6 0 4.908771 -0.809734 -0.258045 55 1 0 4.583196 -0.714751 -1.292225 56 6 0 5.651011 -2.059517 0.050020 57 1 0 5.123406 -2.937667 -0.324540 58 1 0 5.847240 -2.196915 1.111047 59 17 0 7.266430 -2.091661 -0.775579 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678554 0.0703782 0.0627596 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.6391359833 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000096 -0.000069 -0.000001 Rot= 1.000000 0.000006 0.000001 -0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94947687 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97709347D+02 **** Warning!!: The smallest alpha delta epsilon is 0.81467604D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080416 -0.000284422 0.000354086 2 6 -0.000533206 -0.000047670 -0.000217982 3 6 -0.000278573 0.000195354 0.000053009 4 6 0.000070483 -0.000260282 -0.000338421 5 6 -0.000192148 -0.000308870 -0.000654881 6 6 -0.000105387 -0.000993765 0.000615483 7 1 0.000193062 -0.000033202 0.000308794 8 1 -0.000057113 -0.000034147 0.000285679 9 1 -0.000203798 0.000226786 -0.000009597 10 1 0.000312987 0.000203714 -0.000030690 11 1 -0.000018191 0.000136974 0.000445281 12 1 -0.000266658 0.000198240 -0.000735036 13 6 0.003253946 0.001289510 0.000967229 14 1 -0.000924328 -0.000217475 -0.001264115 15 1 -0.000214828 0.000306059 0.000035261 16 1 -0.000963607 -0.000744541 0.000450596 17 6 -0.000971230 0.000213289 -0.000333841 18 1 -0.000301511 0.000064843 -0.000186258 19 1 0.000491919 0.000275855 -0.000228708 20 1 0.000898349 -0.000660040 0.000275089 21 6 -0.000214541 0.000034036 0.000170710 22 1 -0.000360222 0.000318749 0.000135866 23 1 0.000041086 -0.000091892 -0.000116317 24 1 0.000397729 0.000156517 -0.000104238 25 6 -0.000070739 0.000145648 -0.000053507 26 1 -0.000359274 0.000352108 0.000021400 27 1 0.000145762 -0.000113542 0.000129622 28 6 -0.000113419 -0.000111115 0.000020511 29 1 -0.000054520 0.000066546 0.000002060 30 1 0.000098234 0.000009757 0.000150353 31 6 -0.000032636 0.000156847 -0.000061510 32 1 -0.000109612 -0.000247516 -0.000031033 33 6 0.000145908 -0.000212045 0.000070206 34 6 0.000189689 -0.000150128 -0.000225701 35 1 -0.000347218 0.000066588 0.000091087 36 1 0.000150060 0.000240323 0.000143490 37 1 -0.000046282 -0.000041220 -0.000026205 38 6 0.000024869 0.000204138 0.000037257 39 1 -0.000023939 -0.000071352 -0.000007833 40 7 -0.001017397 -0.005438674 -0.001645192 41 1 0.000877922 0.002800523 0.003009077 42 1 0.000527147 0.001343881 -0.001086864 43 1 -0.001591311 0.001115776 -0.000178453 44 1 0.000531876 -0.000010710 -0.000198980 45 1 -0.000012094 -0.000020221 0.000017346 46 6 0.000051880 -0.000051414 -0.000103684 47 1 0.000043515 -0.000022567 0.000116359 48 1 -0.000047213 -0.000065398 0.000012894 49 6 -0.000133588 0.000315154 -0.000072794 50 6 -0.000056873 0.000316839 -0.000438167 51 1 -0.000397343 -0.000159435 0.000355446 52 1 0.000311815 -0.000372720 0.000261500 53 1 0.000124145 0.000154664 -0.000092523 54 6 0.000007206 -0.000129943 -0.000162689 55 1 0.000047589 -0.000026204 0.000117796 56 6 0.000005927 -0.000018208 -0.000045737 57 1 0.000021491 0.000014482 -0.000014586 58 1 -0.000006848 0.000017485 0.000022364 59 17 -0.000019362 -0.000001964 -0.000010307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438674 RMS 0.000700245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13052 NET REACTION COORDINATE UP TO THIS POINT = 2.11384 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.158918 0.233451 0.334002 2 6 0 -2.209700 0.200676 -0.653934 3 6 0 -2.362402 -1.056236 -0.183482 4 6 0 -3.202748 -2.045233 -0.942264 5 6 0 -4.626839 -2.188109 -0.361074 6 6 0 -5.397325 -0.889110 -0.506657 7 1 0 -2.666385 0.420927 -1.620059 8 1 0 -3.281638 -1.753817 -1.994664 9 1 0 -2.732016 -3.033091 -0.921064 10 1 0 -5.156793 -2.970841 -0.909674 11 1 0 -4.590666 -2.514681 0.680694 12 1 0 -5.528707 -0.597306 -1.553542 13 6 0 -5.511470 1.592950 -0.141033 14 1 0 -6.043853 1.585962 -1.094911 15 1 0 -6.078101 2.142173 0.614400 16 1 0 -4.576565 2.151766 -0.283678 17 6 0 -4.824681 0.104011 1.770115 18 1 0 -4.141283 0.898726 2.079309 19 1 0 -5.749675 0.263770 2.341104 20 1 0 -4.409658 -0.865121 2.047299 21 6 0 -1.717438 -1.579249 1.069922 22 1 0 -0.864467 -2.215875 0.809408 23 1 0 -1.348180 -0.791107 1.727939 24 1 0 -2.401903 -2.211604 1.645511 25 6 0 -1.384274 1.311549 -0.084551 26 1 0 -1.999516 2.222078 -0.015776 27 1 0 -1.043099 1.088308 0.929768 28 6 0 -0.153059 1.626196 -0.966062 29 1 0 0.479996 0.737120 -1.004265 30 1 0 -0.492972 1.806929 -1.993627 31 6 0 1.735353 2.748574 0.256942 32 1 0 2.212324 3.686712 0.539335 33 6 0 0.619096 2.830148 -0.482632 34 6 0 0.054180 4.164094 -0.890161 35 1 0 -0.986621 4.283334 -0.562177 36 1 0 0.629497 4.993647 -0.471128 37 1 0 0.053279 4.272161 -1.981318 38 6 0 2.449230 1.519864 0.731595 39 1 0 1.877322 0.611089 0.520320 40 7 0 -8.108120 -1.764026 0.124839 41 1 0 -8.388590 -2.298924 -0.686176 42 1 0 -8.168811 -2.384470 0.929222 43 1 0 -8.816283 -1.042019 0.251525 44 1 0 -6.508430 -1.121185 -0.153024 45 1 0 2.550332 1.575854 1.822433 46 6 0 3.848928 1.387267 0.099232 47 1 0 3.738684 1.337243 -0.988244 48 1 0 4.418337 2.300730 0.314536 49 6 0 4.629542 0.193604 0.589891 50 6 0 5.053992 0.237535 2.030753 51 1 0 4.195743 0.132875 2.703751 52 1 0 5.774395 -0.537992 2.290815 53 1 0 5.514891 1.204217 2.258580 54 6 0 4.908559 -0.810062 -0.258227 55 1 0 4.582563 -0.715019 -1.292065 56 6 0 5.650900 -2.059741 0.050023 57 1 0 5.123167 -2.938004 -0.324075 58 1 0 5.847676 -2.196656 1.111247 59 17 0 7.266087 -2.091895 -0.775703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677345 0.0703892 0.0627661 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.6794689726 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000027 0.000087 -0.000015 Rot= 1.000000 0.000013 0.000004 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94951890 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10018043D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80712739D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057240 -0.000650009 -0.000421297 2 6 0.000198544 0.000704386 0.000428096 3 6 -0.000013482 -0.000613456 0.000646303 4 6 -0.000178785 0.000842074 -0.000244549 5 6 0.000339339 -0.000035737 -0.000679534 6 6 -0.000072460 0.000413252 -0.000780991 7 1 -0.000196435 0.000072891 -0.000389900 8 1 0.000072109 -0.000001808 0.000372872 9 1 0.000333242 -0.000651311 0.000118545 10 1 -0.000344593 -0.000339727 -0.000046140 11 1 0.000373072 -0.000383996 0.000803095 12 1 -0.000255684 0.000101912 0.000418284 13 6 0.001081712 -0.000550948 -0.001812710 14 1 0.000707690 -0.000030182 0.001424021 15 1 -0.000488716 0.000844361 0.000375149 16 1 -0.000236343 -0.000116427 0.000277092 17 6 0.001946883 -0.002658191 0.000314020 18 1 -0.000170796 0.000384770 0.000085831 19 1 -0.000671560 0.000370815 0.000297563 20 1 -0.000702737 0.001999908 -0.000811151 21 6 -0.000061121 0.001256383 0.000285801 22 1 -0.000008193 -0.000071504 -0.000139730 23 1 -0.000298710 -0.000631755 -0.000387551 24 1 0.000023345 0.000070748 -0.000124796 25 6 -0.001136830 0.000867355 0.000215150 26 1 0.000823699 -0.000946022 0.000007160 27 1 -0.000259636 0.000079150 -0.000345961 28 6 -0.000491184 0.000107786 0.000110767 29 1 0.000307063 -0.000230449 -0.000024882 30 1 0.000005872 0.000086802 0.000051492 31 6 0.000034693 -0.000301494 -0.000036981 32 1 0.000104481 0.000351101 0.000064769 33 6 -0.000237621 0.000203369 -0.000200793 34 6 -0.000190036 0.000644126 0.000290935 35 1 0.000627058 0.000111143 -0.000148487 36 1 -0.000521396 -0.000859815 -0.000232363 37 1 0.000018429 -0.000129762 0.000161004 38 6 -0.000021338 -0.000074235 -0.000018710 39 1 0.000010697 0.000037525 0.000050820 40 7 -0.003394131 0.003354010 0.004750032 41 1 -0.000563390 -0.002785421 -0.003054641 42 1 0.000318741 0.000968141 -0.001697530 43 1 0.002380325 -0.001826865 0.000135049 44 1 -0.000269120 0.000105379 -0.000134609 45 1 0.000079343 -0.000045909 0.000082034 46 6 -0.000214028 -0.000185920 -0.000172699 47 1 0.000093853 -0.000067226 0.000032162 48 1 0.000060203 0.000257039 0.000124517 49 6 0.000235051 -0.000169247 -0.000113664 50 6 -0.000139096 -0.000102897 0.000182327 51 1 0.000063384 -0.000080914 0.000049664 52 1 -0.000142698 0.000069250 -0.000068871 53 1 0.000053195 0.000063233 -0.000174724 54 6 -0.000113730 0.000174257 0.000177954 55 1 0.000039052 -0.000054411 -0.000022780 56 6 0.000038362 0.000022912 0.000138244 57 1 0.000028515 0.000005965 -0.000009734 58 1 -0.000077515 0.000036466 -0.000119995 59 17 0.000016172 -0.000010869 -0.000054977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004750032 RMS 0.000818764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13703 NET REACTION COORDINATE UP TO THIS POINT = 2.25088 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.153997 0.232076 0.332940 2 6 0 -2.211703 0.202867 -0.653525 3 6 0 -2.363134 -1.055289 -0.182451 4 6 0 -3.202107 -2.044977 -0.942160 5 6 0 -4.626123 -2.189489 -0.361622 6 6 0 -5.398414 -0.889308 -0.508001 7 1 0 -2.668614 0.420985 -1.621356 8 1 0 -3.279118 -1.752956 -1.993088 9 1 0 -2.727402 -3.033585 -0.919153 10 1 0 -5.156867 -2.975467 -0.908725 11 1 0 -4.584432 -2.514950 0.684055 12 1 0 -5.530301 -0.595803 -1.554202 13 6 0 -5.503498 1.593061 -0.141237 14 1 0 -6.035725 1.588155 -1.092753 15 1 0 -6.063574 2.151812 0.614450 16 1 0 -4.566004 2.144981 -0.283810 17 6 0 -4.820516 0.102831 1.769837 18 1 0 -4.150300 0.910442 2.085441 19 1 0 -5.754382 0.250992 2.334537 20 1 0 -4.400143 -0.859572 2.042614 21 6 0 -1.718150 -1.576446 1.070402 22 1 0 -0.859375 -2.205488 0.809300 23 1 0 -1.354528 -0.789454 1.730049 24 1 0 -2.397966 -2.215318 1.644346 25 6 0 -1.386886 1.312732 -0.084547 26 1 0 -1.994992 2.222290 -0.015090 27 1 0 -1.048774 1.088912 0.929079 28 6 0 -0.154508 1.625337 -0.965262 29 1 0 0.480500 0.735658 -1.001465 30 1 0 -0.492702 1.806234 -1.992674 31 6 0 1.734857 2.748505 0.256570 32 1 0 2.211574 3.688269 0.538376 33 6 0 0.617528 2.829970 -0.482407 34 6 0 0.053829 4.163935 -0.889858 35 1 0 -0.981999 4.288524 -0.559123 36 1 0 0.632183 4.985895 -0.472911 37 1 0 0.051804 4.270264 -1.981065 38 6 0 2.449189 1.519816 0.731692 39 1 0 1.876971 0.610894 0.521799 40 7 0 -8.115609 -1.764661 0.126039 41 1 0 -8.383533 -2.318921 -0.686549 42 1 0 -8.179764 -2.381948 0.928906 43 1 0 -8.823892 -1.046772 0.242080 44 1 0 -6.507644 -1.118083 -0.156556 45 1 0 2.551491 1.576090 1.822622 46 6 0 3.848688 1.386901 0.099060 47 1 0 3.739463 1.336000 -0.988329 48 1 0 4.417357 2.301926 0.314972 49 6 0 4.629414 0.193393 0.589920 50 6 0 5.053376 0.237433 2.031004 51 1 0 4.195657 0.130655 2.705491 52 1 0 5.774059 -0.537308 2.291458 53 1 0 5.514083 1.204970 2.256370 54 6 0 4.908371 -0.810082 -0.258156 55 1 0 4.583762 -0.715578 -1.292291 56 6 0 5.650774 -2.059676 0.049861 57 1 0 5.123364 -2.937764 -0.324785 58 1 0 5.846461 -2.196687 1.110804 59 17 0 7.266063 -2.091848 -0.775926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677464 0.0703954 0.0627709 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.7837087398 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000171 -0.000048 -0.000018 Rot= 1.000000 0.000009 0.000009 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94959296 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10132977D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80587906D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760647 0.000784400 0.000448479 2 6 -0.000750335 -0.000526234 -0.000164795 3 6 -0.000440478 0.000603208 -0.000048367 4 6 0.000757893 -0.000572583 0.000519121 5 6 -0.000133991 -0.000812752 0.000618378 6 6 0.000403126 -0.000794244 -0.000509994 7 1 0.000160660 0.000008072 0.000308161 8 1 -0.000034672 0.000049092 -0.000503894 9 1 -0.000510700 0.000662152 -0.000062949 10 1 0.000331126 0.000615129 0.000664750 11 1 -0.000275130 0.000318545 -0.001423674 12 1 0.000037914 -0.000028989 0.000251309 13 6 0.001137554 -0.000358301 -0.000028822 14 1 0.000003424 0.000053851 0.000225609 15 1 -0.000194232 -0.000298672 -0.000129942 16 1 0.000534831 0.000359409 -0.000180261 17 6 -0.000005725 0.001982318 -0.000206496 18 1 -0.001201980 -0.001556937 -0.000469512 19 1 0.000635595 -0.000016640 -0.000261998 20 1 0.000808921 -0.000696030 0.000460867 21 6 0.000216313 0.000208412 0.000056019 22 1 -0.000202815 -0.000157437 -0.000095574 23 1 -0.000013559 0.000339304 0.000299282 24 1 -0.000015080 0.000051744 -0.000276790 25 6 0.000555733 -0.000772203 -0.000369699 26 1 -0.001153041 0.001317441 -0.000067979 27 1 0.000334598 -0.000177642 0.000499493 28 6 0.000601782 -0.000490206 0.000592879 29 1 -0.000430479 0.000532398 -0.000088631 30 1 -0.000157844 -0.000015713 -0.000325932 31 6 -0.000146785 0.000217577 -0.000053003 32 1 -0.000111750 -0.000364898 -0.000099644 33 6 0.000155433 -0.000484959 0.000188084 34 6 0.000337042 -0.001695008 -0.001199001 35 1 -0.001415666 0.000095310 0.000344208 36 1 0.001142946 0.001877749 0.000735872 37 1 -0.000071330 0.000008568 0.000121350 38 6 -0.000080929 0.000036996 0.000044275 39 1 0.000010743 0.000058254 0.000004379 40 7 -0.001837642 -0.002732351 -0.003079042 41 1 0.000648211 0.002355433 0.002215612 42 1 0.000329615 0.000076925 0.001001684 43 1 -0.000396031 0.000057151 -0.000102330 44 1 -0.000307680 -0.000161825 0.000222716 45 1 0.000010628 0.000017465 -0.000059154 46 6 0.000103854 0.000341486 0.000036897 47 1 0.000000280 0.000038956 -0.000043953 48 1 -0.000147180 -0.000346952 -0.000071333 49 6 0.000004626 -0.000104626 0.000089886 50 6 -0.000390956 -0.000026413 0.000296874 51 1 0.000342942 0.000209405 -0.000326052 52 1 0.000097744 -0.000039822 -0.000126116 53 1 -0.000073474 -0.000086709 0.000081274 54 6 0.000084852 -0.000014361 0.000065576 55 1 -0.000072431 0.000075735 -0.000114138 56 6 -0.000005351 0.000040586 -0.000077413 57 1 -0.000028774 -0.000047351 -0.000021426 58 1 0.000085238 -0.000031732 0.000171134 59 17 -0.000028235 0.000018520 0.000023749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079042 RMS 0.000650735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13528 NET REACTION COORDINATE UP TO THIS POINT = 2.38615 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.150273 0.232491 0.332366 2 6 0 -2.212959 0.202515 -0.653199 3 6 0 -2.364560 -1.054279 -0.181858 4 6 0 -3.201194 -2.044434 -0.942096 5 6 0 -4.625357 -2.190239 -0.361329 6 6 0 -5.398405 -0.890302 -0.507590 7 1 0 -2.669487 0.421835 -1.619841 8 1 0 -3.277394 -1.753125 -1.994019 9 1 0 -2.728895 -3.031217 -0.919003 10 1 0 -5.158608 -2.972461 -0.905119 11 1 0 -4.584020 -2.518156 0.680879 12 1 0 -5.530861 -0.594792 -1.552435 13 6 0 -5.494932 1.593500 -0.141112 14 1 0 -6.023389 1.593593 -1.091384 15 1 0 -6.054505 2.155658 0.614240 16 1 0 -4.554001 2.143967 -0.280553 17 6 0 -4.819527 0.103351 1.769015 18 1 0 -4.162679 0.912648 2.091374 19 1 0 -5.758179 0.235219 2.329940 20 1 0 -4.380792 -0.856790 2.041701 21 6 0 -1.718783 -1.574248 1.070706 22 1 0 -0.852553 -2.193318 0.809050 23 1 0 -1.369037 -0.785578 1.738020 24 1 0 -2.396572 -2.223586 1.634621 25 6 0 -1.388280 1.314055 -0.084221 26 1 0 -2.005216 2.226423 -0.020468 27 1 0 -1.050607 1.093557 0.932115 28 6 0 -0.154550 1.625963 -0.963841 29 1 0 0.476262 0.736495 -1.000008 30 1 0 -0.493583 1.805393 -1.992490 31 6 0 1.735089 2.747854 0.256646 32 1 0 2.212744 3.686292 0.537008 33 6 0 0.618716 2.829354 -0.482075 34 6 0 0.053205 4.163292 -0.890455 35 1 0 -0.989913 4.282765 -0.560911 36 1 0 0.629406 5.001051 -0.474188 37 1 0 0.047833 4.267905 -1.981860 38 6 0 2.448951 1.519683 0.731878 39 1 0 1.876243 0.611097 0.523462 40 7 0 -8.121527 -1.767850 0.125308 41 1 0 -8.381741 -2.325217 -0.683362 42 1 0 -8.190105 -2.377002 0.935382 43 1 0 -8.834642 -1.052398 0.230323 44 1 0 -6.510228 -1.118806 -0.155938 45 1 0 2.552904 1.576520 1.822680 46 6 0 3.848359 1.386899 0.098817 47 1 0 3.740254 1.335872 -0.988552 48 1 0 4.416922 2.300146 0.315638 49 6 0 4.629314 0.193196 0.589716 50 6 0 5.052991 0.237184 2.030721 51 1 0 4.196392 0.132751 2.704447 52 1 0 5.774219 -0.537158 2.290370 53 1 0 5.513516 1.204653 2.255470 54 6 0 4.908209 -0.810080 -0.258382 55 1 0 4.583227 -0.715663 -1.292718 56 6 0 5.650598 -2.059667 0.049841 57 1 0 5.123310 -2.938159 -0.324752 58 1 0 5.846643 -2.196441 1.111072 59 17 0 7.265818 -2.091881 -0.776067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677437 0.0704012 0.0627736 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.8728471195 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000122 0.000084 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94960445 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10299779D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80606811D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602075 -0.000066264 0.000286567 2 6 0.000105732 0.001013917 0.000252522 3 6 -0.000079557 -0.000096215 0.000068332 4 6 -0.000617159 0.000376966 -0.000112979 5 6 0.000167068 0.001095962 -0.000150306 6 6 -0.000707714 -0.000281860 0.000719667 7 1 -0.000080965 0.000024347 -0.000284624 8 1 -0.000109011 0.000031916 -0.000006768 9 1 0.000478956 -0.000807734 0.000044962 10 1 -0.000183168 -0.000979535 -0.000759374 11 1 -0.000123044 0.000263533 0.000343171 12 1 0.000122902 -0.000212278 -0.000284346 13 6 0.002402263 0.001363726 0.001555092 14 1 -0.000963489 -0.000120736 -0.001517750 15 1 0.000200586 -0.000846166 -0.000533142 16 1 -0.000334999 -0.000233222 0.000015507 17 6 0.000504275 -0.003336921 0.000492098 18 1 0.000421600 0.001160542 0.000203897 19 1 0.000712100 -0.000231981 -0.000155714 20 1 -0.001258677 0.002007356 -0.000496214 21 6 0.000127850 0.000540408 0.000346364 22 1 -0.000269612 0.000097847 0.000187293 23 1 -0.000081099 -0.000431164 -0.000274513 24 1 0.000125300 -0.000119376 0.000111332 25 6 -0.001904781 0.001920271 0.000327144 26 1 0.001651244 -0.001962594 0.000021260 27 1 -0.000273944 0.000128240 -0.000507381 28 6 -0.001289873 0.000483933 -0.000265261 29 1 0.000745980 -0.000755694 -0.000008420 30 1 0.000154374 0.000043832 0.000332728 31 6 0.000361310 -0.000113654 0.000173086 32 1 0.000098957 0.000310539 0.000090886 33 6 -0.000584940 0.000843292 -0.000171208 34 6 -0.000251123 0.003213121 0.001791989 35 1 0.002244624 -0.000054290 -0.000457170 36 1 -0.002232615 -0.003912851 -0.001477353 37 1 0.000191762 -0.000023187 0.000098625 38 6 0.000217517 -0.000079211 0.000179988 39 1 -0.000017238 -0.000141471 -0.000075676 40 7 -0.001657227 -0.000846752 0.000013452 41 1 0.000064144 0.000263970 0.000161370 42 1 0.000465815 0.000300574 -0.000124905 43 1 0.000078887 0.000102313 -0.000062277 44 1 0.000906726 0.000083488 -0.000029797 45 1 -0.000070723 0.000040989 -0.000080218 46 6 -0.000110239 -0.000568187 0.000055574 47 1 -0.000099516 0.000091521 -0.000105092 48 1 0.000215438 0.000422372 0.000023953 49 6 -0.000239624 0.000032554 0.000043647 50 6 0.000322961 0.000203912 -0.000356897 51 1 -0.000401587 -0.000107629 0.000279690 52 1 0.000043662 -0.000102267 0.000027910 53 1 0.000113901 0.000077149 0.000085172 54 6 0.000047635 -0.000156914 -0.000151854 55 1 0.000012483 0.000052697 0.000070879 56 6 -0.000001787 -0.000101292 0.000014059 57 1 0.000026401 0.000096303 0.000057201 58 1 0.000016286 -0.000017145 -0.000039767 59 17 -0.000007106 0.000018997 0.000013589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912851 RMS 0.000784191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13581 NET REACTION COORDINATE UP TO THIS POINT = 2.52197 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.146528 0.233006 0.333068 2 6 0 -2.214850 0.204902 -0.653098 3 6 0 -2.365053 -1.053134 -0.181670 4 6 0 -3.201304 -2.044713 -0.941597 5 6 0 -4.625689 -2.190114 -0.362339 6 6 0 -5.398422 -0.891174 -0.507228 7 1 0 -2.671005 0.422885 -1.620721 8 1 0 -3.278551 -1.755055 -1.994790 9 1 0 -2.726111 -3.032256 -0.916133 10 1 0 -5.156645 -2.976006 -0.909242 11 1 0 -4.589273 -2.518384 0.678793 12 1 0 -5.527992 -0.595697 -1.552623 13 6 0 -5.488060 1.594582 -0.141487 14 1 0 -6.019941 1.592969 -1.093403 15 1 0 -6.045515 2.155014 0.614580 16 1 0 -4.545251 2.142313 -0.281770 17 6 0 -4.817478 0.100745 1.768949 18 1 0 -4.174350 0.923425 2.098847 19 1 0 -5.758181 0.217999 2.326942 20 1 0 -4.372475 -0.852239 2.038509 21 6 0 -1.719453 -1.572339 1.071190 22 1 0 -0.844242 -2.180448 0.809955 23 1 0 -1.385484 -0.784565 1.747820 24 1 0 -2.395104 -2.235816 1.623361 25 6 0 -1.390864 1.315256 -0.084538 26 1 0 -1.998512 2.226027 -0.021082 27 1 0 -1.055376 1.094847 0.931537 28 6 0 -0.156279 1.624791 -0.963674 29 1 0 0.478534 0.734541 -0.998198 30 1 0 -0.493803 1.804377 -1.991946 31 6 0 1.734716 2.748517 0.256024 32 1 0 2.212952 3.687356 0.535387 33 6 0 0.616272 2.829824 -0.482225 34 6 0 0.052966 4.163878 -0.890285 35 1 0 -0.980307 4.291881 -0.556520 36 1 0 0.633789 4.977952 -0.475651 37 1 0 0.050027 4.267729 -1.980833 38 6 0 2.449381 1.519905 0.732041 39 1 0 1.876820 0.610384 0.524298 40 7 0 -8.126077 -1.769671 0.125300 41 1 0 -8.380651 -2.329270 -0.679042 42 1 0 -8.195203 -2.371410 0.943277 43 1 0 -8.844520 -1.056365 0.218489 44 1 0 -6.500258 -1.117677 -0.155548 45 1 0 2.553243 1.577963 1.822744 46 6 0 3.848449 1.386529 0.098640 47 1 0 3.738722 1.335868 -0.988832 48 1 0 4.417283 2.301273 0.314057 49 6 0 4.629320 0.193059 0.589676 50 6 0 5.053241 0.237423 2.030530 51 1 0 4.195410 0.132020 2.703563 52 1 0 5.775264 -0.536469 2.289362 53 1 0 5.512579 1.204996 2.256497 54 6 0 4.908377 -0.810332 -0.258451 55 1 0 4.582262 -0.715424 -1.292428 56 6 0 5.650873 -2.059901 0.050082 57 1 0 5.123140 -2.938258 -0.323639 58 1 0 5.847863 -2.196337 1.111447 59 17 0 7.265851 -2.092049 -0.775995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677158 0.0704043 0.0627751 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.0159509725 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000137 -0.000123 -0.000012 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94962755 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10408347D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79883337D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001216516 -0.000432406 -0.000411156 2 6 -0.000760338 -0.000132634 -0.000038750 3 6 -0.000261126 0.000713390 -0.000487262 4 6 0.000334111 -0.000207278 -0.000272961 5 6 -0.000277829 -0.000850937 -0.001317165 6 6 0.000888412 0.000689895 -0.000291312 7 1 0.000007352 -0.000016645 -0.000014754 8 1 0.000135160 -0.000093066 0.000538419 9 1 -0.000229013 0.000281570 -0.000087335 10 1 0.000397602 0.000728881 0.000234023 11 1 0.000261105 -0.000099737 0.001037264 12 1 -0.000008114 -0.000054434 -0.000084992 13 6 0.001960814 0.000308994 -0.000451458 14 1 0.000157520 0.000103221 0.000316912 15 1 -0.000278038 -0.000090032 -0.000027073 16 1 -0.000690781 -0.000257201 -0.000039589 17 6 0.001112554 0.001619394 0.000393270 18 1 -0.000760380 -0.001260444 -0.000532717 19 1 -0.000375143 -0.000092833 0.000205831 20 1 0.000383724 -0.000459504 0.000237869 21 6 -0.000406902 -0.000466364 0.000441205 22 1 -0.000609813 0.000566453 0.000434393 23 1 0.000038749 -0.000528865 -0.000416917 24 1 0.000742582 0.000373210 0.000009314 25 6 0.000669913 -0.000587499 0.000037669 26 1 -0.001019091 0.001128789 0.000038411 27 1 0.000155772 -0.000135865 0.000024521 28 6 0.000677988 -0.000554874 0.000405411 29 1 -0.000607083 0.000652540 -0.000024051 30 1 -0.000009916 -0.000039032 -0.000130296 31 6 -0.000678526 -0.000387295 -0.000467923 32 1 0.000022780 0.000115178 0.000053865 33 6 0.000297247 -0.000901511 0.000439676 34 6 -0.000417210 -0.004679077 -0.001951803 35 1 -0.002080348 0.000084592 0.000453577 36 1 0.002963008 0.005009419 0.001924826 37 1 -0.000194386 0.000205532 -0.000387359 38 6 -0.000222505 0.000088962 -0.000014629 39 1 0.000098421 0.000219421 0.000011705 40 7 -0.002075642 0.001131889 0.003671791 41 1 -0.000405833 -0.002201943 -0.001967191 42 1 0.000199825 0.001078011 -0.001939523 43 1 0.000934095 -0.000390266 0.000396689 44 1 -0.001199972 -0.000182765 0.000176520 45 1 -0.000064785 0.000013673 -0.000056769 46 6 0.000023164 0.000205138 -0.000092121 47 1 0.000016024 -0.000020473 0.000030389 48 1 -0.000072673 -0.000211755 -0.000028317 49 6 -0.000021357 0.000059238 -0.000114902 50 6 -0.000102719 0.000043798 -0.000168891 51 1 0.000000752 -0.000140743 0.000141592 52 1 -0.000026996 -0.000099367 0.000122949 53 1 0.000143200 0.000173735 0.000017684 54 6 -0.000076706 -0.000006577 0.000021476 55 1 0.000095906 -0.000059557 0.000074824 56 6 0.000067618 0.000058535 0.000179795 57 1 0.000017440 -0.000030004 -0.000010484 58 1 -0.000093108 0.000031814 -0.000197251 59 17 0.000006978 -0.000014292 -0.000046917 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009419 RMS 0.000874969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13320 NET REACTION COORDINATE UP TO THIS POINT = 2.65517 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.142755 0.232352 0.332495 2 6 0 -2.217036 0.206367 -0.653141 3 6 0 -2.366412 -1.051862 -0.181570 4 6 0 -3.201285 -2.045380 -0.940967 5 6 0 -4.626106 -2.190420 -0.363524 6 6 0 -5.397911 -0.890571 -0.507951 7 1 0 -2.673192 0.423662 -1.621316 8 1 0 -3.277082 -1.756582 -1.993233 9 1 0 -2.725076 -3.032734 -0.913319 10 1 0 -5.153887 -2.975313 -0.913579 11 1 0 -4.589778 -2.514818 0.681528 12 1 0 -5.525031 -0.597123 -1.554338 13 6 0 -5.481126 1.595468 -0.142442 14 1 0 -6.018044 1.593579 -1.093757 15 1 0 -6.034634 2.155127 0.615934 16 1 0 -4.537528 2.137437 -0.286009 17 6 0 -4.815505 0.099936 1.769288 18 1 0 -4.186157 0.928662 2.104002 19 1 0 -5.761716 0.196288 2.326306 20 1 0 -4.356421 -0.848822 2.035755 21 6 0 -1.720732 -1.570919 1.072245 22 1 0 -0.838730 -2.169009 0.813284 23 1 0 -1.397012 -0.784653 1.754155 24 1 0 -2.390715 -2.244553 1.619354 25 6 0 -1.392264 1.316702 -0.084471 26 1 0 -2.000459 2.228342 -0.021267 27 1 0 -1.058961 1.094886 0.930771 28 6 0 -0.156480 1.625086 -0.962569 29 1 0 0.475707 0.734999 -0.996682 30 1 0 -0.492566 1.804360 -1.991104 31 6 0 1.734746 2.747526 0.256131 32 1 0 2.212591 3.688293 0.534375 33 6 0 0.617058 2.828791 -0.481104 34 6 0 0.053962 4.161878 -0.890532 35 1 0 -0.982863 4.288853 -0.554745 36 1 0 0.636529 4.996802 -0.480136 37 1 0 0.043933 4.265303 -1.982536 38 6 0 2.449105 1.519956 0.732116 39 1 0 1.876917 0.611445 0.523368 40 7 0 -8.131372 -1.770501 0.126588 41 1 0 -8.370705 -2.347045 -0.679152 42 1 0 -8.205292 -2.367773 0.942202 43 1 0 -8.853135 -1.061107 0.208075 44 1 0 -6.505824 -1.116975 -0.154615 45 1 0 2.551600 1.578280 1.822541 46 6 0 3.847980 1.386576 0.098152 47 1 0 3.736348 1.335348 -0.989324 48 1 0 4.417400 2.301473 0.311604 49 6 0 4.628798 0.193291 0.589629 50 6 0 5.053415 0.237939 2.030555 51 1 0 4.195176 0.128298 2.705214 52 1 0 5.776425 -0.535336 2.289016 53 1 0 5.511844 1.206213 2.256433 54 6 0 4.908291 -0.810376 -0.258316 55 1 0 4.583278 -0.715457 -1.292227 56 6 0 5.650899 -2.059784 0.050050 57 1 0 5.123121 -2.938001 -0.323548 58 1 0 5.847436 -2.196551 1.110938 59 17 0 7.265723 -2.091938 -0.776293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677138 0.0704072 0.0627783 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1872.9958797855 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000026 -0.000065 -0.000062 Rot= 1.000000 0.000002 0.000007 -0.000017 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94970327 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10756667D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80194881D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759890 0.000049628 -0.000454127 2 6 -0.000662871 -0.000123521 -0.000226920 3 6 -0.000141937 0.000325275 -0.000063309 4 6 0.000754899 -0.000056668 0.000434709 5 6 0.000017477 -0.000588685 0.000661605 6 6 -0.000889055 -0.000421541 -0.000117239 7 1 0.000118331 -0.000039145 0.000194843 8 1 0.000056944 0.000006990 -0.000273933 9 1 -0.000351091 0.000487075 -0.000119162 10 1 -0.000052514 0.000316152 0.000588984 11 1 0.000057782 -0.000238226 -0.000809821 12 1 -0.000224413 0.000282075 0.000112403 13 6 0.000711223 -0.001187993 -0.001345610 14 1 0.000864407 0.000224450 0.001416760 15 1 -0.000478744 0.000428192 0.000170152 16 1 0.000065842 0.000482261 -0.000184625 17 6 -0.000051647 -0.000277023 0.000625454 18 1 -0.000231817 -0.000312426 -0.000086126 19 1 0.000770742 0.000037193 -0.000564576 20 1 -0.000009424 0.000288753 0.000036250 21 6 -0.000815009 -0.000684013 0.000207834 22 1 -0.000295098 0.000381478 0.000134214 23 1 0.000182979 0.000063800 -0.000097247 24 1 0.000593777 0.000544131 -0.000186125 25 6 -0.000182684 -0.000200835 -0.000621530 26 1 -0.000588343 0.000617371 0.000004783 27 1 0.000465258 -0.000161595 0.000730111 28 6 -0.000219846 -0.000087887 0.000413027 29 1 0.000117942 -0.000181221 0.000022449 30 1 -0.000123522 0.000044562 -0.000251204 31 6 0.000467289 0.000761628 0.000202351 32 1 -0.000218030 -0.000667245 -0.000090870 33 6 -0.000051763 0.000040604 -0.000128567 34 6 0.001203156 0.003556456 0.000754589 35 1 0.000236119 -0.000012428 -0.000028079 36 1 -0.001894841 -0.003308833 -0.001235865 37 1 0.000078942 -0.000207364 0.000412684 38 6 0.000159888 0.000263017 0.000002686 39 1 -0.000151780 -0.000284568 -0.000010748 40 7 -0.001406823 -0.001864439 -0.003760155 41 1 0.000399794 0.002193774 0.002304586 42 1 0.000165806 -0.000588882 0.001602294 43 1 -0.000111934 0.000022557 -0.000134518 44 1 0.000837098 0.000230203 -0.000397892 45 1 0.000103053 -0.000074036 0.000180966 46 6 -0.000042416 0.000200596 -0.000153851 47 1 0.000125065 -0.000086763 0.000159230 48 1 -0.000139818 -0.000237294 0.000050874 49 6 0.000163930 -0.000129107 -0.000156274 50 6 -0.000869806 -0.000227468 0.000404973 51 1 0.000821498 0.000237234 -0.000547020 52 1 0.000026090 -0.000021447 -0.000005339 53 1 -0.000061486 0.000021679 0.000100087 54 6 -0.000036426 0.000186110 0.000271759 55 1 -0.000045260 -0.000021410 -0.000165136 56 6 0.000022497 0.000086936 -0.000027654 57 1 -0.000023791 -0.000100513 -0.000080939 58 1 0.000029689 0.000021100 0.000144781 59 17 -0.000005223 -0.000008706 -0.000020973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760155 RMS 0.000704941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12975 NET REACTION COORDINATE UP TO THIS POINT = 2.78491 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.137143 0.231750 0.331046 2 6 0 -2.218611 0.205795 -0.652650 3 6 0 -2.367984 -1.051724 -0.181242 4 6 0 -3.200302 -2.044004 -0.941304 5 6 0 -4.625181 -2.191140 -0.362810 6 6 0 -5.399277 -0.891378 -0.508262 7 1 0 -2.673382 0.423303 -1.620638 8 1 0 -3.274147 -1.754770 -1.993177 9 1 0 -2.726858 -3.029640 -0.915537 10 1 0 -5.155995 -2.973717 -0.909107 11 1 0 -4.585783 -2.518378 0.680878 12 1 0 -5.526490 -0.595121 -1.554137 13 6 0 -5.474069 1.594641 -0.142626 14 1 0 -6.006500 1.601190 -1.089398 15 1 0 -6.028404 2.156713 0.616343 16 1 0 -4.528290 2.139047 -0.285845 17 6 0 -4.812770 0.098795 1.769020 18 1 0 -4.197652 0.933542 2.113277 19 1 0 -5.765708 0.179088 2.319213 20 1 0 -4.341141 -0.845260 2.032905 21 6 0 -1.722274 -1.569671 1.073465 22 1 0 -0.837222 -2.160068 0.816406 23 1 0 -1.402388 -0.780620 1.754630 24 1 0 -2.385219 -2.244445 1.622129 25 6 0 -1.394283 1.318284 -0.084275 26 1 0 -2.010800 2.231836 -0.026396 27 1 0 -1.058228 1.100829 0.934630 28 6 0 -0.157448 1.625136 -0.961428 29 1 0 0.473205 0.733904 -0.992026 30 1 0 -0.492976 1.801695 -1.991903 31 6 0 1.734579 2.748000 0.255609 32 1 0 2.213875 3.684590 0.534004 33 6 0 0.616640 2.829431 -0.481639 34 6 0 0.053317 4.164145 -0.890595 35 1 0 -0.981668 4.290814 -0.548297 36 1 0 0.639762 4.984827 -0.484192 37 1 0 0.039213 4.265923 -1.982344 38 6 0 2.448983 1.520149 0.732054 39 1 0 1.877001 0.609581 0.524620 40 7 0 -8.137340 -1.772699 0.125536 41 1 0 -8.374741 -2.356180 -0.670963 42 1 0 -8.212683 -2.357059 0.954430 43 1 0 -8.860878 -1.062592 0.193147 44 1 0 -6.496642 -1.115271 -0.159168 45 1 0 2.552696 1.578926 1.822706 46 6 0 3.847884 1.386381 0.098101 47 1 0 3.737763 1.334651 -0.989177 48 1 0 4.417342 2.299264 0.312736 49 6 0 4.628802 0.192952 0.589371 50 6 0 5.052952 0.237395 2.030349 51 1 0 4.197987 0.131247 2.705038 52 1 0 5.776175 -0.535550 2.289891 53 1 0 5.511433 1.206317 2.255594 54 6 0 4.908061 -0.810422 -0.258444 55 1 0 4.584127 -0.716228 -1.293061 56 6 0 5.650770 -2.059806 0.050014 57 1 0 5.123595 -2.938699 -0.324210 58 1 0 5.846908 -2.196305 1.111085 59 17 0 7.265655 -2.092131 -0.776341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676568 0.0704120 0.0627801 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.1267522722 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000071 0.000057 0.000104 Rot= 1.000000 0.000011 -0.000003 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94973554 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10743299D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79518789D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859771 0.000924897 0.000462757 2 6 0.000202913 0.001234132 0.000348666 3 6 0.000167439 -0.000385007 0.000920041 4 6 -0.000888465 0.000309056 0.000066418 5 6 0.000399449 0.000661975 0.000284659 6 6 0.001924832 -0.000375473 -0.000707526 7 1 -0.000030801 -0.000003112 -0.000223993 8 1 -0.000276930 0.000152019 -0.000481027 9 1 0.000685754 -0.001058314 0.000095086 10 1 -0.000218205 -0.000782316 -0.000414295 11 1 -0.000154654 0.000237071 -0.000440443 12 1 0.000155072 -0.000137207 0.000146685 13 6 0.003554350 0.001493672 0.002248092 14 1 -0.001238589 -0.000492325 -0.002210063 15 1 0.000385256 -0.000405468 -0.000418934 16 1 -0.001343541 -0.000525170 0.000458580 17 6 -0.000360095 -0.000839032 0.000407580 18 1 -0.000126132 0.000012481 -0.000249952 19 1 0.001324251 -0.000206285 -0.000697294 20 1 -0.000499928 0.000567225 0.000066930 21 6 -0.000339618 0.001738398 0.000043654 22 1 0.000740423 -0.000477497 -0.000327475 23 1 0.000101385 -0.000046495 -0.000199192 24 1 -0.000736521 -0.000573958 0.000309129 25 6 -0.001908171 0.001769409 0.000937924 26 1 0.001853206 -0.002141616 0.000113553 27 1 -0.000717141 0.000238338 -0.001236992 28 6 -0.000671531 0.000158190 -0.000302047 29 1 0.000226928 -0.000147936 -0.000032405 30 1 0.000210121 -0.000003814 0.000437026 31 6 -0.000295897 -0.001218173 -0.000277693 32 1 0.000416504 0.001194945 0.000251412 33 6 -0.000428904 -0.000006787 -0.000375482 34 6 -0.001418627 -0.002524731 -0.000756398 35 1 0.000488819 0.000283403 -0.000196782 36 1 0.001063137 0.002266273 0.000997322 37 1 -0.000026644 -0.000121614 0.000278263 38 6 -0.000226670 -0.000549331 -0.000024560 39 1 0.000215890 0.000504576 0.000108524 40 7 -0.001733046 -0.000627714 0.001032360 41 1 -0.000087481 -0.000246768 0.000170204 42 1 0.000092111 0.000821063 -0.001257223 43 1 0.000443058 -0.000310427 0.000196664 44 1 -0.001713665 -0.000333937 0.000491832 45 1 0.000001526 -0.000033124 -0.000039222 46 6 -0.000257410 -0.000559024 -0.000092258 47 1 -0.000008996 0.000021230 -0.000027119 48 1 0.000266643 0.000586857 0.000110866 49 6 -0.000192004 -0.000014499 0.000123801 50 6 0.000797360 0.000438873 -0.000345271 51 1 -0.000751169 -0.000170169 0.000400643 52 1 -0.000054164 0.000049092 -0.000082869 53 1 0.000034697 -0.000226123 -0.000046267 54 6 0.000123467 -0.000215331 -0.000176347 55 1 -0.000058950 0.000075156 0.000045910 56 6 -0.000064977 -0.000180202 -0.000097045 57 1 0.000042230 0.000184524 0.000083934 58 1 0.000050199 -0.000021279 0.000079924 59 17 0.000002136 0.000037402 0.000017737 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554350 RMS 0.000769655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 2.91880 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.134727 0.232020 0.331233 2 6 0 -2.220773 0.209245 -0.652531 3 6 0 -2.368575 -1.049954 -0.180598 4 6 0 -3.200243 -2.044706 -0.941981 5 6 0 -4.624764 -2.191614 -0.363731 6 6 0 -5.396924 -0.891997 -0.508655 7 1 0 -2.674501 0.423467 -1.622895 8 1 0 -3.276437 -1.756376 -1.995938 9 1 0 -2.720084 -3.031986 -0.914241 10 1 0 -5.155561 -2.977070 -0.909238 11 1 0 -4.587351 -2.520725 0.677069 12 1 0 -5.523213 -0.593873 -1.553605 13 6 0 -5.466356 1.596531 -0.142474 14 1 0 -5.994925 1.596194 -1.097131 15 1 0 -6.024142 2.162883 0.611770 16 1 0 -4.520692 2.133400 -0.276087 17 6 0 -4.811454 0.096770 1.768112 18 1 0 -4.205874 0.936583 2.117515 19 1 0 -5.762939 0.169580 2.314064 20 1 0 -4.333253 -0.842964 2.032327 21 6 0 -1.722959 -1.566493 1.074042 22 1 0 -0.827558 -2.147126 0.816187 23 1 0 -1.409470 -0.776699 1.756362 24 1 0 -2.381070 -2.252224 1.620682 25 6 0 -1.397285 1.319499 -0.084291 26 1 0 -2.000084 2.229913 -0.022573 27 1 0 -1.066605 1.099037 0.931442 28 6 0 -0.159071 1.623850 -0.960845 29 1 0 0.472675 0.732053 -0.989151 30 1 0 -0.492647 1.799912 -1.991054 31 6 0 1.734691 2.747448 0.255367 32 1 0 2.212436 3.690088 0.532845 33 6 0 0.615466 2.828274 -0.481428 34 6 0 0.052445 4.162259 -0.890200 35 1 0 -0.979628 4.294467 -0.547439 36 1 0 0.639852 4.991432 -0.484899 37 1 0 0.036390 4.262969 -1.981514 38 6 0 2.449310 1.519818 0.732442 39 1 0 1.876027 0.612346 0.526546 40 7 0 -8.141666 -1.774515 0.125644 41 1 0 -8.386750 -2.370564 -0.658213 42 1 0 -8.220630 -2.341749 0.966891 43 1 0 -8.864359 -1.061196 0.179967 44 1 0 -6.508083 -1.121046 -0.161159 45 1 0 2.554412 1.578944 1.822989 46 6 0 3.847791 1.385873 0.098118 47 1 0 3.738915 1.334388 -0.989137 48 1 0 4.416255 2.301482 0.313924 49 6 0 4.628737 0.192745 0.589302 50 6 0 5.052969 0.237582 2.030105 51 1 0 4.197356 0.131726 2.704867 52 1 0 5.775664 -0.535528 2.289502 53 1 0 5.512008 1.205216 2.255488 54 6 0 4.908270 -0.810621 -0.258679 55 1 0 4.583226 -0.716118 -1.293114 56 6 0 5.650865 -2.059973 0.050000 57 1 0 5.123441 -2.938113 -0.323968 58 1 0 5.847546 -2.196024 1.111406 59 17 0 7.265664 -2.092016 -0.776417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677043 0.0704160 0.0627841 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.1646932526 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000016 -0.000003 0.000036 Rot= 1.000000 0.000020 0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94975179 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10752072D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80168779D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436345 -0.000515984 0.000058910 2 6 -0.001081265 -0.000951071 -0.000403201 3 6 -0.000533924 0.000480697 -0.000479940 4 6 0.001042918 -0.001001122 -0.000330138 5 6 -0.000016258 -0.000565022 -0.001105996 6 6 -0.002631129 -0.000052583 0.000870313 7 1 0.000191234 0.000004464 0.000441141 8 1 0.000159285 -0.000133982 0.000753490 9 1 -0.000907215 0.001370518 -0.000114169 10 1 0.000180640 0.000245845 -0.000245656 11 1 0.000117483 0.000083892 0.001146245 12 1 0.000092842 -0.000210756 -0.000241974 13 6 -0.000595273 -0.000801944 -0.000199129 14 1 0.000477146 0.000485552 0.000762007 15 1 0.000315817 -0.001019637 -0.000702754 16 1 0.001115157 0.001248197 -0.000538225 17 6 0.001404685 0.000131483 0.000146087 18 1 0.000078404 -0.000195267 -0.000393992 19 1 -0.000867697 -0.000253303 0.000597493 20 1 -0.000308423 0.000026695 0.000044142 21 6 0.000754056 -0.000584134 0.000135256 22 1 -0.001127240 0.000361617 0.000152606 23 1 -0.000066513 0.000189897 0.000309340 24 1 0.000416870 0.000714142 -0.000658881 25 6 0.001384096 -0.001692121 -0.000780679 26 1 -0.002209462 0.002670977 -0.000075195 27 1 0.000720634 -0.000328871 0.001092774 28 6 0.000384711 -0.000447141 0.000491240 29 1 -0.000249028 0.000367410 -0.000134641 30 1 -0.000032642 -0.000004989 -0.000068374 31 6 -0.000034403 0.001353722 0.000025718 32 1 -0.000526262 -0.001510492 -0.000336537 33 6 0.000413941 -0.000144806 0.000414512 34 6 0.001370380 0.001393676 0.000339732 35 1 -0.000822875 -0.000072517 0.000230753 36 1 -0.000703162 -0.001347753 -0.000544841 37 1 0.000032228 -0.000064589 -0.000092396 38 6 0.000290493 0.000875628 0.000204983 39 1 -0.000345648 -0.000758788 -0.000203485 40 7 -0.002373309 0.000313207 0.001890384 41 1 0.000264258 -0.000969786 -0.000390586 42 1 0.000341512 0.000924135 -0.001796897 43 1 0.001106690 -0.000358236 0.000343814 44 1 0.002353856 0.000727909 -0.000536257 45 1 -0.000071850 0.000045258 -0.000076271 46 6 0.000288898 0.000510861 0.000164886 47 1 -0.000119647 0.000066496 -0.000113107 48 1 -0.000191795 -0.000562562 -0.000173401 49 6 -0.000007495 -0.000007315 0.000052677 50 6 0.000288051 -0.000061118 -0.000226032 51 1 -0.000459890 -0.000141514 0.000228409 52 1 0.000026651 -0.000118797 -0.000001443 53 1 0.000203062 0.000307353 0.000014529 54 6 -0.000064106 0.000001848 -0.000083262 55 1 0.000049993 -0.000002345 0.000141812 56 6 0.000142797 0.000164139 0.000192534 57 1 -0.000071042 -0.000167212 -0.000016860 58 1 -0.000047315 -0.000016519 -0.000167910 59 17 0.000019733 -0.000003342 -0.000013558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670977 RMS 0.000720199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13358 NET REACTION COORDINATE UP TO THIS POINT = 3.05238 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.130616 0.231381 0.330987 2 6 0 -2.222185 0.209024 -0.652734 3 6 0 -2.369434 -1.049590 -0.180925 4 6 0 -3.199542 -2.045246 -0.941352 5 6 0 -4.624682 -2.192631 -0.364909 6 6 0 -5.398610 -0.892834 -0.510100 7 1 0 -2.673909 0.425481 -1.621457 8 1 0 -3.276102 -1.756949 -1.994299 9 1 0 -2.723115 -3.030297 -0.914002 10 1 0 -5.152178 -2.982484 -0.913264 11 1 0 -4.588136 -2.517609 0.679772 12 1 0 -5.514579 -0.595183 -1.556533 13 6 0 -5.459889 1.594826 -0.143802 14 1 0 -5.981874 1.596733 -1.099604 15 1 0 -6.019943 2.158745 0.608211 16 1 0 -4.512096 2.141191 -0.271866 17 6 0 -4.809144 0.095293 1.768346 18 1 0 -4.211717 0.940717 2.117327 19 1 0 -5.762601 0.154076 2.314392 20 1 0 -4.325296 -0.840276 2.032118 21 6 0 -1.723113 -1.563922 1.074194 22 1 0 -0.825135 -2.135578 0.816835 23 1 0 -1.423252 -0.772483 1.763946 24 1 0 -2.380175 -2.254942 1.609476 25 6 0 -1.398433 1.320373 -0.083910 26 1 0 -2.011329 2.234340 -0.026744 27 1 0 -1.067275 1.101915 0.934291 28 6 0 -0.159340 1.624370 -0.959479 29 1 0 0.470323 0.732712 -0.988354 30 1 0 -0.491634 1.800799 -1.989354 31 6 0 1.733865 2.747278 0.255096 32 1 0 2.213829 3.684161 0.531619 33 6 0 0.615413 2.828585 -0.480718 34 6 0 0.052536 4.162884 -0.889940 35 1 0 -0.981840 4.295250 -0.548373 36 1 0 0.638977 4.990461 -0.484321 37 1 0 0.036920 4.259648 -1.981484 38 6 0 2.448807 1.520082 0.732473 39 1 0 1.876325 0.608351 0.527632 40 7 0 -8.147888 -1.774008 0.127456 41 1 0 -8.393085 -2.388147 -0.647344 42 1 0 -8.229211 -2.328870 0.973315 43 1 0 -8.866087 -1.059318 0.171262 44 1 0 -6.492538 -1.117132 -0.168417 45 1 0 2.554598 1.580128 1.822941 46 6 0 3.847597 1.386239 0.097916 47 1 0 3.737239 1.334752 -0.989525 48 1 0 4.416782 2.300178 0.312681 49 6 0 4.628495 0.192922 0.589382 50 6 0 5.053257 0.237673 2.030075 51 1 0 4.194600 0.125235 2.704527 52 1 0 5.777766 -0.534798 2.286727 53 1 0 5.510477 1.206465 2.257046 54 6 0 4.908068 -0.810655 -0.258536 55 1 0 4.582190 -0.715565 -1.292389 56 6 0 5.651093 -2.059935 0.050119 57 1 0 5.123318 -2.938792 -0.322920 58 1 0 5.848366 -2.196196 1.111194 59 17 0 7.265608 -2.092070 -0.776600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677074 0.0704188 0.0627861 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.2951327721 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000043 -0.000001 -0.000024 Rot= 1.000000 0.000007 0.000005 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94981846 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10958541D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78724190D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321227 -0.000330265 -0.000012665 2 6 0.000002995 0.000289940 0.000519026 3 6 -0.000282437 0.000144504 -0.000113522 4 6 -0.000353069 0.000783318 -0.000154238 5 6 -0.000456720 -0.001780066 -0.000252085 6 6 0.002584790 -0.000076699 -0.001027388 7 1 -0.000376745 0.000014131 -0.000660803 8 1 0.000167979 0.000006673 0.000102430 9 1 0.000383618 -0.000569640 0.000047978 10 1 0.000682621 0.001828803 0.001124775 11 1 -0.000021732 -0.000009207 -0.000543068 12 1 -0.000241084 0.000114432 0.000005994 13 6 0.003511039 0.001245095 -0.000118588 14 1 -0.000288426 0.000332810 -0.000403588 15 1 -0.000445948 -0.000445318 0.000066706 16 1 -0.001739788 -0.001006433 0.000019719 17 6 0.000449984 0.000652998 -0.000197201 18 1 0.000028863 -0.000225910 0.000095802 19 1 -0.000513296 0.000163000 0.000141921 20 1 0.000344202 -0.000644793 0.000042215 21 6 -0.000235026 0.001965093 0.000227759 22 1 0.000423731 -0.000308629 0.000098679 23 1 -0.000064709 -0.000896836 -0.000680556 24 1 -0.000340690 -0.000609527 0.000632523 25 6 -0.001547062 0.001429182 0.000122424 26 1 0.001155741 -0.001306445 -0.000011814 27 1 -0.000004524 0.000101029 -0.000128266 28 6 -0.000431620 0.000271688 0.000574599 29 1 0.000320948 -0.000275672 0.000031242 30 1 -0.000251288 0.000041732 -0.000472131 31 6 0.000111988 -0.001214375 0.000062014 32 1 0.000394420 0.001141170 0.000267795 33 6 -0.000662814 0.000048701 0.000095536 34 6 -0.000141233 0.000233234 0.000326424 35 1 0.000305834 -0.000238338 -0.000049478 36 1 -0.000196300 -0.000500323 -0.000366161 37 1 0.000084101 0.000309302 -0.000133928 38 6 -0.000319096 -0.000897952 -0.000044773 39 1 0.000485603 0.000894088 0.000105319 40 7 -0.001408673 -0.002872386 -0.002137763 41 1 0.000753221 0.001813823 0.001781212 42 1 0.000149805 -0.000078618 0.000563758 43 1 -0.000809800 0.000844191 0.000034134 44 1 -0.002274701 -0.000357331 0.000554779 45 1 -0.000116260 0.000035587 -0.000082302 46 6 -0.000230520 -0.000224641 -0.000136341 47 1 0.000018086 -0.000001153 0.000079062 48 1 0.000071350 0.000142754 0.000014765 49 6 0.000109869 0.000023102 -0.000171215 50 6 -0.001002243 -0.000302803 0.000581355 51 1 0.001127258 0.000299554 -0.000653970 52 1 0.000000487 -0.000004432 0.000116649 53 1 -0.000174643 -0.000076770 0.000071709 54 6 -0.000087496 0.000105734 0.000164465 55 1 0.000051812 -0.000103830 -0.000042902 56 6 -0.000043643 -0.000038854 -0.000004790 57 1 0.000061732 0.000080967 -0.000000914 58 1 -0.000049839 0.000042898 -0.000021841 59 17 0.000008126 -0.000002288 -0.000050476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511039 RMS 0.000733004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13002 NET REACTION COORDINATE UP TO THIS POINT = 3.18240 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.126300 0.230776 0.329388 2 6 0 -2.224213 0.209530 -0.652726 3 6 0 -2.371215 -1.048847 -0.180648 4 6 0 -3.199807 -2.044993 -0.941907 5 6 0 -4.624419 -2.193643 -0.364971 6 6 0 -5.395280 -0.893077 -0.510465 7 1 0 -2.676860 0.423178 -1.624083 8 1 0 -3.272885 -1.754628 -1.992469 9 1 0 -2.721355 -3.029904 -0.915848 10 1 0 -5.153720 -2.967560 -0.913291 11 1 0 -4.589963 -2.518962 0.678443 12 1 0 -5.512666 -0.596587 -1.557852 13 6 0 -5.452690 1.596274 -0.144864 14 1 0 -5.970874 1.602798 -1.103029 15 1 0 -6.021535 2.149897 0.608817 16 1 0 -4.507370 2.138092 -0.264397 17 6 0 -4.806837 0.095039 1.768296 18 1 0 -4.221496 0.944111 2.123437 19 1 0 -5.768454 0.132113 2.311849 20 1 0 -4.308513 -0.837587 2.027440 21 6 0 -1.725070 -1.561521 1.074789 22 1 0 -0.816864 -2.123391 0.819048 23 1 0 -1.434656 -0.773608 1.768953 24 1 0 -2.377541 -2.267148 1.604884 25 6 0 -1.401366 1.322323 -0.084129 26 1 0 -2.011060 2.235809 -0.030081 27 1 0 -1.069612 1.106618 0.935689 28 6 0 -0.160997 1.624345 -0.958646 29 1 0 0.470084 0.732120 -0.985790 30 1 0 -0.493617 1.798876 -1.990223 31 6 0 1.734100 2.746978 0.255129 32 1 0 2.213252 3.688380 0.530614 33 6 0 0.614119 2.828032 -0.480406 34 6 0 0.052574 4.162403 -0.889845 35 1 0 -0.980176 4.295770 -0.544450 36 1 0 0.642251 4.983089 -0.486457 37 1 0 0.035983 4.260546 -1.980881 38 6 0 2.448798 1.519859 0.732502 39 1 0 1.876329 0.613491 0.524793 40 7 0 -8.150745 -1.775985 0.128489 41 1 0 -8.394935 -2.397251 -0.636816 42 1 0 -8.232575 -2.318282 0.983967 43 1 0 -8.870031 -1.059103 0.160110 44 1 0 -6.503559 -1.118081 -0.168302 45 1 0 2.550918 1.579656 1.822569 46 6 0 3.847059 1.385829 0.097682 47 1 0 3.734937 1.334366 -0.989618 48 1 0 4.416969 2.300015 0.310688 49 6 0 4.628646 0.192790 0.589291 50 6 0 5.052718 0.237197 2.030166 51 1 0 4.195869 0.127499 2.703343 52 1 0 5.776526 -0.535370 2.287431 53 1 0 5.509757 1.205760 2.258141 54 6 0 4.907864 -0.810760 -0.258337 55 1 0 4.582759 -0.716303 -1.292469 56 6 0 5.650965 -2.059920 0.050144 57 1 0 5.123430 -2.938447 -0.323227 58 1 0 5.847574 -2.196429 1.110945 59 17 0 7.265560 -2.092044 -0.776612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677376 0.0704305 0.0627965 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.4989234750 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000063 -0.000014 0.000033 Rot= 1.000000 -0.000007 -0.000002 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94981592 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11155972D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79669224D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000694152 -0.000247330 -0.000177050 2 6 -0.000614697 0.000734389 -0.000570897 3 6 -0.000014877 0.000039077 0.000157224 4 6 0.000449050 0.000019622 0.001153529 5 6 0.001736411 0.003564226 0.001712247 6 6 -0.001980301 0.000007145 0.000037825 7 1 0.000329826 0.000048569 0.000636475 8 1 -0.000354903 0.000170520 -0.001127295 9 1 0.000159041 -0.000194552 0.000115090 10 1 -0.001922407 -0.003931590 -0.002048460 11 1 0.000144470 -0.000402962 0.000029888 12 1 -0.000099381 0.000063705 0.000457429 13 6 0.000457769 -0.001153102 0.000722322 14 1 -0.000131553 0.000083184 -0.000273018 15 1 0.000043918 0.000130805 -0.000347549 16 1 0.000723976 0.001128372 -0.000071355 17 6 -0.001502744 -0.002199281 0.000636775 18 1 0.000192749 0.000704902 0.000478564 19 1 0.002325437 0.000308719 -0.001183107 20 1 -0.000658006 0.000917832 -0.000197446 21 6 -0.000177715 -0.002027088 0.000258221 22 1 -0.001185952 0.000532103 0.000307083 23 1 0.000037920 0.000374988 0.000298155 24 1 0.001127079 0.001209017 -0.000550852 25 6 -0.000383384 0.000159100 0.000455377 26 1 0.000211066 -0.000298026 0.000085818 27 1 -0.000420817 0.000025436 -0.000765750 28 6 -0.000128853 -0.000534205 -0.000230003 29 1 -0.000306866 0.000250969 -0.000003714 30 1 0.000176303 0.000003872 0.000330856 31 6 -0.000191129 0.000989698 -0.000224983 32 1 -0.000333638 -0.000897886 -0.000163625 33 6 0.000345163 -0.000173778 0.000344157 34 6 -0.001144282 -0.001728355 -0.000182161 35 1 0.000197146 -0.000003785 -0.000177778 36 1 0.001010470 0.001926614 0.000701532 37 1 -0.000096183 0.000127856 -0.000348079 38 6 0.000434324 0.001334453 -0.000128143 39 1 -0.000667724 -0.001350309 -0.000191562 40 7 -0.001660961 -0.000172706 0.000536260 41 1 0.000355226 -0.000114152 -0.000116221 42 1 0.000175509 0.000465657 -0.000557052 43 1 0.000432360 -0.000166345 0.000245038 44 1 0.002019878 0.000423138 -0.000446325 45 1 0.000201154 -0.000075070 0.000365626 46 6 0.000058534 -0.000041946 -0.000015095 47 1 0.000106249 -0.000108369 0.000099304 48 1 -0.000049261 0.000030470 0.000069691 49 6 -0.000155051 0.000225910 -0.000094466 50 6 0.000020630 0.000162979 -0.000202636 51 1 -0.000178318 -0.000068911 0.000222829 52 1 0.000098609 -0.000121483 0.000140578 53 1 0.000019751 -0.000015460 -0.000091387 54 6 0.000081792 -0.000117184 -0.000086266 55 1 -0.000018897 -0.000015768 -0.000032696 56 6 -0.000006842 0.000041033 -0.000135351 57 1 -0.000028103 -0.000062497 -0.000060002 58 1 0.000060979 0.000005956 0.000206403 59 17 -0.000014096 0.000011825 -0.000003970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003931590 RMS 0.000784696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13219 NET REACTION COORDINATE UP TO THIS POINT = 3.31458 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.120661 0.230121 0.328311 2 6 0 -2.226243 0.211949 -0.652937 3 6 0 -2.371312 -1.047791 -0.180656 4 6 0 -3.198623 -2.043734 -0.941476 5 6 0 -4.624036 -2.192759 -0.365069 6 6 0 -5.397411 -0.893273 -0.511214 7 1 0 -2.679120 0.425573 -1.623307 8 1 0 -3.274128 -1.755746 -1.995489 9 1 0 -2.717360 -3.029291 -0.912852 10 1 0 -5.153257 -2.985912 -0.913339 11 1 0 -4.586307 -2.522007 0.677706 12 1 0 -5.514504 -0.594806 -1.556947 13 6 0 -5.447664 1.595795 -0.144557 14 1 0 -5.958553 1.605664 -1.105765 15 1 0 -6.027867 2.143224 0.606302 16 1 0 -4.502620 2.150042 -0.253551 17 6 0 -4.805931 0.092055 1.767381 18 1 0 -4.235569 0.952218 2.136691 19 1 0 -5.765444 0.119214 2.302006 20 1 0 -4.299732 -0.835066 2.024366 21 6 0 -1.725536 -1.560970 1.075532 22 1 0 -0.816529 -2.115417 0.823117 23 1 0 -1.445448 -0.770668 1.774635 24 1 0 -2.373672 -2.267492 1.601486 25 6 0 -1.403292 1.323360 -0.084375 26 1 0 -2.006891 2.236344 -0.029516 27 1 0 -1.076522 1.105952 0.933609 28 6 0 -0.161711 1.623428 -0.957928 29 1 0 0.467738 0.730936 -0.982805 30 1 0 -0.493754 1.796839 -1.989777 31 6 0 1.733746 2.746907 0.254801 32 1 0 2.213488 3.686082 0.529849 33 6 0 0.614184 2.827813 -0.479912 34 6 0 0.052239 4.161645 -0.889995 35 1 0 -0.979228 4.295213 -0.540562 36 1 0 0.644962 4.992962 -0.492680 37 1 0 0.028030 4.260586 -1.982209 38 6 0 2.448531 1.520230 0.732235 39 1 0 1.877107 0.608162 0.524827 40 7 0 -8.154903 -1.776810 0.129330 41 1 0 -8.388413 -2.406249 -0.630884 42 1 0 -8.244436 -2.305182 0.992614 43 1 0 -8.874080 -1.057616 0.144312 44 1 0 -6.490690 -1.115256 -0.168406 45 1 0 2.551159 1.580105 1.822827 46 6 0 3.847260 1.385677 0.097825 47 1 0 3.735413 1.333102 -0.989435 48 1 0 4.417094 2.300025 0.310656 49 6 0 4.628330 0.192632 0.589066 50 6 0 5.052391 0.237208 2.030146 51 1 0 4.197750 0.131739 2.704155 52 1 0 5.775932 -0.535464 2.291064 53 1 0 5.510317 1.205898 2.256365 54 6 0 4.908055 -0.811004 -0.258641 55 1 0 4.583953 -0.717318 -1.293283 56 6 0 5.650887 -2.060079 0.050049 57 1 0 5.123725 -2.938706 -0.323931 58 1 0 5.847268 -2.195884 1.111426 59 17 0 7.265562 -2.092156 -0.776641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677477 0.0704339 0.0627992 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.5157442245 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000019 0.000044 0.000063 Rot= 1.000000 0.000017 0.000003 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94984382 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11029173D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78867196D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001216913 0.001088293 0.000072247 2 6 -0.000820473 -0.000092317 -0.000007962 3 6 -0.000097486 0.000918193 -0.000009471 4 6 0.000182021 -0.000958494 -0.000858430 5 6 -0.001113751 -0.003969237 -0.001973334 6 6 0.001944960 -0.000608234 -0.000582610 7 1 0.000127016 -0.000021075 0.000165847 8 1 0.000117862 -0.000189449 0.000681381 9 1 -0.000582814 0.000789340 -0.000059879 10 1 0.001768760 0.003366509 0.001777298 11 1 -0.000152330 0.000435973 -0.000048478 12 1 0.000001941 -0.000038685 -0.000208738 13 6 0.002754158 0.001012142 0.000928871 14 1 -0.000249441 -0.000146442 -0.000768270 15 1 0.000406770 -0.000140732 -0.000461731 16 1 -0.001844355 -0.000732215 0.000423447 17 6 0.002907676 0.001808272 0.000147092 18 1 -0.000973519 -0.002305148 -0.001295866 19 1 -0.001497869 -0.000220220 0.000740756 20 1 -0.000170964 0.000166838 0.000280551 21 6 -0.000781051 0.002173771 0.000612250 22 1 0.000945033 -0.000465124 -0.000240576 23 1 0.000118213 -0.000638405 -0.000725145 24 1 -0.000536207 -0.000565192 0.000418403 25 6 0.000400281 -0.000934270 -0.000687383 26 1 -0.001397871 0.001490896 -0.000031685 27 1 0.000571532 -0.000288222 0.000910699 28 6 -0.000173116 -0.000000911 0.000058355 29 1 0.000093454 -0.000036521 -0.000084247 30 1 0.000225183 0.000054925 0.000293090 31 6 0.000035834 -0.000255124 -0.000102115 32 1 0.000076719 0.000169906 0.000056442 33 6 -0.000226483 -0.000076091 -0.000409771 34 6 0.000665427 0.002331755 0.000325070 35 1 0.000255994 0.000134146 -0.000037810 36 1 -0.001400108 -0.002195301 -0.000621679 37 1 0.000096543 -0.000371064 0.000430992 38 6 -0.000392958 -0.001196856 -0.000124817 39 1 0.000430517 0.001042439 0.000287086 40 7 -0.002090534 0.001729667 0.001574028 41 1 -0.000136671 -0.000902154 -0.000521968 42 1 0.000000244 0.000150433 -0.000901763 43 1 0.001083440 -0.001127069 0.000098755 44 1 -0.001804287 -0.000404788 0.000444408 45 1 0.000113199 -0.000090372 0.000017163 46 6 -0.000110780 0.000143279 -0.000162919 47 1 0.000074088 0.000010557 0.000082883 48 1 -0.000026171 -0.000017702 0.000032807 49 6 0.000032570 -0.000231722 0.000116004 50 6 0.001176985 0.000306252 -0.000451391 51 1 -0.001154112 -0.000300567 0.000686505 52 1 -0.000232370 0.000159593 -0.000232538 53 1 0.000135991 -0.000052223 -0.000147678 54 6 -0.000033153 0.000049155 -0.000085899 55 1 -0.000052595 0.000103333 0.000060962 56 6 0.000099397 -0.000037561 0.000148559 57 1 -0.000024951 -0.000003145 0.000050584 58 1 0.000016566 -0.000047337 -0.000099282 59 17 0.000001134 0.000024301 0.000020900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969237 RMS 0.000897069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13224 NET REACTION COORDINATE UP TO THIS POINT = 3.44683 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.117535 0.231162 0.327771 2 6 0 -2.228043 0.212515 -0.652651 3 6 0 -2.372824 -1.046387 -0.180854 4 6 0 -3.198497 -2.045793 -0.942091 5 6 0 -4.623000 -2.195363 -0.366350 6 6 0 -5.394700 -0.893990 -0.511196 7 1 0 -2.679366 0.429617 -1.620421 8 1 0 -3.274625 -1.760539 -1.996892 9 1 0 -2.719733 -3.030167 -0.909912 10 1 0 -5.151467 -2.978965 -0.914630 11 1 0 -4.586961 -2.522416 0.676911 12 1 0 -5.515433 -0.596099 -1.557177 13 6 0 -5.441931 1.597147 -0.144352 14 1 0 -5.936695 1.602310 -1.116720 15 1 0 -6.036616 2.142578 0.597185 16 1 0 -4.500765 2.156221 -0.229888 17 6 0 -4.804664 0.091601 1.767109 18 1 0 -4.240603 0.946396 2.136804 19 1 0 -5.766672 0.105384 2.300442 20 1 0 -4.291869 -0.833502 2.025060 21 6 0 -1.726918 -1.557826 1.076528 22 1 0 -0.810513 -2.105394 0.825769 23 1 0 -1.451110 -0.768939 1.775650 24 1 0 -2.370809 -2.271618 1.601261 25 6 0 -1.404749 1.324005 -0.083970 26 1 0 -2.018359 2.239593 -0.033267 27 1 0 -1.076630 1.108668 0.936358 28 6 0 -0.162723 1.623560 -0.957035 29 1 0 0.464993 0.730869 -0.982195 30 1 0 -0.491701 1.798558 -1.987642 31 6 0 1.733408 2.746449 0.254124 32 1 0 2.214420 3.684064 0.528375 33 6 0 0.613172 2.827654 -0.479884 34 6 0 0.051598 4.162597 -0.890016 35 1 0 -0.974997 4.300816 -0.535930 36 1 0 0.647792 4.983327 -0.495983 37 1 0 0.024603 4.258168 -1.982405 38 6 0 2.448714 1.519339 0.732465 39 1 0 1.876064 0.609012 0.528714 40 7 0 -8.159349 -1.777111 0.129868 41 1 0 -8.381398 -2.419820 -0.628842 42 1 0 -8.256366 -2.297495 0.995098 43 1 0 -8.876877 -1.057667 0.131862 44 1 0 -6.497564 -1.118735 -0.163109 45 1 0 2.555640 1.580085 1.823278 46 6 0 3.847107 1.385510 0.097443 47 1 0 3.737775 1.332989 -0.989546 48 1 0 4.416232 2.299651 0.312211 49 6 0 4.627950 0.192542 0.589011 50 6 0 5.053089 0.238051 2.030086 51 1 0 4.195418 0.126076 2.706182 52 1 0 5.776658 -0.534291 2.288473 53 1 0 5.511142 1.206278 2.255085 54 6 0 4.907959 -0.811114 -0.258795 55 1 0 4.583116 -0.716806 -1.293022 56 6 0 5.651176 -2.060249 0.050186 57 1 0 5.123647 -2.939416 -0.322785 58 1 0 5.848606 -2.195738 1.111652 59 17 0 7.265517 -2.092251 -0.776861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676950 0.0704369 0.0628002 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.5330811527 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000003 -0.000093 0.000070 Rot= 1.000000 -0.000008 0.000006 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94990674 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11232519D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79401927D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867054 -0.000707319 0.000063722 2 6 0.000187535 0.000520387 0.000986764 3 6 -0.000297052 -0.000855257 0.000068733 4 6 0.000102170 0.000636693 -0.000419023 5 6 -0.000039133 0.000512340 0.000262672 6 6 -0.001837478 -0.000266231 0.000683547 7 1 -0.000546408 -0.000077216 -0.001205403 8 1 0.000298487 -0.000097745 0.000774289 9 1 0.000372159 -0.000199956 -0.000120674 10 1 -0.000224374 -0.000293650 -0.000204445 11 1 -0.000051420 0.000035678 -0.000040162 12 1 0.000076310 -0.000151987 0.000092057 13 6 0.000631490 0.000021849 -0.000633706 14 1 0.000531700 0.000683556 0.000783663 15 1 0.000058349 -0.000766114 -0.000514160 16 1 -0.000205488 0.000060115 -0.000343646 17 6 0.000743507 -0.002941315 -0.000262953 18 1 0.000994254 0.001679641 0.000507640 19 1 -0.000672693 0.000222792 0.000372273 20 1 -0.000707690 0.000759879 -0.000380995 21 6 -0.000076103 -0.000164357 -0.000246018 22 1 -0.000414911 0.000043836 -0.000122947 23 1 0.000125698 0.000489965 0.000242017 24 1 0.000029025 0.000218046 -0.000162647 25 6 -0.002040214 0.002200993 0.000359780 26 1 0.001769061 -0.001991933 0.000107369 27 1 -0.000175545 0.000156442 -0.000388009 28 6 -0.000450431 0.000435450 0.000888200 29 1 0.000475798 -0.000471952 0.000048199 30 1 -0.000382296 0.000039679 -0.000787561 31 6 -0.000111281 -0.001006816 0.000002182 32 1 0.000285115 0.000822697 0.000169030 33 6 -0.000190352 -0.000085002 -0.000109567 34 6 0.000316636 -0.001876636 -0.001295656 35 1 -0.001243286 0.000128395 0.000328421 36 1 0.001015908 0.001793949 0.000731144 37 1 0.000011502 -0.000131916 0.000475463 38 6 -0.000122183 0.000012990 0.000260091 39 1 0.000131955 0.000170072 -0.000038869 40 7 -0.001171584 -0.000896121 -0.002371646 41 1 0.000273323 0.002200725 0.002261608 42 1 -0.000016713 -0.000469964 0.000620609 43 1 0.000286686 -0.000812620 -0.000368397 44 1 0.001669449 0.000470806 -0.000645415 45 1 -0.000202082 0.000056564 -0.000400024 46 6 -0.000081245 -0.000157267 0.000117367 47 1 -0.000132439 0.000083264 -0.000231975 48 1 0.000031966 0.000072048 -0.000030091 49 6 0.000245708 -0.000220487 0.000137685 50 6 -0.001331770 -0.000564994 0.000464680 51 1 0.001097225 0.000450699 -0.000862457 52 1 0.000226859 -0.000177735 -0.000026854 53 1 -0.000071498 0.000245667 0.000215084 54 6 -0.000033594 0.000063315 0.000238724 55 1 -0.000018545 -0.000011095 -0.000036173 56 6 -0.000015920 -0.000055489 0.000191049 57 1 0.000077901 0.000141819 0.000069118 58 1 -0.000083555 0.000017331 -0.000236384 59 17 0.000014452 0.000003490 -0.000037320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941315 RMS 0.000717180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13000 NET REACTION COORDINATE UP TO THIS POINT = 3.57683 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.112813 0.230985 0.327295 2 6 0 -2.230739 0.214411 -0.652320 3 6 0 -2.373629 -1.046609 -0.180373 4 6 0 -3.197974 -2.045665 -0.941844 5 6 0 -4.623178 -2.195597 -0.366898 6 6 0 -5.395663 -0.894804 -0.510654 7 1 0 -2.683357 0.425263 -1.625842 8 1 0 -3.269527 -1.758793 -1.993387 9 1 0 -2.717424 -3.029441 -0.911539 10 1 0 -5.151957 -2.973190 -0.918084 11 1 0 -4.590550 -2.524066 0.675318 12 1 0 -5.512439 -0.597520 -1.557678 13 6 0 -5.436889 1.596030 -0.145429 14 1 0 -5.907035 1.608199 -1.125220 15 1 0 -6.050259 2.133101 0.588262 16 1 0 -4.497383 2.164456 -0.204886 17 6 0 -4.801654 0.089388 1.767623 18 1 0 -4.246575 0.954698 2.143466 19 1 0 -5.773079 0.087988 2.296591 20 1 0 -4.289906 -0.830586 2.020556 21 6 0 -1.727626 -1.555995 1.077184 22 1 0 -0.808891 -2.097413 0.826476 23 1 0 -1.457114 -0.764307 1.777209 24 1 0 -2.368683 -2.273454 1.599506 25 6 0 -1.407778 1.325954 -0.084226 26 1 0 -2.010901 2.238740 -0.031124 27 1 0 -1.079754 1.109864 0.935389 28 6 0 -0.163954 1.623569 -0.956548 29 1 0 0.467329 0.729846 -0.979092 30 1 0 -0.493696 1.795922 -1.989691 31 6 0 1.733863 2.746047 0.253992 32 1 0 2.213779 3.688977 0.526674 33 6 0 0.613117 2.827136 -0.480046 34 6 0 0.051324 4.161623 -0.890195 35 1 0 -0.980354 4.297726 -0.537693 36 1 0 0.645330 4.991961 -0.494997 37 1 0 0.024322 4.254847 -1.981706 38 6 0 2.448910 1.519526 0.732609 39 1 0 1.875062 0.612765 0.529199 40 7 0 -8.162363 -1.777688 0.129833 41 1 0 -8.389371 -2.414793 -0.622365 42 1 0 -8.260527 -2.294767 0.997688 43 1 0 -8.879835 -1.060535 0.128839 44 1 0 -6.484468 -1.113654 -0.167401 45 1 0 2.555501 1.579800 1.822548 46 6 0 3.846730 1.385277 0.096999 47 1 0 3.736701 1.332992 -0.990308 48 1 0 4.415612 2.300347 0.311361 49 6 0 4.628665 0.192407 0.589106 50 6 0 5.052817 0.237475 2.029732 51 1 0 4.195306 0.126574 2.703046 52 1 0 5.777949 -0.534481 2.285832 53 1 0 5.509181 1.207006 2.256849 54 6 0 4.907813 -0.811129 -0.258400 55 1 0 4.581457 -0.716740 -1.292385 56 6 0 5.651296 -2.060174 0.050449 57 1 0 5.123399 -2.938454 -0.322096 58 1 0 5.848543 -2.196603 1.111073 59 17 0 7.265409 -2.092329 -0.776865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677464 0.0704429 0.0628061 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.7246471127 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000012 0.000152 -0.000027 Rot= 1.000000 -0.000009 0.000005 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94989604 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11128395D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78685300D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368552 -0.000098789 0.000548440 2 6 -0.001504153 -0.000640399 -0.001252827 3 6 -0.000150189 0.000834792 0.000034862 4 6 0.000429616 0.000060405 0.001224121 5 6 0.000731911 0.001689054 0.000248786 6 6 0.002456352 0.000534407 -0.001356098 7 1 0.000780675 -0.000034603 0.001466810 8 1 -0.000350648 0.000272511 -0.001119825 9 1 0.000166941 -0.000178610 0.000102026 10 1 -0.000872826 -0.001850575 -0.000868365 11 1 0.000167822 -0.000281159 0.000282940 12 1 0.000125632 -0.000024952 0.000386343 13 6 0.003107032 0.001457748 0.002013158 14 1 -0.000947166 0.000270019 -0.001492901 15 1 0.000198517 -0.001020832 -0.000778313 16 1 -0.001021951 -0.000464715 -0.000124486 17 6 -0.003242232 0.003247613 0.000497240 18 1 -0.000992129 -0.001840545 -0.000403236 19 1 0.002532904 0.000695099 -0.001194571 20 1 0.001838114 -0.002308957 0.000813560 21 6 -0.000329935 0.001028590 0.000294932 22 1 0.000213120 -0.000323025 -0.000158621 23 1 -0.000020219 -0.000273574 -0.000172840 24 1 -0.000062533 0.000084320 0.000020359 25 6 0.001128625 -0.001347720 0.000075554 26 1 -0.001426289 0.001802869 -0.000042815 27 1 0.000017319 -0.000153887 -0.000035398 28 6 0.000407061 -0.001069177 -0.000286420 29 1 -0.000887964 0.000862968 -0.000062867 30 1 0.000243420 -0.000062787 0.000504216 31 6 0.000241388 0.001529185 0.000184894 32 1 -0.000535001 -0.001511126 -0.000273285 33 6 0.000080378 0.000248148 0.000348640 34 6 -0.000277132 0.001450433 0.001127907 35 1 0.001115033 -0.000105885 -0.000356704 36 1 -0.001074048 -0.001782502 -0.000674318 37 1 0.000064620 0.000131173 -0.000216719 38 6 0.000478176 0.001196415 0.000072196 39 1 -0.000494705 -0.001252020 -0.000343484 40 7 -0.000218207 0.001908433 0.002501122 41 1 -0.000480411 -0.002429430 -0.002297381 42 1 -0.000024493 -0.000306715 -0.000079432 43 1 -0.000509511 0.000668219 0.000206054 44 1 -0.002400777 -0.000628380 0.000511894 45 1 -0.000089565 0.000162083 0.000176474 46 6 0.000288898 -0.000019646 0.000108270 47 1 -0.000062443 0.000014786 0.000020643 48 1 -0.000104806 -0.000259069 -0.000099728 49 6 -0.000272230 0.000459537 -0.000134178 50 6 -0.000072953 0.000216830 0.000003633 51 1 0.000278310 -0.000013743 0.000016913 52 1 -0.000020263 -0.000015810 0.000250049 53 1 -0.000120806 -0.000269930 -0.000038317 54 6 0.000052751 -0.000201788 -0.000146324 55 1 0.000105974 -0.000096357 0.000091832 56 6 -0.000000748 0.000240906 -0.000194616 57 1 -0.000086697 -0.000252627 -0.000155925 58 1 0.000033842 0.000056962 0.000261111 59 17 0.000000049 -0.000004173 -0.000034986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247613 RMS 0.000942178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 3.71068 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.108842 0.229399 0.326554 2 6 0 -2.231768 0.214095 -0.652644 3 6 0 -2.374460 -1.045522 -0.179932 4 6 0 -3.196950 -2.044757 -0.941012 5 6 0 -4.623707 -2.195233 -0.367541 6 6 0 -5.393545 -0.894269 -0.511939 7 1 0 -2.681829 0.425438 -1.624475 8 1 0 -3.269211 -1.756729 -1.993477 9 1 0 -2.712672 -3.028392 -0.911536 10 1 0 -5.150267 -2.983107 -0.920584 11 1 0 -4.590968 -2.524124 0.675166 12 1 0 -5.504650 -0.597407 -1.558148 13 6 0 -5.430881 1.596904 -0.145525 14 1 0 -5.883830 1.611246 -1.137309 15 1 0 -6.070990 2.118931 0.580208 16 1 0 -4.495272 2.172675 -0.177678 17 6 0 -4.803724 0.088696 1.767442 18 1 0 -4.251291 0.945946 2.146679 19 1 0 -5.765911 0.089629 2.294111 20 1 0 -4.276716 -0.834556 2.022975 21 6 0 -1.728496 -1.554066 1.077547 22 1 0 -0.805707 -2.090689 0.826558 23 1 0 -1.464684 -0.762889 1.780896 24 1 0 -2.368857 -2.276397 1.594814 25 6 0 -1.408303 1.326623 -0.083932 26 1 0 -2.014959 2.241794 -0.032778 27 1 0 -1.082699 1.110512 0.935488 28 6 0 -0.164394 1.622638 -0.955772 29 1 0 0.461674 0.729255 -0.977066 30 1 0 -0.494052 1.793461 -1.989312 31 6 0 1.733052 2.746504 0.253614 32 1 0 2.214944 3.682802 0.526295 33 6 0 0.612383 2.827405 -0.479853 34 6 0 0.050724 4.161666 -0.890059 35 1 0 -0.980056 4.299227 -0.540945 36 1 0 0.642893 4.984619 -0.492019 37 1 0 0.028771 4.253775 -1.980931 38 6 0 2.448337 1.520193 0.732058 39 1 0 1.877243 0.605599 0.526731 40 7 0 -8.165318 -1.777538 0.131272 41 1 0 -8.392426 -2.425334 -0.619537 42 1 0 -8.263545 -2.292733 0.999130 43 1 0 -8.885471 -1.062557 0.126704 44 1 0 -6.494575 -1.115245 -0.169398 45 1 0 2.551860 1.582395 1.822324 46 6 0 3.846885 1.385230 0.097084 47 1 0 3.733452 1.332664 -0.990426 48 1 0 4.417037 2.298958 0.308578 49 6 0 4.628346 0.192507 0.588890 50 6 0 5.052491 0.237346 2.029460 51 1 0 4.197092 0.132679 2.702081 52 1 0 5.776414 -0.535210 2.288942 53 1 0 5.509692 1.205840 2.256650 54 6 0 4.907865 -0.811469 -0.258503 55 1 0 4.582043 -0.717564 -1.292431 56 6 0 5.651105 -2.060235 0.050266 57 1 0 5.123724 -2.939538 -0.322782 58 1 0 5.848029 -2.196177 1.111292 59 17 0 7.265461 -2.092438 -0.776932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677886 0.0704491 0.0628118 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.8297387546 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000010 -0.000218 0.000024 Rot= 1.000000 -0.000007 0.000003 -0.000011 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94994788 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11021585D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79115086D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439372 0.000826627 -0.000099320 2 6 -0.000334442 0.000911709 0.000025014 3 6 -0.000103129 0.000279876 0.000358407 4 6 0.000344047 -0.000697653 0.000141068 5 6 -0.000325162 -0.002682706 -0.001168735 6 6 -0.001176985 -0.001039245 -0.000038851 7 1 0.000046348 0.000148632 0.000063627 8 1 -0.000216682 -0.000020036 -0.000396034 9 1 -0.000558540 0.000562762 0.000106595 10 1 0.000909109 0.002012860 0.001286536 11 1 0.000112218 -0.000078221 -0.000014353 12 1 -0.000295418 0.000328842 -0.000442233 13 6 0.000876287 0.000848824 0.001123159 14 1 0.000315314 0.000366885 0.000663038 15 1 0.001473439 -0.001342956 -0.001846473 16 1 -0.001155034 -0.000037390 -0.000132659 17 6 0.004120278 -0.005558087 -0.000475289 18 1 0.001267775 0.002165067 0.000350932 19 1 -0.002366109 -0.000299441 0.001272744 20 1 -0.002615109 0.003144291 -0.000797693 21 6 -0.000120116 0.000459758 0.000333648 22 1 -0.000377999 0.000032094 0.000155766 23 1 0.000058600 -0.000373356 -0.000241596 24 1 0.000291438 0.000188348 0.000054164 25 6 -0.001093169 0.000144333 -0.000550419 26 1 0.000009064 -0.000163286 -0.000053903 27 1 0.000255132 -0.000103924 0.000485887 28 6 -0.000931249 0.000756178 -0.000231011 29 1 0.000723790 -0.000633127 -0.000035580 30 1 0.000261518 0.000079531 0.000559227 31 6 -0.000588913 -0.001709221 -0.000575394 32 1 0.000503950 0.001530259 0.000392110 33 6 -0.000418403 -0.000428523 0.000169306 34 6 -0.000810033 -0.001389068 0.000171555 35 1 0.000085574 -0.000190295 -0.000081491 36 1 0.000801950 0.001243041 0.000339237 37 1 -0.000050478 0.000437977 -0.000710939 38 6 -0.000787738 -0.001922873 -0.000374567 39 1 0.000847963 0.001920683 0.000437622 40 7 -0.000943757 -0.001070180 -0.001959731 41 1 0.000561094 0.001160332 0.000981350 42 1 0.000069766 -0.000410843 0.001082968 43 1 -0.000340834 0.000397121 0.000047609 44 1 0.001316533 0.000258223 -0.000422807 45 1 0.000081882 -0.000131068 0.000104795 46 6 -0.000398887 -0.000163397 -0.000468581 47 1 0.000206599 -0.000089806 0.000332561 48 1 0.000117991 0.000336233 0.000141124 49 6 -0.000017472 -0.000159575 -0.000226631 50 6 0.001163573 0.000373929 -0.000571434 51 1 -0.001208363 -0.000504406 0.000948863 52 1 -0.000270080 0.000094682 -0.000011940 53 1 0.000270930 0.000116702 -0.000204193 54 6 -0.000121457 0.000133015 0.000017272 55 1 0.000013929 -0.000003201 -0.000065003 56 6 -0.000029392 -0.000275686 -0.000071554 57 1 0.000077633 0.000187813 0.000054187 58 1 0.000036261 0.000008446 0.000067463 59 17 -0.000004406 0.000022499 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005558087 RMS 0.000943813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13092 NET REACTION COORDINATE UP TO THIS POINT = 3.84160 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.105796 0.230112 0.325744 2 6 0 -2.233368 0.215714 -0.652440 3 6 0 -2.375495 -1.043873 -0.180165 4 6 0 -3.196748 -2.045113 -0.941618 5 6 0 -4.622360 -2.197599 -0.367682 6 6 0 -5.393631 -0.895347 -0.512568 7 1 0 -2.680534 0.431807 -1.620834 8 1 0 -3.273583 -1.760403 -1.997683 9 1 0 -2.714736 -3.027837 -0.908437 10 1 0 -5.151627 -2.978606 -0.916725 11 1 0 -4.587388 -2.527068 0.675449 12 1 0 -5.502947 -0.596946 -1.559227 13 6 0 -5.426307 1.597398 -0.145664 14 1 0 -5.857981 1.617492 -1.146284 15 1 0 -6.084835 2.104900 0.569920 16 1 0 -4.495912 2.182637 -0.149309 17 6 0 -4.799277 0.086310 1.767318 18 1 0 -4.252826 0.955652 2.152304 19 1 0 -5.769704 0.081403 2.289749 20 1 0 -4.286095 -0.829887 2.021513 21 6 0 -1.729614 -1.551897 1.077630 22 1 0 -0.806213 -2.085752 0.827567 23 1 0 -1.468484 -0.762159 1.781630 24 1 0 -2.367777 -2.275502 1.594140 25 6 0 -1.410632 1.327316 -0.083848 26 1 0 -2.022205 2.243600 -0.037336 27 1 0 -1.083842 1.114184 0.938026 28 6 0 -0.165798 1.623233 -0.955111 29 1 0 0.461323 0.729263 -0.977457 30 1 0 -0.491518 1.797374 -1.985892 31 6 0 1.733470 2.745293 0.253492 32 1 0 2.213776 3.687472 0.526216 33 6 0 0.611662 2.826347 -0.478756 34 6 0 0.050684 4.160335 -0.890462 35 1 0 -0.979381 4.299267 -0.543172 36 1 0 0.643065 4.988214 -0.493327 37 1 0 0.028492 4.253788 -1.982423 38 6 0 2.448447 1.518998 0.731974 39 1 0 1.876353 0.614120 0.524423 40 7 0 -8.168183 -1.778197 0.131640 41 1 0 -8.394527 -2.431253 -0.613253 42 1 0 -8.266837 -2.284991 1.008449 43 1 0 -8.890563 -1.062116 0.118286 44 1 0 -6.490864 -1.115658 -0.174298 45 1 0 2.549638 1.580929 1.822206 46 6 0 3.846527 1.384716 0.096823 47 1 0 3.734170 1.332289 -0.990077 48 1 0 4.416275 2.299855 0.308767 49 6 0 4.627683 0.192357 0.588664 50 6 0 5.052913 0.238353 2.029680 51 1 0 4.196448 0.129909 2.706286 52 1 0 5.775083 -0.534561 2.290266 53 1 0 5.512229 1.206257 2.253522 54 6 0 4.907802 -0.811622 -0.258784 55 1 0 4.583922 -0.718295 -1.293216 56 6 0 5.651160 -2.060493 0.050301 57 1 0 5.123934 -2.939626 -0.322702 58 1 0 5.848492 -2.195144 1.112005 59 17 0 7.265438 -2.092426 -0.776916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678047 0.0704546 0.0628170 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.8732487849 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000111 0.000235 0.000077 Rot= 1.000000 0.000010 0.000003 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94999175 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11019430D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78875344D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262006 -0.000498917 0.000039300 2 6 0.000548102 0.000700239 0.001661717 3 6 -0.000545515 -0.000444583 -0.000135708 4 6 -0.000539449 0.000371754 -0.001330684 5 6 0.000348526 0.000947047 0.000950123 6 6 0.000070560 -0.000418929 0.000037500 7 1 -0.001023837 -0.000017175 -0.001941492 8 1 0.000447233 -0.000274092 0.001474353 9 1 0.000309848 -0.000256399 -0.000131260 10 1 -0.000265646 -0.000898478 -0.000636426 11 1 -0.000106842 0.000218191 -0.000312757 12 1 -0.000063506 0.000026369 -0.000097420 13 6 0.002272786 0.000380086 0.000560269 14 1 0.000161149 0.000220234 0.000535908 15 1 0.000306359 -0.000318155 -0.000756615 16 1 -0.001253260 -0.000126385 -0.000268159 17 6 -0.001886839 0.006160551 -0.000156856 18 1 -0.001175196 -0.002997173 -0.001283106 19 1 0.000244561 0.000261928 -0.000059997 20 1 0.002590256 -0.003611437 0.001070859 21 6 -0.000510117 0.000422860 -0.000157084 22 1 0.000195561 -0.000287680 -0.000056830 23 1 0.000250552 0.000358814 0.000199175 24 1 -0.000102269 -0.000159255 0.000177516 25 6 -0.001441606 0.001961415 0.000712918 26 1 0.001514427 -0.001693944 0.000150964 27 1 -0.000390921 0.000194779 -0.000750073 28 6 0.000014789 -0.000124701 0.001387347 29 1 0.000146293 -0.000200364 0.000049078 30 1 -0.000621287 0.000071823 -0.001349546 31 6 0.000107721 0.001470290 0.000029661 32 1 -0.000439815 -0.001184786 -0.000264870 33 6 0.000165252 0.000063453 0.000417512 34 6 0.000710150 0.000766385 -0.000013038 35 1 -0.000569217 -0.000199650 0.000245193 36 1 -0.000273551 -0.000701635 -0.000315000 37 1 0.000086902 0.000111384 -0.000024062 38 6 0.000744851 0.002174482 0.000026042 39 1 -0.001108984 -0.002211814 -0.000255564 40 7 -0.002490907 -0.000087174 0.001150144 41 1 0.000374777 0.000201077 0.000542240 42 1 0.000105196 0.000941439 -0.001807957 43 1 0.001148524 -0.001076013 0.000303065 44 1 0.000355680 0.000067808 0.000043457 45 1 0.000295220 -0.000217499 0.000220856 46 6 0.000044230 0.000435969 0.000167131 47 1 0.000044814 -0.000089648 -0.000111965 48 1 -0.000169052 -0.000267660 0.000038973 49 6 0.000262639 -0.000449697 0.000079015 50 6 -0.000887215 -0.000294796 0.000305870 51 1 0.000506459 0.000316885 -0.000594960 52 1 0.000249034 -0.000194806 -0.000167158 53 1 0.000027686 0.000255501 0.000162827 54 6 0.000027760 0.000064545 0.000242411 55 1 -0.000132347 0.000108768 -0.000126497 56 6 0.000101941 0.000019582 0.000380751 57 1 0.000019676 0.000049950 0.000084180 58 1 -0.000070771 -0.000057126 -0.000324871 59 17 0.000006629 0.000016363 -0.000016399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006160551 RMS 0.000936605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13094 NET REACTION COORDINATE UP TO THIS POINT = 3.97254 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.102362 0.229892 0.324712 2 6 0 -2.235896 0.218463 -0.652202 3 6 0 -2.376311 -1.043869 -0.180100 4 6 0 -3.196952 -2.046225 -0.942007 5 6 0 -4.621664 -2.198009 -0.367576 6 6 0 -5.392635 -0.896256 -0.513608 7 1 0 -2.687832 0.427927 -1.627457 8 1 0 -3.270789 -1.762619 -1.995610 9 1 0 -2.714305 -3.028902 -0.906895 10 1 0 -5.151282 -2.979587 -0.917074 11 1 0 -4.586223 -2.527694 0.675252 12 1 0 -5.502041 -0.597605 -1.561031 13 6 0 -5.421413 1.596994 -0.145085 14 1 0 -5.829308 1.625662 -1.153592 15 1 0 -6.099511 2.091478 0.559109 16 1 0 -4.497466 2.195825 -0.121081 17 6 0 -4.801491 0.087665 1.766959 18 1 0 -4.254486 0.941813 2.146667 19 1 0 -5.771939 0.072178 2.291243 20 1 0 -4.270254 -0.834015 2.023419 21 6 0 -1.730210 -1.550535 1.078119 22 1 0 -0.804972 -2.081658 0.829143 23 1 0 -1.470809 -0.759116 1.781553 24 1 0 -2.365466 -2.276518 1.596135 25 6 0 -1.412905 1.328844 -0.084077 26 1 0 -2.011320 2.242262 -0.033661 27 1 0 -1.090337 1.113043 0.935605 28 6 0 -0.166469 1.622670 -0.954257 29 1 0 0.464299 0.728130 -0.974565 30 1 0 -0.494590 1.794735 -1.988067 31 6 0 1.732509 2.745597 0.253108 32 1 0 2.213615 3.684153 0.525734 33 6 0 0.611242 2.826845 -0.478626 34 6 0 0.050745 4.160828 -0.890918 35 1 0 -0.980385 4.296574 -0.539747 36 1 0 0.645167 4.986918 -0.497495 37 1 0 0.024657 4.255625 -1.983526 38 6 0 2.448109 1.519504 0.731849 39 1 0 1.875882 0.605232 0.528670 40 7 0 -8.170992 -1.778384 0.132544 41 1 0 -8.393411 -2.435830 -0.609647 42 1 0 -8.272736 -2.279886 1.009828 43 1 0 -8.891555 -1.063188 0.113978 44 1 0 -6.481364 -1.115247 -0.175509 45 1 0 2.554732 1.579749 1.822288 46 6 0 3.846583 1.384916 0.096814 47 1 0 3.737320 1.331356 -0.990302 48 1 0 4.415367 2.298991 0.311212 49 6 0 4.627974 0.191950 0.588755 50 6 0 5.052981 0.237986 2.029646 51 1 0 4.196604 0.128464 2.706255 52 1 0 5.776313 -0.534852 2.288248 53 1 0 5.512498 1.207106 2.252327 54 6 0 4.907885 -0.811688 -0.258694 55 1 0 4.583389 -0.718369 -1.293346 56 6 0 5.651541 -2.060550 0.050500 57 1 0 5.123927 -2.938890 -0.322115 58 1 0 5.848689 -2.196094 1.111365 59 17 0 7.265511 -2.092521 -0.777099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3677630 0.0704568 0.0628177 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1873.9284593527 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000193 -0.000241 0.000042 Rot= 1.000000 -0.000016 0.000000 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.94997502 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10997655D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78465345D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001385056 -0.000658372 -0.000534415 2 6 -0.002271778 -0.001071304 -0.001966322 3 6 -0.000532008 0.000965777 -0.000493834 4 6 0.000479313 0.000189932 0.000600318 5 6 0.000141914 0.000246110 0.000237949 6 6 0.001833100 0.000439814 -0.000859812 7 1 0.001090303 -0.000148840 0.002085560 8 1 0.000091352 0.000142398 -0.000261787 9 1 0.000245297 -0.000083859 -0.000115597 10 1 -0.000060337 -0.000540708 -0.000325863 11 1 -0.000193703 0.000287609 -0.000217627 12 1 0.000162891 -0.000170583 0.000441922 13 6 0.004469297 0.001666194 0.000564002 14 1 -0.000424328 -0.000150167 -0.000433551 15 1 -0.000483582 0.000124056 -0.000054943 16 1 -0.002218359 -0.001181105 -0.000152606 17 6 -0.000293204 -0.009068981 -0.000104103 18 1 0.002197802 0.004901502 0.002048064 19 1 0.001165560 0.000427757 -0.000457019 20 1 -0.002825197 0.003448010 -0.001304776 21 6 -0.000441198 0.000545807 0.000201316 22 1 0.000228295 -0.000297736 -0.000149816 23 1 0.000169023 0.000112896 0.000095444 24 1 -0.000035422 0.000149454 -0.000138024 25 6 0.001603956 -0.001871028 -0.000570881 26 1 -0.002348789 0.002822193 -0.000118194 27 1 0.000624647 -0.000337144 0.000899848 28 6 0.000660730 -0.001009449 -0.000274340 29 1 -0.001060852 0.001060909 -0.000054072 30 1 0.000283589 -0.000147814 0.000555519 31 6 0.000126911 -0.000704007 0.000285457 32 1 0.000248796 0.000513211 0.000090989 33 6 -0.000587779 -0.000248680 -0.000559557 34 6 -0.000908849 -0.000069332 -0.000466082 35 1 0.000601258 0.000189260 -0.000145423 36 1 -0.000037893 0.000168845 0.000297248 37 1 0.000085017 -0.000245733 0.000506796 38 6 -0.000752754 -0.002004009 -0.000170037 39 1 0.000919083 0.001834247 0.000245862 40 7 -0.001319830 -0.000546282 0.000070396 41 1 0.000226680 0.000401110 0.000533430 42 1 0.000007075 0.000105319 -0.000402383 43 1 0.000016837 -0.000086019 0.000050840 44 1 -0.002007075 -0.000342751 0.000647783 45 1 -0.000133132 0.000157012 -0.000131842 46 6 -0.000102407 -0.000347538 0.000035800 47 1 -0.000139486 0.000147960 -0.000114601 48 1 0.000175470 0.000222079 -0.000040785 49 6 -0.000169678 0.000060514 0.000192284 50 6 -0.000415618 0.000021871 0.000245688 51 1 0.000617647 0.000357684 -0.000563655 52 1 0.000119560 -0.000023862 -0.000016413 53 1 -0.000250942 -0.000312639 0.000214322 54 6 0.000072279 -0.000134222 -0.000060360 55 1 -0.000009237 0.000057688 0.000116279 56 6 0.000052944 0.000328551 -0.000055599 57 1 -0.000118153 -0.000291932 -0.000115634 58 1 0.000043615 -0.000006716 0.000175098 59 17 -0.000003704 0.000005044 -0.000008266 ------------------------------------------------------------------- Cartesian Forces: Max 0.009068981 RMS 0.001170640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13313 NET REACTION COORDINATE UP TO THIS POINT = 4.10567 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.098934 0.228663 0.324149 2 6 0 -2.237469 0.217119 -0.652760 3 6 0 -2.377828 -1.043510 -0.179985 4 6 0 -3.196397 -2.045795 -0.941214 5 6 0 -4.622060 -2.197455 -0.368273 6 6 0 -5.391533 -0.895489 -0.513762 7 1 0 -2.687598 0.427800 -1.625412 8 1 0 -3.265700 -1.759578 -1.992192 9 1 0 -2.711456 -3.027731 -0.909276 10 1 0 -5.147932 -2.981826 -0.922027 11 1 0 -4.591720 -2.526524 0.673100 12 1 0 -5.500074 -0.597794 -1.560570 13 6 0 -5.415965 1.598536 -0.144791 14 1 0 -5.804113 1.626579 -1.165049 15 1 0 -6.122339 2.082658 0.545575 16 1 0 -4.500578 2.201687 -0.093905 17 6 0 -4.799716 0.082742 1.766433 18 1 0 -4.257413 0.955957 2.154296 19 1 0 -5.766728 0.071584 2.286870 20 1 0 -4.279539 -0.832663 2.019501 21 6 0 -1.730523 -1.548791 1.078886 22 1 0 -0.803668 -2.078204 0.830615 23 1 0 -1.473338 -0.755318 1.782449 24 1 0 -2.364754 -2.275983 1.596229 25 6 0 -1.413375 1.330098 -0.083967 26 1 0 -2.023575 2.247456 -0.038276 27 1 0 -1.089821 1.116596 0.938036 28 6 0 -0.166900 1.622466 -0.953758 29 1 0 0.455934 0.727928 -0.971843 30 1 0 -0.495847 1.790638 -1.989387 31 6 0 1.732491 2.745297 0.252980 32 1 0 2.214824 3.683137 0.524584 33 6 0 0.610993 2.826334 -0.479456 34 6 0 0.049734 4.160735 -0.891301 35 1 0 -0.980264 4.295599 -0.537360 36 1 0 0.644864 4.986004 -0.498178 37 1 0 0.022947 4.256782 -1.983056 38 6 0 2.448215 1.518723 0.732015 39 1 0 1.875502 0.606982 0.531717 40 7 0 -8.173049 -1.778334 0.133510 41 1 0 -8.390194 -2.433012 -0.610369 42 1 0 -8.279289 -2.281598 1.006723 43 1 0 -8.893931 -1.065177 0.114226 44 1 0 -6.490952 -1.116944 -0.170996 45 1 0 2.558043 1.580591 1.822493 46 6 0 3.846423 1.384791 0.096503 47 1 0 3.737505 1.331710 -0.990754 48 1 0 4.415086 2.299081 0.311438 49 6 0 4.628274 0.191967 0.588731 50 6 0 5.052821 0.237983 2.029227 51 1 0 4.196393 0.133329 2.702116 52 1 0 5.776598 -0.535144 2.287257 53 1 0 5.511500 1.206317 2.254797 54 6 0 4.907649 -0.811652 -0.258568 55 1 0 4.580871 -0.717496 -1.292450 56 6 0 5.651379 -2.060307 0.050660 57 1 0 5.123962 -2.940294 -0.321478 58 1 0 5.849118 -2.196281 1.111415 59 17 0 7.265358 -2.092516 -0.777051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678238 0.0704638 0.0628243 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.0291556991 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000194 0.000154 0.000023 Rot= 1.000000 0.000002 0.000008 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95005413 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10825616D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79083421D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693105 0.000332994 -0.000110260 2 6 -0.000358970 0.000963205 -0.000056855 3 6 0.000235794 0.000005909 0.000741006 4 6 0.000686043 -0.000234016 0.001512523 5 6 -0.000445451 -0.001063914 -0.001640203 6 6 -0.001846740 -0.000881425 -0.000094765 7 1 0.000320862 0.000098898 0.000454106 8 1 -0.000575876 0.000305907 -0.001673568 9 1 -0.000053923 -0.000030517 0.000195245 10 1 0.000214395 0.000736661 0.000567695 11 1 0.000270101 -0.000307973 0.000753148 12 1 -0.000166858 0.000050351 -0.000039219 13 6 0.000174541 0.000330933 -0.000257378 14 1 0.000654033 0.000106997 0.001842174 15 1 0.001523873 -0.001088423 -0.001473134 16 1 -0.000648223 0.000323025 -0.000217472 17 6 0.002037352 0.006107700 0.000203313 18 1 -0.001653216 -0.004216184 -0.001572306 19 1 -0.001889821 0.000092718 0.000830174 20 1 0.001752229 -0.002197749 0.000865348 21 6 -0.000304949 0.001068739 0.000356665 22 1 0.000006586 -0.000130590 -0.000128168 23 1 0.000008270 -0.000480114 -0.000297657 24 1 -0.000042014 0.000147923 -0.000036751 25 6 -0.002553423 0.001555978 -0.000027828 26 1 0.001482293 -0.001893508 0.000013480 27 1 -0.000149897 0.000085546 -0.000311171 28 6 -0.001991529 0.000930249 -0.001073506 29 1 0.001197920 -0.001104339 -0.000020473 30 1 0.000633892 0.000071279 0.001334346 31 6 -0.000239609 -0.001082913 -0.000057326 32 1 0.000213753 0.000746188 0.000149788 33 6 0.000027715 0.000023118 -0.000352557 34 6 -0.000600407 -0.000500516 0.000034402 35 1 0.000446536 0.000266839 -0.000230955 36 1 0.000068667 0.000356488 0.000422398 37 1 -0.000040978 -0.000313187 0.000078654 38 6 -0.000093554 -0.000348289 0.000383703 39 1 0.000302425 0.000519957 -0.000121904 40 7 -0.000065384 0.000560532 -0.000418818 41 1 -0.000050566 -0.000483381 -0.000671847 42 1 0.000123299 -0.000841065 0.001363533 43 1 -0.000603021 0.000814227 -0.000144966 44 1 0.001792780 0.000541561 -0.000563993 45 1 -0.000372710 0.000175141 -0.000372082 46 6 0.000010779 -0.000420663 -0.000025500 47 1 -0.000135229 0.000108876 -0.000059920 48 1 0.000067780 0.000111383 -0.000078533 49 6 -0.000188683 0.000451910 0.000013788 50 6 0.000807963 0.000166854 -0.000522449 51 1 -0.000585084 -0.000377412 0.000662007 52 1 -0.000296731 0.000101368 0.000184399 53 1 0.000118143 0.000018847 -0.000118621 54 6 -0.000046992 -0.000220301 -0.000157141 55 1 0.000131988 -0.000115489 0.000087832 56 6 -0.000157402 -0.000397235 -0.000309454 57 1 0.000145248 0.000340846 0.000061558 58 1 -0.000001079 0.000089667 0.000158796 59 17 0.000009957 0.000020388 -0.000033302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006107700 RMS 0.000919590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13061 NET REACTION COORDINATE UP TO THIS POINT = 4.23628 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.094714 0.227912 0.322659 2 6 0 -2.239072 0.219064 -0.651879 3 6 0 -2.378306 -1.041905 -0.179538 4 6 0 -3.195156 -2.045168 -0.940873 5 6 0 -4.622109 -2.199534 -0.369302 6 6 0 -5.392632 -0.896985 -0.514561 7 1 0 -2.685201 0.435031 -1.620212 8 1 0 -3.269662 -1.761120 -1.996426 9 1 0 -2.706791 -3.027447 -0.906585 10 1 0 -5.148001 -2.983020 -0.922065 11 1 0 -4.590003 -2.527017 0.674803 12 1 0 -5.499156 -0.598171 -1.561051 13 6 0 -5.411465 1.597239 -0.145516 14 1 0 -5.776706 1.632399 -1.170656 15 1 0 -6.137578 2.067711 0.531687 16 1 0 -4.504053 2.214424 -0.066785 17 6 0 -4.799548 0.085038 1.767270 18 1 0 -4.256335 0.943331 2.154824 19 1 0 -5.771942 0.070574 2.285456 20 1 0 -4.273299 -0.834621 2.023135 21 6 0 -1.731539 -1.546834 1.078930 22 1 0 -0.804634 -2.076013 0.829964 23 1 0 -1.472846 -0.755263 1.781236 24 1 0 -2.365425 -2.272457 1.596575 25 6 0 -1.416224 1.330352 -0.083808 26 1 0 -2.021003 2.246277 -0.039306 27 1 0 -1.090969 1.117911 0.938491 28 6 0 -0.168923 1.621678 -0.953743 29 1 0 0.458252 0.726343 -0.972662 30 1 0 -0.491586 1.794944 -1.984867 31 6 0 1.733199 2.744921 0.253217 32 1 0 2.213849 3.688897 0.523359 33 6 0 0.609964 2.825089 -0.478809 34 6 0 0.049345 4.159391 -0.890708 35 1 0 -0.978644 4.300094 -0.543547 36 1 0 0.641104 4.986297 -0.492401 37 1 0 0.029142 4.252019 -1.982270 38 6 0 2.448571 1.518814 0.731965 39 1 0 1.875330 0.616067 0.525827 40 7 0 -8.175564 -1.778198 0.134257 41 1 0 -8.386536 -2.434536 -0.610675 42 1 0 -8.281879 -2.281218 1.009431 43 1 0 -8.899421 -1.066042 0.110519 44 1 0 -6.481516 -1.113373 -0.172323 45 1 0 2.551346 1.580351 1.821659 46 6 0 3.846098 1.384184 0.096164 47 1 0 3.733272 1.331901 -0.991102 48 1 0 4.415366 2.300347 0.307889 49 6 0 4.628115 0.192002 0.588572 50 6 0 5.053039 0.238447 2.029083 51 1 0 4.195698 0.133935 2.702490 52 1 0 5.774965 -0.535017 2.289375 53 1 0 5.511964 1.206464 2.255014 54 6 0 4.907931 -0.812114 -0.258644 55 1 0 4.581666 -0.717979 -1.292339 56 6 0 5.651536 -2.060725 0.050412 57 1 0 5.124012 -2.939477 -0.321705 58 1 0 5.849289 -2.195316 1.111912 59 17 0 7.265510 -2.092614 -0.777224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678879 0.0704675 0.0628290 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.1829317897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000102 0.000110 0.000032 Rot= 1.000000 -0.000014 0.000005 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95013099 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10626207D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78376997D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345551 0.000734300 0.000518829 2 6 0.000299700 0.000674740 0.002028144 3 6 -0.000478107 -0.000033939 0.000171804 4 6 0.000134098 -0.000963396 -0.000980975 5 6 0.000371331 -0.000337350 0.000291563 6 6 0.001592822 -0.000374744 -0.000583356 7 1 -0.001162415 -0.000101367 -0.002236086 8 1 0.000231023 -0.000209579 0.000963380 9 1 -0.000722696 0.000996176 -0.000060998 10 1 0.000088694 0.000170191 0.000270832 11 1 -0.000034907 -0.000029861 -0.000632544 12 1 -0.000149311 -0.000008654 -0.000159203 13 6 0.002967870 0.001734587 0.000899832 14 1 -0.000074019 -0.000142845 -0.000087441 15 1 0.000835200 -0.000705808 -0.000775942 16 1 -0.002035634 -0.000940283 -0.000293387 17 6 -0.000254779 -0.004519182 -0.000578113 18 1 0.001191226 0.002391574 0.000721812 19 1 0.000417189 0.000104483 -0.000134002 20 1 -0.001293513 0.001302611 -0.000379885 21 6 0.000158774 0.000642497 -0.000453841 22 1 -0.000084367 -0.000264437 -0.000110516 23 1 0.000203816 0.000522135 0.000426804 24 1 -0.000387170 -0.000409736 0.000205111 25 6 0.000216641 0.000278968 0.000772122 26 1 -0.000111970 0.000136617 0.000105292 27 1 -0.000294820 0.000129127 -0.000636663 28 6 0.000946189 -0.000503744 0.001882323 29 1 -0.000338698 0.000340363 0.000005971 30 1 -0.000811457 0.000033469 -0.001776833 31 6 -0.000481609 0.002003027 -0.000417188 32 1 -0.000712306 -0.001854100 -0.000368775 33 6 0.000813152 -0.000022847 0.001192312 34 6 0.001619770 0.000266117 -0.000082696 35 1 -0.001707459 -0.000241614 0.000437311 36 1 0.000116525 -0.000397233 -0.000302458 37 1 -0.000044290 0.000280521 -0.000310727 38 6 0.001022412 0.002987806 0.000003018 39 1 -0.001468044 -0.003085930 -0.000490033 40 7 -0.001066472 0.000601138 0.000301467 41 1 -0.000118730 -0.000226189 -0.000113726 42 1 -0.000033580 -0.000126456 -0.000001488 43 1 0.000259589 -0.000337455 0.000036348 44 1 -0.001295219 -0.000314078 0.000233222 45 1 0.000223452 -0.000064906 0.000488819 46 6 0.000281130 0.000595989 0.000014245 47 1 0.000111110 -0.000140200 0.000150646 48 1 -0.000278498 -0.000607755 -0.000041415 49 6 0.000173366 -0.000018927 -0.000234682 50 6 -0.000095092 0.000202513 -0.000062500 51 1 -0.000161332 -0.000193711 0.000241939 52 1 -0.000000200 -0.000107783 0.000038201 53 1 0.000128597 0.000071326 -0.000157156 54 6 -0.000135806 0.000195210 0.000174284 55 1 0.000018799 -0.000077153 -0.000122784 56 6 0.000200337 0.000222046 0.000343562 57 1 -0.000075262 -0.000222829 -0.000066606 58 1 -0.000061884 -0.000024471 -0.000232111 59 17 0.000001282 -0.000008968 -0.000035063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004519182 RMS 0.000857344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13024 NET REACTION COORDINATE UP TO THIS POINT = 4.36652 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.091433 0.228097 0.322522 2 6 0 -2.241429 0.221500 -0.651276 3 6 0 -2.379205 -1.041265 -0.179133 4 6 0 -3.195061 -2.046259 -0.941303 5 6 0 -4.621082 -2.200066 -0.369259 6 6 0 -5.390637 -0.897674 -0.514538 7 1 0 -2.691629 0.429996 -1.627273 8 1 0 -3.270058 -1.763888 -1.996893 9 1 0 -2.713611 -3.025816 -0.905612 10 1 0 -5.148675 -2.979134 -0.920346 11 1 0 -4.588744 -2.530304 0.672707 12 1 0 -5.499673 -0.600081 -1.561861 13 6 0 -5.406011 1.598306 -0.145650 14 1 0 -5.747437 1.636550 -1.180268 15 1 0 -6.150708 2.054445 0.518043 16 1 0 -4.509242 2.220550 -0.039141 17 6 0 -4.798183 0.081807 1.766898 18 1 0 -4.256061 0.946800 2.158693 19 1 0 -5.772506 0.069163 2.281235 20 1 0 -4.281086 -0.834555 2.023457 21 6 0 -1.732105 -1.545116 1.079156 22 1 0 -0.805849 -2.073667 0.829183 23 1 0 -1.474566 -0.751762 1.781986 24 1 0 -2.365639 -2.273021 1.597057 25 6 0 -1.417360 1.331776 -0.083641 26 1 0 -2.019716 2.247250 -0.036804 27 1 0 -1.096550 1.116243 0.936083 28 6 0 -0.168711 1.621908 -0.952429 29 1 0 0.458698 0.726415 -0.969967 30 1 0 -0.494524 1.792134 -1.987464 31 6 0 1.730902 2.744663 0.251949 32 1 0 2.214941 3.677440 0.523132 33 6 0 0.610239 2.826360 -0.478279 34 6 0 0.049945 4.160175 -0.890917 35 1 0 -0.987089 4.294666 -0.550679 36 1 0 0.637325 4.986141 -0.486907 37 1 0 0.035428 4.251483 -1.982600 38 6 0 2.447227 1.519534 0.731007 39 1 0 1.878894 0.596616 0.524952 40 7 0 -8.177579 -1.778302 0.134739 41 1 0 -8.385565 -2.441393 -0.607239 42 1 0 -8.284179 -2.277054 1.014193 43 1 0 -8.903409 -1.066628 0.104412 44 1 0 -6.486337 -1.114751 -0.172520 45 1 0 2.549811 1.582546 1.821795 46 6 0 3.846432 1.384695 0.096302 47 1 0 3.732141 1.331259 -0.990925 48 1 0 4.417427 2.296403 0.306509 49 6 0 4.627407 0.192182 0.588388 50 6 0 5.052776 0.238650 2.029138 51 1 0 4.196290 0.131891 2.705956 52 1 0 5.773859 -0.535343 2.290169 53 1 0 5.513872 1.206197 2.251983 54 6 0 4.907698 -0.812205 -0.258672 55 1 0 4.583941 -0.719552 -1.293409 56 6 0 5.651610 -2.060767 0.050600 57 1 0 5.124511 -2.940377 -0.321906 58 1 0 5.848851 -2.195474 1.111720 59 17 0 7.265467 -2.092827 -0.777256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3678484 0.0704773 0.0628353 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.2231434391 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000149 -0.000290 -0.000023 Rot= 1.000000 0.000005 0.000005 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95011417 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11205927D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79144516D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001393783 -0.000346264 -0.000421641 2 6 -0.001965545 -0.000674126 -0.002075309 3 6 -0.000479463 0.000753399 -0.000500208 4 6 -0.001209592 0.002045836 -0.000605960 5 6 0.000479561 0.001281173 0.000545953 6 6 -0.001219011 0.000126044 0.000116592 7 1 0.001014601 -0.000126991 0.002005740 8 1 0.000306703 0.000002968 0.000790856 9 1 0.001386524 -0.001876884 0.000073754 10 1 -0.000624272 -0.001518893 -0.000960145 11 1 0.000007843 0.000023809 0.000239665 12 1 0.000165123 -0.000056796 0.000281371 13 6 0.002253478 -0.000279705 -0.000400844 14 1 0.000011607 -0.000064467 0.000954898 15 1 -0.000253576 0.000006547 -0.000248282 16 1 -0.000348034 0.000301420 -0.000319952 17 6 -0.001297611 0.003149297 -0.000089711 18 1 -0.000497008 -0.001306389 -0.000592967 19 1 0.000212536 0.000221269 0.000010903 20 1 0.001461824 -0.002412897 0.000595982 21 6 -0.000514808 0.000667412 0.000512935 22 1 0.000356841 -0.000350742 -0.000056380 23 1 0.000063310 -0.000285321 -0.000103795 24 1 0.000101028 0.000294850 -0.000136812 25 6 -0.000139539 -0.000069705 -0.000976822 26 1 -0.000666184 0.000946677 -0.000078241 27 1 0.000624098 -0.000174085 0.001237039 28 6 -0.000076498 -0.000230218 -0.000415706 29 1 -0.000474547 0.000546221 0.000014443 30 1 0.000238279 -0.000105681 0.000652048 31 6 0.000335752 -0.003347347 0.000089979 32 1 0.001101685 0.003111457 0.000711275 33 6 -0.002077636 -0.000492317 -0.000655282 34 6 -0.002009528 -0.000392907 0.000582988 35 1 0.001771048 -0.000279446 -0.000473604 36 1 0.000119714 0.000240929 -0.000182320 37 1 0.000060007 0.000593606 -0.000318166 38 6 -0.001919681 -0.005161287 -0.000713930 39 1 0.002218964 0.005087546 0.001150641 40 7 -0.001812781 -0.000222099 0.000335513 41 1 0.000078321 0.000730658 0.000877914 42 1 0.000003135 0.000663154 -0.001188042 43 1 0.000984222 -0.001183908 0.000131559 44 1 0.001092982 0.000166322 -0.000203804 45 1 0.000091164 -0.000232005 -0.000212582 46 6 -0.001009019 -0.000744869 -0.000581015 47 1 0.000243412 -0.000089705 0.000220016 48 1 0.000460270 0.001224121 0.000354134 49 6 0.000129795 -0.000605224 -0.000077150 50 6 -0.000715585 -0.000248659 0.000406947 51 1 0.000500450 0.000344245 -0.000584725 52 1 0.000189421 -0.000105971 -0.000181616 53 1 -0.000043566 0.000127926 0.000176726 54 6 -0.000017693 0.000127863 0.000123205 55 1 -0.000116910 0.000133988 0.000007595 56 6 -0.000063569 -0.000073414 0.000010836 57 1 0.000034294 0.000153358 0.000079127 58 1 0.000047922 -0.000054534 0.000062737 59 17 0.000011961 0.000040759 0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161287 RMS 0.001030952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13405 NET REACTION COORDINATE UP TO THIS POINT = 4.50057 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.086630 0.227688 0.321897 2 6 0 -2.243515 0.221274 -0.651992 3 6 0 -2.381021 -1.040362 -0.178907 4 6 0 -3.195759 -2.045775 -0.941174 5 6 0 -4.621125 -2.200096 -0.369639 6 6 0 -5.391002 -0.897767 -0.515114 7 1 0 -2.691714 0.428898 -1.627086 8 1 0 -3.265699 -1.762502 -1.993709 9 1 0 -2.705905 -3.028025 -0.903539 10 1 0 -5.147569 -2.987069 -0.921523 11 1 0 -4.588200 -2.531194 0.672225 12 1 0 -5.496446 -0.600210 -1.562425 13 6 0 -5.399831 1.598180 -0.145781 14 1 0 -5.721505 1.639359 -1.186462 15 1 0 -6.168371 2.041559 0.503293 16 1 0 -4.512852 2.233667 -0.014611 17 6 0 -4.799271 0.081035 1.766529 18 1 0 -4.254944 0.940502 2.157241 19 1 0 -5.770829 0.071561 2.280551 20 1 0 -4.279002 -0.839431 2.025671 21 6 0 -1.732683 -1.543166 1.079673 22 1 0 -0.805706 -2.071657 0.829044 23 1 0 -1.475283 -0.750658 1.782475 24 1 0 -2.366019 -2.271396 1.597113 25 6 0 -1.419217 1.333765 -0.083745 26 1 0 -2.026450 2.250950 -0.040355 27 1 0 -1.097234 1.121525 0.939330 28 6 0 -0.169949 1.621980 -0.951904 29 1 0 0.452053 0.726082 -0.966958 30 1 0 -0.496470 1.788436 -1.988638 31 6 0 1.732382 2.743582 0.252495 32 1 0 2.212581 3.688724 0.523405 33 6 0 0.608915 2.824698 -0.478235 34 6 0 0.048859 4.159271 -0.891360 35 1 0 -0.986826 4.291980 -0.552091 36 1 0 0.636594 4.984456 -0.487424 37 1 0 0.036216 4.256872 -1.982632 38 6 0 2.448074 1.517243 0.731423 39 1 0 1.875520 0.614508 0.526334 40 7 0 -8.180018 -1.778301 0.135460 41 1 0 -8.389653 -2.442430 -0.603767 42 1 0 -8.288776 -2.274754 1.014157 43 1 0 -8.902894 -1.067714 0.105079 44 1 0 -6.479765 -1.115177 -0.174676 45 1 0 2.551867 1.578537 1.821616 46 6 0 3.845920 1.383930 0.095920 47 1 0 3.735634 1.330185 -0.990913 48 1 0 4.414556 2.301305 0.308966 49 6 0 4.628123 0.191733 0.588349 50 6 0 5.052890 0.238381 2.029075 51 1 0 4.197749 0.133994 2.705761 52 1 0 5.774305 -0.536059 2.289201 53 1 0 5.515142 1.206293 2.250416 54 6 0 4.907731 -0.811989 -0.258707 55 1 0 4.583963 -0.719314 -1.293523 56 6 0 5.651802 -2.060503 0.050718 57 1 0 5.124726 -2.939976 -0.321569 58 1 0 5.849184 -2.195918 1.111504 59 17 0 7.265615 -2.092436 -0.777374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679360 0.0704789 0.0628392 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.3241423480 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000046 0.000131 0.000055 Rot= 1.000000 0.000006 0.000003 -0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95023640 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11543646D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78497559D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001157943 -0.000047154 -0.000560069 2 6 -0.000807701 0.000953618 -0.000637912 3 6 -0.000345091 -0.000038699 0.000345344 4 6 0.001586157 -0.001504115 0.001390690 5 6 -0.000608203 -0.002023886 -0.001071666 6 6 0.000671469 -0.000139701 -0.000580423 7 1 0.000543733 0.000161722 0.001007036 8 1 -0.000227088 0.000186389 -0.001127091 9 1 -0.000863320 0.001435661 -0.000153792 10 1 0.000676407 0.001461094 0.000684740 11 1 -0.000033315 0.000230117 0.000180997 12 1 0.000061113 0.000024316 0.000107500 13 6 0.002358715 0.001313621 0.000177567 14 1 0.000142490 -0.000077334 0.000810910 15 1 0.000844391 -0.000554860 -0.000833229 16 1 -0.001655779 -0.000779295 -0.000402325 17 6 0.001651278 -0.001673377 -0.000049011 18 1 0.000606246 0.000772676 0.000273947 19 1 -0.001210658 -0.000028983 0.000532870 20 1 -0.000721544 0.000555636 -0.000312547 21 6 -0.000470831 0.000196571 -0.000039461 22 1 -0.000061700 -0.000133660 0.000013196 23 1 0.000128126 0.000099372 0.000097348 24 1 0.000131250 0.000201251 -0.000073053 25 6 -0.001762552 0.000935638 0.000179819 26 1 0.000892296 -0.001044731 -0.000053965 27 1 -0.000225097 0.000055162 -0.000493931 28 6 -0.001899954 0.000320077 -0.001171242 29 1 0.000887171 -0.000858534 -0.000027780 30 1 0.000628840 0.000089895 0.001363370 31 6 0.000127563 0.002532613 0.000258869 32 1 -0.000868074 -0.002478747 -0.000514287 33 6 0.000564493 0.000220934 0.000191524 34 6 -0.000911170 -0.000622371 0.000304082 35 1 0.000773271 0.000042469 -0.000153800 36 1 0.000145270 0.000426098 0.000294031 37 1 -0.000006001 -0.000047273 -0.000328886 38 6 0.001278748 0.003522686 0.000310913 39 1 -0.001654731 -0.003370507 -0.000668831 40 7 -0.000216143 -0.001002710 0.000174850 41 1 -0.000043017 0.000304593 0.000128198 42 1 0.000064380 -0.000018538 0.000059169 43 1 -0.000750029 0.000627088 -0.000148461 44 1 -0.000766762 -0.000058269 0.000300847 45 1 0.000126880 0.000008512 0.000116785 46 6 0.000703203 0.000819534 0.000490667 47 1 -0.000113262 0.000063813 -0.000220593 48 1 -0.000551654 -0.001124686 -0.000219806 49 6 -0.000301610 0.000264583 0.000216086 50 6 0.000411114 0.000063596 -0.000074821 51 1 -0.000134877 0.000132556 -0.000100157 52 1 -0.000013005 0.000063512 -0.000067376 53 1 -0.000111529 -0.000172502 0.000157857 54 6 0.000264742 -0.000430623 -0.000177386 55 1 -0.000081024 0.000118459 0.000062589 56 6 -0.000040972 -0.000066920 -0.000185597 57 1 -0.000015078 0.000040233 -0.000011210 58 1 0.000065528 0.000016633 0.000211072 59 17 -0.000021044 0.000036750 0.000015835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522686 RMS 0.000808142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13032 NET REACTION COORDINATE UP TO THIS POINT = 4.63089 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.081757 0.226757 0.320521 2 6 0 -2.246426 0.223393 -0.651259 3 6 0 -2.381813 -1.039642 -0.178931 4 6 0 -3.193961 -2.045602 -0.940692 5 6 0 -4.621039 -2.201769 -0.370763 6 6 0 -5.390013 -0.898216 -0.515978 7 1 0 -2.690453 0.439606 -1.618708 8 1 0 -3.265332 -1.761082 -1.994643 9 1 0 -2.706242 -3.024930 -0.906231 10 1 0 -5.146394 -2.982501 -0.923938 11 1 0 -4.590517 -2.530468 0.671966 12 1 0 -5.491432 -0.599499 -1.562724 13 6 0 -5.392956 1.598235 -0.146523 14 1 0 -5.693328 1.643276 -1.193129 15 1 0 -6.182558 2.027752 0.487614 16 1 0 -4.517464 2.239876 0.009641 17 6 0 -4.797144 0.079351 1.766951 18 1 0 -4.252594 0.938732 2.160386 19 1 0 -5.775887 0.068046 2.278123 20 1 0 -4.281011 -0.841773 2.024600 21 6 0 -1.733570 -1.541703 1.079767 22 1 0 -0.808096 -2.072234 0.830825 23 1 0 -1.475025 -0.747557 1.781516 24 1 0 -2.367466 -2.264600 1.598120 25 6 0 -1.422521 1.334195 -0.083680 26 1 0 -2.022876 2.251093 -0.043060 27 1 0 -1.100639 1.124055 0.939986 28 6 0 -0.172457 1.620537 -0.951652 29 1 0 0.454929 0.724171 -0.966922 30 1 0 -0.492634 1.792885 -1.983094 31 6 0 1.730883 2.744296 0.252248 32 1 0 2.214257 3.679960 0.522535 33 6 0 0.607406 2.824800 -0.477545 34 6 0 0.048563 4.158263 -0.891938 35 1 0 -0.981540 4.295373 -0.551897 36 1 0 0.637664 4.986888 -0.490067 37 1 0 0.034397 4.257594 -1.984469 38 6 0 2.447503 1.518781 0.731117 39 1 0 1.875188 0.603293 0.530829 40 7 0 -8.182564 -1.778276 0.136790 41 1 0 -8.396939 -2.440045 -0.600481 42 1 0 -8.289671 -2.276113 1.014251 43 1 0 -8.907542 -1.069892 0.108447 44 1 0 -6.482042 -1.114387 -0.175811 45 1 0 2.556638 1.579919 1.821509 46 6 0 3.845934 1.384431 0.095971 47 1 0 3.738000 1.330905 -0.991152 48 1 0 4.414546 2.296323 0.311579 49 6 0 4.627737 0.191739 0.588218 50 6 0 5.053107 0.238587 2.028703 51 1 0 4.196311 0.138322 2.702241 52 1 0 5.773024 -0.536641 2.288948 53 1 0 5.515445 1.205366 2.252476 54 6 0 4.907982 -0.812509 -0.258750 55 1 0 4.580709 -0.718424 -1.292433 56 6 0 5.651951 -2.060891 0.050795 57 1 0 5.124300 -2.939928 -0.320652 58 1 0 5.850581 -2.195373 1.112245 59 17 0 7.265520 -2.092771 -0.777385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679565 0.0704896 0.0628476 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.5588254737 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000033 0.000061 0.000089 Rot= 1.000000 -0.000018 0.000005 0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95028297 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11803651D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78632292D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001298339 0.000114341 0.000222743 2 6 0.000665227 -0.000040373 0.003281926 3 6 -0.000159571 0.000738871 0.000096722 4 6 -0.000533994 0.000398662 -0.000336309 5 6 0.000582578 0.000775434 0.000209574 6 6 -0.000209209 -0.000430003 -0.000029655 7 1 -0.001666672 -0.000103982 -0.003169143 8 1 -0.000151620 -0.000038240 -0.000054752 9 1 0.000331123 -0.000553606 0.000167141 10 1 -0.000425465 -0.000825740 -0.000452528 11 1 0.000060654 -0.000179720 -0.000006427 12 1 -0.000177714 0.000026843 -0.000276383 13 6 0.001243766 0.000477512 0.000287344 14 1 0.000094747 -0.000091689 0.000655249 15 1 0.001138345 -0.000535701 -0.000951945 16 1 -0.000712979 0.000086898 -0.000232416 17 6 -0.001579935 -0.000424729 0.000311301 18 1 0.000105882 0.000097841 0.000107577 19 1 0.001665013 0.000182076 -0.000724907 20 1 -0.000050105 -0.000330955 0.000157706 21 6 0.000272086 0.002117964 -0.000212242 22 1 0.000273901 -0.000307182 -0.000135538 23 1 0.000117676 -0.000257353 -0.000276051 24 1 -0.000876588 -0.001109495 0.000695176 25 6 0.000731360 -0.000320363 0.000870856 26 1 -0.000831567 0.000861175 0.000058301 27 1 -0.000168953 0.000021929 -0.000586446 28 6 0.001595407 -0.000638244 0.002369469 29 1 -0.000770661 0.000835035 -0.000007776 30 1 -0.000874512 0.000011202 -0.002136897 31 6 -0.000927882 -0.002175778 -0.000330055 32 1 0.000586476 0.001875201 0.000286701 33 6 0.000183251 -0.000527551 0.000121254 34 6 0.002119795 0.001504990 -0.000848586 35 1 -0.002047494 0.000100264 0.000659111 36 1 -0.000410435 -0.001015244 -0.000234481 37 1 0.000038007 -0.000406130 0.000504605 38 6 -0.000909399 -0.002408992 0.000026650 39 1 0.001114439 0.002109941 0.000178417 40 7 -0.000239136 0.000167228 0.000773978 41 1 -0.000025491 -0.001019488 -0.001294758 42 1 0.000099235 -0.000179285 0.000627352 43 1 -0.000685008 0.001008278 0.000111422 44 1 0.000577984 0.000114689 -0.000150815 45 1 -0.000301915 0.000244592 -0.000253414 46 6 -0.000454752 -0.001307436 -0.000095864 47 1 -0.000214241 0.000180620 -0.000187513 48 1 0.000616301 0.001190310 0.000065134 49 6 0.000078142 -0.000104580 0.000048477 50 6 0.000276161 0.000244176 -0.000523181 51 1 -0.000496212 -0.000299509 0.000532553 52 1 -0.000012084 -0.000140335 0.000150105 53 1 0.000172688 0.000143888 -0.000096004 54 6 -0.000301856 0.000293204 0.000127787 55 1 0.000148093 -0.000169523 0.000025846 56 6 0.000176504 0.000194218 0.000304348 57 1 -0.000049611 -0.000194266 -0.000066629 58 1 -0.000132952 0.000037226 -0.000291585 59 17 0.000034830 -0.000019116 -0.000072525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281926 RMS 0.000805655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13369 NET REACTION COORDINATE UP TO THIS POINT = 4.76459 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.076453 0.225800 0.319850 2 6 0 -2.248574 0.225577 -0.649668 3 6 0 -2.383474 -1.037762 -0.177825 4 6 0 -3.194005 -2.045564 -0.940749 5 6 0 -4.620726 -2.202273 -0.371726 6 6 0 -5.389152 -0.898910 -0.516968 7 1 0 -2.699423 0.432956 -1.626441 8 1 0 -3.268230 -1.763334 -1.996813 9 1 0 -2.704877 -3.025041 -0.903716 10 1 0 -5.145117 -2.982670 -0.927535 11 1 0 -4.592051 -2.531726 0.670909 12 1 0 -5.489150 -0.600192 -1.564324 13 6 0 -5.386882 1.597354 -0.147175 14 1 0 -5.664240 1.646859 -1.198449 15 1 0 -6.192367 2.014997 0.470556 16 1 0 -4.522884 2.250459 0.033547 17 6 0 -4.797310 0.076642 1.766596 18 1 0 -4.248814 0.933106 2.161195 19 1 0 -5.769350 0.076610 2.274660 20 1 0 -4.288006 -0.846355 2.028117 21 6 0 -1.734729 -1.538999 1.080022 22 1 0 -0.808796 -2.069998 0.828719 23 1 0 -1.471320 -0.747111 1.778204 24 1 0 -2.366705 -2.268369 1.603546 25 6 0 -1.423677 1.336540 -0.083228 26 1 0 -2.028080 2.254423 -0.043602 27 1 0 -1.105913 1.124235 0.938448 28 6 0 -0.172264 1.621203 -0.950223 29 1 0 0.450258 0.724983 -0.965253 30 1 0 -0.495797 1.790057 -1.986176 31 6 0 1.730575 2.742579 0.251967 32 1 0 2.213398 3.683796 0.520753 33 6 0 0.607992 2.824167 -0.477891 34 6 0 0.048601 4.159332 -0.892198 35 1 0 -0.987761 4.290853 -0.552464 36 1 0 0.636108 4.983752 -0.487546 37 1 0 0.036163 4.256479 -1.984770 38 6 0 2.447273 1.517160 0.731191 39 1 0 1.875575 0.608040 0.528192 40 7 0 -8.185823 -1.778508 0.138320 41 1 0 -8.394026 -2.446840 -0.598864 42 1 0 -8.293199 -2.272112 1.019439 43 1 0 -8.914320 -1.069915 0.103397 44 1 0 -6.475659 -1.113279 -0.176244 45 1 0 2.553257 1.580832 1.821441 46 6 0 3.845656 1.383602 0.095588 47 1 0 3.733579 1.331244 -0.991746 48 1 0 4.414299 2.301070 0.308148 49 6 0 4.628087 0.191671 0.588258 50 6 0 5.052918 0.239058 2.028633 51 1 0 4.194024 0.136959 2.701944 52 1 0 5.772324 -0.536639 2.289946 53 1 0 5.515134 1.206027 2.253253 54 6 0 4.907404 -0.812436 -0.258581 55 1 0 4.580165 -0.718864 -1.292208 56 6 0 5.651993 -2.060681 0.050871 57 1 0 5.124752 -2.941298 -0.320322 58 1 0 5.850443 -2.194917 1.111990 59 17 0 7.265537 -2.092774 -0.777520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679870 0.0704971 0.0628548 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.6376197097 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000128 -0.000043 -0.000091 Rot= 1.000000 0.000014 0.000005 -0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95037305 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11772865D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78650020D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345966 0.000219561 -0.000175326 2 6 -0.002157009 0.000426781 -0.002596749 3 6 -0.000599755 0.000040268 0.000003625 4 6 -0.000212905 0.000401542 -0.000725510 5 6 0.000371901 0.000166857 0.000029135 6 6 0.001009170 0.000041618 -0.000665454 7 1 0.001363156 -0.000188691 0.002427249 8 1 0.000348941 -0.000137750 0.001013728 9 1 0.000132525 -0.000016128 0.000024585 10 1 -0.000321764 -0.000564013 -0.000107167 11 1 0.000094253 -0.000218891 -0.000105827 12 1 -0.000162146 -0.000014923 0.000064151 13 6 0.003660937 0.000912664 0.000452111 14 1 -0.000272574 -0.000175293 -0.000189747 15 1 -0.000284495 -0.000079717 -0.000038057 16 1 -0.001278939 -0.000797232 -0.000427434 17 6 0.002246958 0.000576448 -0.001006014 18 1 0.000465241 0.000041416 -0.000095349 19 1 -0.002627111 -0.000174751 0.001172077 20 1 0.000158552 -0.000789629 0.000092895 21 6 -0.000647598 -0.002168719 0.000291488 22 1 -0.000289405 -0.000091913 -0.000118672 23 1 0.000139783 0.001056412 0.001050929 24 1 0.000902503 0.001608085 -0.001081421 25 6 -0.001622732 0.001180634 -0.001029970 26 1 0.000544650 -0.000566997 0.000051249 27 1 0.000467597 -0.000025292 0.001041689 28 6 -0.001257351 0.000435875 -0.000652057 29 1 0.000511452 -0.000619328 0.000087198 30 1 0.000186743 -0.000095195 0.000637273 31 6 0.000741197 0.000805222 0.000342315 32 1 -0.000295420 -0.000748712 -0.000116485 33 6 -0.000620892 0.000274972 -0.000342638 34 6 -0.001383543 -0.001207193 -0.000183963 35 1 0.001161231 0.000153036 -0.000374105 36 1 0.000258260 0.000672614 0.000316146 37 1 0.000001389 -0.000081059 0.000512820 38 6 0.000339613 0.000907801 0.000286802 39 1 -0.000351281 -0.000787567 -0.000129530 40 7 -0.002063503 -0.000063398 -0.000287231 41 1 0.000197897 0.000736683 0.000772484 42 1 -0.000059116 0.000261383 -0.000378207 43 1 0.000994257 -0.001023344 0.000146166 44 1 -0.000879990 -0.000122679 0.000165249 45 1 -0.000068990 -0.000098277 -0.000096903 46 6 0.000264692 0.001052995 0.000050135 47 1 0.000110608 -0.000109093 0.000144211 48 1 -0.000557232 -0.001108060 -0.000175017 49 6 0.000000043 0.000415804 -0.000057133 50 6 -0.000366944 0.000001571 0.000278504 51 1 0.000363754 -0.000037962 -0.000064367 52 1 -0.000059635 -0.000003099 0.000047138 53 1 -0.000007762 -0.000042793 -0.000121141 54 6 0.000012661 -0.000243305 -0.000088994 55 1 0.000096896 -0.000106138 -0.000011950 56 6 -0.000166495 -0.000339567 -0.000107847 57 1 0.000176004 0.000396698 0.000124155 58 1 -0.000036765 0.000019251 -0.000035658 59 17 -0.000017479 0.000040519 -0.000039584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660937 RMS 0.000764374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13365 NET REACTION COORDINATE UP TO THIS POINT = 4.89824 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.071412 0.225779 0.319179 2 6 0 -2.251970 0.226217 -0.650210 3 6 0 -2.384695 -1.037745 -0.178006 4 6 0 -3.193916 -2.045497 -0.941181 5 6 0 -4.620130 -2.203061 -0.372223 6 6 0 -5.388013 -0.899110 -0.517435 7 1 0 -2.698470 0.435372 -1.623407 8 1 0 -3.263591 -1.762290 -1.994189 9 1 0 -2.701787 -3.024816 -0.903098 10 1 0 -5.145252 -2.989686 -0.925920 11 1 0 -4.588349 -2.535367 0.669457 12 1 0 -5.490096 -0.600943 -1.565122 13 6 0 -5.378828 1.598404 -0.147946 14 1 0 -5.637132 1.645191 -1.207886 15 1 0 -6.206744 2.004266 0.452709 16 1 0 -4.527592 2.255832 0.053937 17 6 0 -4.794888 0.076167 1.767078 18 1 0 -4.244926 0.929521 2.163346 19 1 0 -5.779101 0.069912 2.273006 20 1 0 -4.288436 -0.849874 2.028818 21 6 0 -1.734791 -1.538752 1.080718 22 1 0 -0.816533 -2.074780 0.830805 23 1 0 -1.471868 -0.738827 1.779379 24 1 0 -2.370207 -2.251040 1.603238 25 6 0 -1.427099 1.338518 -0.083496 26 1 0 -2.028933 2.256392 -0.046007 27 1 0 -1.107022 1.130601 0.941953 28 6 0 -0.174495 1.620396 -0.949734 29 1 0 0.449489 0.722303 -0.958816 30 1 0 -0.498181 1.784115 -1.988185 31 6 0 1.730474 2.743231 0.252083 32 1 0 2.212563 3.684162 0.520850 33 6 0 0.606525 2.823903 -0.477932 34 6 0 0.048009 4.157997 -0.891323 35 1 0 -0.988296 4.291656 -0.558988 36 1 0 0.631611 4.983090 -0.479898 37 1 0 0.044548 4.255869 -1.981917 38 6 0 2.447177 1.517910 0.731057 39 1 0 1.876749 0.608130 0.524247 40 7 0 -8.188427 -1.778522 0.139053 41 1 0 -8.396597 -2.447921 -0.595589 42 1 0 -8.296961 -2.268899 1.022378 43 1 0 -8.915378 -1.070583 0.103503 44 1 0 -6.479841 -1.113945 -0.176334 45 1 0 2.548567 1.579509 1.820712 46 6 0 3.845270 1.384073 0.095641 47 1 0 3.732406 1.331128 -0.991614 48 1 0 4.415190 2.296444 0.307208 49 6 0 4.627232 0.192004 0.588231 50 6 0 5.052750 0.238888 2.028771 51 1 0 4.195768 0.136076 2.705155 52 1 0 5.771204 -0.537522 2.289833 53 1 0 5.517315 1.204979 2.250576 54 6 0 4.907952 -0.812814 -0.258423 55 1 0 4.583822 -0.720848 -1.293077 56 6 0 5.652056 -2.060984 0.050680 57 1 0 5.124736 -2.938342 -0.321781 58 1 0 5.848579 -2.196163 1.111190 59 17 0 7.265573 -2.092798 -0.777701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679803 0.0705077 0.0628636 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.7218630169 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000062 -0.000085 0.000060 Rot= 1.000000 0.000010 0.000005 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95039241 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11965045D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78680672D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322255 -0.000199334 0.000056971 2 6 -0.000338177 0.000373754 0.000793123 3 6 -0.000064161 0.000638905 0.000248986 4 6 0.000803661 -0.000845271 0.000794717 5 6 -0.000599472 -0.001903685 -0.001057758 6 6 -0.001353991 -0.000382703 0.000136441 7 1 -0.000104742 0.000050578 -0.000217439 8 1 -0.000187319 0.000123599 -0.000865428 9 1 -0.000395386 0.000563991 -0.000055498 10 1 0.000697095 0.001537024 0.000685305 11 1 -0.000082908 0.000260542 0.000077391 12 1 0.000112518 -0.000066033 0.000300225 13 6 0.000113310 -0.000475093 -0.001678582 14 1 0.000402482 0.000253923 0.002113031 15 1 0.001086622 -0.000570933 -0.000855414 16 1 0.000196361 0.000634251 -0.000145995 17 6 -0.002865734 -0.001410355 0.000823634 18 1 0.000188773 0.000606685 0.000420091 19 1 0.003009512 0.000430592 -0.001292406 20 1 -0.000187331 -0.000052138 -0.000104826 21 6 0.000004334 0.006624384 0.000125300 22 1 0.002072577 -0.001096060 -0.000416491 23 1 -0.000035458 -0.002004481 -0.001670631 24 1 -0.002428320 -0.003027915 0.001936266 25 6 -0.000376644 0.000104736 0.000875280 26 1 -0.000110506 0.000067184 -0.000027562 27 1 -0.000428571 0.000025471 -0.001019911 28 6 -0.000395869 -0.000674874 -0.001110130 29 1 -0.000425437 0.000578524 -0.000151248 30 1 0.000787298 -0.000007133 0.001564511 31 6 -0.000585104 0.000247378 -0.000472004 32 1 -0.000203873 -0.000415288 -0.000051315 33 6 0.000199856 -0.000402140 0.000549095 34 6 -0.000072311 -0.000060023 0.000518134 35 1 -0.000150785 -0.000135931 -0.000030860 36 1 0.000197453 0.000175164 -0.000090694 37 1 -0.000144530 0.000309177 -0.000754198 38 6 -0.000138800 0.000363212 -0.000645474 39 1 -0.000291641 -0.000420500 0.000052089 40 7 -0.001026991 -0.000353371 0.001035641 41 1 0.000006546 0.000085700 0.000094333 42 1 0.000177095 0.000283217 -0.000798021 43 1 0.000078948 -0.000004549 -0.000121537 44 1 0.001230994 0.000241470 -0.000245813 45 1 0.000317168 -0.000082099 0.000578668 46 6 -0.000468865 -0.000848209 -0.000260053 47 1 0.000123564 -0.000098804 0.000170028 48 1 0.000424113 0.001050727 0.000259751 49 6 0.000109761 -0.000679013 -0.000335257 50 6 -0.000603866 -0.000251929 0.000255627 51 1 0.000442772 0.000287341 -0.000430009 52 1 0.000158827 -0.000082259 -0.000078311 53 1 -0.000032356 0.000153050 0.000173074 54 6 -0.000134057 0.000485514 0.000178344 55 1 -0.000125260 0.000165204 -0.000021820 56 6 0.000273233 0.000765342 -0.000032104 57 1 -0.000403545 -0.000853981 -0.000318205 58 1 0.000220504 -0.000096855 0.000492590 59 17 0.000004380 0.000014320 0.000046347 ------------------------------------------------------------------- Cartesian Forces: Max 0.006624384 RMS 0.000912774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13587 NET REACTION COORDINATE UP TO THIS POINT = 5.03411 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.066494 0.225375 0.318607 2 6 0 -2.253827 0.227915 -0.649442 3 6 0 -2.386381 -1.035790 -0.177147 4 6 0 -3.193111 -2.045745 -0.941089 5 6 0 -4.619635 -2.204761 -0.373140 6 6 0 -5.388285 -0.900110 -0.517357 7 1 0 -2.696932 0.439185 -1.621240 8 1 0 -3.261617 -1.762070 -1.994498 9 1 0 -2.701505 -3.023518 -0.903289 10 1 0 -5.145381 -2.984766 -0.926635 11 1 0 -4.588504 -2.537322 0.668434 12 1 0 -5.488753 -0.601517 -1.564778 13 6 0 -5.373426 1.597122 -0.149670 14 1 0 -5.610120 1.651980 -1.209352 15 1 0 -6.218142 1.988836 0.435285 16 1 0 -4.533587 2.268707 0.076125 17 6 0 -4.795431 0.073535 1.766662 18 1 0 -4.241567 0.926067 2.165840 19 1 0 -5.771715 0.078553 2.269638 20 1 0 -4.294825 -0.855209 2.029684 21 6 0 -1.736772 -1.534020 1.081182 22 1 0 -0.808131 -2.069671 0.827956 23 1 0 -1.466891 -0.745624 1.775710 24 1 0 -2.371660 -2.263817 1.608353 25 6 0 -1.429251 1.340099 -0.083210 26 1 0 -2.030126 2.258521 -0.048700 27 1 0 -1.111483 1.133873 0.941911 28 6 0 -0.175604 1.619399 -0.949137 29 1 0 0.445031 0.721539 -0.957948 30 1 0 -0.493242 1.786639 -1.983338 31 6 0 1.729601 2.742624 0.251517 32 1 0 2.212109 3.680381 0.521441 33 6 0 0.605713 2.823321 -0.477088 34 6 0 0.047759 4.157661 -0.891554 35 1 0 -0.990376 4.291466 -0.566777 36 1 0 0.627649 4.985488 -0.475468 37 1 0 0.050456 4.256740 -1.982580 38 6 0 2.446460 1.517576 0.730299 39 1 0 1.876693 0.603756 0.524894 40 7 0 -8.190920 -1.778054 0.140290 41 1 0 -8.399374 -2.445247 -0.594768 42 1 0 -8.299272 -2.269754 1.020951 43 1 0 -8.916190 -1.070951 0.106438 44 1 0 -6.470832 -1.113410 -0.176825 45 1 0 2.549847 1.579085 1.820869 46 6 0 3.845413 1.383613 0.095754 47 1 0 3.734657 1.330004 -0.991331 48 1 0 4.414356 2.299264 0.308602 49 6 0 4.627437 0.191424 0.588004 50 6 0 5.052791 0.238478 2.028590 51 1 0 4.199078 0.141481 2.705981 52 1 0 5.770858 -0.538746 2.291019 53 1 0 5.519716 1.204968 2.247575 54 6 0 4.907569 -0.812521 -0.258860 55 1 0 4.585458 -0.720465 -1.293776 56 6 0 5.651955 -2.060704 0.050722 57 1 0 5.125399 -2.942481 -0.321575 58 1 0 5.850192 -2.195338 1.112169 59 17 0 7.265667 -2.092745 -0.777710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680674 0.0705142 0.0628700 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1874.9298071643 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000207 0.000021 0.000029 Rot= 1.000000 -0.000017 0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95043806 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11965850D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78560676D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001528355 -0.000311378 -0.000454987 2 6 0.000023353 0.000913436 0.001624520 3 6 -0.000544411 -0.000095462 0.000351958 4 6 0.000207907 0.000317311 0.000554857 5 6 0.000508904 0.000740485 0.000082803 6 6 0.001584048 0.000094688 -0.000483280 7 1 -0.000829602 -0.000065501 -0.001571894 8 1 -0.000266536 0.000066126 -0.000583438 9 1 0.000248389 -0.000241737 0.000113337 10 1 -0.000387583 -0.000840271 -0.000697454 11 1 -0.000083745 0.000156031 0.000034343 12 1 0.000106815 -0.000093887 0.000114073 13 6 0.003521443 0.001794203 0.001734561 14 1 -0.000315946 -0.000160702 -0.001013028 15 1 0.000496648 -0.000267013 -0.000399697 16 1 -0.001918931 -0.001442904 -0.000532060 17 6 0.002349629 0.000570766 -0.000217195 18 1 -0.000059789 -0.000716275 -0.000368442 19 1 -0.001797117 -0.000061627 0.000791078 20 1 -0.000171854 -0.000047914 -0.000052921 21 6 0.000280026 -0.006771447 -0.000779130 22 1 -0.003068359 0.001113799 0.000460091 23 1 0.000270444 0.002860138 0.002362981 24 1 0.002427996 0.003089769 -0.002130819 25 6 -0.000549449 0.000342024 0.000216146 26 1 -0.000195006 0.000094005 0.000009222 27 1 -0.000060779 -0.000086764 -0.000258242 28 6 0.000008796 0.000500598 0.001807646 29 1 0.000542422 -0.000392914 -0.000051244 30 1 -0.000651266 0.000111408 -0.001492004 31 6 -0.000472071 -0.001205728 -0.000148689 32 1 0.000338871 0.001009488 0.000160232 33 6 -0.000366708 -0.000390295 0.000395880 34 6 0.000658501 0.000839497 0.000405823 35 1 -0.000458638 -0.000312252 0.000188914 36 1 -0.000255468 -0.000885830 -0.000560480 37 1 -0.000047922 0.000310866 -0.000453002 38 6 -0.000447163 -0.001496648 -0.000228725 39 1 0.000445812 0.001162423 0.000283472 40 7 0.000119251 -0.000364487 0.000598206 41 1 -0.000169163 -0.000480724 -0.000616966 42 1 0.000014128 -0.000369764 0.000490818 43 1 -0.001042942 0.001089647 -0.000169679 44 1 -0.001409860 -0.000247948 0.000466151 45 1 0.000083679 -0.000037217 -0.000078401 46 6 0.000096119 0.000500922 0.000094315 47 1 -0.000023062 0.000048038 -0.000052849 48 1 -0.000180184 -0.000361575 -0.000074202 49 6 -0.000300859 -0.000046736 0.000297624 50 6 0.001243450 0.000321245 -0.000375284 51 1 -0.000893811 -0.000070611 0.000330688 52 1 -0.000170454 0.000215033 -0.000190968 53 1 -0.000061527 -0.000287840 0.000071923 54 6 0.000320685 -0.000418123 0.000040367 55 1 -0.000270540 0.000232007 -0.000200802 56 6 -0.000236015 -0.000997542 0.000011984 57 1 0.000366923 0.000971350 0.000394661 58 1 -0.000067399 0.000011765 -0.000260078 59 17 -0.000018433 0.000092051 0.000007285 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771447 RMS 0.000991106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13381 NET REACTION COORDINATE UP TO THIS POINT = 5.16792 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.061971 0.224215 0.317700 2 6 0 -2.256415 0.230345 -0.648574 3 6 0 -2.386377 -1.035338 -0.176649 4 6 0 -3.192269 -2.045506 -0.940387 5 6 0 -4.619715 -2.204815 -0.374436 6 6 0 -5.387064 -0.900028 -0.517657 7 1 0 -2.703529 0.436367 -1.625380 8 1 0 -3.264324 -1.764880 -1.997280 9 1 0 -2.699878 -3.023052 -0.900306 10 1 0 -5.143647 -2.981776 -0.932631 11 1 0 -4.592689 -2.536880 0.667091 12 1 0 -5.484646 -0.601584 -1.564540 13 6 0 -5.367281 1.597500 -0.149826 14 1 0 -5.580931 1.654215 -1.216792 15 1 0 -6.228857 1.976835 0.418115 16 1 0 -4.540652 2.271781 0.097103 17 6 0 -4.794123 0.072668 1.766931 18 1 0 -4.233507 0.917440 2.165784 19 1 0 -5.771897 0.086636 2.267998 20 1 0 -4.303343 -0.860162 2.031775 21 6 0 -1.735646 -1.535876 1.080990 22 1 0 -0.821039 -2.076229 0.828707 23 1 0 -1.470967 -0.733889 1.780372 24 1 0 -2.375031 -2.248125 1.603379 25 6 0 -1.431670 1.341715 -0.083402 26 1 0 -2.033278 2.260057 -0.049020 27 1 0 -1.118181 1.132828 0.939482 28 6 0 -0.176599 1.620124 -0.947906 29 1 0 0.445366 0.721899 -0.958074 30 1 0 -0.493445 1.788232 -1.983080 31 6 0 1.729074 2.741400 0.251431 32 1 0 2.210838 3.683196 0.520242 33 6 0 0.604966 2.822668 -0.476413 34 6 0 0.047345 4.157917 -0.892480 35 1 0 -0.993652 4.286983 -0.568105 36 1 0 0.627984 4.981604 -0.477399 37 1 0 0.049108 4.259502 -1.984934 38 6 0 2.446331 1.516280 0.730448 39 1 0 1.874190 0.607874 0.528310 40 7 0 -8.193389 -1.778391 0.141597 41 1 0 -8.400858 -2.447917 -0.593520 42 1 0 -8.303237 -2.269263 1.022519 43 1 0 -8.922094 -1.070571 0.103516 44 1 0 -6.474621 -1.113824 -0.175294 45 1 0 2.553733 1.578351 1.821140 46 6 0 3.844899 1.383621 0.095445 47 1 0 3.736193 1.330053 -0.991666 48 1 0 4.412266 2.300357 0.310072 49 6 0 4.627439 0.191275 0.587946 50 6 0 5.053412 0.239213 2.028323 51 1 0 4.196899 0.144755 2.703764 52 1 0 5.769082 -0.538964 2.290643 53 1 0 5.521280 1.204128 2.248461 54 6 0 4.907621 -0.812709 -0.258880 55 1 0 4.580221 -0.719012 -1.292883 56 6 0 5.652316 -2.061172 0.051024 57 1 0 5.124552 -2.940140 -0.319562 58 1 0 5.851997 -2.194992 1.112566 59 17 0 7.265476 -2.092707 -0.777783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3680894 0.0705225 0.0628773 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1875.0611254205 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000267 0.000078 -0.000071 Rot= 1.000000 0.000016 0.000011 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95052900 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11593703D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78890840D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001416375 0.000390264 0.000097426 2 6 -0.001697070 -0.000605321 -0.001355566 3 6 -0.000274814 0.001235449 -0.000486769 4 6 -0.000177018 0.000356221 -0.000998242 5 6 0.000608112 0.001008606 0.000314619 6 6 -0.000321823 -0.000433284 0.000115252 7 1 0.000693539 -0.000143773 0.001510746 8 1 0.000315087 -0.000166633 0.001187929 9 1 0.000099712 -0.000169671 -0.000032256 10 1 -0.000636487 -0.001319317 -0.000580289 11 1 0.000076395 -0.000292322 0.000073275 12 1 -0.000233850 0.000114173 -0.000346874 13 6 0.002150797 -0.000124411 -0.000446688 14 1 -0.000238252 -0.000036520 0.000662767 15 1 0.000301796 -0.000132534 -0.000479873 16 1 -0.000278726 0.000055828 -0.000076066 17 6 0.000987004 -0.000832147 -0.000896605 18 1 0.000737977 0.000758062 0.000171965 19 1 -0.001453358 0.000018050 0.000692754 20 1 -0.000021544 -0.000404467 0.000044109 21 6 -0.001050252 0.006685392 0.001689003 22 1 0.002432621 -0.001002676 -0.000248997 23 1 -0.000241631 -0.003380017 -0.002611294 24 1 -0.001444291 -0.001974903 0.001516822 25 6 -0.001311485 0.000869081 -0.001398898 26 1 0.000119646 -0.000014870 -0.000028962 27 1 0.000728300 -0.000149223 0.001453894 28 6 -0.000026973 -0.000285899 0.001004451 29 1 -0.000064064 0.000010389 0.000102335 30 1 -0.000573573 -0.000030372 -0.000994693 31 6 0.000454569 0.000849685 0.000579838 32 1 -0.000208896 -0.000804653 -0.000191563 33 6 -0.000489907 0.000241799 -0.000170906 34 6 -0.001235307 -0.001207883 -0.000642490 35 1 0.000926958 0.000098870 -0.000058776 36 1 0.000325530 0.000866911 0.000369615 37 1 0.000074378 -0.000145969 0.000571513 38 6 0.000486623 0.001057563 0.000597704 39 1 -0.000419810 -0.001114268 -0.000298151 40 7 -0.001802383 0.000750956 -0.000653615 41 1 0.000142163 0.000241766 0.000184112 42 1 -0.000079880 -0.000247435 0.000591866 43 1 0.000892794 -0.000775222 0.000134635 44 1 0.000658644 0.000182075 -0.000247031 45 1 -0.000214195 0.000083039 -0.000397786 46 6 0.000299270 0.000241937 0.000247611 47 1 -0.000149255 0.000118302 -0.000158008 48 1 -0.000244757 -0.000676515 -0.000193829 49 6 -0.000018001 0.000364829 0.000271260 50 6 0.000086000 0.000240802 -0.000416238 51 1 -0.000346568 -0.000174023 0.000246854 52 1 0.000125321 -0.000223749 0.000101860 53 1 0.000146296 0.000160965 -0.000004431 54 6 -0.000122101 -0.000157780 -0.000107022 55 1 0.000220662 -0.000185614 0.000229762 56 6 0.000197269 0.000540973 0.000415224 57 1 -0.000107911 -0.000367639 -0.000133666 58 1 -0.000220467 0.000061743 -0.000426866 59 17 0.000000811 -0.000024623 -0.000096747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006685392 RMS 0.000901536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13234 NET REACTION COORDINATE UP TO THIS POINT = 5.30027 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.057276 0.223812 0.317418 2 6 0 -2.258471 0.229902 -0.648369 3 6 0 -2.388882 -1.033540 -0.176252 4 6 0 -3.192090 -2.045018 -0.940548 5 6 0 -4.619621 -2.205176 -0.375309 6 6 0 -5.386847 -0.900403 -0.518289 7 1 0 -2.703402 0.437152 -1.622599 8 1 0 -3.261837 -1.764117 -1.995397 9 1 0 -2.696320 -3.022538 -0.899124 10 1 0 -5.141931 -2.992328 -0.934478 11 1 0 -4.591580 -2.538735 0.666187 12 1 0 -5.483578 -0.601670 -1.565795 13 6 0 -5.361022 1.596774 -0.150960 14 1 0 -5.553948 1.653224 -1.223268 15 1 0 -6.241753 1.966035 0.397586 16 1 0 -4.546947 2.278159 0.119412 17 6 0 -4.792001 0.071585 1.767380 18 1 0 -4.224142 0.911995 2.166111 19 1 0 -5.778497 0.089333 2.266320 20 1 0 -4.311219 -0.865417 2.033241 21 6 0 -1.738792 -1.532336 1.081122 22 1 0 -0.820109 -2.078081 0.825507 23 1 0 -1.457691 -0.744574 1.770263 24 1 0 -2.377182 -2.248994 1.613345 25 6 0 -1.434171 1.342944 -0.083479 26 1 0 -2.036881 2.262134 -0.053160 27 1 0 -1.117046 1.139128 0.944340 28 6 0 -0.177663 1.619789 -0.946944 29 1 0 0.445511 0.720426 -0.951795 30 1 0 -0.499463 1.780229 -1.987936 31 6 0 1.728676 2.741746 0.251880 32 1 0 2.211656 3.681070 0.519150 33 6 0 0.604315 2.822806 -0.476474 34 6 0 0.047105 4.156813 -0.892529 35 1 0 -0.991107 4.286075 -0.566301 36 1 0 0.628546 4.983798 -0.478470 37 1 0 0.047865 4.261372 -1.984450 38 6 0 2.446575 1.516740 0.730874 39 1 0 1.875403 0.603633 0.528758 40 7 0 -8.195687 -1.778392 0.142223 41 1 0 -8.406417 -2.448787 -0.590307 42 1 0 -8.303194 -2.266590 1.027847 43 1 0 -8.922311 -1.069803 0.104599 44 1 0 -6.471615 -1.112507 -0.177429 45 1 0 2.553384 1.578515 1.820863 46 6 0 3.844888 1.383756 0.095428 47 1 0 3.734654 1.331515 -0.991815 48 1 0 4.413794 2.295154 0.309563 49 6 0 4.627207 0.191634 0.588162 50 6 0 5.053529 0.239561 2.028150 51 1 0 4.193091 0.141410 2.702231 52 1 0 5.769180 -0.539386 2.288837 53 1 0 5.521054 1.203873 2.250990 54 6 0 4.907732 -0.812921 -0.258424 55 1 0 4.578627 -0.719208 -1.291783 56 6 0 5.652503 -2.060861 0.050820 57 1 0 5.124647 -2.939252 -0.320448 58 1 0 5.850210 -2.196283 1.111009 59 17 0 7.265621 -2.092795 -0.778073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681286 0.0705291 0.0628842 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1875.1368672565 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000052 -0.000235 0.000007 Rot= 1.000000 -0.000001 0.000001 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95057290 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11404241D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78651094D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001420246 0.000048060 0.000305908 2 6 -0.000474699 0.001789629 0.000127744 3 6 -0.000588040 -0.000724787 0.000611003 4 6 0.000421592 -0.000708039 0.000281558 5 6 -0.000752890 -0.002826728 -0.001528423 6 6 0.000212576 -0.000446976 -0.000497961 7 1 -0.000060109 0.000058444 -0.000273396 8 1 0.000075193 0.000028054 -0.000089317 9 1 -0.000485732 0.000692820 -0.000079899 10 1 0.001003342 0.002465627 0.001473779 11 1 0.000031366 0.000023301 -0.000100929 12 1 -0.000111907 0.000052070 0.000047620 13 6 0.001525193 0.000497602 -0.000809508 14 1 0.000107339 0.000275987 0.001555314 15 1 0.001172758 -0.000610267 -0.000870864 16 1 -0.000695836 -0.000168299 -0.000483250 17 6 -0.002794099 -0.000730431 0.000224796 18 1 0.000175673 0.000551315 0.000348413 19 1 0.002474770 0.000421944 -0.000941775 20 1 0.000324008 -0.000729110 0.000143273 21 6 0.000068234 -0.004720713 -0.001704436 22 1 -0.001529046 0.000306771 0.000117991 23 1 0.000561089 0.003445982 0.002677856 24 1 0.000938387 0.001209537 -0.000973732 25 6 -0.000580778 0.000982311 0.001290340 26 1 0.000547926 -0.000683780 0.000063414 27 1 -0.000644712 0.000126670 -0.001326789 28 6 -0.000801686 -0.001110604 -0.001875485 29 1 -0.000714804 0.000827533 -0.000107257 30 1 0.001144881 -0.000012791 0.002346562 31 6 -0.000307547 -0.000738085 -0.000126748 32 1 0.000151324 0.000401822 0.000117052 33 6 -0.000121586 -0.000161668 -0.000416124 34 6 0.000493224 0.000842984 -0.000345604 35 1 -0.000366470 0.000270574 0.000209959 36 1 -0.000411003 -0.000510168 -0.000041962 37 1 0.000002963 -0.000468511 0.000372347 38 6 -0.000575350 -0.000799295 -0.000132336 39 1 0.000484188 0.000850921 0.000055093 40 7 -0.001320668 -0.000235212 0.001729606 41 1 0.000068731 -0.000227893 -0.000025978 42 1 0.000054985 0.000672133 -0.001527732 43 1 0.000258480 -0.000224628 0.000133832 44 1 -0.000142935 -0.000073741 0.000031907 45 1 -0.000109475 0.000133961 0.000083811 46 6 -0.000710065 -0.001457181 -0.000237270 47 1 -0.000018181 -0.000050648 -0.000017435 48 1 0.000673059 0.001521223 0.000256043 49 6 0.000247277 -0.000110149 -0.000258666 50 6 -0.001277711 -0.000353915 0.000464872 51 1 0.001128150 0.000115476 -0.000467937 52 1 0.000034655 -0.000131993 0.000204912 53 1 -0.000007598 0.000243293 -0.000011827 54 6 -0.000439778 0.000431651 0.000003506 55 1 0.000256360 -0.000230862 0.000137031 56 6 0.000008493 0.000397663 -0.000440500 57 1 -0.000173526 -0.000476644 -0.000247138 58 1 0.000150264 0.000030796 0.000554367 59 17 -0.000000492 0.000006967 -0.000009632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720713 RMS 0.000914791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13418 NET REACTION COORDINATE UP TO THIS POINT = 5.43444 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.052423 0.223719 0.316972 2 6 0 -2.261774 0.233048 -0.647717 3 6 0 -2.389686 -1.033591 -0.175644 4 6 0 -3.191698 -2.045584 -0.940669 5 6 0 -4.618829 -2.207143 -0.376476 6 6 0 -5.385230 -0.901436 -0.518568 7 1 0 -2.705969 0.441057 -1.621173 8 1 0 -3.257879 -1.762056 -1.993121 9 1 0 -2.698282 -3.020810 -0.901529 10 1 0 -5.142840 -2.982158 -0.935066 11 1 0 -4.592603 -2.543333 0.663276 12 1 0 -5.483412 -0.602685 -1.566658 13 6 0 -5.353701 1.596573 -0.152426 14 1 0 -5.528332 1.660221 -1.223789 15 1 0 -6.245082 1.955994 0.380000 16 1 0 -4.551010 2.284939 0.136863 17 6 0 -4.792785 0.068915 1.766442 18 1 0 -4.218689 0.907053 2.166791 19 1 0 -5.770784 0.101237 2.263927 20 1 0 -4.317923 -0.872556 2.035113 21 6 0 -1.737312 -1.532628 1.081784 22 1 0 -0.827787 -2.083466 0.827002 23 1 0 -1.454571 -0.732416 1.770425 24 1 0 -2.377187 -2.237845 1.617806 25 6 0 -1.436865 1.345922 -0.083255 26 1 0 -2.033879 2.264397 -0.054703 27 1 0 -1.123034 1.143137 0.943613 28 6 0 -0.179495 1.618149 -0.946448 29 1 0 0.436096 0.719283 -0.950871 30 1 0 -0.495617 1.781919 -1.982928 31 6 0 1.728494 2.741294 0.251663 32 1 0 2.211971 3.681028 0.518059 33 6 0 0.603409 2.821785 -0.476586 34 6 0 0.046698 4.156750 -0.892402 35 1 0 -0.990230 4.288167 -0.566555 36 1 0 0.626845 4.982351 -0.476055 37 1 0 0.050672 4.259593 -1.983710 38 6 0 2.445941 1.516426 0.730518 39 1 0 1.876196 0.605535 0.524681 40 7 0 -8.198872 -1.777953 0.143959 41 1 0 -8.409484 -2.451092 -0.588141 42 1 0 -8.308652 -2.264508 1.027519 43 1 0 -8.923332 -1.068945 0.106180 44 1 0 -6.468129 -1.113841 -0.177292 45 1 0 2.548479 1.578819 1.820581 46 6 0 3.844743 1.383141 0.095446 47 1 0 3.731018 1.330229 -0.992038 48 1 0 4.413247 2.302153 0.306287 49 6 0 4.627616 0.191588 0.588259 50 6 0 5.052829 0.239033 2.028319 51 1 0 4.195641 0.143506 2.703569 52 1 0 5.768000 -0.540525 2.290906 53 1 0 5.521693 1.204192 2.249222 54 6 0 4.907103 -0.812634 -0.258482 55 1 0 4.584113 -0.720250 -1.292683 56 6 0 5.651884 -2.060525 0.050407 57 1 0 5.125863 -2.942756 -0.322080 58 1 0 5.849228 -2.195113 1.111484 59 17 0 7.265648 -2.092604 -0.777999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681462 0.0705412 0.0628936 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1875.3591280741 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000025 0.000224 0.000018 Rot= 1.000000 0.000006 0.000002 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95069438 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10802150D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78835638D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322005 -0.000743616 -0.000880036 2 6 -0.000488087 -0.000449513 0.001517362 3 6 -0.000128423 0.000967606 0.000159578 4 6 0.000013474 0.000835050 0.001023553 5 6 0.000797255 0.001586457 0.000082052 6 6 0.000177297 0.000386855 -0.000465711 7 1 -0.000408743 -0.000077282 -0.000740304 8 1 -0.000421611 0.000190969 -0.001292328 9 1 0.000685179 -0.001036739 0.000161923 10 1 -0.000928308 -0.001792142 -0.001181442 11 1 0.000120581 -0.000070566 0.000435670 12 1 0.000123949 -0.000114213 0.000461775 13 6 0.003610403 0.000967269 0.001092803 14 1 -0.000239619 -0.000086590 -0.000884119 15 1 -0.000335173 -0.000087293 0.000071567 16 1 -0.000988136 -0.000733605 -0.000578997 17 6 0.002906024 -0.000019815 0.000039618 18 1 -0.000000998 -0.000580473 -0.000313220 19 1 -0.002059617 -0.000014957 0.000969417 20 1 -0.000429397 0.000418603 -0.000207135 21 6 -0.000531868 0.003909335 0.000863647 22 1 0.001464679 -0.000817495 -0.000394314 23 1 -0.000284621 -0.001526647 -0.001082162 24 1 -0.000893120 -0.000816295 0.000463339 25 6 -0.000109671 -0.000530906 0.000187219 26 1 -0.000983737 0.001080929 0.000002782 27 1 -0.000001914 -0.000148043 -0.000189548 28 6 -0.001138819 0.001446087 0.001061400 29 1 0.001462996 -0.001411339 0.000007701 30 1 -0.000311605 0.000152065 -0.000814211 31 6 -0.000747574 -0.000413209 -0.000652238 32 1 0.000026913 0.000199627 0.000076333 33 6 0.000442761 -0.000307009 0.000400296 34 6 0.000941733 -0.000070674 -0.000136213 35 1 -0.001111556 0.000107103 0.000190587 36 1 0.000113493 -0.000127770 -0.000042185 37 1 -0.000175383 -0.000115579 -0.000051674 38 6 -0.000024020 0.000051104 -0.000185495 39 1 -0.000194917 -0.000198023 0.000068626 40 7 -0.000622712 -0.001136023 -0.000585266 41 1 0.000171918 0.000911759 0.000741113 42 1 0.000009663 -0.000263782 0.000377836 43 1 -0.000538785 0.000438638 -0.000225695 44 1 -0.000260934 0.000015065 0.000175196 45 1 0.000190758 -0.000115636 0.000259200 46 6 0.000401221 0.001719774 -0.000076372 47 1 0.000245779 -0.000147435 0.000350063 48 1 -0.000778897 -0.001605366 -0.000187896 49 6 -0.000233843 0.000270248 -0.000162141 50 6 0.000382157 0.000176809 0.000198346 51 1 -0.000097989 0.000005125 0.000066492 52 1 -0.000113089 0.000167208 -0.000039487 53 1 -0.000132142 -0.000310710 -0.000060251 54 6 0.000370104 -0.000347702 0.000101855 55 1 -0.000339136 0.000211927 -0.000458528 56 6 -0.000357827 -0.001172382 -0.000275246 57 1 0.000367395 0.001099509 0.000422986 58 1 0.000104610 -0.000068376 0.000077517 59 17 -0.000040071 0.000142082 0.000054360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003909335 RMS 0.000789971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13320 NET REACTION COORDINATE UP TO THIS POINT = 5.56765 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.046720 0.221830 0.315474 2 6 0 -2.264244 0.234488 -0.646588 3 6 0 -2.391217 -1.031349 -0.174779 4 6 0 -3.190949 -2.045359 -0.940587 5 6 0 -4.618730 -2.207829 -0.377994 6 6 0 -5.385463 -0.901604 -0.519501 7 1 0 -2.710644 0.438816 -1.623220 8 1 0 -3.260434 -1.765987 -1.997900 9 1 0 -2.691269 -3.022384 -0.896814 10 1 0 -5.142983 -2.988573 -0.937368 11 1 0 -4.589956 -2.544066 0.663402 12 1 0 -5.481565 -0.601651 -1.566325 13 6 0 -5.345040 1.596512 -0.153134 14 1 0 -5.500741 1.661658 -1.230285 15 1 0 -6.254361 1.943771 0.362735 16 1 0 -4.554925 2.286882 0.150702 17 6 0 -4.789995 0.067670 1.767003 18 1 0 -4.207759 0.898387 2.165350 19 1 0 -5.772997 0.108286 2.263140 20 1 0 -4.327745 -0.877549 2.037534 21 6 0 -1.738970 -1.528865 1.082358 22 1 0 -0.826528 -2.083235 0.826375 23 1 0 -1.452765 -0.732856 1.769251 24 1 0 -2.380925 -2.235570 1.619446 25 6 0 -1.439561 1.347287 -0.083106 26 1 0 -2.043520 2.267283 -0.056831 27 1 0 -1.129632 1.143012 0.942180 28 6 0 -0.181207 1.619276 -0.945179 29 1 0 0.442633 0.718589 -0.948031 30 1 0 -0.494621 1.784134 -1.981703 31 6 0 1.727355 2.740050 0.250811 32 1 0 2.210555 3.680972 0.517177 33 6 0 0.602900 2.821648 -0.475923 34 6 0 0.046207 4.156645 -0.892068 35 1 0 -0.996424 4.284455 -0.570325 36 1 0 0.624119 4.981193 -0.472774 37 1 0 0.052264 4.256987 -1.983911 38 6 0 2.445347 1.515826 0.730326 39 1 0 1.875419 0.604738 0.525019 40 7 0 -8.201795 -1.778482 0.145275 41 1 0 -8.414256 -2.445551 -0.587041 42 1 0 -8.311110 -2.267731 1.026892 43 1 0 -8.927276 -1.070061 0.109710 44 1 0 -6.467723 -1.113128 -0.176428 45 1 0 2.548700 1.578234 1.820793 46 6 0 3.844057 1.383599 0.095492 47 1 0 3.734234 1.330275 -0.991409 48 1 0 4.412886 2.294523 0.309428 49 6 0 4.626451 0.191575 0.587651 50 6 0 5.052842 0.239321 2.028224 51 1 0 4.197826 0.148744 2.705109 52 1 0 5.765574 -0.541355 2.293287 53 1 0 5.524745 1.203075 2.246264 54 6 0 4.907920 -0.813166 -0.258907 55 1 0 4.583297 -0.721540 -1.294071 56 6 0 5.652389 -2.061492 0.050632 57 1 0 5.124378 -2.937043 -0.321327 58 1 0 5.850467 -2.195536 1.112168 59 17 0 7.265503 -2.092640 -0.778070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682013 0.0705527 0.0629044 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1875.5127161933 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000036 -0.000154 -0.000018 Rot= 1.000000 0.000011 0.000008 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95078751 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10712142D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78878086D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001476014 0.000201980 0.000338119 2 6 -0.001471148 0.000400682 -0.001196429 3 6 -0.000527975 0.000078092 0.000008214 4 6 0.000890165 -0.001076310 -0.000806990 5 6 -0.000059811 -0.001043295 -0.000066067 6 6 0.000265312 -0.000565359 0.000032659 7 1 0.000599107 -0.000068150 0.001054302 8 1 0.000351976 -0.000179153 0.001168165 9 1 -0.000964258 0.001461349 -0.000177532 10 1 0.000380884 0.000561673 0.000323782 11 1 -0.000230469 0.000261291 -0.000542001 12 1 -0.000097603 -0.000074124 -0.000202379 13 6 0.000533947 -0.000588206 -0.001066696 14 1 -0.000123972 -0.000098181 0.001011997 15 1 0.001273767 -0.000361969 -0.000732550 16 1 0.000446927 0.000866108 0.000367819 17 6 -0.000644124 -0.000505206 -0.000522996 18 1 0.000428463 0.000506090 0.000289305 19 1 0.000333294 0.000255251 -0.000112339 20 1 0.000212707 -0.000585047 0.000058514 21 6 0.000551077 -0.000573586 -0.000024608 22 1 -0.001002068 0.000436045 0.000173490 23 1 -0.000038810 0.000190137 0.000188063 24 1 0.000268454 0.000301284 -0.000290888 25 6 -0.002350900 0.001874757 -0.001328321 26 1 0.001233333 -0.001260874 0.000064756 27 1 0.000552236 -0.000016600 0.001228474 28 6 0.001381814 -0.001513387 0.001373741 29 1 -0.001473406 0.001478168 -0.000102185 30 1 -0.000497360 -0.000136952 -0.001128188 31 6 0.000597078 0.000413113 0.000413269 32 1 -0.000076812 -0.000346618 -0.000044811 33 6 -0.000965052 0.000010332 0.000006916 34 6 -0.001493287 -0.000797138 0.000054528 35 1 0.001274370 0.000060515 -0.000309127 36 1 0.000155079 0.000435715 -0.000021654 37 1 -0.000023199 0.000206905 0.000175701 38 6 -0.000126029 0.000045641 -0.000106432 39 1 -0.000044165 -0.000148797 0.000092023 40 7 -0.000490944 0.001250303 0.000996694 41 1 -0.000165247 -0.001332954 -0.001415540 42 1 -0.000018296 -0.000442225 0.000689270 43 1 -0.000270242 0.000511862 0.000054621 44 1 -0.000006054 0.000001280 -0.000037369 45 1 0.000082873 -0.000073227 -0.000069910 46 6 -0.000717288 -0.001715833 -0.000038968 47 1 -0.000099459 0.000056489 -0.000224900 48 1 0.000783154 0.001794259 0.000308147 49 6 0.000196112 -0.000874119 0.000024174 50 6 0.000639358 0.000227960 -0.000453326 51 1 -0.000802049 -0.000074736 0.000333216 52 1 0.000011820 0.000025820 -0.000228135 53 1 0.000083149 0.000008686 0.000029819 54 6 -0.000240626 0.000489911 0.000025695 55 1 0.000022798 0.000109087 0.000343959 56 6 0.000711745 0.001726432 0.000852235 57 1 -0.000665490 -0.001659851 -0.000520936 58 1 -0.000063236 -0.000087065 -0.000283923 59 17 0.000012365 -0.000048254 -0.000026465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350900 RMS 0.000705191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13614 NET REACTION COORDINATE UP TO THIS POINT = 5.70379 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.041133 0.221158 0.314979 2 6 0 -2.267606 0.235427 -0.646271 3 6 0 -2.392744 -1.030904 -0.174523 4 6 0 -3.189896 -2.045176 -0.940525 5 6 0 -4.618296 -2.208555 -0.379122 6 6 0 -5.384716 -0.902316 -0.519533 7 1 0 -2.710904 0.441166 -1.620412 8 1 0 -3.257083 -1.764762 -1.995470 9 1 0 -2.696627 -3.018528 -0.898525 10 1 0 -5.140480 -2.988906 -0.940853 11 1 0 -4.592540 -2.545045 0.660965 12 1 0 -5.480708 -0.602976 -1.566785 13 6 0 -5.337773 1.595526 -0.155296 14 1 0 -5.473932 1.664506 -1.233632 15 1 0 -6.257681 1.931300 0.342629 16 1 0 -4.560478 2.296226 0.172587 17 6 0 -4.788238 0.066562 1.767074 18 1 0 -4.196171 0.891103 2.164505 19 1 0 -5.771536 0.120242 2.261374 20 1 0 -4.337272 -0.883937 2.040565 21 6 0 -1.740021 -1.527619 1.082303 22 1 0 -0.833449 -2.087077 0.824689 23 1 0 -1.449895 -0.731695 1.768149 24 1 0 -2.385528 -2.229325 1.619475 25 6 0 -1.443589 1.349341 -0.083270 26 1 0 -2.040340 2.267925 -0.057819 27 1 0 -1.130058 1.149136 0.946359 28 6 0 -0.182182 1.618671 -0.943812 29 1 0 0.434508 0.718770 -0.945286 30 1 0 -0.499189 1.777548 -1.985728 31 6 0 1.727227 2.739892 0.251063 32 1 0 2.210406 3.679997 0.517483 33 6 0 0.601348 2.821144 -0.475272 34 6 0 0.045050 4.155511 -0.892220 35 1 0 -0.994402 4.287209 -0.573494 36 1 0 0.622856 4.982097 -0.473046 37 1 0 0.052856 4.256182 -1.983608 38 6 0 2.444995 1.515279 0.730309 39 1 0 1.873903 0.603606 0.528882 40 7 0 -8.204614 -1.777660 0.146649 41 1 0 -8.414066 -2.448940 -0.586931 42 1 0 -8.312921 -2.266490 1.030045 43 1 0 -8.932328 -1.068988 0.108801 44 1 0 -6.467028 -1.112376 -0.175732 45 1 0 2.552261 1.577617 1.820694 46 6 0 3.844014 1.382667 0.095570 47 1 0 3.735583 1.329624 -0.991587 48 1 0 4.410327 2.302430 0.310805 49 6 0 4.627592 0.190914 0.587861 50 6 0 5.053504 0.239617 2.028049 51 1 0 4.195335 0.149049 2.703980 52 1 0 5.764873 -0.542090 2.292083 53 1 0 5.526760 1.202180 2.246353 54 6 0 4.906521 -0.812566 -0.259050 55 1 0 4.578417 -0.719125 -1.292520 56 6 0 5.652494 -2.060372 0.051058 57 1 0 5.125582 -2.946273 -0.318532 58 1 0 5.853578 -2.194754 1.112114 59 17 0 7.265665 -2.092516 -0.778403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682739 0.0705624 0.0629141 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1875.6708637293 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000023 0.000029 0.000018 Rot= 1.000000 0.000005 0.000006 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95087481 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10002282D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79270714D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001542275 0.000000847 -0.000084558 2 6 -0.000426111 0.000641427 0.000994005 3 6 -0.000083816 0.000516450 0.000200066 4 6 -0.001232433 0.001575025 -0.000018731 5 6 -0.000238422 -0.000623807 -0.000902556 6 6 -0.000149755 -0.000408430 -0.000120191 7 1 -0.000416565 0.000046869 -0.000841561 8 1 -0.000046697 0.000147875 -0.000194541 9 1 0.001284161 -0.001890497 0.000197998 10 1 0.000214870 0.000580765 0.000357979 11 1 0.000045947 -0.000116049 0.000162681 12 1 -0.000073214 0.000004108 -0.000029960 13 6 0.004090280 0.000897162 0.000278471 14 1 -0.000039573 -0.000027083 0.000257708 15 1 -0.000646309 0.000153226 0.000079289 16 1 -0.001347800 -0.001168760 -0.000863301 17 6 -0.000352443 -0.000626321 -0.000347887 18 1 0.000304457 0.000369670 0.000256478 19 1 0.000383023 0.000247345 -0.000055706 20 1 0.000007953 -0.000236079 -0.000077538 21 6 -0.000320043 0.000382938 0.000002040 22 1 0.000091054 -0.000060671 0.000067630 23 1 0.000002824 -0.000003531 -0.000068525 24 1 -0.000003220 -0.000211677 0.000237036 25 6 0.000914172 -0.000615915 0.001506462 26 1 -0.000880197 0.001105003 -0.000075576 27 1 -0.000547834 0.000025902 -0.001341552 28 6 -0.002136926 0.000288927 -0.001666885 29 1 0.000677534 -0.000767851 0.000091412 30 1 0.000790730 0.000066468 0.001894629 31 6 -0.000463311 -0.000259409 -0.000063225 32 1 0.000052208 0.000061706 0.000005939 33 6 -0.000088689 -0.000149035 0.000207142 34 6 0.000853383 0.000379717 -0.000126401 35 1 -0.000832212 -0.000067120 0.000409644 36 1 -0.000104332 -0.000382514 -0.000328327 37 1 0.000031446 0.000118718 -0.000138176 38 6 0.000026782 -0.000345966 0.000223795 39 1 0.000089965 0.000072330 -0.000117993 40 7 -0.001781205 0.000158353 -0.000063081 41 1 0.000163661 0.000545163 0.000573839 42 1 -0.000093330 0.000135505 -0.000283224 43 1 0.000779077 -0.000847760 0.000100422 44 1 0.000356808 0.000018247 -0.000100864 45 1 -0.000176885 0.000125869 -0.000205089 46 6 0.000751460 0.001611243 0.000493529 47 1 -0.000149318 0.000105568 -0.000152476 48 1 -0.000733886 -0.001843144 -0.000456161 49 6 -0.000424825 0.001034327 0.000626237 50 6 -0.000360639 -0.000211293 0.000067510 51 1 0.000308601 0.000066469 -0.000244643 52 1 0.000113697 -0.000148133 0.000064177 53 1 0.000045122 0.000238085 0.000079016 54 6 0.000249244 -0.001026050 -0.000228691 55 1 0.000178969 -0.000180806 0.000049400 56 6 -0.000939957 -0.002312596 -0.000673939 57 1 0.001080137 0.002441900 0.000771043 58 1 -0.000250393 0.000253258 -0.000289649 59 17 -0.000089502 0.000114036 -0.000094569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004090280 RMS 0.000729343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13639 NET REACTION COORDINATE UP TO THIS POINT = 5.84018 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.035223 0.220684 0.314268 2 6 0 -2.270410 0.237783 -0.645210 3 6 0 -2.394316 -1.029099 -0.173505 4 6 0 -3.190375 -2.045091 -0.940582 5 6 0 -4.618316 -2.210482 -0.380839 6 6 0 -5.383338 -0.903601 -0.519794 7 1 0 -2.714029 0.441670 -1.621222 8 1 0 -3.255250 -1.762895 -1.994116 9 1 0 -2.684465 -3.021637 -0.896447 10 1 0 -5.140677 -2.983444 -0.944953 11 1 0 -4.596109 -2.549484 0.657912 12 1 0 -5.479948 -0.604907 -1.567773 13 6 0 -5.329071 1.595475 -0.155558 14 1 0 -5.449823 1.666959 -1.234425 15 1 0 -6.265393 1.922801 0.325837 16 1 0 -4.563938 2.298542 0.183127 17 6 0 -4.787141 0.064847 1.766268 18 1 0 -4.185482 0.884252 2.163681 19 1 0 -5.766152 0.135833 2.259697 20 1 0 -4.348115 -0.890459 2.042842 21 6 0 -1.741110 -1.526401 1.082545 22 1 0 -0.839609 -2.091606 0.823692 23 1 0 -1.444367 -0.730074 1.764630 24 1 0 -2.387671 -2.223486 1.625178 25 6 0 -1.445557 1.351568 -0.082677 26 1 0 -2.044728 2.272041 -0.061111 27 1 0 -1.135812 1.151596 0.945428 28 6 0 -0.185061 1.617439 -0.943371 29 1 0 0.430895 0.716196 -0.942867 30 1 0 -0.496688 1.779674 -1.980929 31 6 0 1.726399 2.739551 0.251153 32 1 0 2.210708 3.678812 0.516374 33 6 0 0.600136 2.820326 -0.474993 34 6 0 0.044711 4.155200 -0.892940 35 1 0 -0.994526 4.286200 -0.569498 36 1 0 0.624952 4.981118 -0.477606 37 1 0 0.049148 4.257489 -1.984416 38 6 0 2.445118 1.515251 0.730582 39 1 0 1.875242 0.602252 0.527781 40 7 0 -8.207808 -1.777973 0.147893 41 1 0 -8.416226 -2.450005 -0.585315 42 1 0 -8.318183 -2.264321 1.033162 43 1 0 -8.932283 -1.067835 0.109514 44 1 0 -6.461060 -1.113273 -0.175505 45 1 0 2.550534 1.577806 1.820509 46 6 0 3.843620 1.383666 0.095419 47 1 0 3.732832 1.330782 -0.992068 48 1 0 4.412373 2.294305 0.309037 49 6 0 4.626412 0.191949 0.588371 50 6 0 5.053344 0.239713 2.027970 51 1 0 4.194215 0.147410 2.703096 52 1 0 5.765423 -0.542402 2.289834 53 1 0 5.526058 1.202967 2.247638 54 6 0 4.908364 -0.813458 -0.257904 55 1 0 4.580821 -0.720509 -1.291392 56 6 0 5.652645 -2.061367 0.050249 57 1 0 5.124103 -2.931441 -0.322972 58 1 0 5.847364 -2.197656 1.109725 59 17 0 7.265433 -2.092496 -0.778453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682995 0.0705762 0.0629249 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1875.9780519417 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000009 0.000032 -0.000084 Rot= 1.000000 0.000004 0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95093860 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.97655343D+02 **** Warning!!: The smallest alpha delta epsilon is 0.78862633D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001505174 -0.000488188 -0.000356189 2 6 -0.000857089 0.000506155 0.000178826 3 6 -0.000714898 0.000091197 0.000090329 4 6 0.002446251 -0.002448629 0.001292418 5 6 0.000909688 0.001029755 -0.000138759 6 6 0.000607728 0.000520561 -0.000678298 7 1 0.000027410 0.000011734 0.000057610 8 1 -0.000188833 -0.000018011 -0.000873896 9 1 -0.001887003 0.002710722 -0.000265282 10 1 -0.000793281 -0.001502749 -0.000850965 11 1 0.000233710 -0.000271601 0.000458957 12 1 0.000032651 0.000017795 0.000344368 13 6 0.000576497 0.000253826 0.000512208 14 1 -0.000107461 -0.000137978 -0.000637639 15 1 0.001570396 -0.000471556 -0.000653275 16 1 0.000019476 0.000289260 0.000229185 17 6 0.002061941 0.000181390 -0.000254900 18 1 0.000136718 -0.000345501 -0.000152442 19 1 -0.001536220 0.000068456 0.000667629 20 1 -0.000085545 -0.000148602 -0.000080951 21 6 -0.000782135 0.000602299 0.000309023 22 1 0.000646506 -0.000293367 -0.000110407 23 1 0.000093113 0.000080041 0.000096429 24 1 -0.000053356 -0.000005902 -0.000022219 25 6 -0.001451097 0.000763149 -0.000262111 26 1 0.000235573 -0.000312279 0.000094297 27 1 0.000061869 -0.000022666 0.000132900 28 6 -0.000023486 0.000507843 0.001430840 29 1 0.000472726 -0.000358759 -0.000004384 30 1 -0.000465993 0.000059898 -0.001084900 31 6 -0.000678855 -0.000757418 -0.000318161 32 1 0.000101837 0.000426013 0.000041920 33 6 0.000271763 -0.000230256 0.000160431 34 6 0.000002151 -0.000055052 -0.000054841 35 1 -0.000154375 0.000177323 0.000095926 36 1 -0.000003726 -0.000076627 0.000089456 37 1 -0.000061546 -0.000240759 -0.000024789 38 6 -0.000525287 -0.000391142 -0.000198104 39 1 0.000274315 0.000495800 0.000018133 40 7 -0.000958074 -0.000704314 0.000760655 41 1 -0.000031458 0.000641604 0.000748200 42 1 0.000014657 0.000221886 -0.000941954 43 1 -0.000045023 -0.000210662 -0.000213753 44 1 -0.000773073 -0.000082858 0.000237387 45 1 -0.000011458 0.000064671 0.000178765 46 6 -0.000917985 -0.002055857 -0.000510202 47 1 0.000060294 -0.000031067 0.000185600 48 1 0.000845123 0.001995950 0.000363176 49 6 0.000460865 -0.001028601 -0.000770520 50 6 -0.000583604 0.000092153 0.000318245 51 1 0.000638896 0.000100959 -0.000193885 52 1 -0.000004541 0.000014637 0.000124358 53 1 -0.000125589 -0.000144092 0.000041232 54 6 -0.000646707 0.001583555 0.000452796 55 1 0.000060715 -0.000061598 -0.000133431 56 6 0.001206614 0.003553973 0.000165144 57 1 -0.001674669 -0.003859209 -0.001411099 58 1 0.000501663 -0.000234024 0.001244483 59 17 0.000066046 -0.000073281 0.000076430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003859209 RMS 0.000809445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13754 NET REACTION COORDINATE UP TO THIS POINT = 5.97772 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.030570 0.219525 0.313699 2 6 0 -2.273374 0.239335 -0.644758 3 6 0 -2.395240 -1.028858 -0.172958 4 6 0 -3.187977 -2.045171 -0.940097 5 6 0 -4.617526 -2.210475 -0.382236 6 6 0 -5.383291 -0.903387 -0.520449 7 1 0 -2.718007 0.441659 -1.621654 8 1 0 -3.254946 -1.764074 -1.996539 9 1 0 -2.693712 -3.015984 -0.898656 10 1 0 -5.138963 -2.991261 -0.947859 11 1 0 -4.592944 -2.552527 0.656733 12 1 0 -5.478818 -0.603633 -1.567404 13 6 0 -5.322943 1.595017 -0.157144 14 1 0 -5.420323 1.665655 -1.243189 15 1 0 -6.265352 1.916000 0.305657 16 1 0 -4.568359 2.300642 0.199709 17 6 0 -4.784910 0.064120 1.766619 18 1 0 -4.172590 0.874555 2.162774 19 1 0 -5.769523 0.146869 2.258511 20 1 0 -4.358579 -0.897070 2.044229 21 6 0 -1.741599 -1.525136 1.083475 22 1 0 -0.841048 -2.095284 0.824101 23 1 0 -1.438192 -0.727533 1.761264 24 1 0 -2.389285 -2.217353 1.631522 25 6 0 -1.448775 1.353268 -0.082744 26 1 0 -2.049006 2.274017 -0.062869 27 1 0 -1.143299 1.152848 0.944637 28 6 0 -0.186175 1.617770 -0.941778 29 1 0 0.433751 0.715182 -0.938534 30 1 0 -0.496966 1.779596 -1.980344 31 6 0 1.725654 2.738455 0.250834 32 1 0 2.210131 3.679829 0.514487 33 6 0 0.599893 2.820117 -0.474492 34 6 0 0.044390 4.155029 -0.892615 35 1 0 -0.994122 4.285320 -0.562865 36 1 0 0.628266 4.979550 -0.482176 37 1 0 0.042392 4.256187 -1.985147 38 6 0 2.444334 1.514485 0.730423 39 1 0 1.875527 0.604435 0.524136 40 7 0 -8.210270 -1.777886 0.149304 41 1 0 -8.425228 -2.444074 -0.583463 42 1 0 -8.320847 -2.268319 1.029827 43 1 0 -8.934059 -1.068848 0.116159 44 1 0 -6.463351 -1.113397 -0.175084 45 1 0 2.546011 1.577927 1.820611 46 6 0 3.843454 1.382371 0.095460 47 1 0 3.729463 1.329963 -0.991801 48 1 0 4.412070 2.300652 0.306070 49 6 0 4.627117 0.191177 0.588136 50 6 0 5.052902 0.239436 2.028145 51 1 0 4.195887 0.151372 2.703333 52 1 0 5.763687 -0.543544 2.291775 53 1 0 5.526905 1.202008 2.247653 54 6 0 4.906581 -0.812377 -0.258728 55 1 0 4.585063 -0.720499 -1.293295 56 6 0 5.651594 -2.059908 0.049973 57 1 0 5.126527 -2.948010 -0.324148 58 1 0 5.849737 -2.194381 1.112309 59 17 0 7.265668 -2.092392 -0.778332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683474 0.0705875 0.0629358 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1876.0210077639 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000033 -0.000080 -0.000077 Rot= 1.000000 0.000016 0.000005 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95099330 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10018919D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79564344D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001198339 -0.000008861 0.000007172 2 6 -0.001207489 -0.000301456 -0.000262921 3 6 -0.000099606 0.000873623 0.000132573 4 6 -0.002190803 0.002876416 -0.001397253 5 6 -0.000542779 -0.001874973 -0.001174472 6 6 -0.000174303 -0.000635926 0.000235977 7 1 0.000365910 -0.000073633 0.000600552 8 1 0.000111102 -0.000071138 0.000772563 9 1 0.001855297 -0.002882933 0.000368253 10 1 0.000745230 0.001594609 0.000908685 11 1 -0.000068880 0.000247427 -0.000129441 12 1 -0.000078957 0.000030239 -0.000139778 13 6 0.003547090 -0.000590228 -0.003307757 14 1 -0.000163985 0.000125326 0.002615243 15 1 -0.001145441 0.000138871 0.000191534 16 1 0.000082025 0.000255529 -0.000157093 17 6 -0.001022009 -0.000897546 0.000278795 18 1 0.000254154 0.000353947 0.000200519 19 1 0.001487564 0.000030686 -0.000496687 20 1 -0.000253120 0.000089172 -0.000024597 21 6 0.000346623 0.000193243 0.000076380 22 1 -0.000437320 0.000212088 0.000102152 23 1 -0.000050068 0.000033564 0.000117258 24 1 0.000051445 0.000099552 -0.000227092 25 6 -0.002039546 0.001224774 -0.001220970 26 1 0.000650288 -0.000660955 0.000027887 27 1 0.000600246 -0.000044563 0.001232163 28 6 0.000906247 -0.001131230 0.001173827 29 1 -0.001145553 0.001221408 -0.000171926 30 1 -0.000239936 -0.000189503 -0.000700874 31 6 0.000524467 0.000547279 0.000075995 32 1 -0.000159380 -0.000533894 -0.000074424 33 6 -0.000596650 -0.000143102 -0.000406943 34 6 -0.000905870 -0.000637255 -0.000470950 35 1 0.000556238 0.000412028 -0.000151112 36 1 0.000128677 0.000496129 0.000378841 37 1 -0.000038527 -0.000405002 0.000590988 38 6 0.000213008 0.000796965 -0.000048703 39 1 -0.000467421 -0.000859227 0.000040666 40 7 -0.000076327 0.000608108 0.000819097 41 1 -0.000121687 -0.001081764 -0.001305522 42 1 0.000056896 -0.000545943 0.000921588 43 1 -0.000796974 0.001036257 -0.000089452 44 1 0.000489154 0.000144892 -0.000126311 45 1 0.000210943 -0.000195860 0.000176343 46 6 0.000276436 0.001503435 0.000013025 47 1 0.000259781 -0.000220929 0.000206605 48 1 -0.000718015 -0.001231473 -0.000071814 49 6 -0.000449548 0.000705837 0.000107693 50 6 0.000547988 0.000083800 -0.000200956 51 1 -0.000492754 -0.000190718 0.000358848 52 1 -0.000091190 0.000113085 0.000065964 53 1 0.000034270 -0.000083696 -0.000169596 54 6 0.000551513 -0.000979692 -0.000204886 55 1 -0.000485357 0.000330672 -0.000494899 56 6 -0.001151541 -0.003972508 -0.000397430 57 1 0.001519087 0.003815052 0.001582972 58 1 -0.000132519 -0.000032404 -0.000824440 59 17 -0.000026462 0.000282397 0.000068140 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972508 RMS 0.000933667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13635 NET REACTION COORDINATE UP TO THIS POINT = 6.11407 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.025623 0.218856 0.312950 2 6 0 -2.275939 0.240220 -0.643891 3 6 0 -2.397067 -1.027181 -0.172655 4 6 0 -3.189321 -2.044982 -0.941237 5 6 0 -4.617349 -2.212308 -0.383812 6 6 0 -5.382536 -0.904162 -0.520536 7 1 0 -2.718810 0.443617 -1.619450 8 1 0 -3.254697 -1.766549 -1.997784 9 1 0 -2.685241 -3.019823 -0.893660 10 1 0 -5.140086 -2.986306 -0.948416 11 1 0 -4.591632 -2.553507 0.656102 12 1 0 -5.478821 -0.603499 -1.567519 13 6 0 -5.314287 1.594176 -0.159666 14 1 0 -5.404162 1.670067 -1.239107 15 1 0 -6.272630 1.905027 0.289699 16 1 0 -4.570689 2.306955 0.212469 17 6 0 -4.783380 0.062171 1.766303 18 1 0 -4.157966 0.864836 2.159466 19 1 0 -5.762228 0.163667 2.259041 20 1 0 -4.373219 -0.904035 2.047317 21 6 0 -1.741843 -1.523080 1.083901 22 1 0 -0.845613 -2.098481 0.824463 23 1 0 -1.434688 -0.724713 1.760119 24 1 0 -2.392673 -2.210445 1.633021 25 6 0 -1.452169 1.355196 -0.082611 26 1 0 -2.048211 2.275439 -0.064446 27 1 0 -1.142986 1.159667 0.949275 28 6 0 -0.187076 1.617674 -0.940180 29 1 0 0.426805 0.715589 -0.935755 30 1 0 -0.500542 1.773291 -1.983678 31 6 0 1.725233 2.738223 0.250448 32 1 0 2.210248 3.677856 0.513923 33 6 0 0.598914 2.819843 -0.474280 34 6 0 0.043618 4.154368 -0.891910 35 1 0 -0.991743 4.290207 -0.562017 36 1 0 0.628431 4.980690 -0.482313 37 1 0 0.040688 4.250909 -1.984471 38 6 0 2.443556 1.514641 0.730204 39 1 0 1.874689 0.600944 0.526127 40 7 0 -8.213219 -1.777626 0.150805 41 1 0 -8.426736 -2.443943 -0.585032 42 1 0 -8.322596 -2.271227 1.030108 43 1 0 -8.939656 -1.068356 0.117546 44 1 0 -6.459795 -1.112605 -0.173771 45 1 0 2.547684 1.577431 1.820638 46 6 0 3.842758 1.383070 0.095625 47 1 0 3.732653 1.329406 -0.991408 48 1 0 4.409959 2.299008 0.309120 49 6 0 4.626306 0.191501 0.587669 50 6 0 5.053173 0.239821 2.028030 51 1 0 4.196356 0.152652 2.705081 52 1 0 5.762376 -0.543841 2.293973 53 1 0 5.529364 1.201264 2.245468 54 6 0 4.907203 -0.812924 -0.259066 55 1 0 4.579317 -0.721115 -1.294012 56 6 0 5.652959 -2.061918 0.050683 57 1 0 5.124088 -2.938519 -0.319545 58 1 0 5.853586 -2.195878 1.112481 59 17 0 7.265534 -2.092159 -0.778625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3683655 0.0705968 0.0629435 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1876.1741001789 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000016 0.000033 0.000121 Rot= 1.000000 0.000014 0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95114850 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10092732D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79408027D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001423808 -0.000328731 -0.000256216 2 6 -0.000573064 0.000912302 0.000532223 3 6 -0.000312491 -0.000327295 0.000287791 4 6 0.001464343 -0.001509395 0.000023390 5 6 0.000443657 0.000528161 0.000749512 6 6 0.000163226 -0.000132822 -0.000051309 7 1 -0.000193241 0.000016155 -0.000414549 8 1 0.000207849 -0.000018940 0.000433299 9 1 -0.000984131 0.001616269 -0.000284855 10 1 -0.000396492 -0.000876424 -0.000483023 11 1 -0.000199207 0.000186177 -0.000644942 12 1 -0.000004299 -0.000141313 0.000021147 13 6 0.001342604 0.001210013 0.003075274 14 1 0.000201522 0.000022190 -0.002089386 15 1 0.001742994 -0.000537460 -0.000550535 16 1 -0.001127370 -0.000808239 -0.000676808 17 6 0.000630734 0.000168813 -0.000311672 18 1 0.000237049 0.000001549 0.000127898 19 1 -0.000356242 0.000169933 0.000145086 20 1 0.000117818 -0.000395127 -0.000038174 21 6 -0.000316185 0.000858885 -0.000087259 22 1 -0.000011360 0.000102858 -0.000031966 23 1 -0.000130547 -0.000313501 -0.000245381 24 1 -0.000100154 -0.000201413 0.000140036 25 6 0.000378980 0.000029559 0.001534626 26 1 -0.000515388 0.000566648 -0.000069924 27 1 -0.000552876 0.000016817 -0.001384477 28 6 -0.002024902 0.000171185 -0.001649557 29 1 0.000625281 -0.000608817 0.000064428 30 1 0.000805816 0.000055641 0.001907746 31 6 -0.000091265 -0.000328306 -0.000071291 32 1 0.000102322 0.000275949 0.000073137 33 6 -0.000540979 -0.000201845 -0.000124935 34 6 0.000776707 0.000321100 -0.000543473 35 1 -0.000893055 0.000084175 0.000292179 36 1 -0.000082095 -0.000360805 -0.000252038 37 1 -0.000016263 0.000026139 0.000378271 38 6 -0.000296350 -0.000988228 -0.000067811 39 1 0.000289763 0.000673479 0.000168361 40 7 -0.001438188 0.000509301 -0.000451370 41 1 0.000169435 0.000083834 -0.000029593 42 1 -0.000133134 -0.000238958 0.000675286 43 1 0.000429001 -0.000365753 0.000169387 44 1 -0.000078027 -0.000009728 0.000001717 45 1 0.000031458 -0.000026463 -0.000083735 46 6 -0.000052198 0.000016133 0.000122046 47 1 -0.000055552 0.000071261 -0.000124899 48 1 -0.000011589 -0.000107419 -0.000030220 49 6 0.000144489 -0.000290873 0.000218893 50 6 0.000038973 -0.000194783 -0.000042475 51 1 -0.000132402 0.000057637 -0.000099625 52 1 -0.000024283 0.000053068 -0.000210472 53 1 0.000061967 0.000199249 0.000032789 54 6 -0.000159030 -0.000173424 -0.000228654 55 1 0.000358918 -0.000089824 0.000808939 56 6 0.000400483 0.001838847 0.000971235 57 1 -0.000399656 -0.001278354 -0.000465614 58 1 -0.000341280 0.000097478 -0.000719543 59 17 -0.000045899 -0.000086564 -0.000138918 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075274 RMS 0.000646404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13322 NET REACTION COORDINATE UP TO THIS POINT = 6.24730 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.019912 0.217486 0.312244 2 6 0 -2.279347 0.242153 -0.642890 3 6 0 -2.398033 -1.026916 -0.171696 4 6 0 -3.187200 -2.044898 -0.940719 5 6 0 -4.616802 -2.212497 -0.385174 6 6 0 -5.382129 -0.904830 -0.520663 7 1 0 -2.722080 0.443939 -1.619613 8 1 0 -3.248666 -1.762271 -1.993567 9 1 0 -2.687445 -3.015705 -0.897962 10 1 0 -5.137614 -2.989128 -0.953781 11 1 0 -4.595845 -2.556219 0.651679 12 1 0 -5.478013 -0.605100 -1.567819 13 6 0 -5.306840 1.594250 -0.159683 14 1 0 -5.371242 1.671880 -1.247754 15 1 0 -6.265747 1.897869 0.273409 16 1 0 -4.574208 2.306063 0.221668 17 6 0 -4.780619 0.061051 1.766113 18 1 0 -4.142939 0.854850 2.156840 19 1 0 -5.757507 0.179721 2.258378 20 1 0 -4.384626 -0.910753 2.049805 21 6 0 -1.743765 -1.521388 1.083994 22 1 0 -0.849223 -2.099914 0.823294 23 1 0 -1.432371 -0.724645 1.757945 24 1 0 -2.395891 -2.206362 1.635533 25 6 0 -1.455222 1.357539 -0.082041 26 1 0 -2.051757 2.278892 -0.067220 27 1 0 -1.150190 1.161373 0.947627 28 6 0 -0.190391 1.616350 -0.939907 29 1 0 0.424068 0.713264 -0.934475 30 1 0 -0.497496 1.776785 -1.978072 31 6 0 1.725067 2.737818 0.250092 32 1 0 2.210186 3.678914 0.512318 33 6 0 0.597019 2.818436 -0.474283 34 6 0 0.042494 4.153795 -0.892403 35 1 0 -0.994460 4.291459 -0.562267 36 1 0 0.627596 4.979019 -0.482905 37 1 0 0.040677 4.248422 -1.983489 38 6 0 2.443885 1.513897 0.730420 39 1 0 1.873507 0.603157 0.529329 40 7 0 -8.216853 -1.777693 0.151661 41 1 0 -8.426821 -2.446476 -0.583863 42 1 0 -8.328318 -2.267538 1.035651 43 1 0 -8.942549 -1.067439 0.115897 44 1 0 -6.458258 -1.112052 -0.172734 45 1 0 2.550901 1.576515 1.820608 46 6 0 3.842509 1.382705 0.095652 47 1 0 3.735985 1.329861 -0.991363 48 1 0 4.409255 2.294992 0.312803 49 6 0 4.626212 0.191266 0.588140 50 6 0 5.053260 0.239823 2.027852 51 1 0 4.196236 0.154641 2.704313 52 1 0 5.761407 -0.544505 2.292760 53 1 0 5.530544 1.202023 2.244030 54 6 0 4.907297 -0.812979 -0.258247 55 1 0 4.579309 -0.719279 -1.290962 56 6 0 5.652393 -2.060223 0.050257 57 1 0 5.124192 -2.937908 -0.322346 58 1 0 5.848957 -2.198763 1.108853 59 17 0 7.265506 -2.092118 -0.778751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684804 0.0706114 0.0629576 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1876.5584565757 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000097 0.000016 -0.000100 Rot= 1.000000 -0.000002 0.000009 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95122161 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10263912D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79605600D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446419 0.000054456 -0.000129746 2 6 -0.000879730 0.000095280 0.000348045 3 6 -0.000229032 0.000985088 0.000098856 4 6 -0.000635453 0.001243972 0.000912503 5 6 -0.000362028 -0.000894586 -0.001751066 6 6 0.000365212 -0.000256449 -0.000325505 7 1 0.000033042 -0.000038952 0.000009027 8 1 -0.000433073 0.000232655 -0.001352319 9 1 0.000897413 -0.001491290 0.000290623 10 1 0.000286303 0.000706181 0.000418050 11 1 0.000217638 -0.000204516 0.000741776 12 1 -0.000094130 0.000062288 0.000005449 13 6 0.004452547 -0.001893401 -0.004469069 14 1 -0.000516972 -0.000217847 0.002577144 15 1 -0.002885244 0.000806574 0.000719796 16 1 0.001117374 0.001090621 0.000730530 17 6 0.000798226 -0.000360304 -0.000380589 18 1 0.000339328 0.000171737 0.000191701 19 1 -0.000461715 0.000143340 0.000233480 20 1 -0.000039848 -0.000151394 -0.000061360 21 6 0.000062507 -0.000317705 0.000045719 22 1 -0.000297185 0.000163852 0.000122245 23 1 0.000057176 0.000422196 0.000319596 24 1 0.000125160 -0.000037919 -0.000048787 25 6 -0.001306961 0.000396257 -0.000598536 26 1 -0.000025479 -0.000043086 0.000051849 27 1 0.000245767 -0.000047651 0.000464563 28 6 0.000349290 0.000030654 0.002001914 29 1 0.000103357 -0.000043159 0.000013501 30 1 -0.000738510 -0.000002056 -0.001677926 31 6 -0.000814593 -0.000009848 -0.000344007 32 1 -0.000171577 -0.000346965 -0.000105737 33 6 0.000582874 -0.000031221 0.001002844 34 6 -0.000336415 -0.000363369 0.000612840 35 1 0.000187499 -0.000121345 -0.000075926 36 1 0.000165985 -0.000018363 -0.000123228 37 1 -0.000116522 0.000278406 -0.000653335 38 6 0.000005811 0.000531896 0.000094022 39 1 -0.000247837 -0.000622475 -0.000273891 40 7 -0.001586221 -0.000293439 0.001262198 41 1 0.000025580 0.000456456 0.000676132 42 1 0.000100166 0.000484368 -0.001458248 43 1 0.000522512 -0.000641018 -0.000120980 44 1 -0.000137710 -0.000041948 0.000021092 45 1 -0.000142582 0.000182830 -0.000089319 46 6 -0.000305306 -0.001489723 0.000264146 47 1 -0.000285469 0.000151172 -0.000338129 48 1 0.000688171 0.001387060 0.000062934 49 6 -0.000051937 -0.000192456 0.000244495 50 6 0.000224572 0.000560094 -0.000109974 51 1 -0.000216329 -0.000013380 0.000140972 52 1 0.000160638 -0.000093935 0.000018344 53 1 -0.000109708 -0.000353136 0.000024402 54 6 -0.000229090 0.000527513 0.000352544 55 1 0.000025225 -0.000153646 -0.000481302 56 6 -0.000157282 -0.000058610 -0.001319453 57 1 -0.000137215 -0.000492132 -0.000319529 58 1 0.000401714 0.000118983 0.001483884 59 17 -0.000036355 0.000053394 0.000050744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004469069 RMS 0.000808837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13902 NET REACTION COORDINATE UP TO THIS POINT = 6.38631 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.014600 0.217246 0.311227 2 6 0 -2.281869 0.243569 -0.642155 3 6 0 -2.399451 -1.025033 -0.170921 4 6 0 -3.187224 -2.044272 -0.940805 5 6 0 -4.617027 -2.214414 -0.386789 6 6 0 -5.381318 -0.905690 -0.520941 7 1 0 -2.723924 0.444167 -1.619487 8 1 0 -3.251063 -1.762979 -1.996949 9 1 0 -2.679998 -3.017332 -0.895104 10 1 0 -5.137868 -2.988053 -0.955987 11 1 0 -4.595289 -2.559188 0.651116 12 1 0 -5.479277 -0.606214 -1.568361 13 6 0 -5.297193 1.593249 -0.162225 14 1 0 -5.355233 1.673297 -1.243413 15 1 0 -6.283189 1.885451 0.253909 16 1 0 -4.577389 2.315434 0.237085 17 6 0 -4.778085 0.060849 1.766006 18 1 0 -4.128182 0.846590 2.156582 19 1 0 -5.756011 0.194851 2.257832 20 1 0 -4.396284 -0.917249 2.051592 21 6 0 -1.744254 -1.520581 1.084454 22 1 0 -0.854816 -2.103863 0.822342 23 1 0 -1.429578 -0.722213 1.757493 24 1 0 -2.398892 -2.202339 1.638006 25 6 0 -1.458138 1.358502 -0.081933 26 1 0 -2.056668 2.280028 -0.067888 27 1 0 -1.154287 1.161921 0.947598 28 6 0 -0.191467 1.616668 -0.938127 29 1 0 0.425674 0.712751 -0.930175 30 1 0 -0.499903 1.774071 -1.979526 31 6 0 1.723585 2.736780 0.249583 32 1 0 2.209823 3.676046 0.511010 33 6 0 0.596546 2.818783 -0.473242 34 6 0 0.041990 4.153591 -0.892397 35 1 0 -0.994679 4.291037 -0.558832 36 1 0 0.630392 4.978452 -0.487518 37 1 0 0.034700 4.248237 -1.984688 38 6 0 2.442945 1.513312 0.730278 39 1 0 1.873697 0.599453 0.528940 40 7 0 -8.219339 -1.777643 0.153296 41 1 0 -8.431155 -2.442038 -0.583755 42 1 0 -8.331718 -2.271448 1.032842 43 1 0 -8.943094 -1.067158 0.120426 44 1 0 -6.456990 -1.113245 -0.171471 45 1 0 2.549366 1.577764 1.820583 46 6 0 3.842631 1.382269 0.095708 47 1 0 3.730916 1.329208 -0.992037 48 1 0 4.408563 2.303888 0.308433 49 6 0 4.626780 0.191306 0.588683 50 6 0 5.053289 0.240143 2.028065 51 1 0 4.193464 0.151231 2.703930 52 1 0 5.762634 -0.544540 2.290201 53 1 0 5.530281 1.200471 2.246471 54 6 0 4.906552 -0.812444 -0.258407 55 1 0 4.583118 -0.718859 -1.292056 56 6 0 5.651485 -2.060411 0.049353 57 1 0 5.126070 -2.944258 -0.324346 58 1 0 5.849129 -2.194600 1.111597 59 17 0 7.265468 -2.092028 -0.778664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3684960 0.0706252 0.0629689 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1876.5557102383 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000141 -0.000056 -0.000032 Rot= 1.000000 0.000008 -0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95128307 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10187546D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79897813D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001834475 -0.000375298 0.000016704 2 6 -0.000832608 0.000372352 -0.000135654 3 6 -0.000577483 0.000038229 0.000077000 4 6 0.000952791 -0.001348093 -0.000421494 5 6 0.000573984 -0.000073769 -0.000226524 6 6 -0.000486658 -0.000047922 -0.000100494 7 1 0.000021733 -0.000008471 0.000073692 8 1 0.000086848 -0.000210279 0.000538236 9 1 -0.001046044 0.001492971 -0.000145404 10 1 -0.000124272 -0.000189828 -0.000109805 11 1 0.000031148 0.000019418 -0.000107566 12 1 0.000083969 0.000014332 0.000205892 13 6 -0.002102617 0.002064639 0.003877422 14 1 0.000341459 0.000068227 -0.002283001 15 1 0.005095807 -0.001167192 -0.001639705 16 1 -0.001437543 -0.001030327 -0.000499803 17 6 0.000144651 -0.000393677 0.000464203 18 1 -0.000257098 -0.000407472 -0.000171486 19 1 0.001008836 -0.000016263 -0.000403708 20 1 -0.000285921 0.000540369 -0.000184636 21 6 -0.000908580 0.000740940 0.000695864 22 1 0.000487631 -0.000040137 0.000032327 23 1 -0.000062104 -0.000509447 -0.000317988 24 1 0.000281830 0.000215315 -0.000159085 25 6 -0.001417072 0.001222223 -0.000555157 26 1 0.000611826 -0.000568588 0.000032583 27 1 0.000279854 0.000045232 0.000755145 28 6 0.000293467 -0.000942706 0.000366075 29 1 -0.000959253 0.001004284 -0.000063149 30 1 0.000075311 -0.000119944 0.000095514 31 6 0.000439220 -0.000684687 0.000282843 32 1 0.000190232 0.000445010 0.000108578 33 6 -0.001112721 -0.000272647 -0.000429796 34 6 -0.000846451 -0.000243451 0.000002581 35 1 0.000719472 0.000068606 -0.000086429 36 1 0.000017508 0.000182977 0.000070490 37 1 0.000028046 -0.000060938 0.000102385 38 6 -0.000210894 -0.000558747 0.000148997 39 1 0.000339578 0.000541801 0.000061552 40 7 -0.000634797 0.000197379 0.000701751 41 1 -0.000090382 -0.000298142 -0.000355290 42 1 0.000004295 -0.000104383 0.000063402 43 1 -0.000246824 0.000214669 -0.000050911 44 1 0.000322322 0.000076267 -0.000061708 45 1 -0.000170908 0.000018301 -0.000170218 46 6 0.000500402 0.002153365 -0.000090586 47 1 0.000186952 -0.000054836 0.000390989 48 1 -0.001038720 -0.002326149 -0.000390140 49 6 -0.000232223 0.000744518 -0.000192862 50 6 -0.000869075 -0.000882307 0.000565036 51 1 0.001018876 0.000176815 -0.000510132 52 1 -0.000093581 0.000053765 0.000226125 53 1 0.000003422 0.000446565 0.000086206 54 6 0.000330563 -0.000420865 0.000107329 55 1 -0.000395888 0.000143457 -0.000666861 56 6 -0.000451358 -0.001942491 0.000178590 57 1 0.000693288 0.001917936 0.000845365 58 1 -0.000068286 -0.000128815 -0.000695109 59 17 -0.000040436 0.000207906 0.000051828 ------------------------------------------------------------------- Cartesian Forces: Max 0.005095807 RMS 0.000822902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13687 NET REACTION COORDINATE UP TO THIS POINT = 6.52318 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.009627 0.216498 0.311226 2 6 0 -2.284285 0.244690 -0.641797 3 6 0 -2.400535 -1.024363 -0.170839 4 6 0 -3.186377 -2.045063 -0.941218 5 6 0 -4.615894 -2.214876 -0.388284 6 6 0 -5.381160 -0.905959 -0.520990 7 1 0 -2.725963 0.445068 -1.619029 8 1 0 -3.252218 -1.766957 -1.999411 9 1 0 -2.682765 -3.015689 -0.892315 10 1 0 -5.137592 -2.986725 -0.958062 11 1 0 -4.593656 -2.561341 0.649311 12 1 0 -5.478312 -0.605014 -1.567515 13 6 0 -5.294202 1.593187 -0.162937 14 1 0 -5.325323 1.674166 -1.252804 15 1 0 -6.267335 1.881604 0.236671 16 1 0 -4.583691 2.316266 0.252288 17 6 0 -4.776406 0.059242 1.765789 18 1 0 -4.113534 0.834006 2.155097 19 1 0 -5.749411 0.212609 2.256523 20 1 0 -4.411000 -0.923808 2.052165 21 6 0 -1.745208 -1.518902 1.085205 22 1 0 -0.854710 -2.104031 0.823537 23 1 0 -1.428497 -0.721004 1.756906 24 1 0 -2.400987 -2.197650 1.638983 25 6 0 -1.461153 1.360733 -0.081742 26 1 0 -2.056291 2.281915 -0.070125 27 1 0 -1.156859 1.169055 0.951943 28 6 0 -0.192457 1.615978 -0.936524 29 1 0 0.416717 0.712265 -0.925442 30 1 0 -0.502454 1.767579 -1.981407 31 6 0 1.723658 2.736313 0.249825 32 1 0 2.209876 3.677045 0.510091 33 6 0 0.595498 2.818006 -0.472898 34 6 0 0.041547 4.152916 -0.892350 35 1 0 -0.989144 4.295709 -0.550962 36 1 0 0.636005 4.977942 -0.495331 37 1 0 0.025635 4.246094 -1.985430 38 6 0 2.442806 1.513290 0.730427 39 1 0 1.875330 0.600618 0.525213 40 7 0 -8.222095 -1.777361 0.154362 41 1 0 -8.435620 -2.437663 -0.585580 42 1 0 -8.334818 -2.277670 1.027847 43 1 0 -8.946874 -1.069566 0.126902 44 1 0 -6.453475 -1.112080 -0.170917 45 1 0 2.543965 1.577970 1.820276 46 6 0 3.841786 1.383158 0.095566 47 1 0 3.727974 1.329767 -0.991640 48 1 0 4.410110 2.294793 0.305917 49 6 0 4.625955 0.191851 0.588045 50 6 0 5.053086 0.239563 2.028101 51 1 0 4.195958 0.155445 2.703324 52 1 0 5.761322 -0.545429 2.292735 53 1 0 5.530451 1.201029 2.246698 54 6 0 4.907426 -0.812677 -0.258841 55 1 0 4.581312 -0.721631 -1.294859 56 6 0 5.652504 -2.061549 0.049910 57 1 0 5.124478 -2.935066 -0.322824 58 1 0 5.850478 -2.194783 1.112068 59 17 0 7.265474 -2.091839 -0.778731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685261 0.0706328 0.0629761 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1876.8140680137 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000087 0.000026 -0.000076 Rot= 1.000000 0.000018 0.000005 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95131573 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10208203D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79813606D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062781 -0.000067674 -0.000403129 2 6 -0.000730088 0.000664447 0.000362923 3 6 -0.000388411 -0.000024462 -0.000047112 4 6 -0.000342766 0.000688128 -0.001202041 5 6 0.000099781 0.000264744 0.000190453 6 6 0.001136656 0.000000295 0.000101192 7 1 -0.000011270 0.000009431 -0.000089919 8 1 0.000518334 -0.000176487 0.001378660 9 1 0.000279141 -0.000446682 -0.000157138 10 1 -0.000180639 -0.000558906 -0.000283275 11 1 -0.000112348 0.000109603 -0.000228514 12 1 -0.000015306 -0.000018132 -0.000146933 13 6 0.009360727 -0.000273085 -0.003904002 14 1 -0.000333373 0.000068947 0.002997703 15 1 -0.005737159 0.001222902 0.001583408 16 1 -0.000886768 -0.001246329 -0.001110237 17 6 0.001094532 -0.000224414 -0.000188162 18 1 0.000046713 -0.000109060 -0.000123983 19 1 -0.000315425 0.000022345 0.000231099 20 1 -0.000123379 -0.000012685 0.000112504 21 6 0.000124547 0.000357491 -0.000217538 22 1 -0.000525188 0.000430966 0.000225976 23 1 -0.000068162 -0.000120786 -0.000161504 24 1 0.000032951 -0.000305801 0.000204460 25 6 -0.000227967 0.000303987 0.001333359 26 1 -0.000356755 0.000398166 -0.000099194 27 1 -0.000404204 -0.000031385 -0.001182458 28 6 -0.002477219 0.000745415 -0.001286278 29 1 0.001247933 -0.001187654 0.000036614 30 1 0.000802656 0.000139720 0.001797730 31 6 -0.000312610 0.000143596 -0.000359117 32 1 -0.000069931 -0.000168769 -0.000003920 33 6 -0.000166077 -0.000205337 -0.000364165 34 6 0.000690454 0.000175776 -0.000761008 35 1 -0.000856431 0.000171979 0.000369879 36 1 -0.000072326 -0.000136750 0.000043457 37 1 0.000064823 -0.000318152 0.000559900 38 6 -0.000233007 0.000191353 -0.000320033 39 1 -0.000106904 -0.000081534 0.000103439 40 7 -0.000004362 -0.000050674 -0.000632649 41 1 0.000010669 -0.000334518 -0.000759759 42 1 -0.000023981 -0.000824377 0.001835945 43 1 -0.000993039 0.001187782 -0.000074674 44 1 -0.000561904 -0.000063044 0.000230440 45 1 0.000280908 -0.000185221 0.000390439 46 6 -0.001020085 -0.001962484 -0.000534551 47 1 0.000242455 -0.000161888 0.000190555 48 1 0.000812935 0.001976937 0.000560594 49 6 0.000151901 -0.000640905 -0.000523464 50 6 0.000559343 0.000456743 -0.000408484 51 1 -0.000577263 -0.000219771 0.000475322 52 1 -0.000126349 0.000122337 -0.000023248 53 1 -0.000022039 -0.000230098 -0.000189644 54 6 -0.000357733 0.000310993 -0.000657660 55 1 0.000262085 0.000097271 0.001124326 56 6 0.001009198 0.002873031 0.001375573 57 1 -0.001025559 -0.002464021 -0.000705390 58 1 -0.000120991 -0.000233324 -0.000649371 59 17 -0.000004508 -0.000049976 -0.000017395 ------------------------------------------------------------------- Cartesian Forces: Max 0.009360727 RMS 0.001134600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13530 NET REACTION COORDINATE UP TO THIS POINT = 6.65848 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.006346 0.215738 0.310556 2 6 0 -2.286814 0.245943 -0.641016 3 6 0 -2.401520 -1.024571 -0.170438 4 6 0 -3.186286 -2.045077 -0.941620 5 6 0 -4.615677 -2.214766 -0.389294 6 6 0 -5.380050 -0.905696 -0.521163 7 1 0 -2.728254 0.444876 -1.619342 8 1 0 -3.244973 -1.764458 -1.994793 9 1 0 -2.686434 -3.014393 -0.895834 10 1 0 -5.136599 -2.989194 -0.960439 11 1 0 -4.593055 -2.562193 0.648030 12 1 0 -5.477427 -0.604945 -1.567766 13 6 0 -5.284243 1.593018 -0.163732 14 1 0 -5.309965 1.675897 -1.247742 15 1 0 -6.286270 1.875490 0.220927 16 1 0 -4.584331 2.311506 0.251916 17 6 0 -4.774411 0.058155 1.765461 18 1 0 -4.095266 0.821173 2.148298 19 1 0 -5.742391 0.232107 2.259032 20 1 0 -4.427805 -0.930276 2.056269 21 6 0 -1.745844 -1.517728 1.085699 22 1 0 -0.857710 -2.105840 0.824524 23 1 0 -1.425321 -0.720267 1.755144 24 1 0 -2.402509 -2.194991 1.642159 25 6 0 -1.463620 1.362751 -0.081118 26 1 0 -2.057303 2.284767 -0.072785 27 1 0 -1.161481 1.172065 0.951791 28 6 0 -0.195158 1.615206 -0.935824 29 1 0 0.418032 0.709998 -0.922863 30 1 0 -0.499173 1.770114 -1.976483 31 6 0 1.723213 2.736145 0.249434 32 1 0 2.209581 3.677101 0.509107 33 6 0 0.594333 2.817317 -0.472934 34 6 0 0.041195 4.152615 -0.892115 35 1 0 -0.987769 4.298074 -0.543633 36 1 0 0.639602 4.977335 -0.499895 37 1 0 0.019871 4.242857 -1.984909 38 6 0 2.442228 1.513226 0.730221 39 1 0 1.874527 0.601590 0.524700 40 7 0 -8.224542 -1.777963 0.155157 41 1 0 -8.434626 -2.438695 -0.587435 42 1 0 -8.338771 -2.277457 1.032875 43 1 0 -8.952926 -1.067985 0.124490 44 1 0 -6.452836 -1.111837 -0.167718 45 1 0 2.543359 1.576392 1.820251 46 6 0 3.841346 1.382065 0.095759 47 1 0 3.730804 1.329167 -0.990949 48 1 0 4.408702 2.297059 0.308589 49 6 0 4.625811 0.191323 0.587804 50 6 0 5.053087 0.239917 2.027911 51 1 0 4.196359 0.156440 2.704862 52 1 0 5.759384 -0.545428 2.294645 53 1 0 5.531526 1.201277 2.244498 54 6 0 4.906469 -0.812543 -0.259105 55 1 0 4.578394 -0.719578 -1.292704 56 6 0 5.652537 -2.060132 0.050403 57 1 0 5.124556 -2.942481 -0.320005 58 1 0 5.852380 -2.197513 1.109882 59 17 0 7.265477 -2.091693 -0.778949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685903 0.0706462 0.0629877 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1876.9869931542 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000027 -0.000040 0.000036 Rot= 1.000000 0.000009 0.000006 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95141948 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10764315D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80164600D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001490651 -0.000263520 -0.000000288 2 6 -0.000938947 -0.000135346 0.000279709 3 6 -0.000016621 0.000848551 0.000188556 4 6 -0.000527234 0.001751025 0.001097891 5 6 -0.000375286 -0.000892803 -0.000683697 6 6 -0.000172140 -0.000388576 0.000073604 7 1 0.000167342 0.000036410 0.000299078 8 1 -0.000422130 0.000418640 -0.001542879 9 1 0.001444681 -0.002057059 0.000305981 10 1 0.000253846 0.000606947 0.000437082 11 1 -0.000083818 0.000145952 -0.000289411 12 1 -0.000130431 -0.000037361 -0.000083548 13 6 -0.005422874 -0.001719383 0.000066113 14 1 0.000060385 -0.000116776 -0.001194425 15 1 0.005506034 -0.001252160 -0.001505007 16 1 0.002111827 0.003118217 0.002121648 17 6 0.000823559 -0.000409467 -0.000229510 18 1 0.000205340 0.000206329 0.000239021 19 1 -0.000288146 0.000245385 0.000130603 20 1 0.000075635 -0.000084626 -0.000106340 21 6 -0.000416596 -0.000323167 0.000009701 22 1 -0.000278028 0.000286286 0.000050345 23 1 -0.000072675 0.000199770 0.000087079 24 1 0.000332053 0.000169748 -0.000085062 25 6 -0.000823754 0.000023466 0.000113041 26 1 -0.000461690 0.000372955 -0.000004543 27 1 -0.000067154 -0.000118772 -0.000313614 28 6 0.000725221 -0.000630406 0.001752753 29 1 -0.000336649 0.000539325 -0.000102787 30 1 -0.000483336 0.000037156 -0.001233064 31 6 -0.000569461 0.000152871 -0.000499880 32 1 -0.000093076 -0.000236927 -0.000078327 33 6 0.000275990 -0.000210425 0.000273347 34 6 0.000179142 0.000166666 -0.000229244 35 1 -0.000334345 0.000169529 0.000021239 36 1 -0.000127593 -0.000257581 -0.000016520 37 1 -0.000067852 -0.000178138 0.000316539 38 6 -0.000088841 0.000140071 -0.000337658 39 1 -0.000355462 -0.000495660 0.000022284 40 7 -0.002655300 0.000797292 0.000732654 41 1 0.000130730 0.000265454 0.000560690 42 1 0.000085625 0.000400615 -0.001038179 43 1 0.001548487 -0.001446859 0.000106976 44 1 0.000070566 0.000056472 -0.000209228 45 1 0.000287269 -0.000066748 0.000310091 46 6 -0.000123880 -0.000084414 0.000340745 47 1 -0.000064431 -0.000055756 -0.000322100 48 1 0.000165045 0.000411109 0.000125081 49 6 -0.000052830 -0.000120471 0.000430929 50 6 0.000118082 0.000478913 -0.000138590 51 1 -0.000366968 0.000001782 0.000054819 52 1 0.000228921 -0.000102125 -0.000140544 53 1 -0.000040819 -0.000254162 -0.000077027 54 6 -0.000055568 -0.000229509 0.000147416 55 1 0.000170951 -0.000157789 0.000087532 56 6 -0.000685520 -0.001332997 -0.001116357 57 1 0.000621872 0.001214689 0.000223176 58 1 -0.000005548 0.000332316 0.000655477 59 17 -0.000074250 0.000065040 -0.000083371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506034 RMS 0.000888752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13276 NET REACTION COORDINATE UP TO THIS POINT = 6.79125 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.002120 0.214885 0.310253 2 6 0 -2.288493 0.246380 -0.640400 3 6 0 -2.402767 -1.022808 -0.169835 4 6 0 -3.185986 -2.043903 -0.941636 5 6 0 -4.616158 -2.216359 -0.390599 6 6 0 -5.379911 -0.906750 -0.520861 7 1 0 -2.729832 0.447213 -1.616770 8 1 0 -3.243693 -1.761746 -1.995811 9 1 0 -2.669379 -3.017465 -0.893566 10 1 0 -5.136504 -2.987953 -0.962923 11 1 0 -4.595944 -2.564826 0.644926 12 1 0 -5.478724 -0.606436 -1.567971 13 6 0 -5.281321 1.591432 -0.166577 14 1 0 -5.287691 1.678690 -1.251502 15 1 0 -6.271442 1.867168 0.204098 16 1 0 -4.589677 2.324204 0.274662 17 6 0 -4.771673 0.057671 1.765622 18 1 0 -4.076638 0.809002 2.145572 19 1 0 -5.738116 0.252238 2.259802 20 1 0 -4.443791 -0.937048 2.058214 21 6 0 -1.746751 -1.516811 1.085855 22 1 0 -0.862995 -2.108234 0.824492 23 1 0 -1.422501 -0.717471 1.752822 24 1 0 -2.403477 -2.189397 1.646850 25 6 0 -1.466012 1.363717 -0.081079 26 1 0 -2.065093 2.286823 -0.076057 27 1 0 -1.167984 1.171931 0.950165 28 6 0 -0.195565 1.615389 -0.934186 29 1 0 0.419576 0.710229 -0.919811 30 1 0 -0.499491 1.769740 -1.976272 31 6 0 1.722193 2.735442 0.248376 32 1 0 2.209902 3.674300 0.507160 33 6 0 0.594093 2.817405 -0.472954 34 6 0 0.040633 4.152750 -0.891720 35 1 0 -0.988412 4.299642 -0.537615 36 1 0 0.642129 4.976076 -0.503259 37 1 0 0.014089 4.239316 -1.983836 38 6 0 2.441417 1.512601 0.729787 39 1 0 1.872958 0.597016 0.529146 40 7 0 -8.227110 -1.777777 0.155986 41 1 0 -8.437929 -2.437082 -0.587013 42 1 0 -8.341222 -2.278162 1.033663 43 1 0 -8.951780 -1.067551 0.126703 44 1 0 -6.453115 -1.112059 -0.167022 45 1 0 2.548432 1.576380 1.820503 46 6 0 3.841456 1.382101 0.095950 47 1 0 3.733812 1.327569 -0.991510 48 1 0 4.405376 2.303756 0.311507 49 6 0 4.626089 0.191234 0.588336 50 6 0 5.052963 0.240319 2.027860 51 1 0 4.195625 0.156934 2.705427 52 1 0 5.759866 -0.545703 2.294047 53 1 0 5.533537 1.199705 2.242795 54 6 0 4.906281 -0.812741 -0.258653 55 1 0 4.579833 -0.717879 -1.290940 56 6 0 5.652168 -2.060567 0.049719 57 1 0 5.125472 -2.943112 -0.320397 58 1 0 5.852085 -2.195752 1.110475 59 17 0 7.265444 -2.091602 -0.779127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686219 0.0706540 0.0629943 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1877.0784727755 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000173 0.000060 0.000075 Rot= 1.000000 -0.000000 0.000002 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95143700 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10641194D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80279591D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365219 -0.000231801 -0.000398605 2 6 -0.000365924 0.001196214 0.000443625 3 6 -0.000539345 -0.000401101 0.000618267 4 6 0.003104044 -0.003888405 0.000973981 5 6 0.000597605 -0.000264550 -0.001038192 6 6 -0.000316237 -0.000180689 -0.000180577 7 1 -0.000248040 -0.000078829 -0.000607355 8 1 -0.000374294 -0.000102721 -0.000729815 9 1 -0.002959624 0.003948441 -0.000330004 10 1 -0.000159980 -0.000185180 -0.000157642 11 1 0.000135960 -0.000175469 0.000567262 12 1 -0.000030118 -0.000000678 0.000215626 13 6 0.009699507 0.002250422 0.001175553 14 1 0.000073520 0.000034432 -0.000313328 15 1 -0.004810457 0.000918330 0.001394359 16 1 -0.002730140 -0.003355705 -0.002401866 17 6 -0.000146285 -0.000132890 0.000311461 18 1 -0.000257077 -0.000160067 0.000068633 19 1 0.001095410 0.000031581 -0.000415301 20 1 0.000011650 0.000216488 -0.000085048 21 6 -0.000820327 0.001191134 0.000652018 22 1 0.000656417 -0.000173018 -0.000193542 23 1 -0.000085143 -0.000354528 -0.000247772 24 1 -0.000058707 -0.000025561 -0.000117027 25 6 -0.002445184 0.001794722 -0.001327880 26 1 0.001189371 -0.001453220 0.000127777 27 1 0.000526966 0.000035964 0.001259825 28 6 0.000416214 -0.001015446 0.000977872 29 1 -0.000975668 0.001001321 -0.000115099 30 1 -0.000195890 -0.000178576 -0.000521825 31 6 0.000287280 -0.000885312 0.000173761 32 1 0.000282080 0.000638838 0.000128963 33 6 -0.000877054 -0.000138342 -0.000064405 34 6 -0.001086966 -0.000336543 0.000544725 35 1 0.000919365 0.000055542 -0.000411110 36 1 0.000015191 0.000178304 0.000040887 37 1 -0.000097379 0.000073841 -0.000173874 38 6 -0.000340560 -0.001438961 0.000235946 39 1 0.000539108 0.001079043 0.000110440 40 7 -0.001027078 -0.000606948 0.001400791 41 1 0.000028212 0.000031665 0.000303314 42 1 0.000133603 0.000582724 -0.001381292 43 1 -0.000009547 0.000027510 0.000022932 44 1 0.000463599 0.000108586 -0.000167047 45 1 -0.000237975 0.000124396 -0.000438831 46 6 0.000641537 0.001778456 0.000305201 47 1 -0.000155923 0.000257527 0.000029900 48 1 -0.000751120 -0.002141861 -0.000545350 49 6 -0.000128431 0.000303434 0.000381821 50 6 0.000086382 -0.000684156 0.000305878 51 1 0.000164064 0.000132661 -0.000220302 52 1 -0.000184782 0.000149692 -0.000143327 53 1 0.000063475 0.000443245 0.000174051 54 6 0.000222927 -0.000130480 0.000768758 55 1 -0.000199372 -0.000149944 -0.000946740 56 6 -0.000284420 -0.000951250 -0.000109137 57 1 0.000382653 0.000986145 0.000177357 58 1 -0.000105818 0.000155683 -0.000020390 59 17 -0.000096493 0.000095894 -0.000088302 ------------------------------------------------------------------- Cartesian Forces: Max 0.009699507 RMS 0.001221317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13401 NET REACTION COORDINATE UP TO THIS POINT = 6.92526 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.998319 0.214545 0.309286 2 6 0 -2.290980 0.248221 -0.639995 3 6 0 -2.403187 -1.022723 -0.169281 4 6 0 -3.183587 -2.044835 -0.941377 5 6 0 -4.615211 -2.217078 -0.391884 6 6 0 -5.380188 -0.907268 -0.521135 7 1 0 -2.732177 0.446148 -1.618622 8 1 0 -3.248013 -1.765234 -2.000291 9 1 0 -2.683928 -3.011600 -0.894778 10 1 0 -5.135501 -2.988662 -0.965591 11 1 0 -4.595302 -2.566901 0.644191 12 1 0 -5.479883 -0.607024 -1.568036 13 6 0 -5.272779 1.592540 -0.165644 14 1 0 -5.262806 1.680113 -1.253130 15 1 0 -6.286711 1.857555 0.188720 16 1 0 -4.594514 2.321732 0.279734 17 6 0 -4.770380 0.057249 1.765212 18 1 0 -4.062926 0.799088 2.145181 19 1 0 -5.731147 0.271226 2.259484 20 1 0 -4.456351 -0.943018 2.059524 21 6 0 -1.747818 -1.515502 1.086494 22 1 0 -0.862010 -2.107392 0.823605 23 1 0 -1.422296 -0.716736 1.752558 24 1 0 -2.405549 -2.187873 1.647279 25 6 0 -1.469315 1.364973 -0.081475 26 1 0 -2.062358 2.286033 -0.075288 27 1 0 -1.169881 1.175102 0.952367 28 6 0 -0.196680 1.614728 -0.933132 29 1 0 0.410827 0.710617 -0.919035 30 1 0 -0.502014 1.764944 -1.978300 31 6 0 1.722235 2.734766 0.248233 32 1 0 2.209957 3.676444 0.505179 33 6 0 0.592802 2.816519 -0.472633 34 6 0 0.039439 4.152099 -0.891558 35 1 0 -0.985389 4.304917 -0.535523 36 1 0 0.644093 4.974933 -0.506897 37 1 0 0.008777 4.235774 -1.983992 38 6 0 2.441691 1.511791 0.730258 39 1 0 1.871996 0.600803 0.531090 40 7 0 -8.229246 -1.777823 0.157049 41 1 0 -8.442441 -2.433951 -0.587888 42 1 0 -8.345025 -2.283356 1.027932 43 1 0 -8.953138 -1.068193 0.132267 44 1 0 -6.450369 -1.111831 -0.167775 45 1 0 2.550128 1.576918 1.820639 46 6 0 3.840845 1.382677 0.095661 47 1 0 3.732730 1.329092 -0.991732 48 1 0 4.406112 2.296678 0.311257 49 6 0 4.625572 0.191635 0.588501 50 6 0 5.053096 0.240351 2.027956 51 1 0 4.194367 0.156410 2.704244 52 1 0 5.759878 -0.545640 2.291405 53 1 0 5.533016 1.200802 2.243822 54 6 0 4.906984 -0.812743 -0.258244 55 1 0 4.582321 -0.720662 -1.293077 56 6 0 5.652014 -2.060676 0.049480 57 1 0 5.125227 -2.935189 -0.324300 58 1 0 5.847951 -2.194021 1.111024 59 17 0 7.265198 -2.091485 -0.779090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686691 0.0706658 0.0630051 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1877.2908088544 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000152 -0.000012 -0.000171 Rot= 1.000000 0.000006 0.000004 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95158361 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10879461D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80270076D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001772423 -0.000167087 0.000211659 2 6 -0.001165410 -0.000371021 -0.000125632 3 6 -0.000314191 0.000720581 -0.000257863 4 6 -0.002970108 0.003402280 -0.002348864 5 6 0.000088860 0.000009330 -0.000475907 6 6 0.000535006 -0.000073033 -0.000350802 7 1 0.000193954 -0.000090604 0.000289886 8 1 0.000445721 -0.000259986 0.001969357 9 1 0.002204065 -0.003318750 0.000275971 10 1 0.000096148 0.000126278 0.000083214 11 1 0.000029428 0.000011239 0.000020097 12 1 0.000102054 0.000051481 0.000076260 13 6 -0.001059287 -0.000080092 -0.001320379 14 1 -0.000283932 -0.000006545 0.001252873 15 1 0.003327927 -0.000566322 -0.001214984 16 1 0.000043704 0.000521269 0.000557576 17 6 0.001481691 -0.000572051 0.000605593 18 1 -0.000689570 -0.000737605 -0.000501944 19 1 0.000347596 -0.000177766 -0.000112590 20 1 -0.000448292 0.001152124 -0.000176980 21 6 0.000220016 -0.000037959 0.000199146 22 1 -0.000579435 0.000421610 0.000260766 23 1 -0.000097131 -0.000037926 -0.000016089 24 1 0.000285480 0.000072019 -0.000181138 25 6 0.000105131 0.000005781 0.000656333 26 1 -0.000704586 0.001015399 -0.000114042 27 1 0.000008607 -0.000030488 -0.000229766 28 6 -0.002520652 0.000995419 -0.000870988 29 1 0.001370073 -0.001539323 0.000213015 30 1 0.000377835 0.000117807 0.001074734 31 6 0.000042121 0.000372661 0.000081324 32 1 -0.000220201 -0.000615204 -0.000078617 33 6 -0.000215526 -0.000126839 0.000291316 34 6 0.000406618 -0.000357417 -0.000155443 35 1 -0.000610068 -0.000114624 0.000226671 36 1 0.000148663 0.000145869 -0.000090144 37 1 0.000025449 0.000154798 -0.000061371 38 6 0.000314231 0.001129950 0.000516139 39 1 -0.000288151 -0.000914519 -0.000337703 40 7 -0.000455532 -0.000391883 -0.000733817 41 1 0.000090233 0.000171510 -0.000147404 42 1 0.000039498 -0.000516957 0.001282765 43 1 -0.000665101 0.000754460 -0.000058490 44 1 -0.000304881 -0.000130063 0.000254973 45 1 -0.000319958 0.000133299 -0.000355488 46 6 -0.000471362 -0.001588625 -0.000200343 47 1 -0.000095009 0.000106351 -0.000001020 48 1 0.000578515 0.001118526 0.000124448 49 6 -0.000025709 -0.000244149 -0.000425720 50 6 -0.000484022 0.000106956 0.000073132 51 1 0.000499265 0.000065743 -0.000162166 52 1 0.000098921 -0.000098742 0.000218204 53 1 -0.000112755 -0.000074778 0.000071800 54 6 -0.000184074 0.000545222 -0.000299992 55 1 -0.000108014 0.000155864 0.000173609 56 6 0.000888796 0.002093779 0.000845108 57 1 -0.000981428 -0.002096746 -0.000550669 58 1 0.000203384 -0.000394271 -0.000042166 59 17 0.000002974 0.000053770 0.000092554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402280 RMS 0.000818995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13156 NET REACTION COORDINATE UP TO THIS POINT = 7.05682 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.992222 0.213155 0.309157 2 6 0 -2.293834 0.248837 -0.639245 3 6 0 -2.405529 -1.021492 -0.168997 4 6 0 -3.185751 -2.044920 -0.942688 5 6 0 -4.615032 -2.217593 -0.393785 6 6 0 -5.378492 -0.907380 -0.521431 7 1 0 -2.732798 0.445605 -1.618697 8 1 0 -3.244847 -1.765446 -1.997837 9 1 0 -2.674073 -3.016427 -0.891285 10 1 0 -5.135962 -2.986514 -0.967970 11 1 0 -4.594699 -2.568305 0.642442 12 1 0 -5.477550 -0.605328 -1.567412 13 6 0 -5.264932 1.591493 -0.168057 14 1 0 -5.246677 1.682339 -1.252712 15 1 0 -6.274304 1.855788 0.175644 16 1 0 -4.592529 2.319278 0.282572 17 6 0 -4.766864 0.055716 1.765232 18 1 0 -4.048679 0.786237 2.140195 19 1 0 -5.721063 0.286905 2.259688 20 1 0 -4.469210 -0.945793 2.062599 21 6 0 -1.748941 -1.513278 1.087132 22 1 0 -0.863071 -2.102911 0.824918 23 1 0 -1.426156 -0.714073 1.753764 24 1 0 -2.405996 -2.185912 1.645690 25 6 0 -1.472499 1.367459 -0.080610 26 1 0 -2.066830 2.290581 -0.081117 27 1 0 -1.173055 1.182915 0.956275 28 6 0 -0.199963 1.613581 -0.931484 29 1 0 0.414360 0.706660 -0.910388 30 1 0 -0.501756 1.762002 -1.976275 31 6 0 1.721802 2.734653 0.248288 32 1 0 2.210728 3.674240 0.504084 33 6 0 0.591219 2.816184 -0.471509 34 6 0 0.038892 4.151497 -0.891451 35 1 0 -0.984833 4.306848 -0.530583 36 1 0 0.647501 4.975904 -0.512940 37 1 0 0.001559 4.232980 -1.984252 38 6 0 2.441486 1.512171 0.730496 39 1 0 1.873983 0.597771 0.527913 40 7 0 -8.232662 -1.778039 0.158201 41 1 0 -8.442806 -2.433517 -0.587347 42 1 0 -8.349396 -2.282950 1.030993 43 1 0 -8.957620 -1.068054 0.131516 44 1 0 -6.447503 -1.111657 -0.165752 45 1 0 2.544575 1.577250 1.820214 46 6 0 3.840766 1.381696 0.095870 47 1 0 3.728885 1.329990 -0.991155 48 1 0 4.407910 2.296596 0.308170 49 6 0 4.625584 0.191178 0.587966 50 6 0 5.052990 0.240101 2.027781 51 1 0 4.194915 0.157670 2.703241 52 1 0 5.759340 -0.545895 2.292778 53 1 0 5.532058 1.201006 2.244734 54 6 0 4.905651 -0.812275 -0.259224 55 1 0 4.578964 -0.720645 -1.293976 56 6 0 5.652167 -2.059729 0.050129 57 1 0 5.126824 -2.945556 -0.321619 58 1 0 5.851336 -2.193706 1.111479 59 17 0 7.265499 -2.091261 -0.779166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3687365 0.0706799 0.0630180 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1877.5294475961 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000174 -0.000020 0.000007 Rot= 1.000000 0.000032 0.000003 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95172047 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10900138D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80691351D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001389128 -0.000008900 -0.000392847 2 6 -0.000715086 0.000725707 0.000145384 3 6 -0.000499132 -0.000302255 0.000076966 4 6 0.002251124 -0.001758916 0.000927402 5 6 0.000109736 -0.000070915 0.000200128 6 6 0.000343642 -0.000026935 0.000039576 7 1 0.000051176 0.000105181 0.000121605 8 1 0.000052361 0.000061187 -0.000477287 9 1 -0.001338957 0.002042724 -0.000341910 10 1 -0.000298268 -0.000591764 -0.000256709 11 1 -0.000033466 0.000059362 -0.000287440 12 1 -0.000057855 -0.000018797 -0.000197443 13 6 0.002332700 -0.001852728 -0.001262035 14 1 -0.000113358 -0.000280247 -0.000429948 15 1 -0.001145052 0.000284220 0.000392531 16 1 0.001214343 0.001595436 0.001192197 17 6 0.001152349 -0.000019224 -0.000746373 18 1 0.000369505 0.000345197 0.000176644 19 1 -0.000853582 0.000161560 0.000364922 20 1 0.000145889 -0.000527705 0.000133263 21 6 -0.000459069 0.000781470 -0.000274587 22 1 0.000096729 0.000039205 0.000024670 23 1 -0.000025980 0.000046104 -0.000009770 24 1 -0.000166110 -0.000504157 0.000369448 25 6 -0.000820497 0.000601267 0.001174069 26 1 0.000100390 -0.000299102 0.000086215 27 1 -0.000607426 0.000011611 -0.001464493 28 6 0.001185624 -0.001467937 0.000667274 29 1 -0.001336542 0.001591729 -0.000243122 30 1 0.000188690 -0.000018900 0.000201352 31 6 -0.000713202 -0.000676509 -0.000585240 32 1 0.000077755 0.000362126 0.000080089 33 6 -0.000045671 -0.000347867 0.000159558 34 6 0.000037331 0.000471176 -0.000065983 35 1 -0.000056504 -0.000066880 0.000124135 36 1 -0.000329631 -0.000526148 -0.000247586 37 1 0.000124741 0.000027377 0.000161763 38 6 -0.000450818 -0.000487884 -0.000429846 39 1 0.000186167 0.000451181 0.000116798 40 7 -0.000892585 0.000236033 0.000658765 41 1 -0.000097640 -0.000286092 -0.000327830 42 1 0.000084655 -0.000007171 0.000017586 43 1 0.000009043 0.000073236 -0.000010854 44 1 -0.000286347 0.000038284 0.000079781 45 1 0.000126713 -0.000007977 0.000352166 46 6 -0.000438953 -0.000170864 -0.000069741 47 1 0.000103561 -0.000214922 -0.000084910 48 1 0.000202006 0.000585228 0.000235969 49 6 -0.000231446 0.000263628 0.000104618 50 6 0.000067094 0.000355728 -0.000265619 51 1 -0.000155288 -0.000123698 0.000203499 52 1 0.000066834 -0.000027437 0.000109824 53 1 -0.000043594 -0.000219351 -0.000129785 54 6 0.000086690 -0.000869368 -0.000630746 55 1 0.000114425 0.000054177 0.000522734 56 6 -0.000854424 -0.002267602 -0.000670142 57 1 0.000932631 0.002433219 0.000923617 58 1 -0.000069321 0.000038334 -0.000270393 59 17 -0.000067229 0.000206566 0.000028092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433219 RMS 0.000660943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13491 NET REACTION COORDINATE UP TO THIS POINT = 7.19174 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.986926 0.212561 0.308218 2 6 0 -2.296802 0.250210 -0.638869 3 6 0 -2.406634 -1.021562 -0.168577 4 6 0 -3.183631 -2.044425 -0.942663 5 6 0 -4.614802 -2.218207 -0.394670 6 6 0 -5.378109 -0.907780 -0.521715 7 1 0 -2.734509 0.446915 -1.617938 8 1 0 -3.239835 -1.761826 -1.996110 9 1 0 -2.679288 -3.011550 -0.897004 10 1 0 -5.135374 -2.992434 -0.968678 11 1 0 -4.592509 -2.569784 0.641130 12 1 0 -5.478051 -0.605626 -1.567695 13 6 0 -5.256483 1.590339 -0.170555 14 1 0 -5.226904 1.683425 -1.253429 15 1 0 -6.276338 1.846086 0.157217 16 1 0 -4.595869 2.329464 0.300653 17 6 0 -4.762955 0.055687 1.765023 18 1 0 -4.032191 0.776101 2.137002 19 1 0 -5.717397 0.301794 2.259929 20 1 0 -4.480959 -0.950357 2.065399 21 6 0 -1.750244 -1.511842 1.087714 22 1 0 -0.862826 -2.100283 0.825822 23 1 0 -1.428890 -0.712089 1.754707 24 1 0 -2.406076 -2.188762 1.647143 25 6 0 -1.476034 1.369300 -0.079954 26 1 0 -2.070915 2.291549 -0.079617 27 1 0 -1.182048 1.179988 0.951886 28 6 0 -0.200847 1.613630 -0.929435 29 1 0 0.405186 0.708457 -0.911045 30 1 0 -0.499776 1.764950 -1.972151 31 6 0 1.720814 2.733480 0.247599 32 1 0 2.209837 3.673749 0.503138 33 6 0 0.590594 2.815220 -0.471201 34 6 0 0.037874 4.151233 -0.891275 35 1 0 -0.983974 4.307267 -0.521365 36 1 0 0.651406 4.972492 -0.519207 37 1 0 -0.006433 4.232351 -1.983464 38 6 0 2.439954 1.511620 0.729770 39 1 0 1.873627 0.598466 0.524479 40 7 0 -8.235255 -1.777987 0.159304 41 1 0 -8.444110 -2.433556 -0.586643 42 1 0 -8.350912 -2.283151 1.032763 43 1 0 -8.961484 -1.068241 0.131641 44 1 0 -6.448452 -1.111103 -0.163317 45 1 0 2.540140 1.576817 1.819893 46 6 0 3.839816 1.381683 0.095916 47 1 0 3.727008 1.327932 -0.991568 48 1 0 4.405993 2.301729 0.306979 49 6 0 4.625280 0.191293 0.588143 50 6 0 5.052630 0.240493 2.027697 51 1 0 4.195212 0.158976 2.704352 52 1 0 5.759003 -0.545926 2.294886 53 1 0 5.532766 1.200093 2.244106 54 6 0 4.906542 -0.813187 -0.258690 55 1 0 4.577006 -0.720108 -1.291792 56 6 0 5.652716 -2.061057 0.050078 57 1 0 5.123666 -2.933614 -0.320046 58 1 0 5.851861 -2.196743 1.110228 59 17 0 7.265081 -2.090977 -0.779393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688084 0.0706991 0.0630345 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1877.8249329347 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000122 0.000091 0.000025 Rot= 1.000000 -0.000007 0.000001 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95176695 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11395999D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80996332D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001747964 -0.000213448 -0.000314051 2 6 -0.000518948 0.000025355 0.000531754 3 6 -0.000005356 0.000888989 0.000280981 4 6 -0.001086047 0.001484410 0.000340766 5 6 -0.000194851 -0.001480819 -0.001125018 6 6 -0.000684935 -0.000314110 0.000509229 7 1 -0.000241012 0.000006556 -0.000386010 8 1 -0.000455333 0.000232248 -0.001161431 9 1 0.001315057 -0.001980026 0.000383499 10 1 0.000650623 0.001294368 0.000690554 11 1 -0.000115049 0.000200768 -0.000148819 12 1 -0.000057347 -0.000085130 -0.000132375 13 6 0.003372228 0.002446073 0.002966530 14 1 0.000524892 0.000050120 -0.001243212 15 1 0.000261795 -0.000105943 0.000024274 16 1 -0.002166601 -0.002575786 -0.001869640 17 6 -0.000556726 -0.000029547 0.000192155 18 1 -0.000131305 0.000141997 0.000183869 19 1 0.001293855 -0.000098678 -0.000543799 20 1 0.000100064 -0.000011932 -0.000082109 21 6 -0.000773611 -0.000331436 0.000604020 22 1 -0.000100632 0.000275384 0.000059813 23 1 -0.000095583 -0.000114857 -0.000015658 24 1 0.000600808 0.000590263 -0.000415275 25 6 -0.001734538 0.000374536 -0.001839601 26 1 0.000133899 -0.000059788 -0.000022682 27 1 0.000743267 -0.000103078 0.001912717 28 6 -0.001561974 0.001181290 0.001360894 29 1 0.001233876 -0.001487000 0.000182836 30 1 -0.000600475 0.000034758 -0.001239159 31 6 0.000013785 0.000150297 -0.000229998 32 1 0.000022178 0.000018372 -0.000015017 33 6 -0.000448692 0.000120429 -0.000080409 34 6 -0.001016551 -0.000759202 0.000382778 35 1 0.000779723 0.000103013 -0.000318393 36 1 0.000107098 0.000490609 0.000303533 37 1 -0.000014682 -0.000175997 -0.000036433 38 6 -0.000019069 -0.000181749 -0.000224371 39 1 -0.000216721 -0.000198320 0.000131605 40 7 -0.001281441 0.000496952 0.000888555 41 1 -0.000075183 -0.000291619 -0.000207183 42 1 0.000024229 0.000279320 -0.000467511 43 1 0.000481167 -0.000439078 0.000135855 44 1 0.000746418 0.000184843 -0.000326548 45 1 0.000301983 -0.000177638 0.000257539 46 6 0.000327261 0.001348401 -0.000056674 47 1 0.000202596 -0.000057556 0.000301233 48 1 -0.000687332 -0.001490268 -0.000152526 49 6 0.000143181 -0.000201611 -0.000131155 50 6 0.000327781 -0.000364180 0.000181093 51 1 -0.000179922 -0.000058995 0.000050853 52 1 -0.000285887 0.000251406 -0.000225865 53 1 0.000118678 0.000288171 -0.000037899 54 6 -0.000264139 0.000687986 0.000502264 55 1 0.000226193 -0.000198204 0.000024007 56 6 0.001082077 0.003136320 0.000668241 57 1 -0.001247398 -0.003170242 -0.001283789 58 1 0.000005291 0.000075919 0.000378629 59 17 -0.000070622 -0.000102920 -0.000097465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372228 RMS 0.000861100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13806 NET REACTION COORDINATE UP TO THIS POINT = 7.32980 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.981113 0.212365 0.307509 2 6 0 -2.299283 0.251320 -0.638247 3 6 0 -2.407866 -1.019837 -0.168091 4 6 0 -3.183380 -2.044080 -0.943254 5 6 0 -4.614073 -2.220247 -0.396211 6 6 0 -5.377860 -0.908681 -0.521355 7 1 0 -2.737831 0.447672 -1.617637 8 1 0 -3.243515 -1.763584 -2.000741 9 1 0 -2.669436 -3.013946 -0.893516 10 1 0 -5.134924 -2.986929 -0.971356 11 1 0 -4.594946 -2.572265 0.638484 12 1 0 -5.478640 -0.608054 -1.568532 13 6 0 -5.248954 1.591382 -0.169401 14 1 0 -5.194645 1.684419 -1.259228 15 1 0 -6.278060 1.838292 0.140058 16 1 0 -4.601166 2.326127 0.305614 17 6 0 -4.761029 0.055050 1.764343 18 1 0 -4.020614 0.766884 2.137541 19 1 0 -5.708773 0.317676 2.258166 20 1 0 -4.491421 -0.955030 2.065990 21 6 0 -1.751544 -1.510791 1.088138 22 1 0 -0.862032 -2.095703 0.825940 23 1 0 -1.433665 -0.710468 1.756692 24 1 0 -2.405534 -2.188476 1.645745 25 6 0 -1.479502 1.369757 -0.080194 26 1 0 -2.073975 2.291949 -0.080280 27 1 0 -1.184522 1.182768 0.955379 28 6 0 -0.203259 1.613662 -0.928325 29 1 0 0.404684 0.706580 -0.906407 30 1 0 -0.504427 1.760266 -1.975107 31 6 0 1.719976 2.732899 0.246434 32 1 0 2.209066 3.673763 0.501081 33 6 0 0.589182 2.815006 -0.471366 34 6 0 0.037363 4.150279 -0.890499 35 1 0 -0.979512 4.312504 -0.516025 36 1 0 0.654381 4.972553 -0.522759 37 1 0 -0.011582 4.228607 -1.982508 38 6 0 2.439645 1.510945 0.729506 39 1 0 1.872097 0.597096 0.527971 40 7 0 -8.238246 -1.777803 0.160312 41 1 0 -8.445746 -2.436466 -0.585293 42 1 0 -8.354872 -2.282749 1.032783 43 1 0 -8.964161 -1.069503 0.132530 44 1 0 -6.443162 -1.108627 -0.163918 45 1 0 2.544345 1.576483 1.820124 46 6 0 3.839468 1.381813 0.095859 47 1 0 3.731554 1.327109 -0.991395 48 1 0 4.404701 2.295971 0.311464 49 6 0 4.624701 0.191139 0.588345 50 6 0 5.052819 0.240648 2.027867 51 1 0 4.196006 0.159990 2.705701 52 1 0 5.757605 -0.545884 2.294595 53 1 0 5.534246 1.201028 2.241646 54 6 0 4.905660 -0.812758 -0.258591 55 1 0 4.580339 -0.719429 -1.291396 56 6 0 5.652125 -2.059429 0.049919 57 1 0 5.125309 -2.945020 -0.320555 58 1 0 5.852577 -2.194142 1.110967 59 17 0 7.265241 -2.091019 -0.779437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688614 0.0707123 0.0630462 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1877.9920989746 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000166 -0.000117 -0.000046 Rot= 1.000000 0.000015 0.000010 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95187366 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11732327D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80972377D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001576520 -0.000345165 -0.000181522 2 6 -0.000889362 0.000512233 -0.000097962 3 6 -0.000596975 -0.000224364 0.000022897 4 6 0.001036790 -0.001700213 -0.000936114 5 6 0.000533338 0.001218191 -0.000005007 6 6 0.001392493 0.000390446 -0.000634029 7 1 -0.000010221 -0.000073229 -0.000065831 8 1 0.000235008 -0.000270809 0.001135823 9 1 -0.001229451 0.001791539 -0.000218212 10 1 -0.000495420 -0.001080595 -0.000733044 11 1 0.000091372 -0.000172866 0.000375120 12 1 0.000105655 0.000046334 0.000362620 13 6 0.000657925 -0.001256742 -0.005131936 14 1 -0.000657577 -0.000176752 0.003809695 15 1 0.001161342 -0.000044862 -0.000597771 16 1 0.000905539 0.001324787 0.001175030 17 6 0.001632873 -0.000437693 0.000362961 18 1 -0.000451007 -0.000368548 -0.000309655 19 1 -0.000136187 -0.000091749 0.000042404 20 1 -0.000207151 0.000604634 -0.000069204 21 6 -0.000311590 0.000705892 0.000285424 22 1 -0.000068865 0.000231789 0.000090645 23 1 -0.000052707 -0.000274830 -0.000189041 24 1 0.000036024 -0.000095695 -0.000035556 25 6 -0.000606058 0.000780757 0.000648861 26 1 0.000051644 0.000119590 -0.000117503 27 1 0.000049095 0.000068836 -0.000165318 28 6 -0.001286731 -0.000380314 -0.000656281 29 1 0.000156964 -0.000071504 -0.000014084 30 1 0.000407927 -0.000020820 0.001024005 31 6 0.000286959 -0.000004304 0.000185672 32 1 -0.000030117 -0.000224360 -0.000064651 33 6 -0.000593943 -0.000338132 0.000036568 34 6 0.000445458 0.000515343 0.000081371 35 1 -0.000622446 -0.000060326 0.000076778 36 1 -0.000101550 -0.000210105 -0.000077215 37 1 -0.000075098 -0.000021817 -0.000147601 38 6 -0.000129961 -0.000158251 0.000154190 39 1 0.000068976 0.000081665 0.000010776 40 7 -0.000722713 -0.000966991 -0.000384518 41 1 0.000043581 0.000794889 0.000580526 42 1 0.000032224 -0.000015905 0.000297645 43 1 -0.000334368 0.000203912 -0.000124056 44 1 -0.000962103 -0.000320696 0.000409838 45 1 -0.000083583 0.000008844 -0.000317553 46 6 -0.000420161 -0.001329527 0.000003163 47 1 -0.000131366 0.000236614 -0.000063009 48 1 0.000545046 0.001076619 0.000049000 49 6 -0.000172249 -0.000100935 0.000282898 50 6 -0.000099389 0.000400261 -0.000045300 51 1 -0.000099202 0.000067805 -0.000053987 52 1 0.000249300 -0.000155752 -0.000038862 53 1 -0.000073214 -0.000190300 0.000050413 54 6 0.000158608 -0.000021128 0.000663413 55 1 -0.000322681 0.000012633 -0.000889943 56 6 -0.000728929 -0.002688677 -0.000337123 57 1 0.001096041 0.002409107 0.000806824 58 1 -0.000153703 0.000126693 -0.000242745 59 17 -0.000100625 0.000164544 -0.000079929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005131936 RMS 0.000777935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13452 NET REACTION COORDINATE UP TO THIS POINT = 7.46432 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.974516 0.210489 0.306590 2 6 0 -2.302849 0.252715 -0.637511 3 6 0 -2.409393 -1.019855 -0.167635 4 6 0 -3.182397 -2.044914 -0.943535 5 6 0 -4.613877 -2.219471 -0.398065 6 6 0 -5.376437 -0.908367 -0.521742 7 1 0 -2.741087 0.446756 -1.618480 8 1 0 -3.241162 -1.764173 -1.999461 9 1 0 -2.675997 -3.011265 -0.894885 10 1 0 -5.132481 -2.989349 -0.977243 11 1 0 -4.595886 -2.574036 0.636111 12 1 0 -5.476547 -0.606281 -1.567647 13 6 0 -5.239523 1.589374 -0.173728 14 1 0 -5.185686 1.688929 -1.252138 15 1 0 -6.268324 1.832954 0.126741 16 1 0 -4.598556 2.329158 0.314288 17 6 0 -4.757321 0.053862 1.764398 18 1 0 -4.010343 0.757506 2.136349 19 1 0 -5.701006 0.329885 2.256115 20 1 0 -4.499498 -0.957174 2.069453 21 6 0 -1.753288 -1.508425 1.089239 22 1 0 -0.860161 -2.088521 0.827814 23 1 0 -1.439554 -0.708303 1.758772 24 1 0 -2.405358 -2.189041 1.644290 25 6 0 -1.483385 1.372767 -0.079541 26 1 0 -2.076492 2.296606 -0.087514 27 1 0 -1.189171 1.191943 0.959527 28 6 0 -0.206384 1.611815 -0.926591 29 1 0 0.407043 0.703258 -0.898355 30 1 0 -0.504384 1.756512 -1.972880 31 6 0 1.719653 2.732612 0.246203 32 1 0 2.210016 3.673419 0.498256 33 6 0 0.587072 2.814503 -0.470360 34 6 0 0.036067 4.150542 -0.890200 35 1 0 -0.980976 4.314610 -0.514409 36 1 0 0.654676 4.972528 -0.525320 37 1 0 -0.016448 4.224712 -1.982903 38 6 0 2.439677 1.510526 0.729937 39 1 0 1.871208 0.597382 0.531025 40 7 0 -8.241647 -1.778009 0.161835 41 1 0 -8.449334 -2.435666 -0.582076 42 1 0 -8.360443 -2.280858 1.035394 43 1 0 -8.967826 -1.069547 0.132423 44 1 0 -6.444877 -1.110099 -0.161835 45 1 0 2.546524 1.576228 1.820118 46 6 0 3.839245 1.381055 0.095904 47 1 0 3.731707 1.328754 -0.991005 48 1 0 4.404251 2.298442 0.311811 49 6 0 4.624549 0.191221 0.588424 50 6 0 5.052699 0.240986 2.027728 51 1 0 4.194689 0.157731 2.705287 52 1 0 5.759199 -0.545505 2.291848 53 1 0 5.533696 1.200731 2.242381 54 6 0 4.906170 -0.812839 -0.258301 55 1 0 4.581086 -0.722383 -1.293683 56 6 0 5.652316 -2.060531 0.049719 57 1 0 5.125776 -2.936793 -0.323843 58 1 0 5.848379 -2.194975 1.110504 59 17 0 7.264976 -2.090772 -0.779636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3689212 0.0707283 0.0630606 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1878.2854388204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000015 0.000112 0.000016 Rot= 1.000000 0.000007 -0.000003 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95198490 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11381415D+03 **** Warning!!: The smallest alpha delta epsilon is 0.81584352D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001650704 0.000361165 -0.000469073 2 6 -0.001016927 -0.000084330 0.000072307 3 6 -0.000224993 0.000669732 -0.000119810 4 6 -0.001087642 0.001731506 -0.000414156 5 6 -0.000184842 -0.001054604 -0.001067847 6 6 -0.000559287 -0.000546940 0.000138481 7 1 0.000328814 0.000028123 0.000505317 8 1 0.000094003 0.000043156 0.000172290 9 1 0.001172028 -0.001717984 0.000220765 10 1 0.000148631 0.000593049 0.000487870 11 1 0.000084313 -0.000074196 0.000205464 12 1 -0.000097408 0.000064736 -0.000197566 13 6 0.003177722 0.000523440 0.003772517 14 1 0.000728296 -0.000135246 -0.003350490 15 1 -0.001091076 0.000287433 0.000562655 16 1 -0.000786784 -0.000985406 -0.000745038 17 6 0.001391305 -0.000117749 -0.000476804 18 1 0.000210008 0.000191083 -0.000110770 19 1 -0.000784726 -0.000035780 0.000352227 20 1 -0.000083326 -0.000082187 -0.000015586 21 6 -0.000078693 0.000398662 -0.000153858 22 1 -0.000217114 0.000176892 0.000114063 23 1 0.000005096 0.000188281 0.000074270 24 1 -0.000100729 -0.000381643 0.000201990 25 6 -0.000895666 0.000631923 0.001181498 26 1 0.000181473 -0.000351677 0.000084632 27 1 -0.000550877 0.000039387 -0.001464409 28 6 0.001559640 -0.001791243 0.000855680 29 1 -0.001829757 0.002086171 -0.000360078 30 1 0.000222310 -0.000115541 0.000117260 31 6 -0.000372927 -0.000271844 -0.000160027 32 1 -0.000064371 -0.000175792 -0.000017322 33 6 -0.000152379 -0.000420551 0.000294262 34 6 -0.000278743 -0.000124913 -0.000232034 35 1 -0.000066868 -0.000127430 0.000012241 36 1 -0.000017743 -0.000101067 -0.000132143 37 1 0.000074300 0.000191237 0.000207313 38 6 -0.000049422 0.000318572 0.000133088 39 1 -0.000024911 -0.000276080 -0.000182616 40 7 -0.000769015 0.000372650 0.000858664 41 1 -0.000166343 -0.000401324 -0.000542041 42 1 0.000150114 -0.000075782 0.000134896 43 1 -0.000029152 0.000166659 -0.000107332 44 1 0.000862891 0.000242983 -0.000266027 45 1 -0.000206055 0.000174481 -0.000163854 46 6 0.000121031 0.000459252 0.000355527 47 1 -0.000169014 -0.000004080 -0.000383853 48 1 -0.000162750 -0.000379598 -0.000148696 49 6 0.000000486 -0.000191748 -0.000161987 50 6 -0.000406322 -0.000404434 0.000195885 51 1 0.000525135 0.000135147 -0.000301164 52 1 -0.000021520 0.000040468 0.000110740 53 1 -0.000053185 0.000156890 0.000111403 54 6 -0.000071628 0.000012365 -0.000585913 55 1 -0.000024931 0.000245786 0.000532744 56 6 0.000375847 0.001460096 0.000145424 57 1 -0.000678801 -0.001377551 -0.000358817 58 1 0.000300191 -0.000272339 0.000368742 59 17 0.000011593 0.000087736 0.000109097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772517 RMS 0.000721026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13682 NET REACTION COORDINATE UP TO THIS POINT = 7.60114 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.968800 0.210211 0.305719 2 6 0 -2.305749 0.253881 -0.637119 3 6 0 -2.411401 -1.018376 -0.167541 4 6 0 -3.182846 -2.044966 -0.944557 5 6 0 -4.613530 -2.221360 -0.400068 6 6 0 -5.375492 -0.909211 -0.522561 7 1 0 -2.742045 0.448453 -1.617072 8 1 0 -3.238589 -1.764854 -1.999914 9 1 0 -2.668204 -3.013891 -0.892260 10 1 0 -5.133547 -2.990062 -0.977770 11 1 0 -4.592596 -2.575955 0.635434 12 1 0 -5.475578 -0.604863 -1.567854 13 6 0 -5.231158 1.589585 -0.172944 14 1 0 -5.156712 1.687829 -1.258518 15 1 0 -6.267889 1.828208 0.110286 16 1 0 -4.600792 2.326569 0.319961 17 6 0 -4.753235 0.053672 1.764045 18 1 0 -3.996030 0.748098 2.132032 19 1 0 -5.698221 0.340376 2.255272 20 1 0 -4.509639 -0.959937 2.071167 21 6 0 -1.754695 -1.506283 1.089729 22 1 0 -0.858862 -2.081338 0.828957 23 1 0 -1.446117 -0.705044 1.761105 24 1 0 -2.403916 -2.193343 1.643410 25 6 0 -1.487178 1.375348 -0.079048 26 1 0 -2.078297 2.298854 -0.089080 27 1 0 -1.198551 1.193143 0.957197 28 6 0 -0.206964 1.611249 -0.923966 29 1 0 0.390034 0.705288 -0.901099 30 1 0 -0.502177 1.757931 -1.969058 31 6 0 1.719236 2.731327 0.246065 32 1 0 2.211600 3.669893 0.496062 33 6 0 0.586554 2.812705 -0.469589 34 6 0 0.034175 4.149556 -0.890500 35 1 0 -0.983308 4.313615 -0.511644 36 1 0 0.654689 4.970210 -0.528765 37 1 0 -0.021929 4.222852 -1.982385 38 6 0 2.438810 1.510193 0.729948 39 1 0 1.871605 0.594801 0.530211 40 7 0 -8.244575 -1.777852 0.163061 41 1 0 -8.455689 -2.437745 -0.577535 42 1 0 -8.361356 -2.278068 1.039452 43 1 0 -8.971478 -1.069766 0.132155 44 1 0 -6.439981 -1.108052 -0.162757 45 1 0 2.544097 1.577175 1.819992 46 6 0 3.838619 1.381298 0.095752 47 1 0 3.726908 1.328462 -0.991853 48 1 0 4.403797 2.300794 0.308047 49 6 0 4.625019 0.191015 0.588218 50 6 0 5.052544 0.240492 2.027618 51 1 0 4.194623 0.158686 2.703138 52 1 0 5.759386 -0.545780 2.291911 53 1 0 5.532216 1.200688 2.244624 54 6 0 4.905570 -0.812578 -0.258705 55 1 0 4.577208 -0.721150 -1.292885 56 6 0 5.652260 -2.060028 0.050013 57 1 0 5.125541 -2.939885 -0.323220 58 1 0 5.850591 -2.195251 1.111374 59 17 0 7.265061 -2.090514 -0.779500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3690292 0.0707453 0.0630764 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1878.5679912616 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000030 -0.000040 -0.000082 Rot= 1.000000 0.000028 0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95206075 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11684440D+03 **** Warning!!: The smallest alpha delta epsilon is 0.81667719D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001663296 -0.000528388 0.000015966 2 6 -0.000565404 0.000984613 0.000483070 3 6 -0.000500489 -0.000253828 0.000187490 4 6 0.001668345 -0.001522387 0.000457799 5 6 0.000155232 -0.000566734 0.000102067 6 6 0.000718261 0.000296733 0.000139717 7 1 -0.000182791 0.000004350 -0.000466751 8 1 -0.000021304 0.000035675 -0.000357631 9 1 -0.001030480 0.001646368 -0.000188723 10 1 0.000025172 0.000151566 0.000154456 11 1 -0.000195116 0.000211210 -0.000590203 12 1 -0.000047299 -0.000143435 -0.000256814 13 6 0.001005456 -0.001439821 -0.003772830 14 1 -0.000205609 -0.000234465 0.002062546 15 1 0.000060195 0.000093854 0.000014729 16 1 0.001195738 0.001615976 0.001220175 17 6 -0.000763796 0.000033145 -0.000039500 18 1 -0.000066459 0.000361231 0.000305738 19 1 0.001400240 -0.000184817 -0.000505930 20 1 0.000195840 -0.000301730 -0.000007461 21 6 -0.000986334 0.000188620 0.000476617 22 1 0.000159811 0.000082974 -0.000048999 23 1 -0.000066266 -0.000125613 -0.000039612 24 1 0.000391791 0.000443296 -0.000347050 25 6 -0.001314549 0.000062274 -0.001058757 26 1 -0.000331123 0.000200982 0.000022610 27 1 0.000467141 -0.000115910 0.000962248 28 6 -0.003471364 0.003111002 0.000735168 29 1 0.003258738 -0.003602536 0.000517559 30 1 -0.000561123 0.000206951 -0.000900102 31 6 -0.000555898 -0.000795284 -0.000461107 32 1 0.000217565 0.000812349 0.000197333 33 6 -0.000237143 0.000407218 0.000266620 34 6 -0.001025375 -0.001214149 0.000504832 35 1 0.000881983 -0.000139887 -0.000215949 36 1 0.000167192 0.000436561 0.000143799 37 1 0.000113253 0.000100417 -0.000223453 38 6 -0.000132152 -0.000760154 0.000089377 39 1 0.000282345 0.000523240 0.000009603 40 7 -0.001108516 0.000333659 0.001567315 41 1 -0.000067105 -0.000671900 -0.000711586 42 1 0.000126213 0.000348565 -0.000556419 43 1 0.000165796 0.000043684 0.000098834 44 1 -0.000432341 -0.000084331 0.000117583 45 1 -0.000077575 0.000028741 -0.000001286 46 6 0.000211350 0.000725937 -0.000191148 47 1 0.000184208 -0.000125039 0.000288358 48 1 -0.000497237 -0.001079914 -0.000089419 49 6 -0.000345284 0.000754166 -0.000072523 50 6 0.000325516 0.000027549 -0.000196464 51 1 -0.000182530 -0.000194645 0.000286172 52 1 -0.000147241 0.000098782 0.000153181 53 1 0.000024986 0.000012001 -0.000139376 54 6 -0.000025241 -0.000418917 -0.000489440 55 1 0.000191148 0.000013957 0.000439878 56 6 -0.000166172 -0.000250042 -0.000072632 57 1 0.000124289 0.000237732 0.000249790 58 1 -0.000042603 -0.000007533 -0.000308382 59 17 -0.000029179 0.000126081 0.000038916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772830 RMS 0.000810818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13745 NET REACTION COORDINATE UP TO THIS POINT = 7.73859 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.963020 0.210183 0.305230 2 6 0 -2.308823 0.255244 -0.636508 3 6 0 -2.412340 -1.018099 -0.167142 4 6 0 -3.180943 -2.044955 -0.944614 5 6 0 -4.612715 -2.222025 -0.400863 6 6 0 -5.373869 -0.909288 -0.522565 7 1 0 -2.743085 0.448644 -1.617634 8 1 0 -3.235456 -1.763612 -1.999483 9 1 0 -2.670677 -3.010462 -0.894431 10 1 0 -5.133701 -2.988176 -0.978704 11 1 0 -4.593817 -2.577943 0.632761 12 1 0 -5.476118 -0.607267 -1.569278 13 6 0 -5.223878 1.589007 -0.175171 14 1 0 -5.133735 1.689789 -1.257331 15 1 0 -6.269399 1.818855 0.090905 16 1 0 -4.606088 2.337367 0.337750 17 6 0 -4.751303 0.052957 1.763113 18 1 0 -3.985669 0.741585 2.130923 19 1 0 -5.686101 0.354035 2.255461 20 1 0 -4.517526 -0.964202 2.071459 21 6 0 -1.756059 -1.505049 1.090330 22 1 0 -0.854917 -2.073647 0.829476 23 1 0 -1.455124 -0.703387 1.765826 24 1 0 -2.403449 -2.196709 1.638241 25 6 0 -1.490745 1.375285 -0.079042 26 1 0 -2.084005 2.298821 -0.089060 27 1 0 -1.202180 1.192902 0.957718 28 6 0 -0.210366 1.611692 -0.923085 29 1 0 0.403388 0.700617 -0.889987 30 1 0 -0.506017 1.752533 -1.971952 31 6 0 1.718303 2.730973 0.245437 32 1 0 2.209617 3.673656 0.494643 33 6 0 0.584844 2.813187 -0.469022 34 6 0 0.033891 4.148215 -0.889604 35 1 0 -0.979558 4.315652 -0.507091 36 1 0 0.657101 4.970782 -0.531962 37 1 0 -0.025642 4.222072 -1.981103 38 6 0 2.438920 1.509931 0.729939 39 1 0 1.872923 0.597210 0.526630 40 7 0 -8.247331 -1.777544 0.164529 41 1 0 -8.454489 -2.444088 -0.575587 42 1 0 -8.364998 -2.274761 1.041058 43 1 0 -8.974714 -1.069812 0.129147 44 1 0 -6.437546 -1.107831 -0.160648 45 1 0 2.539554 1.577060 1.819741 46 6 0 3.838044 1.381181 0.095795 47 1 0 3.726968 1.327984 -0.991547 48 1 0 4.405271 2.291293 0.308753 49 6 0 4.623494 0.191094 0.588041 50 6 0 5.052454 0.240679 2.027507 51 1 0 4.195292 0.159320 2.704020 52 1 0 5.758275 -0.545534 2.294056 53 1 0 5.532074 1.201579 2.243811 54 6 0 4.905205 -0.813059 -0.258853 55 1 0 4.575211 -0.718519 -1.290537 56 6 0 5.652410 -2.060347 0.049859 57 1 0 5.124741 -2.942032 -0.319771 58 1 0 5.853961 -2.195591 1.110847 59 17 0 7.264995 -2.090357 -0.779755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3690933 0.0707631 0.0630914 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1878.7985358676 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000102 0.000003 0.000053 Rot= 1.000000 0.000005 0.000007 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95211445 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11979541D+03 **** Warning!!: The smallest alpha delta epsilon is 0.81979971D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001505239 -0.000509421 -0.000698211 2 6 -0.000688307 -0.000314862 0.000269982 3 6 -0.000257157 0.000482727 0.000111731 4 6 -0.000526649 0.000739589 0.000079913 5 6 0.000467436 0.000503299 -0.000484622 6 6 0.000339929 0.000271272 -0.000182980 7 1 -0.000252949 -0.000014759 -0.000391001 8 1 -0.000242246 0.000084590 -0.000505932 9 1 0.000782493 -0.001115898 0.000186178 10 1 -0.000174500 -0.000483232 -0.000418377 11 1 0.000023863 -0.000002143 0.000295774 12 1 0.000112078 -0.000045607 0.000368048 13 6 0.002781645 0.002952008 0.001082822 14 1 0.000113166 0.000095272 0.000865595 15 1 0.001172009 -0.000185248 -0.000308630 16 1 -0.002196855 -0.002877530 -0.002112896 17 6 0.002858072 -0.000311790 0.000270464 18 1 -0.000619054 -0.000704093 -0.000276931 19 1 -0.001145184 0.000160047 0.000410165 20 1 -0.000084385 0.000720118 -0.000147907 21 6 -0.000196625 0.000646697 0.000307860 22 1 -0.000376582 0.000390487 0.000221855 23 1 -0.000097780 -0.000491557 -0.000354271 24 1 0.000183119 -0.000065421 0.000091491 25 6 -0.001204604 0.000998659 -0.000298323 26 1 0.000272386 -0.000227804 0.000003813 27 1 0.000331801 0.000016247 0.000677960 28 6 0.001905328 -0.003512459 0.000235996 29 1 -0.002784487 0.003243924 -0.000491066 30 1 0.000507938 -0.000139275 0.000923521 31 6 0.000244360 0.000844907 -0.000057343 32 1 -0.000391242 -0.001018323 -0.000144417 33 6 -0.000529286 -0.000456526 0.000005357 34 6 0.000238435 0.000837961 0.000306568 35 1 -0.000362694 -0.000047163 0.000116546 36 1 -0.000281304 -0.000424742 -0.000074330 37 1 0.000019443 -0.000084016 -0.000370473 38 6 -0.000207431 0.000912215 -0.000433785 39 1 -0.000388257 -0.000717369 0.000028656 40 7 -0.001295063 -0.000981343 -0.001222581 41 1 0.000256013 0.001425830 0.001196266 42 1 -0.000052935 -0.000047085 0.000481667 43 1 0.000236389 -0.000347241 -0.000054399 44 1 -0.000170143 0.000040057 0.000042479 45 1 0.000272306 -0.000121873 0.000343303 46 6 -0.001153747 -0.002543392 -0.000491300 47 1 0.000066798 -0.000042617 0.000117720 48 1 0.001169724 0.002793484 0.000552570 49 6 0.000324231 -0.000726394 0.000113114 50 6 0.000090123 0.000461003 -0.000131106 51 1 -0.000308336 -0.000094931 0.000237880 52 1 0.000030045 0.000037390 -0.000110488 53 1 -0.000038779 -0.000263407 -0.000163416 54 6 -0.000160997 0.000226049 0.001005881 55 1 0.000059343 -0.000349491 -0.000703144 56 6 -0.000211493 -0.000575645 0.000093212 57 1 0.000408461 0.000668459 0.000118839 58 1 -0.000303838 0.000250612 -0.000367566 59 17 -0.000069262 0.000039754 -0.000167733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512459 RMS 0.000868648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13585 NET REACTION COORDINATE UP TO THIS POINT = 7.87444 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.956489 0.208422 0.303944 2 6 0 -2.311793 0.256050 -0.636067 3 6 0 -2.414037 -1.017104 -0.166638 4 6 0 -3.180093 -2.044886 -0.945048 5 6 0 -4.612240 -2.222599 -0.402854 6 6 0 -5.373459 -0.909276 -0.522630 7 1 0 -2.746574 0.446952 -1.619223 8 1 0 -3.235999 -1.765193 -2.002270 9 1 0 -2.665966 -3.011014 -0.892736 10 1 0 -5.131791 -2.988982 -0.983940 11 1 0 -4.595596 -2.580154 0.630079 12 1 0 -5.474040 -0.607043 -1.568936 13 6 0 -5.214948 1.589186 -0.176157 14 1 0 -5.113637 1.693132 -1.257011 15 1 0 -6.260670 1.816509 0.079234 16 1 0 -4.604018 2.328872 0.335511 17 6 0 -4.746573 0.052127 1.763246 18 1 0 -3.977573 0.732656 2.131708 19 1 0 -5.682596 0.360890 2.252286 20 1 0 -4.521959 -0.964943 2.073095 21 6 0 -1.758491 -1.502680 1.091121 22 1 0 -0.852408 -2.063634 0.831223 23 1 0 -1.463878 -0.701967 1.768569 24 1 0 -2.402108 -2.199663 1.636024 25 6 0 -1.494916 1.377590 -0.078737 26 1 0 -2.087776 2.301242 -0.092948 27 1 0 -1.206464 1.200138 0.961865 28 6 0 -0.211559 1.610032 -0.920552 29 1 0 0.393029 0.701374 -0.887699 30 1 0 -0.505232 1.750543 -1.968723 31 6 0 1.716998 2.730272 0.244455 32 1 0 2.208710 3.669678 0.494268 33 6 0 0.583256 2.812518 -0.468436 34 6 0 0.033045 4.148058 -0.889316 35 1 0 -0.978455 4.317678 -0.503110 36 1 0 0.658517 4.969550 -0.534812 37 1 0 -0.029865 4.219276 -1.981652 38 6 0 2.437041 1.509561 0.728736 39 1 0 1.871352 0.593490 0.527316 40 7 0 -8.250632 -1.777859 0.165744 41 1 0 -8.458765 -2.443480 -0.570515 42 1 0 -8.370370 -2.270500 1.045570 43 1 0 -8.976889 -1.070188 0.127952 44 1 0 -6.437347 -1.106114 -0.160466 45 1 0 2.539875 1.577047 1.819112 46 6 0 3.837766 1.380121 0.095869 47 1 0 3.727896 1.325424 -0.991576 48 1 0 4.401243 2.304772 0.309214 49 6 0 4.624241 0.190914 0.588757 50 6 0 5.052294 0.241124 2.027867 51 1 0 4.195723 0.157690 2.706870 52 1 0 5.758602 -0.544987 2.293938 53 1 0 5.533223 1.201003 2.241688 54 6 0 4.905756 -0.813125 -0.257979 55 1 0 4.579938 -0.721088 -1.291780 56 6 0 5.652136 -2.060341 0.049540 57 1 0 5.124182 -2.936733 -0.322160 58 1 0 5.850342 -2.196739 1.109533 59 17 0 7.264730 -2.090152 -0.780022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3691744 0.0707809 0.0631081 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1879.1409470838 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000014 0.000035 -0.000055 Rot= 1.000000 0.000011 0.000004 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95226935 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12079451D+03 **** Warning!!: The smallest alpha delta epsilon is 0.82386718D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001590849 0.000404438 -0.000141129 2 6 -0.001042511 0.000370081 -0.000453043 3 6 -0.000441498 0.000226138 -0.000037316 4 6 0.000011147 -0.000326101 -0.000781301 5 6 -0.000062662 -0.000248662 -0.000841389 6 6 0.000469160 -0.000432175 -0.000334097 7 1 0.000324222 0.000027424 0.000580300 8 1 0.000114468 -0.000110135 0.000731423 9 1 -0.000159488 0.000193121 0.000007525 10 1 0.000029339 0.000122593 0.000080587 11 1 0.000124319 -0.000093343 0.000384740 12 1 -0.000074797 0.000111494 0.000067385 13 6 0.001338124 -0.002036366 -0.002413025 14 1 -0.000208547 -0.000292551 0.000680401 15 1 -0.000392566 0.000222466 0.000131263 16 1 0.001323439 0.001791105 0.001420606 17 6 0.000465987 -0.000285065 -0.000640617 18 1 0.000362612 0.000525155 0.000140435 19 1 -0.000143729 -0.000072850 0.000091293 20 1 0.000088620 -0.000380054 0.000106326 21 6 -0.000085741 0.000173412 0.000039004 22 1 -0.000378785 0.000223984 0.000165697 23 1 0.000042815 0.000222610 0.000117840 24 1 0.000063913 -0.000222768 0.000108642 25 6 -0.000686740 0.000901377 0.001020925 26 1 0.000305000 -0.000232623 -0.000039592 27 1 -0.000364217 -0.000017491 -0.001023516 28 6 -0.001098132 0.000144308 0.000296949 29 1 0.000202649 -0.000175112 -0.000009431 30 1 0.000126288 0.000016016 0.000113294 31 6 0.000044723 -0.000631468 -0.000018984 32 1 0.000271752 0.000521692 0.000084483 33 6 -0.000685266 -0.000574404 -0.000123082 34 6 0.000024070 0.000244490 -0.000271146 35 1 -0.000491251 -0.000018697 0.000053189 36 1 -0.000050622 -0.000186787 -0.000042830 37 1 0.000009261 0.000009000 0.000206126 38 6 -0.000138201 -0.001025259 0.000001173 39 1 0.000208885 0.000602044 0.000189759 40 7 -0.000675738 0.000321814 0.001472693 41 1 -0.000142634 -0.000632706 -0.000660497 42 1 0.000157438 0.000081598 -0.000329563 43 1 -0.000146279 0.000327286 -0.000085645 44 1 0.000154442 -0.000005645 -0.000029171 45 1 0.000060059 -0.000105054 -0.000102622 46 6 0.000928194 0.002970015 0.000353781 47 1 0.000053473 0.000102273 0.000143429 48 1 -0.001302324 -0.003127478 -0.000623638 49 6 -0.000112891 0.000162547 0.000076915 50 6 -0.000163468 -0.000426446 0.000436116 51 1 0.000240626 0.000240765 -0.000377072 52 1 0.000052113 0.000035308 -0.000125384 53 1 -0.000030774 0.000200700 0.000146929 54 6 0.000016506 0.000318741 0.000161815 55 1 -0.000151571 0.000104896 -0.000248908 56 6 0.000471733 0.001045329 0.000165426 57 1 -0.000498153 -0.001331632 -0.000562761 58 1 0.000160601 -0.000002784 0.000545078 59 17 -0.000108241 0.000029436 -0.000005793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127478 RMS 0.000620801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13395 NET REACTION COORDINATE UP TO THIS POINT = 8.00839 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.949399 0.207825 0.302829 2 6 0 -2.315412 0.257706 -0.635774 3 6 0 -2.416201 -1.016146 -0.166437 4 6 0 -3.179856 -2.045977 -0.945837 5 6 0 -4.612084 -2.223517 -0.404985 6 6 0 -5.371300 -0.909937 -0.523556 7 1 0 -2.748530 0.448417 -1.618435 8 1 0 -3.234442 -1.766973 -2.002276 9 1 0 -2.663951 -3.011552 -0.891065 10 1 0 -5.131273 -2.989973 -0.987130 11 1 0 -4.594671 -2.581463 0.628834 12 1 0 -5.472209 -0.605623 -1.568814 13 6 0 -5.204783 1.587625 -0.179158 14 1 0 -5.098655 1.694769 -1.254282 15 1 0 -6.254589 1.810214 0.065634 16 1 0 -4.601749 2.334174 0.345760 17 6 0 -4.742546 0.051410 1.762642 18 1 0 -3.970573 0.728279 2.132696 19 1 0 -5.679095 0.365460 2.248832 20 1 0 -4.524469 -0.966474 2.074941 21 6 0 -1.760049 -1.500277 1.092282 22 1 0 -0.852305 -2.055580 0.833581 23 1 0 -1.470616 -0.697677 1.770775 24 1 0 -2.399358 -2.203286 1.636884 25 6 0 -1.499021 1.380416 -0.077838 26 1 0 -2.088742 2.303662 -0.093283 27 1 0 -1.214018 1.201269 0.960487 28 6 0 -0.214812 1.609760 -0.918799 29 1 0 0.383564 0.701103 -0.888033 30 1 0 -0.505415 1.752139 -1.965889 31 6 0 1.716998 2.729416 0.244630 32 1 0 2.208953 3.671059 0.492494 33 6 0 0.581597 2.810450 -0.468003 34 6 0 0.030807 4.147363 -0.889056 35 1 0 -0.982324 4.315619 -0.500947 36 1 0 0.656966 4.966584 -0.535318 37 1 0 -0.033651 4.217769 -1.980814 38 6 0 2.437644 1.508764 0.729494 39 1 0 1.870804 0.595554 0.529752 40 7 0 -8.253582 -1.776967 0.167931 41 1 0 -8.461491 -2.447717 -0.565086 42 1 0 -8.373128 -2.265624 1.049219 43 1 0 -8.979963 -1.069234 0.125696 44 1 0 -6.434172 -1.104764 -0.160730 45 1 0 2.542624 1.575373 1.819432 46 6 0 3.837284 1.381050 0.095927 47 1 0 3.731823 1.328683 -0.990773 48 1 0 4.402966 2.289106 0.313567 49 6 0 4.622700 0.190967 0.588182 50 6 0 5.052070 0.241119 2.027707 51 1 0 4.195414 0.157811 2.705808 52 1 0 5.759224 -0.544568 2.291883 53 1 0 5.532366 1.201553 2.241881 54 6 0 4.904688 -0.812815 -0.258741 55 1 0 4.580092 -0.722244 -1.293981 56 6 0 5.651965 -2.059975 0.049772 57 1 0 5.126810 -2.945076 -0.322764 58 1 0 5.850841 -2.194064 1.111461 59 17 0 7.264804 -2.090003 -0.779998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3692730 0.0708021 0.0631279 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1879.4730151466 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000053 -0.000050 0.000075 Rot= 1.000000 0.000006 -0.000000 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95234148 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12115364D+03 **** Warning!!: The smallest alpha delta epsilon is 0.82723913D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002038605 -0.000244671 -0.000375669 2 6 -0.000774274 0.000470833 0.000257428 3 6 -0.000456057 0.000006069 0.000061370 4 6 0.000591776 -0.000347786 0.000009928 5 6 0.000169855 -0.000892985 -0.000370249 6 6 0.000150476 0.000146578 0.000063520 7 1 -0.000001035 0.000029611 -0.000093782 8 1 0.000123342 0.000003122 0.000107671 9 1 -0.000336889 0.000465276 -0.000075602 10 1 0.000080063 0.000351042 0.000327044 11 1 -0.000034547 0.000044974 -0.000232130 12 1 -0.000043509 0.000003815 -0.000267478 13 6 0.002248648 0.001120879 0.003210621 14 1 0.000681592 -0.000048126 -0.002517621 15 1 -0.000260617 0.000160827 0.000328648 16 1 -0.000907144 -0.001242955 -0.001003056 17 6 0.000155614 0.000016878 -0.000323062 18 1 0.000133936 0.000411292 0.000042229 19 1 0.000250833 -0.000141449 -0.000015028 20 1 0.000089852 -0.000343669 -0.000053248 21 6 -0.001312678 0.000606098 0.000659486 22 1 0.000665106 -0.000219853 -0.000189183 23 1 -0.000055429 -0.000179844 -0.000065697 24 1 0.000251825 0.000457737 -0.000355811 25 6 -0.000885670 -0.000367169 -0.000641501 26 1 -0.000527380 0.000645976 -0.000077340 27 1 0.000331304 -0.000099266 0.000675905 28 6 -0.001973197 0.001421953 0.000741747 29 1 0.001795970 -0.001970066 0.000324999 30 1 -0.000496553 0.000096620 -0.000839352 31 6 -0.000624991 0.000237267 -0.000275360 32 1 -0.000179788 -0.000451945 -0.000134882 33 6 0.000425362 0.000403470 0.000708735 34 6 -0.001252685 -0.001251591 0.000368928 35 1 0.000735777 -0.000015997 -0.000358628 36 1 0.000337416 0.000669400 0.000267697 37 1 0.000003026 0.000069326 -0.000112996 38 6 0.000023794 0.000592343 -0.000124758 39 1 -0.000255421 -0.000622742 -0.000230785 40 7 -0.000830972 0.000067729 0.000296152 41 1 0.000014286 0.000049723 -0.000138887 42 1 0.000003188 -0.000038627 0.000267082 43 1 0.000011516 0.000031633 -0.000011492 44 1 0.000098983 -0.000011317 -0.000029385 45 1 -0.000044565 0.000114636 0.000060697 46 6 -0.001293642 -0.003500737 0.000053171 47 1 -0.000342122 0.000082571 -0.000612342 48 1 0.001668039 0.003727198 0.000584807 49 6 0.000004912 -0.000586568 0.000072788 50 6 -0.000230518 -0.000143809 -0.000254750 51 1 0.000119416 0.000076970 -0.000061645 52 1 0.000047862 -0.000016182 0.000062028 53 1 -0.000058802 0.000043548 0.000055917 54 6 0.000010368 -0.000505337 -0.000378944 55 1 -0.000104048 0.000212838 0.000374566 56 6 -0.000736647 -0.001952991 -0.000240042 57 1 0.000832023 0.002185970 0.000896564 58 1 -0.000048455 -0.000029866 -0.000463869 59 17 -0.000027129 0.000201343 0.000044845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727198 RMS 0.000779202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13895 NET REACTION COORDINATE UP TO THIS POINT = 8.14734 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.943109 0.207870 0.302018 2 6 0 -2.318771 0.258666 -0.635384 3 6 0 -2.417860 -1.015733 -0.166387 4 6 0 -3.179083 -2.046626 -0.946278 5 6 0 -4.611072 -2.224571 -0.406545 6 6 0 -5.369261 -0.909898 -0.524525 7 1 0 -2.749991 0.450917 -1.616902 8 1 0 -3.230523 -1.767676 -2.001812 9 1 0 -2.664056 -3.010676 -0.890590 10 1 0 -5.132153 -2.988536 -0.987571 11 1 0 -4.592575 -2.582826 0.627561 12 1 0 -5.470780 -0.605239 -1.569719 13 6 0 -5.197562 1.588702 -0.178200 14 1 0 -5.066744 1.694662 -1.260400 15 1 0 -6.253868 1.805351 0.048132 16 1 0 -4.606068 2.334366 0.352961 17 6 0 -4.740089 0.050802 1.761628 18 1 0 -3.964011 0.724546 2.132239 19 1 0 -5.673120 0.370831 2.246994 20 1 0 -4.527368 -0.968988 2.074187 21 6 0 -1.761701 -1.498127 1.093197 22 1 0 -0.845808 -2.044533 0.835569 23 1 0 -1.480806 -0.694820 1.774780 24 1 0 -2.396567 -2.206935 1.633503 25 6 0 -1.502693 1.381054 -0.077750 26 1 0 -2.094643 2.305849 -0.096819 27 1 0 -1.219392 1.203389 0.962149 28 6 0 -0.217829 1.609339 -0.917634 29 1 0 0.389757 0.697395 -0.879025 30 1 0 -0.509636 1.747429 -1.967603 31 6 0 1.715660 2.728786 0.243852 32 1 0 2.209192 3.668903 0.489388 33 6 0 0.580169 2.810760 -0.467168 34 6 0 0.028761 4.146348 -0.888300 35 1 0 -0.984090 4.315468 -0.502574 36 1 0 0.653910 4.968218 -0.534180 37 1 0 -0.035922 4.215988 -1.979767 38 6 0 2.437041 1.508238 0.729485 39 1 0 1.870054 0.592689 0.532401 40 7 0 -8.256159 -1.776774 0.169204 41 1 0 -8.461482 -2.455414 -0.558781 42 1 0 -8.377355 -2.257037 1.055721 43 1 0 -8.982701 -1.068468 0.118465 44 1 0 -6.429388 -1.103448 -0.160228 45 1 0 2.544414 1.576385 1.819829 46 6 0 3.837179 1.379460 0.096012 47 1 0 3.728515 1.328810 -0.991520 48 1 0 4.401813 2.301942 0.311512 49 6 0 4.623916 0.190101 0.588189 50 6 0 5.051738 0.240647 2.027271 51 1 0 4.194771 0.160634 2.702435 52 1 0 5.759252 -0.544690 2.292237 53 1 0 5.530125 1.202409 2.243421 54 6 0 4.904808 -0.813236 -0.258800 55 1 0 4.575391 -0.721331 -1.292850 56 6 0 5.652546 -2.060875 0.050006 57 1 0 5.125838 -2.937054 -0.321337 58 1 0 5.851670 -2.193796 1.111653 59 17 0 7.264615 -2.089679 -0.780117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3693528 0.0708198 0.0631431 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1879.6949379721 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000068 0.000144 -0.000026 Rot= 1.000000 0.000033 0.000008 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95242638 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12110193D+03 **** Warning!!: The smallest alpha delta epsilon is 0.83026502D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001707558 -0.000459078 -0.000384177 2 6 -0.000353497 0.000190138 0.001049501 3 6 -0.000333477 -0.000037548 0.000269108 4 6 0.000354187 0.000269878 0.000274192 5 6 0.000295897 0.000118910 0.000282608 6 6 0.000808303 0.000494957 0.000240072 7 1 -0.000462203 -0.000086301 -0.001012233 8 1 -0.000132542 0.000122059 -0.000554002 9 1 0.000318272 -0.000438228 0.000040446 10 1 -0.000132184 -0.000404371 -0.000212139 11 1 -0.000171084 0.000153956 -0.000454735 12 1 -0.000001804 -0.000036048 -0.000212803 13 6 0.001818828 -0.000295170 -0.004498359 14 1 -0.000857011 -0.000174298 0.003679587 15 1 0.000522342 0.000066352 -0.000252179 16 1 0.000325103 0.000410988 0.000417230 17 6 0.001848318 -0.000394009 0.000017081 18 1 -0.000299146 -0.000124479 -0.000154093 19 1 -0.000669227 0.000075971 0.000327347 20 1 -0.000012209 0.000188968 -0.000064097 21 6 0.000064967 0.000646639 0.000113786 22 1 -0.000520378 0.000310548 0.000086904 23 1 -0.000106150 -0.000231980 -0.000139890 24 1 0.000015168 -0.000000145 -0.000117766 25 6 -0.001504181 0.000957484 -0.000002892 26 1 0.000470164 -0.000611377 0.000086480 27 1 0.000173916 0.000098739 0.000164794 28 6 0.001083460 -0.002163843 0.000356856 29 1 -0.001680459 0.002079131 -0.000400170 30 1 0.000435143 -0.000141894 0.000684360 31 6 0.000001882 -0.000702504 0.000012813 32 1 0.000074830 0.000239918 0.000098581 33 6 -0.000932611 -0.000290078 0.000027624 34 6 -0.000358656 0.000024727 0.000412985 35 1 0.000182027 -0.000124794 0.000042924 36 1 -0.000110490 -0.000133177 -0.000117722 37 1 0.000152404 0.000137834 -0.000367242 38 6 -0.000123276 -0.000217406 0.000314066 39 1 0.000206832 0.000239959 -0.000077768 40 7 -0.001364527 -0.000217018 0.000211383 41 1 0.000079878 0.000744832 0.000619224 42 1 -0.000031821 0.000244050 -0.000373701 43 1 0.000517113 -0.000662169 -0.000017568 44 1 -0.000559251 -0.000068441 0.000098841 45 1 -0.000321906 0.000138824 -0.000357760 46 6 0.000921332 0.002628954 0.000258900 47 1 0.000012846 -0.000166680 0.000003463 48 1 -0.001251286 -0.002570260 -0.000497489 49 6 -0.000238351 0.000658344 0.000038766 50 6 0.000939271 0.000613489 -0.000429459 51 1 -0.000740690 -0.000427416 0.000725857 52 1 -0.000145468 0.000093853 0.000204463 53 1 0.000013561 -0.000388268 -0.000268332 54 6 0.000066608 -0.000561002 -0.000520908 55 1 0.000300943 -0.000104744 0.000560314 56 6 0.000611551 0.002223483 0.000741501 57 1 -0.000799377 -0.001834039 -0.000534106 58 1 -0.000088012 -0.000127347 -0.000422288 59 17 -0.000021429 0.000021130 -0.000018179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498359 RMS 0.000781736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13646 NET REACTION COORDINATE UP TO THIS POINT = 8.28380 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.935175 0.206540 0.300384 2 6 0 -2.322093 0.260244 -0.634491 3 6 0 -2.419166 -1.014913 -0.165542 4 6 0 -3.177119 -2.046470 -0.946518 5 6 0 -4.610293 -2.225324 -0.407738 6 6 0 -5.368252 -0.909702 -0.524720 7 1 0 -2.753354 0.446687 -1.621104 8 1 0 -3.229179 -1.768381 -2.003688 9 1 0 -2.659656 -3.010308 -0.889744 10 1 0 -5.130599 -2.989920 -0.990547 11 1 0 -4.594815 -2.585287 0.624135 12 1 0 -5.469545 -0.605887 -1.571333 13 6 0 -5.187433 1.587836 -0.181487 14 1 0 -5.056764 1.697968 -1.255756 15 1 0 -6.244795 1.801921 0.038702 16 1 0 -4.601086 2.335043 0.356221 17 6 0 -4.735181 0.049670 1.761121 18 1 0 -3.959776 0.721883 2.132139 19 1 0 -5.669745 0.370498 2.244194 20 1 0 -4.525025 -0.969373 2.074321 21 6 0 -1.764415 -1.495641 1.093956 22 1 0 -0.843598 -2.034331 0.836948 23 1 0 -1.492019 -0.693561 1.779509 24 1 0 -2.397076 -2.209763 1.627778 25 6 0 -1.507173 1.383031 -0.077329 26 1 0 -2.097766 2.307487 -0.098345 27 1 0 -1.224442 1.207359 0.963922 28 6 0 -0.219666 1.608290 -0.915110 29 1 0 0.380743 0.698138 -0.879262 30 1 0 -0.508715 1.747568 -1.964149 31 6 0 1.714645 2.727559 0.243677 32 1 0 2.208403 3.668192 0.488378 33 6 0 0.578026 2.809494 -0.465468 34 6 0 0.027774 4.144954 -0.887872 35 1 0 -0.983231 4.316707 -0.503346 36 1 0 0.653104 4.966996 -0.534072 37 1 0 -0.034942 4.214117 -1.979750 38 6 0 2.435932 1.507927 0.728856 39 1 0 1.870715 0.592619 0.527847 40 7 0 -8.259444 -1.776178 0.170970 41 1 0 -8.465836 -2.455171 -0.553389 42 1 0 -8.381180 -2.252765 1.058574 43 1 0 -8.984727 -1.069101 0.118816 44 1 0 -6.429521 -1.102129 -0.160905 45 1 0 2.538415 1.576066 1.818781 46 6 0 3.835918 1.380411 0.095487 47 1 0 3.724711 1.326496 -0.992741 48 1 0 4.401902 2.295901 0.308998 49 6 0 4.622405 0.190448 0.588550 50 6 0 5.051926 0.241206 2.027537 51 1 0 4.194177 0.155661 2.705977 52 1 0 5.759686 -0.543826 2.292948 53 1 0 5.530749 1.201583 2.242606 54 6 0 4.904787 -0.813721 -0.258430 55 1 0 4.576364 -0.718870 -1.290096 56 6 0 5.652059 -2.059862 0.049722 57 1 0 5.125478 -2.942046 -0.320059 58 1 0 5.852285 -2.195393 1.109648 59 17 0 7.264493 -2.089667 -0.780463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3694993 0.0708456 0.0631670 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1880.1580037057 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000032 -0.000066 -0.000055 Rot= 1.000000 0.000004 0.000003 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95258811 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12191890D+03 **** Warning!!: The smallest alpha delta epsilon is 0.83532007D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001592032 0.000162056 -0.000472701 2 6 -0.001473863 -0.000190761 -0.001121451 3 6 -0.000431749 0.000683644 -0.000184262 4 6 0.000050247 -0.000353113 -0.000344255 5 6 -0.000036293 -0.000105538 -0.001142580 6 6 0.000402038 -0.000293727 -0.000655895 7 1 0.000608493 0.000044504 0.001226239 8 1 0.000032169 -0.000023622 0.000367082 9 1 -0.000108005 0.000086273 -0.000007835 10 1 0.000120334 0.000174181 0.000012255 11 1 0.000076744 -0.000074422 0.000580490 12 1 0.000091075 -0.000084413 0.000468679 13 6 0.001660509 0.000035268 0.001082065 14 1 0.000277376 -0.000091617 -0.001157425 15 1 -0.000013875 0.000114346 0.000222986 16 1 -0.000125588 -0.000266267 -0.000214978 17 6 0.000884999 -0.000021364 -0.000647820 18 1 0.000238333 0.000383472 0.000207859 19 1 -0.000364370 0.000034758 0.000157989 20 1 0.000144666 -0.000488282 0.000086958 21 6 0.000402792 0.000465706 -0.000014896 22 1 -0.000611050 0.000275084 0.000225894 23 1 0.000025710 0.000111071 0.000034105 24 1 -0.000141033 -0.000513695 0.000304630 25 6 -0.000876571 0.000682684 0.000343348 26 1 0.000207289 -0.000130066 -0.000003174 27 1 -0.000087666 0.000016238 -0.000297985 28 6 -0.001223233 0.000496406 0.000427332 29 1 0.000611215 -0.000697467 0.000187509 30 1 -0.000103072 0.000029601 -0.000232742 31 6 -0.000187120 -0.000007671 -0.000116832 32 1 -0.000000527 0.000035910 0.000040833 33 6 -0.000475797 -0.000303063 0.000201660 34 6 0.000579520 0.000215420 -0.000051892 35 1 -0.000884046 -0.000116271 0.000336143 36 1 -0.000018598 -0.000264262 -0.000138009 37 1 0.000069531 0.000101259 -0.000204240 38 6 -0.000171641 -0.000152783 -0.000165330 39 1 0.000015858 0.000025329 0.000049383 40 7 -0.000196342 0.000323047 0.001107127 41 1 -0.000158864 -0.000570989 -0.000703346 42 1 0.000033716 -0.000130120 0.000152488 43 1 -0.000443250 0.000517371 -0.000128100 44 1 0.000196490 0.000047007 0.000036899 45 1 0.000106041 -0.000062693 0.000175965 46 6 -0.000288623 -0.000896861 -0.000614007 47 1 0.000244590 0.000029892 0.000695844 48 1 0.000078209 0.000518781 0.000056289 49 6 0.000206019 -0.000308012 -0.000259010 50 6 -0.000894174 -0.000559491 0.000502486 51 1 0.000702576 0.000245510 -0.000503959 52 1 -0.000008036 0.000035799 -0.000120481 53 1 0.000016450 0.000350471 0.000103776 54 6 -0.000341571 0.000840322 0.001127484 55 1 -0.000131036 -0.000272114 -0.000983450 56 6 -0.000129644 -0.001017190 -0.000479337 57 1 0.000299969 0.000669536 0.000066342 58 1 0.000022512 0.000156004 0.000454712 59 17 -0.000071859 0.000088924 -0.000076856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660509 RMS 0.000472591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13583 NET REACTION COORDINATE UP TO THIS POINT = 8.41963 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926839 0.205843 0.298690 2 6 0 -2.326196 0.260956 -0.634362 3 6 0 -2.422293 -1.013775 -0.165461 4 6 0 -3.176685 -2.047642 -0.947356 5 6 0 -4.610035 -2.226347 -0.410508 6 6 0 -5.365121 -0.910404 -0.526228 7 1 0 -2.752656 0.451542 -1.616721 8 1 0 -3.227623 -1.769233 -2.003944 9 1 0 -2.658120 -3.010438 -0.889753 10 1 0 -5.129428 -2.989776 -0.994979 11 1 0 -4.595535 -2.586062 0.622466 12 1 0 -5.464872 -0.604853 -1.571414 13 6 0 -5.176786 1.587614 -0.182147 14 1 0 -5.041915 1.698590 -1.257094 15 1 0 -6.234375 1.800049 0.033326 16 1 0 -4.594155 2.333913 0.355481 17 6 0 -4.729828 0.049214 1.760065 18 1 0 -3.958986 0.724264 2.134393 19 1 0 -5.667513 0.366495 2.239301 20 1 0 -4.517346 -0.968457 2.075170 21 6 0 -1.766393 -1.492719 1.095025 22 1 0 -0.845114 -2.025029 0.838937 23 1 0 -1.500323 -0.689009 1.781921 24 1 0 -2.393943 -2.216368 1.628328 25 6 0 -1.511889 1.384399 -0.076266 26 1 0 -2.100059 2.308673 -0.097891 27 1 0 -1.230267 1.208319 0.964019 28 6 0 -0.223388 1.607832 -0.913303 29 1 0 0.378676 0.695941 -0.873450 30 1 0 -0.511666 1.744354 -1.964404 31 6 0 1.713099 2.726836 0.243126 32 1 0 2.206533 3.668085 0.487770 33 6 0 0.575877 2.808760 -0.465219 34 6 0 0.025969 4.144711 -0.887509 35 1 0 -0.989408 4.311301 -0.501899 36 1 0 0.650474 4.964838 -0.532285 37 1 0 -0.035617 4.215474 -1.979200 38 6 0 2.434757 1.507092 0.728144 39 1 0 1.870392 0.592373 0.525022 40 7 0 -8.262166 -1.774864 0.173821 41 1 0 -8.465892 -2.461499 -0.546764 42 1 0 -8.383106 -2.246379 1.063566 43 1 0 -8.989132 -1.069062 0.115696 44 1 0 -6.425139 -1.098868 -0.161371 45 1 0 2.535176 1.574358 1.818254 46 6 0 3.835656 1.379387 0.095933 47 1 0 3.727663 1.326986 -0.990852 48 1 0 4.400512 2.296385 0.311376 49 6 0 4.622343 0.190130 0.588313 50 6 0 5.051316 0.240861 2.027630 51 1 0 4.195989 0.157816 2.706189 52 1 0 5.759152 -0.543728 2.293097 53 1 0 5.530132 1.202766 2.241182 54 6 0 4.903707 -0.813422 -0.258281 55 1 0 4.577046 -0.723142 -1.293513 56 6 0 5.652223 -2.060530 0.050078 57 1 0 5.125875 -2.940242 -0.320366 58 1 0 5.852196 -2.194057 1.111399 59 17 0 7.264374 -2.089204 -0.780410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3696086 0.0708750 0.0631931 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1880.6110593769 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000096 0.000016 0.000048 Rot= 1.000000 0.000010 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95269915 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12013975D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84109666D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002070645 -0.000306320 -0.000239959 2 6 -0.000032469 0.000764669 0.001671764 3 6 -0.000275578 -0.000494141 0.000272514 4 6 0.000196664 0.000090031 -0.000069264 5 6 0.000285245 -0.000423758 -0.000283712 6 6 0.000336166 0.000543168 -0.000042650 7 1 -0.000894325 -0.000016695 -0.001813732 8 1 0.000027615 0.000002762 -0.000000498 9 1 0.000022753 -0.000044276 0.000057417 10 1 -0.000086530 0.000000527 0.000047763 11 1 0.000040434 -0.000079993 -0.000061913 12 1 -0.000074699 -0.000007373 -0.000213414 13 6 0.001278105 -0.000957653 -0.001065887 14 1 0.000056319 -0.000191080 -0.000381529 15 1 -0.000648700 0.000293202 0.000305931 16 1 0.000818502 0.000781968 0.000795498 17 6 0.000652278 0.000063363 -0.000696577 18 1 0.000409746 0.000528120 0.000197820 19 1 -0.000437912 0.000021820 0.000218645 20 1 0.000156984 -0.000729215 0.000029305 21 6 -0.002152676 0.000186846 0.001114556 22 1 0.001166909 -0.000371121 -0.000310765 23 1 -0.000052956 -0.000303397 -0.000059133 24 1 0.000597707 0.001114981 -0.000669023 25 6 -0.000354934 -0.000168235 -0.000031506 26 1 -0.000408532 0.000506025 -0.000085192 27 1 0.000154888 0.000000866 0.000408915 28 6 -0.000322981 -0.000804627 -0.000165689 29 1 -0.000409900 0.000581878 -0.000057688 30 1 0.000220407 -0.000056592 0.000624745 31 6 -0.000067306 0.000067737 -0.000116525 32 1 -0.000049597 -0.000206864 -0.000039868 33 6 -0.000521179 -0.000188643 0.000014873 34 6 -0.001901644 -0.000743120 0.000676709 35 1 0.001321435 0.000059456 -0.000569380 36 1 0.000215747 0.000558814 0.000280314 37 1 -0.000037212 0.000028161 -0.000261272 38 6 -0.000050944 -0.000023248 -0.000357821 39 1 -0.000210147 -0.000274359 0.000076941 40 7 -0.000560304 -0.000335987 -0.000521051 41 1 0.000067098 0.000737942 0.000375326 42 1 -0.000144437 -0.000193971 0.000687233 43 1 -0.000100545 -0.000051487 -0.000093686 44 1 -0.000081633 -0.000058249 -0.000018295 45 1 0.000210633 -0.000102759 0.000190451 46 6 -0.000005795 0.000373333 0.000560750 47 1 -0.000097621 -0.000031563 -0.000438647 48 1 -0.000113750 -0.000068734 -0.000048693 49 6 -0.000314608 0.000150092 0.000358747 50 6 0.000374318 0.000392333 -0.000238754 51 1 -0.000386406 -0.000002679 0.000123659 52 1 0.000114362 -0.000020147 -0.000024463 53 1 -0.000088228 -0.000289865 0.000000355 54 6 0.000205122 -0.000788360 -0.000863759 55 1 0.000119902 0.000117896 0.000716837 56 6 0.000152783 0.000729893 0.000509500 57 1 -0.000186553 -0.000419386 -0.000146919 58 1 -0.000075353 -0.000025619 -0.000311861 59 17 -0.000127312 0.000083632 -0.000017442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152676 RMS 0.000523413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14327 NET REACTION COORDINATE UP TO THIS POINT = 8.56290 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.917977 0.205742 0.297377 2 6 0 -2.330217 0.262819 -0.633191 3 6 0 -2.423430 -1.013860 -0.164702 4 6 0 -3.175615 -2.048288 -0.947677 5 6 0 -4.609018 -2.227077 -0.412273 6 6 0 -5.362641 -0.909761 -0.527367 7 1 0 -2.758393 0.445102 -1.623718 8 1 0 -3.224768 -1.770718 -2.004353 9 1 0 -2.655403 -3.010681 -0.887824 10 1 0 -5.129643 -2.989751 -0.996338 11 1 0 -4.593681 -2.587064 0.621380 12 1 0 -5.461612 -0.604110 -1.572408 13 6 0 -5.168347 1.587527 -0.184449 14 1 0 -5.023844 1.698441 -1.260289 15 1 0 -6.231155 1.794703 0.021131 16 1 0 -4.593129 2.338946 0.363552 17 6 0 -4.725223 0.049240 1.759307 18 1 0 -3.960105 0.729192 2.138824 19 1 0 -5.667675 0.358794 2.234720 20 1 0 -4.507351 -0.968402 2.073775 21 6 0 -1.769636 -1.491437 1.096499 22 1 0 -0.836970 -2.014327 0.841012 23 1 0 -1.511394 -0.689411 1.786735 24 1 0 -2.393774 -2.214899 1.622908 25 6 0 -1.515635 1.386461 -0.075750 26 1 0 -2.105875 2.312204 -0.101194 27 1 0 -1.235206 1.212692 0.966756 28 6 0 -0.226332 1.606781 -0.911887 29 1 0 0.372011 0.695369 -0.872132 30 1 0 -0.512025 1.745864 -1.960349 31 6 0 1.711837 2.725844 0.242953 32 1 0 2.205270 3.666418 0.487539 33 6 0 0.573155 2.807372 -0.463881 34 6 0 0.023194 4.143102 -0.886474 35 1 0 -0.989114 4.313541 -0.506942 36 1 0 0.645830 4.965901 -0.528652 37 1 0 -0.034120 4.213879 -1.978869 38 6 0 2.434046 1.506006 0.727808 39 1 0 1.869326 0.589428 0.527324 40 7 0 -8.264403 -1.774402 0.175551 41 1 0 -8.464031 -2.465880 -0.539400 42 1 0 -8.387445 -2.236282 1.072080 43 1 0 -8.992420 -1.068805 0.107764 44 1 0 -6.420839 -1.096378 -0.161346 45 1 0 2.537771 1.572884 1.818287 46 6 0 3.835273 1.379527 0.096215 47 1 0 3.729475 1.327482 -0.991043 48 1 0 4.398497 2.297400 0.313613 49 6 0 4.621829 0.189959 0.588167 50 6 0 5.050750 0.241065 2.027224 51 1 0 4.194557 0.159198 2.704531 52 1 0 5.759358 -0.543341 2.292553 53 1 0 5.528835 1.202454 2.241781 54 6 0 4.904079 -0.814084 -0.258755 55 1 0 4.578107 -0.723650 -1.293286 56 6 0 5.652058 -2.060152 0.050247 57 1 0 5.126612 -2.941781 -0.320839 58 1 0 5.851423 -2.193297 1.111375 59 17 0 7.264085 -2.089125 -0.780702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3697168 0.0709024 0.0632177 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1880.9161266916 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000051 0.000075 -0.000005 Rot= 1.000000 0.000018 0.000006 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95278430 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11442905D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84509348D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001948025 -0.000010768 -0.000543610 2 6 -0.001718847 -0.000399468 -0.001822939 3 6 -0.000410835 0.000778649 -0.000093360 4 6 0.000654817 -0.000402405 -0.000005006 5 6 0.000219757 -0.000231377 0.000265392 6 6 0.000826582 0.000257177 0.000337066 7 1 0.001069975 0.000113134 0.002284552 8 1 0.000030271 0.000033307 -0.000114561 9 1 -0.000193550 0.000221517 -0.000036054 10 1 -0.000009532 -0.000096470 -0.000032524 11 1 -0.000142609 0.000074428 -0.000494266 12 1 -0.000117429 0.000039686 -0.000308133 13 6 0.001777623 0.001152214 -0.000300448 14 1 -0.000091621 -0.000000731 0.001104645 15 1 0.000609170 0.000051452 -0.000010229 16 1 -0.000752898 -0.001341886 -0.001105682 17 6 0.001116473 -0.000202302 -0.000278547 18 1 0.000012740 0.000168797 -0.000062672 19 1 -0.000339757 -0.000017847 0.000164672 20 1 0.000001628 -0.000187553 -0.000033369 21 6 0.002249663 0.000874684 -0.001208277 22 1 -0.001790588 0.000629983 0.000501889 23 1 0.000048071 0.000504407 0.000234935 24 1 -0.000851336 -0.001636060 0.000875269 25 6 -0.001567792 0.000972757 0.000166263 26 1 0.000610532 -0.000703600 0.000077992 27 1 -0.000210944 0.000042135 -0.000509538 28 6 -0.000746172 0.000530761 0.001273815 29 1 0.000614537 -0.000643117 0.000091194 30 1 -0.000431621 -0.000059486 -0.001113737 31 6 -0.000644145 -0.000526569 -0.000134812 32 1 0.000085901 0.000144927 -0.000024468 33 6 0.000022809 -0.000078737 0.000626415 34 6 0.001099906 0.000316388 -0.000330685 35 1 -0.001306677 -0.000090810 0.000495337 36 1 -0.000077532 -0.000487951 -0.000216869 37 1 0.000051539 0.000086846 -0.000024974 38 6 -0.000256878 -0.000588498 -0.000025448 39 1 0.000204151 0.000437354 0.000015154 40 7 -0.001121637 0.001011617 0.001624713 41 1 -0.000216403 -0.000360337 -0.000232281 42 1 -0.000077236 0.000294619 -0.000965562 43 1 0.000667682 -0.000787016 0.000041532 44 1 -0.000346941 -0.000059758 -0.000013696 45 1 -0.000098300 0.000061929 -0.000181160 46 6 0.000016558 0.000255565 0.000165609 47 1 -0.000188860 0.000068800 -0.000294701 48 1 -0.000096369 -0.000300019 -0.000126098 49 6 0.000059920 -0.000182895 -0.000126399 50 6 0.000403403 -0.000032626 -0.000225263 51 1 -0.000377370 -0.000216688 0.000324347 52 1 -0.000161972 0.000095507 0.000047935 53 1 0.000111844 0.000071085 -0.000079896 54 6 -0.000192223 0.000217565 0.000030170 55 1 -0.000068141 0.000169246 0.000170301 56 6 -0.000004009 -0.000408948 0.000015587 57 1 0.000093422 0.000342873 0.000208843 58 1 0.000032701 -0.000081675 -0.000101459 59 17 -0.000029477 0.000116184 0.000033094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284552 RMS 0.000630831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14205 NET REACTION COORDINATE UP TO THIS POINT = 8.70495 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.909579 0.204919 0.295545 2 6 0 -2.334168 0.263672 -0.633328 3 6 0 -2.425606 -1.012827 -0.164508 4 6 0 -3.173948 -2.049021 -0.948017 5 6 0 -4.607991 -2.227978 -0.413583 6 6 0 -5.360885 -0.909565 -0.527757 7 1 0 -2.759180 0.451199 -1.617716 8 1 0 -3.221873 -1.773027 -2.005765 9 1 0 -2.653754 -3.010489 -0.885791 10 1 0 -5.127887 -2.990500 -0.999419 11 1 0 -4.594902 -2.590816 0.617541 12 1 0 -5.461119 -0.604600 -1.574317 13 6 0 -5.159767 1.587488 -0.186235 14 1 0 -5.013094 1.700724 -1.259765 15 1 0 -6.221357 1.794539 0.016097 16 1 0 -4.586428 2.335307 0.359313 17 6 0 -4.720630 0.047729 1.758040 18 1 0 -3.962374 0.732705 2.140981 19 1 0 -5.667530 0.349215 2.229485 20 1 0 -4.496940 -0.968389 2.071839 21 6 0 -1.770028 -1.488041 1.097334 22 1 0 -0.838598 -2.003814 0.844147 23 1 0 -1.522302 -0.683667 1.791849 24 1 0 -2.389824 -2.226219 1.621425 25 6 0 -1.520652 1.388068 -0.075370 26 1 0 -2.108117 2.313598 -0.102693 27 1 0 -1.243759 1.214960 0.966613 28 6 0 -0.229200 1.606132 -0.909377 29 1 0 0.370421 0.693139 -0.865096 30 1 0 -0.515288 1.739934 -1.961941 31 6 0 1.710236 2.724283 0.242742 32 1 0 2.204844 3.665079 0.485384 33 6 0 0.571546 2.806917 -0.462602 34 6 0 0.022158 4.142872 -0.886325 35 1 0 -0.995144 4.309929 -0.510831 36 1 0 0.641968 4.964178 -0.524383 37 1 0 -0.030503 4.213953 -1.978741 38 6 0 2.433355 1.504712 0.727919 39 1 0 1.868086 0.589968 0.528702 40 7 0 -8.267723 -1.772800 0.177716 41 1 0 -8.467312 -2.469395 -0.532519 42 1 0 -8.392737 -2.229769 1.074852 43 1 0 -8.995217 -1.069745 0.106314 44 1 0 -6.420402 -1.094338 -0.162625 45 1 0 2.538449 1.571926 1.818331 46 6 0 3.833792 1.379445 0.095201 47 1 0 3.724375 1.325884 -0.993014 48 1 0 4.397652 2.296309 0.309960 49 6 0 4.621473 0.189873 0.588469 50 6 0 5.050929 0.241220 2.027390 51 1 0 4.192916 0.154573 2.705145 52 1 0 5.760113 -0.542590 2.291898 53 1 0 5.527989 1.202604 2.242803 54 6 0 4.903749 -0.814090 -0.258276 55 1 0 4.575610 -0.720016 -1.290185 56 6 0 5.652395 -2.060173 0.050118 57 1 0 5.126099 -2.940720 -0.319793 58 1 0 5.852373 -2.194586 1.110482 59 17 0 7.264030 -2.088966 -0.780876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3698560 0.0709256 0.0632389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1881.3226427870 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000060 -0.000074 0.000004 Rot= 1.000000 0.000009 0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95291431 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11624524D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85061367D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001447392 0.000185575 -0.000691037 2 6 -0.000275391 0.000363452 0.001567648 3 6 -0.000112042 0.000208824 0.000100031 4 6 0.000117857 -0.000079500 -0.000231425 5 6 -0.000240698 -0.000222914 -0.001036480 6 6 0.000313153 -0.000227285 -0.000600583 7 1 -0.000593384 -0.000038408 -0.001309920 8 1 0.000020583 -0.000008229 0.000300901 9 1 0.000091838 -0.000109471 -0.000003278 10 1 0.000060825 0.000225498 0.000010297 11 1 0.000019927 -0.000012790 0.000494674 12 1 0.000141914 -0.000093062 0.000516196 13 6 0.001346646 -0.000989020 -0.000887085 14 1 -0.000002030 -0.000215675 -0.000156577 15 1 -0.000410153 0.000190141 0.000315581 16 1 0.000751019 0.000777567 0.000661042 17 6 0.001117370 0.000045896 -0.000572128 18 1 0.000196791 0.000301161 0.000111258 19 1 -0.000417267 0.000013004 0.000207190 20 1 0.000060212 -0.000472245 0.000056633 21 6 -0.002529618 0.000124515 0.001708856 22 1 0.001227256 -0.000279156 -0.000311605 23 1 -0.000113331 -0.000784952 -0.000512898 24 1 0.000927099 0.001535132 -0.000869803 25 6 -0.000965128 0.000220987 -0.000181174 26 1 -0.000068299 0.000023687 -0.000064932 27 1 0.000221945 -0.000024168 0.000423549 28 6 -0.000510128 -0.000607714 -0.000318157 29 1 -0.000270206 0.000481356 -0.000074160 30 1 0.000384003 -0.000042385 0.000894765 31 6 0.000230693 -0.000217709 0.000422692 32 1 0.000013000 -0.000007959 0.000010463 33 6 -0.001043849 -0.000297211 -0.000155446 34 6 -0.000820047 -0.000564716 0.000152923 35 1 0.000381715 -0.000136976 -0.000062094 36 1 0.000249316 0.000290783 0.000034041 37 1 0.000059451 0.000163016 -0.000120772 38 6 -0.000062328 0.000565761 0.000286790 39 1 -0.000070330 -0.000457020 -0.000181684 40 7 -0.000079689 0.000091914 0.000709194 41 1 -0.000131176 -0.000120448 -0.000325293 42 1 -0.000018159 -0.000231551 0.000314121 43 1 -0.000467156 0.000452033 -0.000249871 44 1 0.000381554 0.000048016 0.000036449 45 1 -0.000189444 0.000135325 -0.000225567 46 6 -0.000224427 -0.000924279 -0.000594183 47 1 0.000182013 0.000030046 0.000559000 48 1 0.000047566 0.000294425 0.000028222 49 6 -0.000002887 0.000174296 -0.000209449 50 6 -0.000873389 -0.000347960 0.000370044 51 1 0.000708073 0.000157743 -0.000380661 52 1 0.000014857 -0.000028392 0.000017279 53 1 -0.000007476 0.000232175 0.000057585 54 6 0.000024807 0.000378015 0.000984273 55 1 -0.000152455 -0.000239182 -0.000916267 56 6 -0.000031362 0.000082797 -0.000184425 57 1 -0.000072640 -0.000165349 -0.000127174 58 1 0.000036455 0.000064326 0.000255161 59 17 -0.000020840 0.000088257 -0.000052730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529618 RMS 0.000518096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13886 NET REACTION COORDINATE UP TO THIS POINT = 8.84380 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.901346 0.204884 0.293281 2 6 0 -2.338019 0.265621 -0.631385 3 6 0 -2.427061 -1.011880 -0.163675 4 6 0 -3.172543 -2.049708 -0.948216 5 6 0 -4.607929 -2.229077 -0.416293 6 6 0 -5.357675 -0.910089 -0.529469 7 1 0 -2.763001 0.450442 -1.619072 8 1 0 -3.219267 -1.773068 -2.005219 9 1 0 -2.650560 -3.010423 -0.885608 10 1 0 -5.126853 -2.989204 -1.004537 11 1 0 -4.597423 -2.591999 0.615370 12 1 0 -5.456495 -0.603510 -1.574815 13 6 0 -5.150058 1.587014 -0.187505 14 1 0 -5.006809 1.700036 -1.260278 15 1 0 -6.211365 1.793330 0.016362 16 1 0 -4.576781 2.336353 0.358186 17 6 0 -4.715284 0.047612 1.756383 18 1 0 -3.966350 0.741095 2.143278 19 1 0 -5.668348 0.337246 2.224156 20 1 0 -4.482616 -0.966627 2.070506 21 6 0 -1.774328 -1.486458 1.098529 22 1 0 -0.833503 -1.995154 0.845683 23 1 0 -1.530064 -0.685383 1.793399 24 1 0 -2.390922 -2.220835 1.617742 25 6 0 -1.524732 1.389026 -0.074525 26 1 0 -2.111568 2.314731 -0.102919 27 1 0 -1.247988 1.216341 0.968125 28 6 0 -0.232147 1.605188 -0.907907 29 1 0 0.366019 0.692519 -0.863257 30 1 0 -0.515708 1.739704 -1.959138 31 6 0 1.709220 2.723541 0.242898 32 1 0 2.204216 3.664851 0.484187 33 6 0 0.569132 2.805312 -0.462050 34 6 0 0.020082 4.141141 -0.885672 35 1 0 -0.998625 4.305003 -0.511323 36 1 0 0.638767 4.962836 -0.521173 37 1 0 -0.029195 4.216677 -1.977535 38 6 0 2.432189 1.504511 0.727347 39 1 0 1.868741 0.587822 0.524914 40 7 0 -8.270104 -1.771492 0.180563 41 1 0 -8.467972 -2.474909 -0.525079 42 1 0 -8.395035 -2.223020 1.080107 43 1 0 -8.999631 -1.069968 0.102234 44 1 0 -6.414416 -1.090929 -0.163638 45 1 0 2.533597 1.571183 1.817482 46 6 0 3.833199 1.378445 0.095212 47 1 0 3.724133 1.325735 -0.991905 48 1 0 4.396316 2.297414 0.309230 49 6 0 4.621247 0.189983 0.588114 50 6 0 5.050430 0.241001 2.027285 51 1 0 4.194789 0.156679 2.705164 52 1 0 5.759331 -0.542516 2.292691 53 1 0 5.527250 1.203765 2.241741 54 6 0 4.902828 -0.813837 -0.258232 55 1 0 4.572403 -0.723707 -1.292786 56 6 0 5.652277 -2.060158 0.050519 57 1 0 5.125944 -2.941283 -0.318972 58 1 0 5.853697 -2.193355 1.111801 59 17 0 7.263921 -2.088580 -0.780976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3700430 0.0709560 0.0632668 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1881.8381808001 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000050 0.000054 -0.000016 Rot= 1.000000 0.000007 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95303099 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11340581D+03 **** Warning!!: The smallest alpha delta epsilon is 0.85670572D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002047577 -0.000565678 -0.000367513 2 6 -0.001211598 -0.000199154 -0.000380676 3 6 -0.000515814 0.000173238 -0.000170350 4 6 0.000161486 -0.000065427 0.000112552 5 6 0.000573193 -0.000004014 -0.000421311 6 6 0.000834741 0.000722672 -0.000319628 7 1 0.000137051 -0.000094636 0.000219379 8 1 -0.000008093 0.000018094 -0.000106753 9 1 -0.000018546 0.000041679 0.000051421 10 1 -0.000194498 -0.000205256 -0.000133564 11 1 0.000056120 -0.000120006 0.000110794 12 1 0.000012217 -0.000076388 -0.000060490 13 6 0.001159803 -0.000236411 -0.000077759 14 1 0.000235747 -0.000033985 -0.000947009 15 1 -0.000567320 0.000283035 0.000367379 16 1 0.000458485 0.000173626 0.000238344 17 6 0.000917072 0.000236189 -0.000317811 18 1 0.000039189 0.000047501 0.000057752 19 1 -0.000133532 -0.000052996 0.000087894 20 1 0.000051621 -0.000337895 -0.000011303 21 6 0.002324318 0.000687644 -0.001447128 22 1 -0.001610855 0.000465297 0.000381843 23 1 0.000160100 0.001039606 0.000660044 24 1 -0.001014956 -0.001812942 0.000932220 25 6 -0.000570226 0.000561466 0.000305754 26 1 -0.000030864 0.000133315 -0.000051680 27 1 0.000094917 0.000038118 0.000115230 28 6 -0.000596239 -0.000260145 0.000501128 29 1 0.000093681 -0.000100711 0.000044739 30 1 -0.000102127 -0.000010037 -0.000198090 31 6 -0.000701662 0.000009215 -0.000426971 32 1 -0.000114915 -0.000207149 -0.000022523 33 6 0.000117575 -0.000033264 0.000434298 34 6 -0.000884217 -0.000091154 0.000678624 35 1 0.000654262 0.000076295 -0.000269617 36 1 -0.000030222 0.000036386 0.000126635 37 1 -0.000089764 -0.000116333 -0.000401031 38 6 -0.000279142 -0.000644537 -0.000246027 39 1 0.000081836 0.000314113 0.000114759 40 7 -0.000660807 -0.000093711 -0.000373223 41 1 0.000069331 0.000640344 0.000281892 42 1 -0.000190372 -0.000178534 0.000629663 43 1 0.000072200 -0.000175963 -0.000057170 44 1 -0.000533021 -0.000133181 0.000174883 45 1 0.000120371 -0.000016806 0.000170874 46 6 -0.000042464 0.000547416 0.000237908 47 1 0.000040667 -0.000108277 -0.000174465 48 1 -0.000176882 -0.000411094 -0.000011217 49 6 -0.000232900 0.000218360 0.000217994 50 6 0.000315373 0.000625900 -0.000248795 51 1 -0.000403971 -0.000062136 0.000209584 52 1 0.000133117 -0.000050747 -0.000015921 53 1 -0.000063091 -0.000335048 -0.000045763 54 6 -0.000170253 -0.000563299 -0.000994228 55 1 0.000431179 -0.000058145 0.000955502 56 6 0.000012158 0.000185656 0.000334317 57 1 0.000051417 0.000024467 0.000017436 58 1 -0.000170475 0.000062149 -0.000424476 59 17 -0.000137981 0.000093281 -0.000048349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324318 RMS 0.000488619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14212 NET REACTION COORDINATE UP TO THIS POINT = 8.98592 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.892848 0.204292 0.291798 2 6 0 -2.341991 0.265297 -0.631039 3 6 0 -2.429740 -1.011856 -0.163211 4 6 0 -3.171908 -2.050405 -0.948521 5 6 0 -4.607136 -2.229426 -0.418364 6 6 0 -5.354939 -0.909077 -0.530658 7 1 0 -2.764281 0.445568 -1.621931 8 1 0 -3.216561 -1.774559 -2.005889 9 1 0 -2.648594 -3.010495 -0.883935 10 1 0 -5.126589 -2.990155 -1.007451 11 1 0 -4.596252 -2.593143 0.613976 12 1 0 -5.452286 -0.602262 -1.575270 13 6 0 -5.143006 1.587172 -0.189158 14 1 0 -4.994490 1.699481 -1.265198 15 1 0 -6.206132 1.792158 0.012190 16 1 0 -4.571071 2.338328 0.359228 17 6 0 -4.710177 0.047410 1.755669 18 1 0 -3.973278 0.750464 2.147963 19 1 0 -5.670446 0.319173 2.219404 20 1 0 -4.464028 -0.964725 2.067232 21 6 0 -1.773887 -1.483636 1.099631 22 1 0 -0.837101 -1.985017 0.847773 23 1 0 -1.540636 -0.677214 1.798758 24 1 0 -2.385390 -2.236364 1.617986 25 6 0 -1.528637 1.391086 -0.073734 26 1 0 -2.114916 2.317864 -0.107001 27 1 0 -1.251562 1.222609 0.971558 28 6 0 -0.234952 1.604467 -0.906095 29 1 0 0.362796 0.691486 -0.860552 30 1 0 -0.517180 1.739407 -1.956970 31 6 0 1.707132 2.722234 0.242533 32 1 0 2.202522 3.661835 0.484144 33 6 0 0.566963 2.804891 -0.460379 34 6 0 0.018530 4.140390 -0.884874 35 1 0 -0.998080 4.307113 -0.516029 36 1 0 0.635715 4.963052 -0.517651 37 1 0 -0.027550 4.214265 -1.978821 38 6 0 2.430646 1.503118 0.726340 39 1 0 1.867958 0.587556 0.522222 40 7 0 -8.272260 -1.770798 0.182522 41 1 0 -8.464835 -2.477185 -0.518716 42 1 0 -8.400970 -2.213834 1.087525 43 1 0 -9.002610 -1.070774 0.095296 44 1 0 -6.412834 -1.088408 -0.161711 45 1 0 2.530633 1.569591 1.816745 46 6 0 3.832596 1.378276 0.095601 47 1 0 3.726831 1.325353 -0.991640 48 1 0 4.394425 2.295782 0.312373 49 6 0 4.620236 0.189941 0.588077 50 6 0 5.049792 0.241754 2.027065 51 1 0 4.194203 0.156230 2.705934 52 1 0 5.760566 -0.541451 2.291862 53 1 0 5.526629 1.203282 2.241288 54 6 0 4.903104 -0.814606 -0.258320 55 1 0 4.577992 -0.724370 -1.291959 56 6 0 5.651876 -2.060079 0.050374 57 1 0 5.126226 -2.941074 -0.320216 58 1 0 5.851113 -2.193644 1.110850 59 17 0 7.263600 -2.088517 -0.781057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3701368 0.0709846 0.0632918 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1882.1658436486 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000081 -0.000011 -0.000004 Rot= 1.000000 0.000015 0.000005 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95308840 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11399224D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86140654D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001696219 0.000233535 -0.000342998 2 6 -0.000945256 0.001035259 -0.000614468 3 6 0.000083781 -0.000419558 0.000791415 4 6 0.000489949 -0.000430645 -0.000102032 5 6 0.000006649 -0.000720029 -0.000125699 6 6 0.000035101 -0.000098316 0.000669154 7 1 0.000439467 0.000218097 0.000994037 8 1 -0.000020444 0.000012454 -0.000070695 9 1 -0.000130248 0.000113905 0.000020646 10 1 0.000127934 0.000353950 0.000259813 11 1 -0.000088833 0.000081746 -0.000429828 12 1 -0.000226451 0.000051113 -0.000485022 13 6 0.001844809 0.000548629 -0.001570541 14 1 -0.000332370 -0.000073904 0.001605404 15 1 0.000130481 0.000125303 0.000077961 16 1 -0.000193359 -0.000686350 -0.000496624 17 6 0.001020223 -0.000267459 -0.000463248 18 1 0.000017148 0.000056823 0.000040235 19 1 -0.000112964 0.000054857 0.000067682 20 1 0.000027408 -0.000179868 0.000091301 21 6 -0.004554468 0.000115020 0.003080924 22 1 0.002753525 -0.000800276 -0.000638799 23 1 -0.000229984 -0.001590941 -0.000937941 24 1 0.001600845 0.002867465 -0.001522996 25 6 -0.000850195 0.000284127 0.000589165 26 1 0.000162832 -0.000376785 0.000071208 27 1 -0.000506919 0.000017337 -0.001122451 28 6 -0.000409003 -0.000037752 0.000846445 29 1 0.000029045 -0.000059720 0.000065753 30 1 -0.000217518 -0.000051732 -0.000600990 31 6 -0.000044364 -0.000603859 0.000028361 32 1 0.000215424 0.000571286 0.000095440 33 6 -0.000843444 -0.000400846 -0.000000153 34 6 0.001098277 0.000365930 -0.000989064 35 1 -0.001392286 0.000008521 0.000545414 36 1 -0.000083543 -0.000395406 -0.000305096 37 1 0.000110809 0.000028726 0.000738393 38 6 -0.000115205 -0.000170905 -0.000281793 39 1 -0.000187492 -0.000279471 0.000082717 40 7 -0.000676547 0.001178341 0.001992813 41 1 -0.000244490 -0.000818555 -0.000587908 42 1 -0.000014713 0.000107641 -0.000871672 43 1 0.000314814 -0.000240543 -0.000048156 44 1 0.000534995 0.000113142 -0.000413944 45 1 0.000168911 -0.000108791 0.000082100 46 6 -0.000403466 -0.000108166 0.000131530 47 1 -0.000183877 0.000090928 -0.000285314 48 1 0.000241181 0.000319356 0.000021512 49 6 0.000149549 -0.000560625 -0.000045843 50 6 0.000164379 -0.000642370 0.000048485 51 1 -0.000030106 -0.000006047 -0.000022139 52 1 -0.000304165 0.000246486 -0.000097367 53 1 0.000110827 0.000371970 0.000043213 54 6 0.000005208 0.000475750 0.000695926 55 1 -0.000346288 0.000214635 -0.000556963 56 6 0.000049509 -0.000160655 -0.000123602 57 1 -0.000025548 -0.000006494 0.000015614 58 1 0.000157116 -0.000077649 0.000314577 59 17 -0.000072866 0.000111387 0.000046111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554468 RMS 0.000746996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14241 NET REACTION COORDINATE UP TO THIS POINT = 9.12834 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.885860 0.204294 0.290402 2 6 0 -2.345404 0.267610 -0.630909 3 6 0 -2.429650 -1.011669 -0.162582 4 6 0 -3.170349 -2.051423 -0.948408 5 6 0 -4.606147 -2.230334 -0.419577 6 6 0 -5.353542 -0.908925 -0.530773 7 1 0 -2.765626 0.452379 -1.617124 8 1 0 -3.213838 -1.777440 -2.006667 9 1 0 -2.647104 -3.010975 -0.880796 10 1 0 -5.125772 -2.987987 -1.009879 11 1 0 -4.597378 -2.596236 0.611077 12 1 0 -5.451946 -0.603272 -1.577280 13 6 0 -5.136131 1.587301 -0.191492 14 1 0 -4.994478 1.700702 -1.264557 15 1 0 -6.197373 1.794300 0.014262 16 1 0 -4.560991 2.335728 0.351851 17 6 0 -4.705813 0.046128 1.754485 18 1 0 -3.982941 0.760077 2.152530 19 1 0 -5.672387 0.299633 2.214109 20 1 0 -4.445309 -0.962415 2.065377 21 6 0 -1.776953 -1.482834 1.101266 22 1 0 -0.823841 -1.974248 0.850013 23 1 0 -1.549972 -0.681295 1.802381 24 1 0 -2.384805 -2.230045 1.610977 25 6 0 -1.532348 1.392638 -0.073325 26 1 0 -2.118091 2.319023 -0.106296 27 1 0 -1.261497 1.220604 0.968104 28 6 0 -0.237346 1.603663 -0.904248 29 1 0 0.358270 0.689604 -0.853641 30 1 0 -0.520493 1.732895 -1.958905 31 6 0 1.705918 2.721136 0.242376 32 1 0 2.200473 3.663456 0.483798 33 6 0 0.565218 2.804035 -0.460200 34 6 0 0.017310 4.140492 -0.884868 35 1 0 -1.004447 4.302475 -0.517335 36 1 0 0.632963 4.960941 -0.514696 37 1 0 -0.025195 4.216095 -1.977683 38 6 0 2.430028 1.501867 0.726402 39 1 0 1.866487 0.585416 0.525030 40 7 0 -8.275009 -1.769168 0.184442 41 1 0 -8.463561 -2.483329 -0.511944 42 1 0 -8.408531 -2.205415 1.091023 43 1 0 -9.005744 -1.070734 0.087901 44 1 0 -6.409431 -1.085833 -0.163998 45 1 0 2.533380 1.567901 1.816974 46 6 0 3.831678 1.378186 0.095224 47 1 0 3.725260 1.324619 -0.992745 48 1 0 4.393043 2.296542 0.312129 49 6 0 4.620389 0.189663 0.588345 50 6 0 5.049748 0.241522 2.027192 51 1 0 4.193130 0.154049 2.705159 52 1 0 5.760408 -0.540857 2.290587 53 1 0 5.524878 1.204669 2.242376 54 6 0 4.903119 -0.814216 -0.258158 55 1 0 4.579163 -0.722202 -1.291459 56 6 0 5.651894 -2.059989 0.050092 57 1 0 5.126309 -2.940900 -0.320957 58 1 0 5.850828 -2.194134 1.110709 59 17 0 7.263468 -2.088387 -0.781228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3702390 0.0710039 0.0633091 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1882.4858243799 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000030 -0.000009 -0.000012 Rot= 1.000000 -0.000002 0.000004 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95318889 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11320439D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86606910D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643591 0.000148221 -0.000892274 2 6 -0.000046299 -0.000447245 0.002123681 3 6 -0.000436800 0.001113272 -0.000525638 4 6 0.000429770 -0.000155930 -0.000137217 5 6 0.000019205 0.000336983 -0.000261569 6 6 0.001015666 -0.000068682 -0.000761291 7 1 -0.000800607 -0.000106178 -0.001649043 8 1 0.000025004 0.000014311 0.000211716 9 1 0.000014928 -0.000043841 -0.000045945 10 1 -0.000190632 -0.000363043 -0.000268461 11 1 -0.000024239 -0.000012214 0.000165590 12 1 0.000088797 -0.000049747 0.000480571 13 6 0.000948243 -0.000741295 0.000092600 14 1 0.000157817 -0.000201374 -0.000893136 15 1 -0.000245053 0.000174990 0.000373275 16 1 0.000632461 0.000606558 0.000522285 17 6 0.001249486 0.000052553 -0.000540982 18 1 0.000144221 0.000085058 0.000061219 19 1 -0.000493481 0.000161559 0.000211951 20 1 0.000014491 -0.000350362 0.000008604 21 6 0.003630754 0.000886250 -0.002102550 22 1 -0.002925186 0.000996657 0.000741736 23 1 0.000069558 0.000743207 0.000420129 24 1 -0.001060998 -0.002151946 0.001138024 25 6 -0.001602394 0.000244048 -0.001379029 26 1 0.000034100 -0.000016419 -0.000047613 27 1 0.000724813 -0.000058975 0.001813486 28 6 -0.001150673 -0.000202573 -0.000726208 29 1 0.000193647 -0.000000292 -0.000078767 30 1 0.000533210 0.000010018 0.001292691 31 6 0.000142792 0.000323589 0.000345810 32 1 -0.000167659 -0.000677043 -0.000120465 33 6 -0.000677536 -0.000216557 -0.000193249 34 6 -0.001294668 -0.000862248 0.000237487 35 1 0.000872134 0.000087612 -0.000276792 36 1 0.000185119 0.000458228 0.000143174 37 1 -0.000026188 0.000016061 0.000041992 38 6 -0.000197972 -0.000118901 0.000096125 39 1 0.000112939 0.000102028 -0.000041265 40 7 -0.000796716 0.000513824 0.000568049 41 1 -0.000099915 0.000152272 0.000069008 42 1 -0.000066494 -0.000122513 -0.000039651 43 1 0.000298414 -0.000323597 -0.000127374 44 1 -0.000280885 -0.000091469 0.000163867 45 1 -0.000106766 0.000082757 -0.000173952 46 6 -0.000144165 -0.000386284 -0.000265918 47 1 -0.000026546 0.000137225 0.000237569 48 1 0.000056007 0.000037642 -0.000087303 49 6 -0.000197963 0.000218988 -0.000092866 50 6 -0.000407839 0.000194903 0.000079324 51 1 0.000233307 0.000030729 -0.000071482 52 1 0.000173497 -0.000131067 0.000167025 53 1 -0.000088242 -0.000186485 -0.000045100 54 6 0.000322689 0.000122430 0.000725187 55 1 -0.000474692 0.000101144 -0.000891149 56 6 -0.000016934 -0.000172927 -0.000094326 57 1 -0.000039309 0.000034607 0.000037266 58 1 0.000147916 -0.000056763 0.000219932 59 17 -0.000027725 0.000128248 0.000041247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630754 RMS 0.000670492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13673 NET REACTION COORDINATE UP TO THIS POINT = 9.26507 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.878364 0.204404 0.287917 2 6 0 -2.348849 0.268666 -0.628714 3 6 0 -2.431825 -1.010274 -0.162037 4 6 0 -3.168828 -2.052177 -0.948624 5 6 0 -4.605937 -2.231054 -0.421293 6 6 0 -5.350582 -0.909337 -0.532367 7 1 0 -2.770574 0.447728 -1.620966 8 1 0 -3.211356 -1.778226 -2.006798 9 1 0 -2.644618 -3.011069 -0.879827 10 1 0 -5.125019 -2.989624 -1.013343 11 1 0 -4.598852 -2.598260 0.608747 12 1 0 -5.449746 -0.602766 -1.578256 13 6 0 -5.128868 1.587502 -0.192103 14 1 0 -4.992946 1.699034 -1.267148 15 1 0 -6.188292 1.795418 0.020130 16 1 0 -4.550032 2.336753 0.348280 17 6 0 -4.701337 0.046162 1.752788 18 1 0 -3.992237 0.771059 2.157413 19 1 0 -5.677225 0.281790 2.207266 20 1 0 -4.426125 -0.959692 2.062778 21 6 0 -1.776967 -1.479599 1.101223 22 1 0 -0.830774 -1.967883 0.851815 23 1 0 -1.555298 -0.676574 1.804095 24 1 0 -2.381075 -2.237820 1.612664 25 6 0 -1.536407 1.393149 -0.073070 26 1 0 -2.121361 2.320292 -0.109605 27 1 0 -1.262901 1.227216 0.974185 28 6 0 -0.240498 1.602457 -0.903216 29 1 0 0.356526 0.688523 -0.853007 30 1 0 -0.519289 1.735392 -1.954028 31 6 0 1.704948 2.720292 0.242602 32 1 0 2.200779 3.660493 0.482783 33 6 0 0.562764 2.802356 -0.459433 34 6 0 0.015203 4.138446 -0.883786 35 1 0 -1.005755 4.301289 -0.519887 36 1 0 0.628846 4.960556 -0.510003 37 1 0 -0.021945 4.217628 -1.975282 38 6 0 2.429454 1.501111 0.726767 39 1 0 1.865985 0.584447 0.526309 40 7 0 -8.277068 -1.767624 0.186429 41 1 0 -8.464854 -2.487101 -0.505675 42 1 0 -8.411923 -2.200030 1.093634 43 1 0 -9.007362 -1.071338 0.084861 44 1 0 -6.406449 -1.083235 -0.165784 45 1 0 2.533679 1.567536 1.817265 46 6 0 3.830329 1.377757 0.094466 47 1 0 3.720950 1.324653 -0.993097 48 1 0 4.392281 2.297233 0.308202 49 6 0 4.619926 0.189844 0.587881 50 6 0 5.049560 0.241472 2.026950 51 1 0 4.193800 0.154805 2.704920 52 1 0 5.760493 -0.540711 2.292173 53 1 0 5.524435 1.204486 2.242095 54 6 0 4.902323 -0.814046 -0.258376 55 1 0 4.568306 -0.723869 -1.292741 56 6 0 5.652547 -2.060349 0.051038 57 1 0 5.125594 -2.941438 -0.317201 58 1 0 5.855755 -2.193042 1.112665 59 17 0 7.263390 -2.088192 -0.781386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3704240 0.0710296 0.0633330 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1882.8358860958 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000012 -0.000001 0.000050 Rot= 1.000000 0.000007 0.000002 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95330001 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11378063D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87157041D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001858036 -0.000272397 -0.000338251 2 6 -0.001812261 -0.000028794 -0.001582176 3 6 -0.000187019 -0.000434061 0.000292542 4 6 0.000124175 0.000003045 0.000087420 5 6 0.000199904 -0.000550049 -0.000924991 6 6 0.000490102 0.000566331 -0.000536111 7 1 0.000694651 0.000041856 0.001466112 8 1 0.000015132 -0.000014266 0.000118773 9 1 0.000041838 0.000007588 0.000008549 10 1 0.000147161 0.000338144 0.000142270 11 1 0.000032165 0.000031213 0.000290527 12 1 0.000215208 -0.000102071 0.000235753 13 6 0.001342863 -0.000218560 -0.000647170 14 1 0.000029383 -0.000018806 -0.000187355 15 1 -0.000473922 0.000257868 0.000316189 16 1 0.000350431 0.000025405 0.000123593 17 6 0.000535626 -0.000028942 0.000120435 18 1 -0.000172706 -0.000230743 -0.000175981 19 1 0.000692941 -0.000144939 -0.000209491 20 1 -0.000219544 0.000174232 -0.000086034 21 6 -0.002528944 0.000047640 0.001384919 22 1 0.001724237 -0.000590621 -0.000512868 23 1 0.000041880 -0.000068148 -0.000010777 24 1 0.000525961 0.001102383 -0.000658013 25 6 -0.000399013 0.000977842 0.001566980 26 1 0.000160049 -0.000188834 -0.000008351 27 1 -0.000442254 0.000043732 -0.001503133 28 6 0.000186526 -0.000475727 0.001585118 29 1 -0.000230859 0.000228121 -0.000034648 30 1 -0.000475304 -0.000063698 -0.001318444 31 6 -0.001019776 -0.000818216 -0.000257578 32 1 0.000070463 0.000302627 0.000006833 33 6 0.000359173 -0.000120383 0.000823016 34 6 0.000232071 0.000305478 0.000826494 35 1 -0.000271096 0.000024888 0.000042644 36 1 -0.000110135 -0.000306361 -0.000067852 37 1 -0.000186341 -0.000082615 -0.000806530 38 6 -0.000300115 0.000036783 0.000207979 39 1 0.000112381 0.000071611 -0.000064281 40 7 -0.000038010 -0.000651462 -0.000411557 41 1 0.000063045 0.000698577 0.000258417 42 1 -0.000146167 -0.000255124 0.000832459 43 1 -0.000521502 0.000451336 -0.000208361 44 1 -0.000168368 -0.000080945 0.000219247 45 1 -0.000146117 0.000110922 -0.000181660 46 6 -0.000075462 -0.000032983 -0.000148894 47 1 0.000156833 -0.000118178 0.000123466 48 1 -0.000169022 -0.000303035 0.000038812 49 6 -0.000125806 0.000242064 -0.000002190 50 6 0.000158488 0.000253532 -0.000133258 51 1 -0.000214304 -0.000048703 0.000116996 52 1 -0.000042839 0.000056797 -0.000098851 53 1 0.000025204 -0.000028076 -0.000020357 54 6 -0.000559142 -0.000467444 -0.001150207 55 1 0.000836052 -0.000287468 0.001470633 56 6 0.000010747 0.000507496 0.000544734 57 1 0.000070643 -0.000094635 -0.000026786 58 1 -0.000374196 0.000179981 -0.000806976 59 17 -0.000093145 0.000038791 -0.000131774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528944 RMS 0.000569023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13761 NET REACTION COORDINATE UP TO THIS POINT = 9.40268 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.870013 0.203919 0.285981 2 6 0 -2.353092 0.268922 -0.628616 3 6 0 -2.433309 -1.010805 -0.161396 4 6 0 -3.167917 -2.053009 -0.948500 5 6 0 -4.605110 -2.231553 -0.423508 6 6 0 -5.347033 -0.908244 -0.534155 7 1 0 -2.772246 0.450317 -1.617532 8 1 0 -3.208247 -1.778465 -2.005778 9 1 0 -2.642454 -3.011196 -0.879537 10 1 0 -5.124503 -2.987705 -1.016427 11 1 0 -4.599062 -2.597170 0.608325 12 1 0 -5.442600 -0.600794 -1.578726 13 6 0 -5.121318 1.587185 -0.193346 14 1 0 -4.989301 1.697533 -1.269184 15 1 0 -6.178614 1.798302 0.024386 16 1 0 -4.538046 2.335543 0.343412 17 6 0 -4.696100 0.045585 1.751274 18 1 0 -3.997698 0.779693 2.157181 19 1 0 -5.674851 0.265724 2.203875 20 1 0 -4.408887 -0.956917 2.060454 21 6 0 -1.779383 -1.478245 1.102880 22 1 0 -0.824333 -1.957753 0.853299 23 1 0 -1.564846 -0.674985 1.807776 24 1 0 -2.379393 -2.238972 1.608936 25 6 0 -1.540532 1.395302 -0.072001 26 1 0 -2.124132 2.321805 -0.108876 27 1 0 -1.269042 1.226497 0.971490 28 6 0 -0.242765 1.602383 -0.900782 29 1 0 0.352408 0.688269 -0.849101 30 1 0 -0.522393 1.730880 -1.955720 31 6 0 1.702750 2.718474 0.242440 32 1 0 2.199544 3.658635 0.481400 33 6 0 0.561210 2.802081 -0.457675 34 6 0 0.013984 4.138214 -0.883538 35 1 0 -1.007668 4.300702 -0.521508 36 1 0 0.627918 4.959626 -0.510152 37 1 0 -0.025403 4.214071 -1.978337 38 6 0 2.427617 1.500211 0.725761 39 1 0 1.865542 0.584096 0.522234 40 7 0 -8.278766 -1.767082 0.188965 41 1 0 -8.461767 -2.487106 -0.500138 42 1 0 -8.418964 -2.191999 1.100759 43 1 0 -9.009822 -1.070661 0.077713 44 1 0 -6.402446 -1.081020 -0.163514 45 1 0 2.528524 1.566300 1.815954 46 6 0 3.829494 1.376998 0.094485 47 1 0 3.722111 1.324275 -0.992684 48 1 0 4.390793 2.295292 0.309771 49 6 0 4.618820 0.189804 0.587894 50 6 0 5.048888 0.242300 2.026789 51 1 0 4.193352 0.152965 2.705818 52 1 0 5.761568 -0.539063 2.290483 53 1 0 5.522909 1.205515 2.241581 54 6 0 4.901964 -0.814698 -0.258066 55 1 0 4.575823 -0.723432 -1.290599 56 6 0 5.651625 -2.059682 0.050470 57 1 0 5.125988 -2.941237 -0.319708 58 1 0 5.851002 -2.193678 1.110409 59 17 0 7.263105 -2.088140 -0.781298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3705635 0.0710644 0.0633628 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1883.4152607577 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000101 0.000050 -0.000061 Rot= 1.000000 0.000016 -0.000001 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95341413 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11396390D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87748845D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001623495 -0.000170038 -0.000222187 2 6 -0.000441282 0.000507180 0.001000561 3 6 -0.000103560 0.000322044 0.000116194 4 6 0.000475179 -0.000276280 0.000142392 5 6 0.000316898 -0.000040436 0.000294943 6 6 0.000203552 -0.000044935 0.000557289 7 1 -0.000303169 -0.000031846 -0.000730701 8 1 -0.000088225 0.000042922 -0.000414734 9 1 -0.000014530 -0.000032635 0.000074613 10 1 -0.000100768 -0.000254168 -0.000045287 11 1 -0.000064304 0.000002178 -0.000515058 12 1 -0.000273147 0.000010160 -0.000531494 13 6 0.001704517 -0.000060463 -0.000856557 14 1 -0.000098982 0.000046296 -0.000081140 15 1 -0.000658317 0.000191506 0.000307867 16 1 0.000367124 0.000065560 0.000145010 17 6 0.001275428 -0.000073785 -0.000217323 18 1 -0.000031115 -0.000303837 0.000093863 19 1 -0.000105918 0.000157021 0.000000992 20 1 -0.000099207 0.000038537 -0.000006241 21 6 0.000587225 0.000679261 -0.000162672 22 1 -0.000555481 0.000191958 0.000158887 23 1 -0.000016494 -0.000031441 -0.000012520 24 1 -0.000180831 -0.000401036 0.000202963 25 6 -0.000663270 -0.000424702 -0.000625522 26 1 -0.000235896 0.000366558 -0.000059349 27 1 0.000171873 -0.000015369 0.000828863 28 6 -0.001126929 -0.000192964 -0.000575310 29 1 0.000087024 -0.000180667 0.000123077 30 1 0.000270309 0.000068725 0.000861617 31 6 0.000336760 -0.000088333 0.000235258 32 1 0.000073457 0.000260773 0.000068445 33 6 -0.001251522 -0.000204791 -0.000450925 34 6 -0.000125303 -0.000291972 -0.001068130 35 1 -0.000203791 0.000109039 0.000241826 36 1 -0.000043736 0.000035457 -0.000197133 37 1 0.000195692 -0.000020536 0.001197792 38 6 -0.000092544 -0.000219475 -0.000213486 39 1 -0.000121408 -0.000294156 0.000036834 40 7 -0.000858773 0.001845356 0.001992476 41 1 -0.000259450 -0.001227369 -0.000818360 42 1 -0.000028059 0.000043204 -0.000792178 43 1 0.000590493 -0.000398459 0.000097736 44 1 0.000316445 0.000169827 -0.000422728 45 1 0.000121880 -0.000040275 0.000190711 46 6 -0.000414354 -0.000079961 0.000152531 47 1 -0.000033822 -0.000073572 -0.000249512 48 1 0.000136576 0.000291934 0.000101319 49 6 0.000053968 -0.000329629 0.000014710 50 6 -0.000168096 -0.000312791 0.000083641 51 1 0.000160433 0.000088443 -0.000122210 52 1 -0.000112064 0.000124001 -0.000048634 53 1 -0.000010208 0.000127852 0.000028638 54 6 0.000161295 0.000386359 0.000916273 55 1 -0.000397290 0.000052242 -0.001020854 56 6 -0.000129141 -0.000388933 -0.000511594 57 1 0.000056509 0.000164168 0.000034330 58 1 0.000219273 -0.000029238 0.000627239 59 17 -0.000094422 0.000145535 0.000042950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992476 RMS 0.000473309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14013 NET REACTION COORDINATE UP TO THIS POINT = 9.54281 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.860495 0.203834 0.283799 2 6 0 -2.357688 0.271155 -0.626863 3 6 0 -2.434429 -1.010195 -0.160905 4 6 0 -3.165892 -2.054394 -0.948897 5 6 0 -4.603575 -2.232331 -0.424942 6 6 0 -5.344699 -0.907992 -0.534889 7 1 0 -2.774967 0.449607 -1.618680 8 1 0 -3.206061 -1.781938 -2.007883 9 1 0 -2.640363 -3.012192 -0.876379 10 1 0 -5.123002 -2.988588 -1.018844 11 1 0 -4.599622 -2.599953 0.604870 12 1 0 -5.442656 -0.601953 -1.581923 13 6 0 -5.113559 1.587741 -0.195597 14 1 0 -4.984522 1.696272 -1.271196 15 1 0 -6.171174 1.799838 0.024673 16 1 0 -4.528231 2.335057 0.340457 17 6 0 -4.689053 0.044809 1.749601 18 1 0 -3.997194 0.783112 2.158807 19 1 0 -5.672365 0.257199 2.199074 20 1 0 -4.396575 -0.956210 2.059132 21 6 0 -1.779908 -1.475945 1.103672 22 1 0 -0.822475 -1.948575 0.854886 23 1 0 -1.572270 -0.672696 1.810976 24 1 0 -2.375972 -2.243598 1.606595 25 6 0 -1.545189 1.396752 -0.071169 26 1 0 -2.128424 2.324851 -0.113117 27 1 0 -1.274653 1.232191 0.975490 28 6 0 -0.247358 1.600472 -0.899532 29 1 0 0.347342 0.685643 -0.845214 30 1 0 -0.524645 1.730142 -1.952457 31 6 0 1.701002 2.717714 0.242410 32 1 0 2.196780 3.660674 0.480764 33 6 0 0.557527 2.800181 -0.457573 34 6 0 0.011495 4.136614 -0.882906 35 1 0 -1.010158 4.298749 -0.518183 36 1 0 0.626203 4.957843 -0.510100 37 1 0 -0.026052 4.215898 -1.974832 38 6 0 2.426685 1.499124 0.725788 39 1 0 1.865446 0.580042 0.522997 40 7 0 -8.281929 -1.764421 0.191197 41 1 0 -8.464516 -2.491079 -0.495301 42 1 0 -8.422914 -2.187739 1.101589 43 1 0 -9.012725 -1.070554 0.076924 44 1 0 -6.398462 -1.076898 -0.166974 45 1 0 2.528356 1.565434 1.816271 46 6 0 3.828754 1.376690 0.094976 47 1 0 3.722546 1.322719 -0.992892 48 1 0 4.389054 2.296149 0.311523 49 6 0 4.618779 0.189449 0.588041 50 6 0 5.048074 0.241963 2.026852 51 1 0 4.192773 0.153877 2.704958 52 1 0 5.760403 -0.538671 2.290758 53 1 0 5.520872 1.206484 2.241838 54 6 0 4.902020 -0.814416 -0.258144 55 1 0 4.576038 -0.724731 -1.292645 56 6 0 5.651541 -2.059871 0.050422 57 1 0 5.125876 -2.940789 -0.319800 58 1 0 5.851460 -2.192987 1.111399 59 17 0 7.262844 -2.087870 -0.781416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3707301 0.0710949 0.0633907 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1883.7587452237 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000014 -0.000006 0.000002 Rot= 1.000000 0.000001 0.000004 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95352929 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11378719D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88342741D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287272 -0.000005020 -0.000519740 2 6 -0.001040850 -0.000490155 0.000099686 3 6 -0.000128523 0.000447989 -0.000052705 4 6 0.000327984 0.000057733 -0.000186899 5 6 -0.000276339 -0.000054373 -0.000712894 6 6 0.001043027 0.000046305 -0.001229005 7 1 0.000059360 0.000022471 0.000209079 8 1 0.000095642 -0.000057771 0.000350060 9 1 0.000079004 -0.000002974 -0.000013846 10 1 0.000070603 0.000106292 0.000030977 11 1 0.000061371 -0.000080517 0.000341485 12 1 0.000219593 -0.000146917 0.000771785 13 6 0.001217314 -0.000401656 0.000040640 14 1 0.000038454 0.000260222 -0.000541026 15 1 -0.000008621 -0.000024958 0.000250148 16 1 0.000301558 0.000185492 -0.000044705 17 6 0.000538606 0.000109396 0.000036401 18 1 -0.000013384 -0.000285733 0.000128077 19 1 0.000603462 0.000033061 -0.000287381 20 1 -0.000133912 0.000097810 -0.000085038 21 6 -0.000489797 0.000397216 0.000308437 22 1 0.000117224 -0.000020022 -0.000030933 23 1 -0.000035610 -0.000181858 -0.000100885 24 1 0.000186140 0.000252020 -0.000110008 25 6 -0.001008277 0.000708422 0.000552058 26 1 0.000225274 -0.000341090 0.000131531 27 1 -0.000240358 0.000050058 -0.000559318 28 6 -0.000062134 -0.000214932 0.000861487 29 1 -0.000070110 0.000086744 -0.000027565 30 1 -0.000205549 -0.000060849 -0.000564079 31 6 -0.000619108 0.000321456 -0.000296428 32 1 -0.000328431 -0.000948969 -0.000170943 33 6 0.000514364 -0.000223514 0.000539871 34 6 -0.000504189 0.000008580 0.000732494 35 1 0.000256755 0.000216755 -0.000177829 36 1 -0.000092552 -0.000094218 0.000097358 37 1 -0.000201329 -0.000205292 -0.000514733 38 6 -0.000561252 -0.000845227 -0.000187007 39 1 0.000321409 0.000869627 0.000177181 40 7 -0.000086237 -0.000748032 -0.000849361 41 1 0.000152037 0.000854321 0.000523735 42 1 -0.000191344 -0.000301137 0.000912654 43 1 -0.000461198 0.000463615 -0.000125261 44 1 -0.000454404 -0.000087203 0.000292162 45 1 0.000028684 -0.000035258 -0.000026591 46 6 -0.000144767 0.000086561 -0.000212961 47 1 -0.000059358 0.000149886 0.000175174 48 1 -0.000006862 -0.000132147 -0.000112616 49 6 -0.000262805 0.000122616 0.000003724 50 6 0.000103068 0.000510097 -0.000143848 51 1 -0.000281581 -0.000102060 0.000204416 52 1 0.000194902 -0.000146255 0.000128868 53 1 -0.000029621 -0.000290185 -0.000088116 54 6 0.000025870 -0.000109951 -0.000248121 55 1 -0.000122402 0.000166539 0.000105834 56 6 0.000137774 0.000067566 0.000232021 57 1 -0.000070052 -0.000112503 0.000007564 58 1 0.000054319 -0.000062109 -0.000045805 59 17 -0.000070113 0.000114036 0.000020743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287272 RMS 0.000381048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14310 NET REACTION COORDINATE UP TO THIS POINT = 9.68591 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.851789 0.203244 0.280915 2 6 0 -2.362205 0.271879 -0.625980 3 6 0 -2.436138 -1.009417 -0.160079 4 6 0 -3.164023 -2.055130 -0.948894 5 6 0 -4.603359 -2.233426 -0.427264 6 6 0 -5.340766 -0.908224 -0.536935 7 1 0 -2.778668 0.449194 -1.618372 8 1 0 -3.201017 -1.782549 -2.006747 9 1 0 -2.637000 -3.012105 -0.875389 10 1 0 -5.122295 -2.988438 -1.022395 11 1 0 -4.599406 -2.601622 0.603365 12 1 0 -5.436947 -0.601465 -1.582104 13 6 0 -5.104881 1.587840 -0.196808 14 1 0 -4.977112 1.698084 -1.272923 15 1 0 -6.159880 1.800710 0.028600 16 1 0 -4.516268 2.334250 0.335860 17 6 0 -4.683413 0.044647 1.747778 18 1 0 -3.996654 0.785399 2.160860 19 1 0 -5.667805 0.251982 2.193985 20 1 0 -4.386543 -0.955105 2.057686 21 6 0 -1.781548 -1.473547 1.104615 22 1 0 -0.820165 -1.939060 0.856318 23 1 0 -1.579118 -0.671324 1.812992 24 1 0 -2.372717 -2.244424 1.605618 25 6 0 -1.550337 1.398533 -0.070238 26 1 0 -2.131713 2.325926 -0.112335 27 1 0 -1.283802 1.233536 0.975185 28 6 0 -0.250009 1.599644 -0.896665 29 1 0 0.343394 0.684107 -0.839384 30 1 0 -0.527271 1.726011 -1.951771 31 6 0 1.698997 2.715685 0.241982 32 1 0 2.197430 3.651434 0.480203 33 6 0 0.556156 2.799641 -0.455889 34 6 0 0.009606 4.136059 -0.881683 35 1 0 -1.010325 4.300927 -0.517149 36 1 0 0.625168 4.957119 -0.510070 37 1 0 -0.030302 4.212143 -1.975382 38 6 0 2.424464 1.497324 0.725254 39 1 0 1.861874 0.584424 0.523192 40 7 0 -8.284018 -1.763333 0.193541 41 1 0 -8.465602 -2.490019 -0.489818 42 1 0 -8.429986 -2.180377 1.108502 43 1 0 -9.014292 -1.068383 0.072691 44 1 0 -6.396206 -1.073788 -0.166337 45 1 0 2.527182 1.563457 1.815705 46 6 0 3.826322 1.376538 0.093828 47 1 0 3.719561 1.323923 -0.993467 48 1 0 4.386624 2.295191 0.309964 49 6 0 4.617410 0.189699 0.587421 50 6 0 5.047856 0.242697 2.026404 51 1 0 4.191960 0.150737 2.705713 52 1 0 5.762721 -0.537149 2.290324 53 1 0 5.520018 1.206114 2.241282 54 6 0 4.901218 -0.814628 -0.258559 55 1 0 4.570155 -0.725348 -1.292678 56 6 0 5.652304 -2.060013 0.051552 57 1 0 5.125839 -2.942104 -0.316015 58 1 0 5.855323 -2.191494 1.113111 59 17 0 7.262676 -2.087723 -0.781515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3709164 0.0711309 0.0634218 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.3226767092 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000067 0.000032 0.000060 Rot= 1.000000 0.000017 -0.000001 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95362188 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11419067D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89098695D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001654035 -0.000077782 -0.000071094 2 6 -0.001003944 0.000331449 -0.000137950 3 6 -0.000156168 -0.000137629 0.000110926 4 6 0.000244666 -0.000233849 0.000384728 5 6 0.000589187 -0.000192811 -0.000033324 6 6 -0.000225018 0.000174608 0.000320441 7 1 0.000108581 -0.000010950 0.000219236 8 1 -0.000110073 0.000055831 -0.000406001 9 1 0.000002449 0.000040128 0.000082479 10 1 -0.000024809 -0.000089678 -0.000050769 11 1 -0.000073906 0.000065206 -0.000277962 12 1 -0.000060427 0.000036430 -0.000319691 13 6 0.001917463 -0.000532322 -0.000773944 14 1 -0.000324190 0.000095810 -0.000258390 15 1 -0.000759621 0.000211172 0.000199437 16 1 0.000455337 0.000308512 0.000357422 17 6 0.001143578 -0.000180476 -0.000250401 18 1 0.000109673 -0.000209152 -0.000053108 19 1 -0.000139080 0.000069280 0.000026549 20 1 -0.000274327 0.000126465 -0.000089215 21 6 0.000198222 0.000489456 -0.000242919 22 1 -0.000084924 -0.000061794 -0.000030300 23 1 0.000055976 0.000424040 0.000327576 24 1 -0.000250666 -0.000377180 0.000116649 25 6 -0.000738868 -0.000131862 -0.000497063 26 1 -0.000289664 0.000438214 -0.000142960 27 1 0.000309374 -0.000097895 0.000757485 28 6 -0.000639905 -0.000128630 0.000106122 29 1 -0.000094147 0.000117917 -0.000048752 30 1 0.000227985 -0.000014521 0.000444256 31 6 -0.000258913 -0.002074258 0.000176727 32 1 0.000794398 0.002326400 0.000332010 33 6 -0.001382228 -0.000391468 -0.000395367 34 6 0.000242333 -0.000176436 -0.000500049 35 1 -0.000480091 0.000083285 0.000211125 36 1 0.000018929 -0.000038770 -0.000128300 37 1 0.000010376 -0.000050861 0.000530614 38 6 0.000481099 0.001383613 0.000291563 39 1 -0.000700464 -0.001917892 -0.000350629 40 7 -0.000786757 0.001046149 0.001931760 41 1 -0.000103881 -0.000874540 -0.000488957 42 1 0.000097203 0.000192632 -0.001052539 43 1 0.000297665 -0.000041181 0.000057476 44 1 0.000643867 0.000075333 -0.000284592 45 1 -0.000034828 0.000041235 -0.000054383 46 6 -0.000287628 -0.000610193 0.000227633 47 1 -0.000015294 -0.000073397 -0.000204545 48 1 0.000093667 0.000318962 0.000081501 49 6 -0.000008583 -0.000184412 -0.000180911 50 6 -0.000420243 -0.000786271 0.000218584 51 1 0.000515328 0.000169589 -0.000369301 52 1 -0.000328413 0.000260068 -0.000177129 53 1 0.000071719 0.000503807 0.000136474 54 6 -0.000344271 -0.000110826 -0.000271891 55 1 0.000408663 -0.000134349 0.000753443 56 6 -0.000082737 0.000281175 0.000441091 57 1 0.000138538 0.000101479 0.000062199 58 1 -0.000285233 0.000112990 -0.000650885 59 17 -0.000061010 0.000060147 -0.000112188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326400 RMS 0.000524757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14457 NET REACTION COORDINATE UP TO THIS POINT = 9.83048 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.843455 0.203296 0.279089 2 6 0 -2.366640 0.272330 -0.625196 3 6 0 -2.437348 -1.009748 -0.159899 4 6 0 -3.162423 -2.056040 -0.948919 5 6 0 -4.601889 -2.233922 -0.429241 6 6 0 -5.338026 -0.907469 -0.538415 7 1 0 -2.781928 0.449947 -1.616823 8 1 0 -3.198140 -1.784763 -2.007820 9 1 0 -2.634839 -3.012296 -0.873269 10 1 0 -5.120399 -2.988149 -1.026081 11 1 0 -4.600060 -2.602850 0.600740 12 1 0 -5.430677 -0.600152 -1.583681 13 6 0 -5.096251 1.587926 -0.198264 14 1 0 -4.974099 1.698413 -1.274321 15 1 0 -6.150458 1.802216 0.032643 16 1 0 -4.503831 2.333878 0.332567 17 6 0 -4.678363 0.044035 1.746106 18 1 0 -3.995670 0.786700 2.160576 19 1 0 -5.665095 0.245808 2.189498 20 1 0 -4.378431 -0.954165 2.055925 21 6 0 -1.781979 -1.471388 1.105242 22 1 0 -0.817370 -1.929229 0.857869 23 1 0 -1.587912 -0.667343 1.816533 24 1 0 -2.368646 -2.249640 1.603364 25 6 0 -1.555246 1.399711 -0.069782 26 1 0 -2.138068 2.328290 -0.116264 27 1 0 -1.289236 1.238356 0.978596 28 6 0 -0.253581 1.598746 -0.894806 29 1 0 0.337983 0.682929 -0.835754 30 1 0 -0.528465 1.724219 -1.949672 31 6 0 1.697286 2.714094 0.242130 32 1 0 2.192790 3.663204 0.477346 33 6 0 0.552510 2.797404 -0.455160 34 6 0 0.007407 4.134419 -0.881330 35 1 0 -1.011882 4.301390 -0.514228 36 1 0 0.625561 4.955008 -0.513262 37 1 0 -0.036491 4.207758 -1.975271 38 6 0 2.424370 1.496850 0.726103 39 1 0 1.864196 0.572436 0.525338 40 7 0 -8.286329 -1.761085 0.196175 41 1 0 -8.466595 -2.492578 -0.484336 42 1 0 -8.436525 -2.173934 1.111033 43 1 0 -9.014829 -1.065348 0.068539 44 1 0 -6.390280 -1.070445 -0.168446 45 1 0 2.527619 1.563243 1.816456 46 6 0 3.825616 1.375715 0.093881 47 1 0 3.715551 1.322792 -0.993769 48 1 0 4.386074 2.295929 0.307241 49 6 0 4.616964 0.189359 0.587662 50 6 0 5.047387 0.242413 2.026346 51 1 0 4.193057 0.151980 2.704962 52 1 0 5.761476 -0.536382 2.289715 53 1 0 5.517822 1.208846 2.240864 54 6 0 4.900442 -0.814761 -0.257976 55 1 0 4.571703 -0.723675 -1.290047 56 6 0 5.651791 -2.059102 0.051254 57 1 0 5.126077 -2.941330 -0.316796 58 1 0 5.852525 -2.192170 1.110979 59 17 0 7.262489 -2.087394 -0.781681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3711261 0.0711632 0.0634522 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1884.7630212839 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000034 0.000096 -0.000038 Rot= 1.000000 0.000015 0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95370435 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11393983D+03 **** Warning!!: The smallest alpha delta epsilon is 0.89685238D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001700782 -0.000309980 -0.000353990 2 6 -0.000614652 0.000420768 0.000694727 3 6 0.000004362 0.000163381 0.000261955 4 6 0.000245704 -0.000340631 -0.000178167 5 6 0.000158848 -0.000082384 -0.000260498 6 6 0.001306275 0.000151466 -0.000112679 7 1 -0.000150346 -0.000036442 -0.000435861 8 1 -0.000059265 -0.000005439 0.000019105 9 1 0.000055135 -0.000093043 0.000060861 10 1 -0.000017345 0.000014671 0.000040648 11 1 -0.000033498 -0.000026756 -0.000046744 12 1 -0.000251411 0.000014800 -0.000353529 13 6 0.001671540 0.000029836 0.000116379 14 1 -0.000199682 0.000110695 -0.000683714 15 1 -0.000365319 0.000164899 0.000144078 16 1 0.000104745 -0.000016117 0.000033909 17 6 0.000848352 -0.000069871 -0.000415276 18 1 0.000329294 0.000107618 0.000255308 19 1 -0.000125999 0.000153155 0.000066783 20 1 -0.000158458 -0.000288507 0.000002800 21 6 -0.000572816 0.000657983 0.000810813 22 1 0.000335432 -0.000090988 -0.000070727 23 1 -0.000054891 -0.000529044 -0.000384229 24 1 0.000202993 0.000403630 -0.000265519 25 6 -0.001174328 0.000795641 0.000550373 26 1 0.000463860 -0.000578884 0.000015689 27 1 -0.000147761 0.000019020 -0.000609931 28 6 -0.001037454 -0.000398217 0.000391658 29 1 0.000231199 -0.000218227 0.000045757 30 1 -0.000042247 0.000007188 -0.000126130 31 6 0.000414314 0.003070025 0.000378448 32 1 -0.001237180 -0.003768514 -0.000552240 33 6 0.000183490 0.000044577 0.000484330 34 6 -0.000339350 -0.000413048 -0.000605161 35 1 -0.000122376 0.000096122 0.000149855 36 1 0.000003481 -0.000021205 -0.000133326 37 1 0.000088248 0.000030310 0.000649656 38 6 -0.001300102 -0.002459571 -0.000234165 39 1 0.001237007 0.002901127 0.000411596 40 7 -0.000802864 0.000498607 0.000237560 41 1 0.000054771 0.000086396 0.000130689 42 1 -0.000080027 -0.000045780 -0.000015549 43 1 0.000307744 -0.000212784 0.000093860 44 1 -0.000583303 -0.000100373 0.000045917 45 1 -0.000059922 0.000094865 -0.000034100 46 6 -0.000160160 0.000133270 -0.000297285 47 1 0.000221418 -0.000184912 0.000208458 48 1 -0.000119060 -0.000171806 0.000083840 49 6 -0.000160583 0.000152132 0.000051496 50 6 0.000111725 0.001173201 -0.000333732 51 1 -0.000424683 -0.000081510 0.000306382 52 1 0.000355090 -0.000247719 0.000104813 53 1 -0.000150781 -0.000650387 -0.000088010 54 6 0.000214085 -0.000014270 0.000613093 55 1 -0.000172089 -0.000115483 -0.000850996 56 6 -0.000230875 -0.000206983 -0.000648271 57 1 0.000047034 0.000079982 -0.000066156 58 1 0.000184920 0.000054294 0.000687904 59 17 -0.000133024 0.000149216 0.000007245 ------------------------------------------------------------------- Cartesian Forces: Max 0.003768514 RMS 0.000629629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14107 NET REACTION COORDINATE UP TO THIS POINT = 9.97154 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.835535 0.202984 0.277211 2 6 0 -2.370986 0.274177 -0.623986 3 6 0 -2.437804 -1.009311 -0.159259 4 6 0 -3.160655 -2.058040 -0.948626 5 6 0 -4.600657 -2.234585 -0.430728 6 6 0 -5.334614 -0.907029 -0.539904 7 1 0 -2.785764 0.449166 -1.617549 8 1 0 -3.195387 -1.790120 -2.009000 9 1 0 -2.631929 -3.014253 -0.867767 10 1 0 -5.118231 -2.988082 -1.029636 11 1 0 -4.601537 -2.605085 0.597984 12 1 0 -5.428402 -0.600436 -1.586935 13 6 0 -5.089041 1.588405 -0.199727 14 1 0 -4.971414 1.698404 -1.277191 15 1 0 -6.142133 1.805118 0.036071 16 1 0 -4.492250 2.333243 0.328552 17 6 0 -4.673229 0.043047 1.744773 18 1 0 -3.994163 0.787883 2.161665 19 1 0 -5.662307 0.239769 2.185190 20 1 0 -4.370775 -0.954039 2.054710 21 6 0 -1.782518 -1.469325 1.106174 22 1 0 -0.810970 -1.917565 0.859193 23 1 0 -1.597995 -0.666903 1.821429 24 1 0 -2.365300 -2.254362 1.597154 25 6 0 -1.559927 1.401519 -0.069351 26 1 0 -2.138989 2.330115 -0.119700 27 1 0 -1.296556 1.242385 0.979789 28 6 0 -0.256905 1.596864 -0.892708 29 1 0 0.334487 0.680108 -0.830591 30 1 0 -0.530066 1.720894 -1.947985 31 6 0 1.696128 2.714060 0.242545 32 1 0 2.195649 3.647570 0.478042 33 6 0 0.551013 2.796758 -0.454259 34 6 0 0.004932 4.133252 -0.880946 35 1 0 -1.013467 4.299925 -0.506730 36 1 0 0.626639 4.953716 -0.518119 37 1 0 -0.044156 4.207794 -1.972985 38 6 0 2.422396 1.495418 0.725358 39 1 0 1.861757 0.582422 0.522071 40 7 0 -8.288593 -1.759024 0.198107 41 1 0 -8.470226 -2.495545 -0.478099 42 1 0 -8.442797 -2.167192 1.114021 43 1 0 -9.014475 -1.062693 0.065857 44 1 0 -6.387928 -1.067320 -0.171593 45 1 0 2.523475 1.561740 1.815640 46 6 0 3.824357 1.374989 0.094036 47 1 0 3.717366 1.320238 -0.993630 48 1 0 4.383222 2.295479 0.309822 49 6 0 4.616397 0.189228 0.587604 50 6 0 5.046141 0.243258 2.026207 51 1 0 4.191964 0.152583 2.705232 52 1 0 5.762219 -0.535072 2.290120 53 1 0 5.516055 1.208247 2.241032 54 6 0 4.900872 -0.814826 -0.258024 55 1 0 4.575071 -0.725314 -1.292114 56 6 0 5.651053 -2.059095 0.050575 57 1 0 5.126411 -2.940474 -0.319733 58 1 0 5.849918 -2.191707 1.111159 59 17 0 7.262290 -2.087254 -0.781655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3712837 0.0711944 0.0634796 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1885.2163672792 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000024 -0.000045 -0.000027 Rot= 1.000000 0.000003 0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95381013 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11323608D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90259969D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648117 -0.000123014 -0.000690625 2 6 -0.001142083 -0.000370406 -0.000024772 3 6 -0.000222215 0.000503555 -0.000280584 4 6 0.000861555 -0.000409302 -0.000008921 5 6 -0.000104077 -0.000135030 -0.000787340 6 6 0.000654706 0.000145040 -0.001054231 7 1 0.000174834 -0.000018827 0.000300018 8 1 0.000116242 -0.000012756 0.000445002 9 1 -0.000244529 0.000405469 -0.000132940 10 1 -0.000061813 0.000137546 0.000112766 11 1 0.000035936 -0.000085927 0.000400254 12 1 0.000090878 -0.000112386 0.000610562 13 6 0.001618578 0.000106040 -0.000066203 14 1 -0.000226319 0.000066768 -0.000096377 15 1 -0.000046478 0.000065097 0.000110156 16 1 -0.000088215 -0.000118190 -0.000135810 17 6 0.000769608 0.000219120 -0.000477605 18 1 0.000220998 0.000038762 0.000251042 19 1 -0.000074709 0.000217431 0.000099976 20 1 -0.000077853 -0.000494855 0.000022188 21 6 0.000486975 0.000172885 0.000171688 22 1 -0.000865782 0.000336335 0.000293568 23 1 -0.000022028 -0.000364214 -0.000299871 24 1 0.000305490 0.000155133 0.000009695 25 6 -0.000571566 0.000250729 0.000530368 26 1 -0.000267740 0.000265484 0.000003597 27 1 -0.000066991 -0.000056398 -0.000458746 28 6 0.000008843 -0.000296363 0.000804399 29 1 -0.000119091 0.000232750 -0.000062915 30 1 -0.000024627 -0.000010340 -0.000220221 31 6 -0.001851748 -0.003752571 -0.000974861 32 1 0.001252578 0.003576350 0.000551612 33 6 -0.000088312 -0.000190045 0.000165305 34 6 -0.000866758 -0.000151330 0.000867251 35 1 0.000813808 0.000250841 -0.000275117 36 1 -0.000228340 -0.000057512 0.000102627 37 1 -0.000085771 -0.000252021 -0.000354452 38 6 0.000463376 0.001732370 0.000115518 39 1 -0.001084330 -0.002239000 -0.000352372 40 7 -0.000400018 -0.000730465 -0.000362033 41 1 0.000194939 0.000872400 0.000496865 42 1 -0.000006799 -0.000049927 0.000411970 43 1 -0.000274480 0.000276150 -0.000132508 44 1 -0.000177978 -0.000118671 0.000188328 45 1 0.000127772 -0.000044473 0.000146555 46 6 -0.000191620 -0.000002474 -0.000100519 47 1 -0.000017413 0.000136798 0.000112184 48 1 0.000004595 -0.000137110 -0.000112021 49 6 -0.000230659 0.000055781 0.000014884 50 6 0.000361181 -0.000267452 -0.000053107 51 1 -0.000345543 -0.000147854 0.000214315 52 1 -0.000209726 0.000146633 -0.000035787 53 1 0.000167629 0.000247259 -0.000036004 54 6 -0.000081858 0.000248343 -0.000167996 55 1 -0.000237315 0.000162143 -0.000204365 56 6 0.000209995 -0.000165003 -0.000074206 57 1 -0.000163622 -0.000143324 0.000013003 58 1 0.000260356 -0.000142588 0.000364999 59 17 -0.000080582 0.000176619 0.000101811 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752571 RMS 0.000609921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13826 NET REACTION COORDINATE UP TO THIS POINT = 10.10981 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.827161 0.202189 0.274403 2 6 0 -2.374910 0.274773 -0.623329 3 6 0 -2.439031 -1.008772 -0.158730 4 6 0 -3.158386 -2.059131 -0.948311 5 6 0 -4.600153 -2.235339 -0.432955 6 6 0 -5.331549 -0.906936 -0.541992 7 1 0 -2.788441 0.448517 -1.617459 8 1 0 -3.189809 -1.790764 -2.007302 9 1 0 -2.630174 -3.013931 -0.867185 10 1 0 -5.117791 -2.987384 -1.032721 11 1 0 -4.601950 -2.606239 0.596559 12 1 0 -5.424574 -0.599822 -1.588137 13 6 0 -5.081388 1.588833 -0.200736 14 1 0 -4.968390 1.699687 -1.278212 15 1 0 -6.131296 1.808628 0.040955 16 1 0 -4.480182 2.331379 0.322198 17 6 0 -4.668349 0.042626 1.743109 18 1 0 -3.990186 0.786615 2.163672 19 1 0 -5.658285 0.240107 2.180697 20 1 0 -4.366183 -0.955035 2.054499 21 6 0 -1.783059 -1.467038 1.106928 22 1 0 -0.811778 -1.910226 0.861270 23 1 0 -1.602003 -0.665734 1.822085 24 1 0 -2.361193 -2.254702 1.597513 25 6 0 -1.564590 1.403708 -0.068638 26 1 0 -2.145804 2.332683 -0.121844 27 1 0 -1.305047 1.243683 0.978733 28 6 0 -0.259730 1.596067 -0.890035 29 1 0 0.329167 0.678578 -0.824086 30 1 0 -0.531390 1.716667 -1.947043 31 6 0 1.693270 2.711055 0.241431 32 1 0 2.191311 3.655831 0.474847 33 6 0 0.548370 2.795493 -0.453083 34 6 0 0.003086 4.131701 -0.879201 35 1 0 -1.009512 4.305560 -0.501189 36 1 0 0.628097 4.951804 -0.520839 37 1 0 -0.051019 4.202355 -1.972020 38 6 0 2.420616 1.494523 0.724894 39 1 0 1.861094 0.574224 0.521741 40 7 0 -8.290479 -1.757513 0.200406 41 1 0 -8.473713 -2.493611 -0.472184 42 1 0 -8.450175 -2.158788 1.120396 43 1 0 -9.012556 -1.057566 0.062385 44 1 0 -6.385303 -1.065792 -0.171935 45 1 0 2.522068 1.560850 1.815408 46 6 0 3.823368 1.374927 0.094089 47 1 0 3.718425 1.321342 -0.993190 48 1 0 4.381439 2.294505 0.311730 49 6 0 4.615259 0.189464 0.586999 50 6 0 5.045812 0.243657 2.025887 51 1 0 4.189871 0.147812 2.705192 52 1 0 5.763254 -0.533485 2.288288 53 1 0 5.513912 1.209402 2.241403 54 6 0 4.900145 -0.814740 -0.258872 55 1 0 4.571049 -0.727045 -1.293918 56 6 0 5.651949 -2.059622 0.051653 57 1 0 5.126067 -2.941975 -0.315309 58 1 0 5.855535 -2.189088 1.114219 59 17 0 7.262090 -2.086910 -0.781789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3714878 0.0712266 0.0635084 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1885.6580534363 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000039 0.000087 0.000074 Rot= 1.000000 0.000020 -0.000001 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95393165 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11416983D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90923368D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001583427 0.000193915 -0.000310221 2 6 -0.001034331 0.000353992 -0.000130927 3 6 -0.000080804 -0.000101859 0.000194887 4 6 0.000156846 0.000155724 0.000404874 5 6 0.000458656 -0.000096059 -0.000192146 6 6 0.000143729 0.000104083 -0.000284605 7 1 0.000152835 -0.000023569 0.000205280 8 1 -0.000133594 0.000102994 -0.000436462 9 1 0.000237423 -0.000342287 0.000117137 10 1 -0.000113281 -0.000132113 -0.000036792 11 1 -0.000022570 0.000056965 -0.000171945 12 1 -0.000030667 -0.000050146 0.000126600 13 6 0.001761894 -0.000742612 -0.000660876 14 1 -0.000307792 -0.000034260 -0.000425475 15 1 -0.000676001 0.000096956 0.000240798 16 1 0.000512508 0.000598368 0.000600268 17 6 0.001128201 -0.000250011 -0.000309104 18 1 0.000160426 0.000017844 -0.000035055 19 1 -0.000179878 0.000110807 0.000132200 20 1 -0.000360973 -0.000018588 -0.000159086 21 6 -0.000631154 0.000430852 -0.000068382 22 1 0.000636476 -0.000294343 -0.000215783 23 1 0.000096836 0.000427258 0.000321705 24 1 -0.000148020 -0.000141339 0.000103888 25 6 -0.001884191 0.000634829 -0.001164209 26 1 0.000484940 -0.000543822 0.000095801 27 1 0.000420627 0.000011178 0.001106172 28 6 -0.000890182 -0.000323998 0.000171807 29 1 0.000171507 0.000038848 -0.000047452 30 1 0.000136996 0.000020344 0.000314595 31 6 0.001097911 0.001876394 0.000595749 32 1 -0.000628122 -0.001854480 -0.000260307 33 6 -0.001161094 -0.000673256 -0.000261667 34 6 0.000662053 0.000218258 -0.000299110 35 1 -0.001042109 0.000069749 0.000337276 36 1 0.000003056 -0.000185485 -0.000150155 37 1 -0.000037127 -0.000055627 0.000136600 38 6 -0.000406832 -0.001300458 -0.000249897 39 1 0.000425952 0.000941936 0.000231573 40 7 -0.000667118 0.000930800 0.002269306 41 1 -0.000127497 -0.000871229 -0.000626665 42 1 0.000268944 0.000305150 -0.001193225 43 1 0.000092552 0.000040928 -0.000053505 44 1 0.000406113 0.000068947 -0.000073371 45 1 0.000046449 -0.000034714 -0.000042821 46 6 -0.000523194 -0.000160726 0.000172764 47 1 -0.000195816 0.000139090 -0.000279575 48 1 0.000227038 0.000317436 -0.000040069 49 6 0.000141626 -0.000343212 0.000003688 50 6 -0.000777565 -0.000487994 0.000266485 51 1 0.000718219 0.000173668 -0.000464872 52 1 -0.000048522 0.000039261 0.000042552 53 1 -0.000013967 0.000206105 0.000059765 54 6 -0.000254291 -0.000216281 -0.000416636 55 1 0.000273693 0.000043544 0.000901137 56 6 0.000189801 0.000518849 0.001145587 57 1 0.000051000 -0.000050025 0.000094089 58 1 -0.000400231 0.000014773 -0.001218654 59 17 -0.000070811 0.000068650 -0.000113533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269306 RMS 0.000555022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13922 NET REACTION COORDINATE UP TO THIS POINT = 10.24903 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.818411 0.202423 0.272109 2 6 0 -2.379956 0.275669 -0.622593 3 6 0 -2.440315 -1.009028 -0.158389 4 6 0 -3.156627 -2.060232 -0.948475 5 6 0 -4.598635 -2.235834 -0.435011 6 6 0 -5.328240 -0.906267 -0.543846 7 1 0 -2.791052 0.448168 -1.617176 8 1 0 -3.187282 -1.793711 -2.009061 9 1 0 -2.626681 -3.015001 -0.864071 10 1 0 -5.117138 -2.987727 -1.034720 11 1 0 -4.601473 -2.606786 0.594418 12 1 0 -5.420427 -0.598581 -1.589461 13 6 0 -5.072801 1.589021 -0.201959 14 1 0 -4.964467 1.698349 -1.279800 15 1 0 -6.122654 1.809275 0.043242 16 1 0 -4.469504 2.332253 0.321822 17 6 0 -4.662979 0.041865 1.741074 18 1 0 -3.982750 0.783965 2.162133 19 1 0 -5.653353 0.242457 2.177091 20 1 0 -4.365565 -0.956724 2.052533 21 6 0 -1.783698 -1.465235 1.107698 22 1 0 -0.807759 -1.901526 0.862259 23 1 0 -1.607369 -0.662266 1.823186 24 1 0 -2.356680 -2.256610 1.598334 25 6 0 -1.570611 1.404742 -0.068787 26 1 0 -2.147988 2.333272 -0.124495 27 1 0 -1.310334 1.250220 0.983152 28 6 0 -0.263482 1.594460 -0.887815 29 1 0 0.325835 0.676986 -0.820470 30 1 0 -0.532367 1.714778 -1.944419 31 6 0 1.692421 2.710587 0.241572 32 1 0 2.191639 3.650095 0.474150 33 6 0 0.545353 2.793767 -0.452083 34 6 0 0.000267 4.130968 -0.878726 35 1 0 -1.013458 4.304659 -0.494807 36 1 0 0.628720 4.949814 -0.525859 37 1 0 -0.061497 4.197140 -1.972263 38 6 0 2.419621 1.492831 0.725204 39 1 0 1.859609 0.575055 0.523492 40 7 0 -8.292317 -1.754998 0.203317 41 1 0 -8.474519 -2.495207 -0.467834 42 1 0 -8.454703 -2.153676 1.121344 43 1 0 -9.012396 -1.053304 0.059233 44 1 0 -6.379103 -1.062696 -0.172005 45 1 0 2.522228 1.559250 1.815704 46 6 0 3.821258 1.374492 0.093347 47 1 0 3.712732 1.321123 -0.994277 48 1 0 4.379837 2.295524 0.307760 49 6 0 4.615210 0.188986 0.587482 50 6 0 5.045355 0.243101 2.026019 51 1 0 4.191461 0.149250 2.704597 52 1 0 5.762500 -0.533164 2.289226 53 1 0 5.512109 1.211076 2.240860 54 6 0 4.899527 -0.814940 -0.257988 55 1 0 4.570866 -0.724368 -1.290188 56 6 0 5.651932 -2.058514 0.051907 57 1 0 5.126318 -2.941522 -0.314811 58 1 0 5.853193 -2.191786 1.110898 59 17 0 7.261925 -2.086608 -0.782019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3716985 0.0712613 0.0635405 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1886.1705131415 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000063 0.000043 0.000004 Rot= 1.000000 0.000016 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95405785 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11289948D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91661670D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001649157 -0.000290067 -0.000390012 2 6 -0.000895660 -0.000250200 0.000526777 3 6 -0.000019299 0.000251327 0.000167056 4 6 0.000511805 -0.000556492 -0.000278155 5 6 0.000152023 -0.000144024 -0.000172170 6 6 0.001014873 0.000211506 -0.000089796 7 1 -0.000060965 -0.000000501 -0.000174973 8 1 0.000028884 -0.000010959 0.000267402 9 1 -0.000162516 0.000219146 -0.000043716 10 1 0.000037689 0.000024290 -0.000013254 11 1 -0.000041634 0.000060898 -0.000109041 12 1 -0.000138816 -0.000068850 -0.000145562 13 6 0.001671332 0.000240144 0.000257575 14 1 -0.000098388 0.000273630 -0.000522518 15 1 -0.000201858 -0.000012803 0.000155683 16 1 -0.000190591 -0.000242980 -0.000304536 17 6 0.000870966 0.000206229 -0.000182250 18 1 0.000076011 -0.000142558 0.000064201 19 1 0.000057944 0.000123861 0.000031187 20 1 -0.000173353 -0.000239297 -0.000040540 21 6 0.000262221 0.000701682 0.000001704 22 1 -0.000140846 -0.000045497 -0.000068518 23 1 -0.000002195 0.000082467 0.000075205 24 1 -0.000179565 -0.000130034 -0.000061257 25 6 0.000035807 -0.000087730 0.001425036 26 1 -0.000406918 0.000556694 -0.000144798 27 1 -0.000337075 -0.000070300 -0.001222104 28 6 -0.000397266 -0.000453679 0.000680891 29 1 -0.000067681 0.000123351 0.000022090 30 1 -0.000107739 0.000010464 -0.000377577 31 6 -0.001061933 -0.001162399 -0.000314840 32 1 0.000299413 0.000712913 0.000101744 33 6 0.000060157 0.000030108 0.000433073 34 6 -0.001376391 -0.000827307 -0.000220351 35 1 0.000844750 0.000112046 -0.000261324 36 1 0.000045473 0.000239804 -0.000044239 37 1 0.000112830 0.000094031 0.000692897 38 6 -0.000191202 0.000347955 0.000141959 39 1 -0.000097552 -0.000260453 -0.000101308 40 7 -0.000782493 0.000624212 -0.000806032 41 1 0.000113494 0.000496690 0.000250294 42 1 -0.000183171 -0.000182443 0.000795969 43 1 0.000411833 -0.000529969 0.000163142 44 1 -0.000421359 -0.000027848 0.000042150 45 1 -0.000021792 0.000052834 -0.000070006 46 6 0.000078494 -0.000345226 -0.000001476 47 1 0.000135621 -0.000128629 0.000121079 48 1 -0.000099255 -0.000147433 0.000045645 49 6 -0.000502764 0.000469445 -0.000100826 50 6 0.000212325 0.001036476 -0.000277217 51 1 -0.000468715 -0.000089596 0.000341989 52 1 0.000284961 -0.000185891 0.000067214 53 1 -0.000101952 -0.000573086 -0.000064890 54 6 0.000263457 -0.000046455 0.000645155 55 1 -0.000167538 -0.000144809 -0.000805823 56 6 -0.000368407 -0.000369001 -0.001080858 57 1 0.000076044 0.000161250 -0.000131274 58 1 0.000265843 0.000155362 0.001113335 59 17 -0.000106518 0.000147702 -0.000009210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001671332 RMS 0.000439921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14176 NET REACTION COORDINATE UP TO THIS POINT = 10.39079 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.809368 0.201958 0.269402 2 6 0 -2.384380 0.276634 -0.621189 3 6 0 -2.441146 -1.008731 -0.157653 4 6 0 -3.154533 -2.062143 -0.948511 5 6 0 -4.597391 -2.236387 -0.436795 6 6 0 -5.324286 -0.905774 -0.545464 7 1 0 -2.794355 0.447389 -1.617017 8 1 0 -3.182825 -1.795630 -2.008135 9 1 0 -2.624870 -3.015970 -0.862288 10 1 0 -5.115438 -2.987041 -1.038228 11 1 0 -4.602516 -2.607599 0.592140 12 1 0 -5.418093 -0.598869 -1.592117 13 6 0 -5.065221 1.589796 -0.202557 14 1 0 -4.959272 1.701157 -1.280763 15 1 0 -6.113510 1.809394 0.047489 16 1 0 -4.459488 2.331364 0.318088 17 6 0 -4.656941 0.041341 1.739333 18 1 0 -3.970987 0.778052 2.159023 19 1 0 -5.645592 0.249709 2.174989 20 1 0 -4.367612 -0.959332 2.051744 21 6 0 -1.783836 -1.462469 1.108464 22 1 0 -0.804085 -1.891062 0.862986 23 1 0 -1.616477 -0.659340 1.827868 24 1 0 -2.353910 -2.260953 1.593394 25 6 0 -1.575200 1.406677 -0.067479 26 1 0 -2.154222 2.336231 -0.127712 27 1 0 -1.318880 1.250613 0.981410 28 6 0 -0.267173 1.592902 -0.885382 29 1 0 0.320643 0.674852 -0.814385 30 1 0 -0.534905 1.710074 -1.943776 31 6 0 1.690108 2.708826 0.241307 32 1 0 2.190145 3.650100 0.472019 33 6 0 0.542534 2.792191 -0.451069 34 6 0 -0.002893 4.128447 -0.877890 35 1 0 -1.010920 4.308320 -0.488916 36 1 0 0.629734 4.948398 -0.531360 37 1 0 -0.068554 4.195046 -1.969032 38 6 0 2.418447 1.492139 0.725124 39 1 0 1.859077 0.572925 0.523310 40 7 0 -8.294140 -1.752941 0.204526 41 1 0 -8.479187 -2.491474 -0.465386 42 1 0 -8.458083 -2.148990 1.124659 43 1 0 -9.011110 -1.050822 0.062224 44 1 0 -6.375789 -1.058928 -0.172750 45 1 0 2.520955 1.558474 1.815440 46 6 0 3.820327 1.373593 0.093331 47 1 0 3.711882 1.319593 -0.994193 48 1 0 4.378463 2.294555 0.307669 49 6 0 4.613269 0.189347 0.587098 50 6 0 5.044145 0.244354 2.025784 51 1 0 4.190727 0.148445 2.706419 52 1 0 5.764508 -0.531289 2.289517 53 1 0 5.511377 1.209419 2.240245 54 6 0 4.899533 -0.815109 -0.258268 55 1 0 4.570724 -0.727455 -1.292929 56 6 0 5.651267 -2.058819 0.051581 57 1 0 5.126474 -2.941439 -0.316105 58 1 0 5.853155 -2.188299 1.113469 59 17 0 7.261636 -2.086360 -0.781943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3719357 0.0713008 0.0635760 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1886.7153258978 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000056 0.000053 -0.000004 Rot= 1.000000 0.000011 -0.000002 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95417295 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11272608D+03 **** Warning!!: The smallest alpha delta epsilon is 0.92394780D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001671140 -0.000024974 -0.000290329 2 6 -0.001051502 -0.000009302 -0.000056605 3 6 -0.000029225 0.000030066 0.000007406 4 6 0.000483332 0.000178367 0.000514582 5 6 0.000138176 -0.000078643 -0.000462556 6 6 0.000231144 0.000261866 -0.000645819 7 1 0.000065060 0.000010858 0.000109799 8 1 -0.000071115 0.000052657 -0.000360348 9 1 0.000125298 -0.000164954 0.000044196 10 1 -0.000053789 -0.000042020 0.000012414 11 1 0.000035699 -0.000085615 0.000081039 12 1 0.000052479 -0.000121908 0.000404483 13 6 0.001667559 -0.000477463 -0.000428137 14 1 -0.000298751 0.000123227 -0.000344546 15 1 -0.000439658 0.000130616 0.000104513 16 1 0.000181920 0.000313383 0.000286390 17 6 0.000722140 -0.000105460 -0.000508934 18 1 0.000287083 0.000124539 0.000332413 19 1 0.000000903 0.000201663 0.000014073 20 1 -0.000082690 -0.000228189 -0.000041804 21 6 -0.000107849 0.000403066 0.000639274 22 1 -0.000304318 0.000115953 0.000140725 23 1 -0.000020083 -0.000645955 -0.000469209 24 1 0.000380127 0.000438508 -0.000133059 25 6 -0.001703477 0.000602962 -0.001131041 26 1 0.000448347 -0.000474591 0.000172169 27 1 0.000315367 0.000043990 0.001052995 28 6 -0.000537050 -0.000430898 0.000192171 29 1 0.000014679 0.000080177 -0.000008170 30 1 0.000099664 0.000030444 0.000320409 31 6 -0.000363503 -0.000117373 -0.000120266 32 1 -0.000124303 -0.000170603 -0.000039626 33 6 -0.000186715 -0.000308650 0.000272201 34 6 0.000690049 0.000470735 0.000652471 35 1 -0.000674147 0.000038531 0.000231110 36 1 -0.000221198 -0.000434868 -0.000066344 37 1 -0.000137296 -0.000141756 -0.000697438 38 6 -0.000456036 -0.000341038 -0.000080530 39 1 0.000134157 0.000223490 0.000024976 40 7 0.000363707 0.000227611 0.001376206 41 1 -0.000082217 -0.000577864 -0.000443434 42 1 0.000173740 -0.000123183 -0.000214436 43 1 -0.000850974 0.000919690 -0.000326392 44 1 0.000066115 -0.000038780 -0.000040814 45 1 -0.000010353 0.000081246 0.000041985 46 6 -0.000513022 0.000101689 -0.000324238 47 1 0.000094608 -0.000046641 0.000066538 48 1 0.000009865 0.000019484 0.000049866 49 6 0.000333364 -0.000700197 -0.000158552 50 6 0.000144550 -0.001343657 0.000153268 51 1 0.000069659 0.000051491 -0.000140557 52 1 -0.000628401 0.000426543 -0.000315042 53 1 0.000275252 0.000978484 0.000165273 54 6 -0.000579071 0.000403045 -0.000468026 55 1 0.000161697 0.000092862 0.000589016 56 6 0.000332532 0.000084115 0.000765789 57 1 -0.000051444 -0.000053521 0.000097151 58 1 -0.000097563 -0.000112680 -0.000592564 59 17 -0.000093663 0.000139426 -0.000006086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703477 RMS 0.000436070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14437 NET REACTION COORDINATE UP TO THIS POINT = 10.53516 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.799894 0.201581 0.266916 2 6 0 -2.389280 0.277170 -0.620460 3 6 0 -2.442137 -1.008844 -0.157121 4 6 0 -3.152107 -2.062887 -0.948170 5 6 0 -4.596304 -2.237185 -0.439064 6 6 0 -5.321978 -0.905330 -0.546733 7 1 0 -2.797603 0.446598 -1.616870 8 1 0 -3.179020 -1.798184 -2.009233 9 1 0 -2.621232 -3.016505 -0.859387 10 1 0 -5.113828 -2.987472 -1.042086 11 1 0 -4.602916 -2.610154 0.589190 12 1 0 -5.415554 -0.599108 -1.592892 13 6 0 -5.057567 1.590198 -0.204319 14 1 0 -4.952822 1.702335 -1.282455 15 1 0 -6.106288 1.809175 0.046441 16 1 0 -4.452186 2.332260 0.317617 17 6 0 -4.651031 0.040588 1.737425 18 1 0 -3.958388 0.771151 2.160061 19 1 0 -5.638175 0.260212 2.171507 20 1 0 -4.371398 -0.963452 2.050303 21 6 0 -1.784686 -1.460379 1.109327 22 1 0 -0.804868 -1.885130 0.864479 23 1 0 -1.617952 -0.659040 1.826874 24 1 0 -2.350469 -2.258961 1.594896 25 6 0 -1.581001 1.408007 -0.067611 26 1 0 -2.156549 2.337407 -0.130546 27 1 0 -1.325717 1.257157 0.985598 28 6 0 -0.270256 1.591392 -0.882707 29 1 0 0.316690 0.673348 -0.809610 30 1 0 -0.535844 1.708225 -1.940550 31 6 0 1.687700 2.706933 0.240865 32 1 0 2.188225 3.647712 0.470500 33 6 0 0.540310 2.791275 -0.449529 34 6 0 -0.004488 4.128126 -0.876681 35 1 0 -1.012508 4.309306 -0.482126 36 1 0 0.631307 4.945869 -0.535270 37 1 0 -0.078384 4.189260 -1.969703 38 6 0 2.415860 1.490652 0.724128 39 1 0 1.857325 0.572162 0.520792 40 7 0 -8.295913 -1.750615 0.207328 41 1 0 -8.481096 -2.493558 -0.460309 42 1 0 -8.462612 -2.142132 1.129016 43 1 0 -9.012116 -1.044832 0.056685 44 1 0 -6.372908 -1.056849 -0.173216 45 1 0 2.516919 1.557460 1.814574 46 6 0 3.818697 1.372958 0.093335 47 1 0 3.713327 1.318798 -0.994202 48 1 0 4.375562 2.293834 0.310229 49 6 0 4.613710 0.188534 0.586926 50 6 0 5.044207 0.244079 2.025735 51 1 0 4.188620 0.146839 2.703679 52 1 0 5.761228 -0.530329 2.286971 53 1 0 5.507414 1.215351 2.241355 54 6 0 4.898139 -0.814901 -0.258407 55 1 0 4.570414 -0.726253 -1.291697 56 6 0 5.651883 -2.058396 0.052334 57 1 0 5.126523 -2.941373 -0.313613 58 1 0 5.854647 -2.187995 1.113331 59 17 0 7.261466 -2.085896 -0.782081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721548 0.0713351 0.0636068 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.2084606244 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000004 0.000064 0.000011 Rot= 1.000000 0.000019 0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95428029 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11772691D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93241094D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365080 0.000206514 -0.000417084 2 6 -0.000965477 0.000121349 0.000265321 3 6 -0.000058869 0.000254853 0.000174001 4 6 0.000292073 -0.000506838 -0.000230134 5 6 0.000050109 -0.000147592 -0.000562342 6 6 0.000610068 -0.000150362 -0.000245999 7 1 0.000015843 -0.000005837 -0.000042976 8 1 0.000010466 -0.000014967 0.000246606 9 1 -0.000135197 0.000150320 -0.000007726 10 1 0.000069564 0.000186940 0.000092243 11 1 0.000032819 -0.000036954 0.000135432 12 1 -0.000000623 0.000064755 -0.000023088 13 6 0.001638015 -0.000241118 0.000141853 14 1 -0.000190533 0.000181548 -0.000392094 15 1 -0.000141052 -0.000032904 0.000055476 16 1 -0.000063323 0.000004844 -0.000072327 17 6 0.001150364 0.000083921 0.000072087 18 1 -0.000119095 -0.000362498 -0.000154570 19 1 0.000136151 -0.000021584 -0.000053976 20 1 -0.000266912 0.000239800 -0.000085456 21 6 -0.000256950 0.000382585 -0.000472345 22 1 0.000604750 -0.000383685 -0.000239275 23 1 0.000080910 0.000799544 0.000600298 24 1 -0.000376441 -0.000452055 0.000215653 25 6 -0.000216073 -0.000007462 0.001050074 26 1 -0.000293314 0.000350969 -0.000092860 27 1 -0.000236313 -0.000054434 -0.000915244 28 6 -0.000586594 -0.000024054 0.000709375 29 1 0.000080723 -0.000080821 0.000017961 30 1 -0.000060002 -0.000012350 -0.000386247 31 6 0.000445201 0.000011399 0.000235563 32 1 0.000085972 0.000077933 0.000043500 33 6 -0.001392803 -0.000504675 -0.000340449 34 6 -0.001336980 -0.000718862 -0.000306173 35 1 0.000655320 0.000016054 -0.000199915 36 1 0.000161018 0.000347097 -0.000000831 37 1 0.000139150 0.000096890 0.000663109 38 6 0.000031009 -0.000294233 -0.000075288 39 1 -0.000093930 -0.000201069 0.000056145 40 7 -0.001463304 0.000957442 -0.000246320 41 1 0.000145573 0.000540197 0.000545455 42 1 -0.000075747 0.000147435 -0.000306425 43 1 0.001004888 -0.001186306 0.000384144 44 1 0.000189107 0.000037776 0.000020758 45 1 0.000085917 -0.000076976 0.000030681 46 6 -0.000161723 -0.000278133 0.000191739 47 1 -0.000126311 0.000105966 -0.000075107 48 1 0.000106251 0.000146205 -0.000069298 49 6 -0.000663425 0.000905035 0.000439228 50 6 -0.001094693 0.002335473 -0.000325385 51 1 0.000196833 0.000019117 -0.000036119 52 1 0.001221443 -0.000859205 0.000570780 53 1 -0.000423281 -0.001599500 -0.000253622 54 6 0.000659511 -0.000865633 0.000146533 55 1 -0.000181216 -0.000016478 -0.000368814 56 6 -0.000119546 0.000334147 0.000073471 57 1 0.000006529 -0.000108711 -0.000010652 58 1 -0.000055713 -0.000000850 -0.000121356 59 17 -0.000115219 0.000140039 -0.000047992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335473 RMS 0.000492852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14427 NET REACTION COORDINATE UP TO THIS POINT = 10.67944 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.791554 0.201951 0.264730 2 6 0 -2.394123 0.278412 -0.619364 3 6 0 -2.443118 -1.008821 -0.156516 4 6 0 -3.150541 -2.064707 -0.948370 5 6 0 -4.595194 -2.237591 -0.441196 6 6 0 -5.317698 -0.905007 -0.548469 7 1 0 -2.801200 0.446444 -1.616651 8 1 0 -3.175329 -1.801011 -2.009322 9 1 0 -2.620090 -3.017661 -0.856921 10 1 0 -5.113437 -2.985853 -1.044578 11 1 0 -4.601820 -2.611178 0.587470 12 1 0 -5.410643 -0.597507 -1.594091 13 6 0 -5.050126 1.590481 -0.205255 14 1 0 -4.947759 1.704026 -1.283500 15 1 0 -6.098251 1.808770 0.047612 16 1 0 -4.444286 2.332561 0.315282 17 6 0 -4.645699 0.040489 1.736022 18 1 0 -3.944690 0.762345 2.158417 19 1 0 -5.630431 0.272309 2.169064 20 1 0 -4.378312 -0.966321 2.049515 21 6 0 -1.784290 -1.458707 1.109879 22 1 0 -0.800521 -1.877794 0.864918 23 1 0 -1.622631 -0.654622 1.828580 24 1 0 -2.346054 -2.261254 1.595726 25 6 0 -1.585775 1.409724 -0.066792 26 1 0 -2.162157 2.339721 -0.133114 27 1 0 -1.333747 1.259052 0.984943 28 6 0 -0.274138 1.589908 -0.880576 29 1 0 0.312224 0.671025 -0.803282 30 1 0 -0.537750 1.703426 -1.940376 31 6 0 1.686855 2.706296 0.240740 32 1 0 2.187550 3.647479 0.469095 33 6 0 0.536543 2.789004 -0.448916 34 6 0 -0.007936 4.125716 -0.875936 35 1 0 -1.011204 4.311603 -0.475235 36 1 0 0.632405 4.944094 -0.541294 37 1 0 -0.087602 4.185459 -1.967558 38 6 0 2.415364 1.489669 0.724512 39 1 0 1.856839 0.570055 0.522394 40 7 0 -8.297887 -1.748288 0.208785 41 1 0 -8.486002 -2.488611 -0.458981 42 1 0 -8.464104 -2.141174 1.128659 43 1 0 -9.011318 -1.043287 0.062948 44 1 0 -6.366098 -1.052896 -0.173291 45 1 0 2.517142 1.556288 1.814932 46 6 0 3.817447 1.372778 0.093160 47 1 0 3.710944 1.319318 -0.994281 48 1 0 4.374105 2.294538 0.309171 49 6 0 4.611825 0.189339 0.587075 50 6 0 5.041820 0.244857 2.025139 51 1 0 4.188881 0.146502 2.705270 52 1 0 5.767299 -0.529343 2.288860 53 1 0 5.507240 1.208218 2.240965 54 6 0 4.899253 -0.815620 -0.258000 55 1 0 4.568738 -0.727439 -1.291462 56 6 0 5.651888 -2.058122 0.052710 57 1 0 5.126877 -2.942136 -0.312836 58 1 0 5.854171 -2.189688 1.112142 59 17 0 7.261293 -2.085687 -0.782367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3723627 0.0713694 0.0636384 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.7006961970 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000110 0.000005 0.000046 Rot= 1.000000 0.000009 -0.000004 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95438328 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11820483D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93748530D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001795078 -0.000314138 -0.000313996 2 6 -0.000961624 -0.000330249 0.000267427 3 6 -0.000079470 0.000138210 -0.000066163 4 6 0.000438488 -0.000035293 0.000065394 5 6 0.000407991 -0.000038800 0.000131134 6 6 0.001046458 0.000591213 -0.000089629 7 1 0.000051282 -0.000030862 0.000067520 8 1 0.000012608 0.000035788 0.000000525 9 1 0.000092261 -0.000096001 0.000007644 10 1 -0.000121871 -0.000251476 -0.000170522 11 1 -0.000098854 0.000072890 -0.000233425 12 1 -0.000093690 -0.000044633 -0.000190878 13 6 0.001421610 -0.000087201 -0.000150144 14 1 -0.000168952 0.000112226 -0.000396422 15 1 -0.000255829 0.000015877 0.000086745 16 1 0.000055637 0.000161003 0.000129759 17 6 0.000745156 0.000039612 -0.000224822 18 1 0.000060221 -0.000042054 -0.000004648 19 1 0.000183218 -0.000021665 -0.000013749 20 1 -0.000147993 0.000030278 -0.000029021 21 6 0.000268404 0.000839304 0.000365048 22 1 -0.000194270 -0.000020775 -0.000029387 23 1 -0.000012253 -0.000301027 -0.000184696 24 1 -0.000072974 0.000043726 -0.000157773 25 6 -0.001408797 0.000485363 -0.000467348 26 1 0.000235754 -0.000231556 0.000046701 27 1 0.000193850 -0.000033458 0.000437355 28 6 -0.000432980 -0.000736647 0.000269065 29 1 -0.000151038 0.000250875 -0.000071527 30 1 0.000080742 -0.000015524 0.000293841 31 6 -0.001403152 -0.000484780 -0.000612197 32 1 -0.000045570 -0.000046563 -0.000045360 33 6 0.000842787 0.000036528 0.000792016 34 6 -0.000150075 0.000048271 0.000144016 35 1 -0.000177833 0.000044487 0.000041503 36 1 -0.000143629 -0.000241840 -0.000074128 37 1 -0.000023885 0.000011292 -0.000033312 38 6 -0.000452585 -0.000216855 -0.000099068 39 1 0.000101228 0.000229515 0.000020753 40 7 0.000505204 0.000164546 0.000167970 41 1 0.000023961 -0.000225536 -0.000258054 42 1 -0.000040653 -0.000325184 0.000697084 43 1 -0.000866221 0.000851865 -0.000213602 44 1 -0.000661893 -0.000106509 0.000089998 45 1 0.000049271 0.000027584 0.000018350 46 6 -0.000205453 0.000142575 -0.000011691 47 1 -0.000041308 -0.000028824 -0.000108349 48 1 -0.000013933 -0.000125205 -0.000035284 49 6 0.000358864 -0.001023090 -0.000651607 50 6 0.001266676 -0.003368421 0.000545741 51 1 -0.000081069 -0.000086887 0.000099017 52 1 -0.001862140 0.001273082 -0.000654360 53 1 0.000660162 0.002298334 0.000312333 54 6 -0.000866917 0.001097193 0.000288983 55 1 0.000206671 -0.000089928 0.000166207 56 6 -0.000089009 -0.000560046 -0.000705722 57 1 0.000079903 0.000257959 -0.000076578 58 1 0.000201036 0.000139892 0.000840974 59 17 -0.000058600 0.000121532 -0.000019637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368421 RMS 0.000542406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14312 NET REACTION COORDINATE UP TO THIS POINT = 10.82256 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.783620 0.201495 0.262278 2 6 0 -2.398427 0.278515 -0.618508 3 6 0 -2.443806 -1.008761 -0.156132 4 6 0 -3.148541 -2.065815 -0.948121 5 6 0 -4.594245 -2.238079 -0.442673 6 6 0 -5.314531 -0.904010 -0.549914 7 1 0 -2.804496 0.445179 -1.616386 8 1 0 -3.170701 -1.802390 -2.008519 9 1 0 -2.617013 -3.018553 -0.854799 10 1 0 -5.111484 -2.986483 -1.048450 11 1 0 -4.603191 -2.612411 0.585077 12 1 0 -5.408239 -0.597808 -1.596714 13 6 0 -5.043917 1.590957 -0.206344 14 1 0 -4.943002 1.706997 -1.284893 15 1 0 -6.091599 1.807185 0.048816 16 1 0 -4.437992 2.333623 0.314475 17 6 0 -4.640302 0.040204 1.734352 18 1 0 -3.927636 0.752054 2.153317 19 1 0 -5.619853 0.286714 2.168914 20 1 0 -4.387244 -0.969794 2.048912 21 6 0 -1.784213 -1.456196 1.110439 22 1 0 -0.796623 -1.868166 0.864943 23 1 0 -1.631082 -0.653133 1.833217 24 1 0 -2.343899 -2.265700 1.589489 25 6 0 -1.590971 1.410790 -0.066652 26 1 0 -2.165939 2.340695 -0.135639 27 1 0 -1.340550 1.262037 0.986483 28 6 0 -0.277068 1.588084 -0.878071 29 1 0 0.307024 0.669045 -0.797845 30 1 0 -0.538776 1.699651 -1.937938 31 6 0 1.683958 2.704257 0.239991 32 1 0 2.185960 3.644695 0.466643 33 6 0 0.534978 2.788278 -0.447841 34 6 0 -0.010300 4.124927 -0.875010 35 1 0 -1.010097 4.314205 -0.466896 36 1 0 0.634424 4.942416 -0.547375 37 1 0 -0.097696 4.183231 -1.965993 38 6 0 2.413961 1.488423 0.724803 39 1 0 1.855370 0.569010 0.524723 40 7 0 -8.299047 -1.746342 0.210386 41 1 0 -8.488760 -2.484024 -0.458316 42 1 0 -8.465441 -2.139361 1.131186 43 1 0 -9.013977 -1.040798 0.065776 44 1 0 -6.365540 -1.049384 -0.172781 45 1 0 2.518083 1.556251 1.815412 46 6 0 3.815715 1.372161 0.092351 47 1 0 3.705767 1.317328 -0.995363 48 1 0 4.373066 2.293840 0.305125 49 6 0 4.611730 0.188361 0.586962 50 6 0 5.043909 0.244108 2.026072 51 1 0 4.190060 0.146183 2.705853 52 1 0 5.758350 -0.528530 2.287808 53 1 0 5.505145 1.220119 2.239245 54 6 0 4.897092 -0.815008 -0.258012 55 1 0 4.569750 -0.728372 -1.292218 56 6 0 5.651728 -2.058251 0.052609 57 1 0 5.126936 -2.941406 -0.312859 58 1 0 5.855492 -2.185565 1.115039 59 17 0 7.261086 -2.085208 -0.782272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3725718 0.0714016 0.0636681 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.1236345785 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000022 0.000115 -0.000009 Rot= 1.000000 0.000019 -0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95445161 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12115730D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94768004D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001630197 0.000068271 -0.000378785 2 6 -0.001014862 0.000255285 -0.000025513 3 6 0.000070046 -0.000013062 0.000183351 4 6 0.000634828 -0.000387378 0.000555978 5 6 0.000128286 -0.000245456 -0.000710860 6 6 -0.000449348 0.000003190 -0.000257645 7 1 0.000046424 -0.000002388 0.000048401 8 1 -0.000130303 0.000046111 -0.000411130 9 1 -0.000126131 0.000166156 -0.000003509 10 1 0.000045625 0.000244686 0.000202878 11 1 -0.000003127 -0.000062168 0.000102928 12 1 -0.000025129 -0.000054444 0.000353847 13 6 0.001765625 0.000086346 -0.000109714 14 1 -0.000190987 -0.000021626 -0.000115665 15 1 -0.000392126 0.000096520 0.000059361 16 1 -0.000161644 -0.000124895 -0.000013625 17 6 0.001022391 -0.000145911 -0.000574297 18 1 0.000148116 0.000128474 0.000254645 19 1 -0.000180406 0.000166020 0.000055504 20 1 0.000034006 -0.000070706 -0.000012095 21 6 0.000017514 0.000075177 0.000559770 22 1 -0.000645686 0.000233365 0.000275255 23 1 0.000010898 -0.000716688 -0.000546865 24 1 0.000544800 0.000592631 -0.000137033 25 6 -0.000879749 0.000259180 0.000066383 26 1 0.000021830 0.000045927 -0.000021067 27 1 0.000059930 -0.000002785 0.000029643 28 6 -0.000702539 0.000023830 0.000602523 29 1 0.000252939 -0.000145770 -0.000012626 30 1 0.000020246 0.000033224 -0.000078731 31 6 0.000659280 -0.000535572 0.000563513 32 1 0.000089919 0.000247670 0.000048209 33 6 -0.001440364 -0.000622981 -0.000442308 34 6 -0.000127332 -0.000044972 0.000274641 35 1 -0.000084815 0.000007533 -0.000005050 36 1 -0.000083978 -0.000110223 0.000041400 37 1 -0.000042485 -0.000123317 -0.000093899 38 6 -0.000277134 0.000241898 0.000297922 39 1 0.000075355 -0.000112008 -0.000051843 40 7 -0.000342246 0.001543092 0.001180340 41 1 -0.000048546 -0.001089527 -0.000662583 42 1 0.000123200 -0.000213287 -0.000129130 43 1 -0.000037793 0.000259642 -0.000013528 44 1 0.000835462 0.000044893 -0.000417887 45 1 -0.000157621 0.000086771 -0.000270968 46 6 -0.000275986 -0.000553630 -0.000312134 47 1 0.000253463 -0.000126240 0.000304139 48 1 -0.000049827 0.000085695 0.000112592 49 6 -0.000543221 0.000829133 0.000455857 50 6 -0.002068239 0.005407098 -0.000827477 51 1 -0.000085780 0.000187537 -0.000119486 52 1 0.002796074 -0.001954591 0.000804635 53 1 -0.000915516 -0.003415847 -0.000363021 54 6 0.000633910 -0.001166621 -0.000453924 55 1 -0.000142757 0.000146260 0.000036904 56 6 0.000184058 0.000679620 0.001108800 57 1 -0.000080932 -0.000267407 0.000054086 58 1 -0.000242226 -0.000124173 -0.001006968 59 17 -0.000155584 0.000162438 -0.000054138 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407098 RMS 0.000721201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14154 NET REACTION COORDINATE UP TO THIS POINT = 10.96410 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.776205 0.201417 0.260414 2 6 0 -2.402123 0.278873 -0.617898 3 6 0 -2.444083 -1.008954 -0.155692 4 6 0 -3.146225 -2.066715 -0.947634 5 6 0 -4.593171 -2.238630 -0.444894 6 6 0 -5.313436 -0.903474 -0.550720 7 1 0 -2.807014 0.444265 -1.616119 8 1 0 -3.167289 -1.805125 -2.009639 9 1 0 -2.615079 -3.018787 -0.852323 10 1 0 -5.109469 -2.984910 -1.053127 11 1 0 -4.605331 -2.615208 0.581641 12 1 0 -5.406559 -0.597436 -1.597204 13 6 0 -5.038166 1.591336 -0.206843 14 1 0 -4.937395 1.708395 -1.285182 15 1 0 -6.086312 1.805586 0.048151 16 1 0 -4.433917 2.333614 0.314348 17 6 0 -4.634671 0.039612 1.732551 18 1 0 -3.908712 0.740690 2.149817 19 1 0 -5.609470 0.304703 2.168165 20 1 0 -4.397306 -0.974618 2.047693 21 6 0 -1.784907 -1.454862 1.110813 22 1 0 -0.798602 -1.864268 0.865993 23 1 0 -1.631859 -0.654284 1.832314 24 1 0 -2.341447 -2.263544 1.589848 25 6 0 -1.595221 1.412133 -0.066329 26 1 0 -2.168527 2.342629 -0.139841 27 1 0 -1.347425 1.267347 0.989142 28 6 0 -0.279520 1.586693 -0.875534 29 1 0 0.304504 0.667280 -0.792345 30 1 0 -0.539434 1.696508 -1.935865 31 6 0 1.683299 2.703026 0.240192 32 1 0 2.185281 3.645100 0.464792 33 6 0 0.532767 2.786516 -0.446939 34 6 0 -0.012313 4.123714 -0.873795 35 1 0 -1.009546 4.315125 -0.457393 36 1 0 0.636973 4.939809 -0.553179 37 1 0 -0.110450 4.178367 -1.965296 38 6 0 2.412741 1.488026 0.724698 39 1 0 1.854784 0.567777 0.524360 40 7 0 -8.300913 -1.744068 0.212026 41 1 0 -8.490714 -2.489915 -0.454204 42 1 0 -8.467708 -2.132504 1.135956 43 1 0 -9.014647 -1.035142 0.061224 44 1 0 -6.360741 -1.047672 -0.175760 45 1 0 2.515636 1.555842 1.814762 46 6 0 3.814466 1.371227 0.092117 47 1 0 3.705416 1.315103 -0.995440 48 1 0 4.371144 2.292974 0.305174 49 6 0 4.610691 0.188725 0.586590 50 6 0 5.040303 0.246486 2.024929 51 1 0 4.188306 0.147787 2.705660 52 1 0 5.768752 -0.527038 2.289602 53 1 0 5.505043 1.208587 2.239979 54 6 0 4.897962 -0.815720 -0.258255 55 1 0 4.569851 -0.728116 -1.291767 56 6 0 5.651908 -2.057588 0.053250 57 1 0 5.127376 -2.941879 -0.311634 58 1 0 5.855343 -2.184795 1.114434 59 17 0 7.260959 -2.085044 -0.782374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3727955 0.0714311 0.0636944 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.5767746797 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000098 -0.000039 -0.000002 Rot= 1.000000 0.000008 0.000000 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95452985 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12171945D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95082213D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001360273 -0.000025544 -0.000508770 2 6 -0.000883719 0.000429137 0.000322989 3 6 -0.000144057 0.000189257 0.000120593 4 6 0.000088515 -0.000237360 -0.000308536 5 6 0.000007641 0.000296054 -0.000773722 6 6 0.001869219 -0.000115491 -0.000872674 7 1 0.000023851 0.000012672 -0.000124083 8 1 -0.000048387 -0.000017276 0.000306422 9 1 0.000055003 -0.000151352 0.000050033 10 1 -0.000114036 -0.000009773 0.000009257 11 1 0.000113638 -0.000112831 0.000328819 12 1 0.000002682 0.000069734 0.000056809 13 6 0.001417176 -0.000347122 -0.000353135 14 1 -0.000164097 0.000020023 -0.000197273 15 1 -0.000359128 0.000056281 0.000043405 16 1 0.000200417 0.000351767 0.000295175 17 6 0.001337862 0.000145273 -0.000008492 18 1 -0.000354388 -0.000304098 0.000054561 19 1 0.000176499 -0.000058748 -0.000057430 20 1 -0.000065657 0.000332290 -0.000042618 21 6 -0.000383942 0.000238225 -0.000397129 22 1 0.000689657 -0.000376277 -0.000166681 23 1 0.000147916 0.000770250 0.000528269 24 1 -0.000302489 -0.000488918 0.000341634 25 6 -0.000800760 0.000287455 0.000598348 26 1 -0.000082722 -0.000006462 -0.000016462 27 1 -0.000092362 -0.000065246 -0.000680752 28 6 -0.000530600 -0.000490767 0.000688458 29 1 0.000019178 0.000086654 -0.000068899 30 1 0.000002430 -0.000007792 -0.000185099 31 6 -0.000298903 0.000372613 -0.000173852 32 1 -0.000122693 -0.000396374 -0.000028024 33 6 -0.000467725 -0.000179257 0.000057953 34 6 -0.001151602 -0.000568933 -0.000156271 35 1 0.000589585 0.000062984 -0.000241826 36 1 -0.000032637 0.000135413 0.000006008 37 1 0.000192263 -0.000050757 0.000703938 38 6 -0.000213692 -0.000460989 -0.000013539 39 1 0.000097587 0.000164103 0.000003251 40 7 -0.001936760 -0.000241230 -0.000695029 41 1 0.000353741 0.001921930 0.001730197 42 1 0.000005774 0.000398781 -0.001027282 43 1 0.001224617 -0.001598968 0.000358339 44 1 -0.000866709 -0.000122248 0.000447802 45 1 0.000037417 0.000066772 0.000140847 46 6 -0.000407435 -0.000326224 -0.000436646 47 1 0.000097585 0.000043778 0.000189334 48 1 0.000070592 0.000213135 0.000038604 49 6 -0.000169998 -0.000300738 -0.000315130 50 6 0.001959879 -0.005067736 0.000436775 51 1 -0.000245414 -0.000172987 0.000162813 52 1 -0.002692536 0.001932444 -0.000898225 53 1 0.000994000 0.003293842 0.000397688 54 6 -0.000166674 0.000428564 0.000431825 55 1 -0.000107682 0.000017427 -0.000235357 56 6 0.000140333 -0.000161159 0.000212794 57 1 0.000047461 0.000075868 0.000115064 58 1 -0.000045685 -0.000099167 -0.000157694 59 17 -0.000070304 0.000149102 -0.000037372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067736 RMS 0.000731324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13754 NET REACTION COORDINATE UP TO THIS POINT = 11.10164 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.768832 0.201457 0.258419 2 6 0 -2.406725 0.280479 -0.617133 3 6 0 -2.445141 -1.008806 -0.155158 4 6 0 -3.145418 -2.068714 -0.947724 5 6 0 -4.592703 -2.238561 -0.447042 6 6 0 -5.308778 -0.903243 -0.552566 7 1 0 -2.810519 0.443980 -1.616656 8 1 0 -3.164785 -1.809454 -2.010250 9 1 0 -2.614155 -3.020949 -0.847947 10 1 0 -5.110320 -2.983600 -1.055252 11 1 0 -4.604105 -2.616140 0.580104 12 1 0 -5.402815 -0.595273 -1.598037 13 6 0 -5.032085 1.591635 -0.207861 14 1 0 -4.931908 1.709678 -1.286003 15 1 0 -6.081299 1.803978 0.046765 16 1 0 -4.429134 2.335564 0.314846 17 6 0 -4.629503 0.039977 1.731479 18 1 0 -3.894324 0.730811 2.150834 19 1 0 -5.600809 0.320047 2.166294 20 1 0 -4.404960 -0.977336 2.047266 21 6 0 -1.784490 -1.453579 1.111712 22 1 0 -0.795967 -1.860071 0.867498 23 1 0 -1.632990 -0.650426 1.832398 24 1 0 -2.337268 -2.263857 1.593762 25 6 0 -1.599826 1.413834 -0.066156 26 1 0 -2.174104 2.344453 -0.142193 27 1 0 -1.355008 1.268183 0.987368 28 6 0 -0.282814 1.585178 -0.873560 29 1 0 0.300390 0.665263 -0.786591 30 1 0 -0.540458 1.691467 -1.935641 31 6 0 1.681889 2.702560 0.239586 32 1 0 2.184688 3.642828 0.463345 33 6 0 0.529750 2.785133 -0.446395 34 6 0 -0.015174 4.121728 -0.872905 35 1 0 -1.007343 4.318826 -0.451655 36 1 0 0.637780 4.937731 -0.557965 37 1 0 -0.117979 4.173609 -1.962668 38 6 0 2.411359 1.487472 0.724090 39 1 0 1.854367 0.567356 0.522387 40 7 0 -8.302332 -1.742464 0.213293 41 1 0 -8.496321 -2.478394 -0.455395 42 1 0 -8.466523 -2.137961 1.131447 43 1 0 -9.014344 -1.036072 0.073491 44 1 0 -6.357538 -1.044406 -0.174620 45 1 0 2.512266 1.556019 1.814231 46 6 0 3.813586 1.370455 0.092405 47 1 0 3.708515 1.315379 -0.994374 48 1 0 4.368569 2.293933 0.308155 49 6 0 4.609953 0.188624 0.586764 50 6 0 5.041965 0.245223 2.025130 51 1 0 4.186565 0.144387 2.703757 52 1 0 5.761898 -0.526220 2.285399 53 1 0 5.501995 1.218319 2.240611 54 6 0 4.897364 -0.815647 -0.257749 55 1 0 4.565542 -0.728644 -1.291159 56 6 0 5.652217 -2.057334 0.053853 57 1 0 5.127773 -2.941953 -0.310641 58 1 0 5.854108 -2.188683 1.112360 59 17 0 7.260783 -2.084616 -0.782498 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3729657 0.0714599 0.0637207 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.0177027993 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000021 0.000046 0.000043 Rot= 1.000000 0.000014 -0.000005 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95464153 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12692746D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95821502D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001943839 -0.000018713 -0.000273121 2 6 -0.001006391 -0.000633853 0.000087785 3 6 -0.000167663 0.000092770 -0.000153360 4 6 0.000784331 -0.000241237 -0.000001892 5 6 0.000340394 -0.000347586 0.000015361 6 6 -0.000003370 0.000657460 0.000152546 7 1 0.000137384 -0.000025278 0.000225693 8 1 0.000090906 0.000026424 0.000281993 9 1 -0.000110779 0.000231248 -0.000108198 10 1 -0.000096791 -0.000157019 -0.000080208 11 1 -0.000090419 0.000128192 -0.000193892 12 1 -0.000024257 -0.000064969 -0.000214044 13 6 0.001139778 0.000245237 0.000120279 14 1 -0.000054381 0.000077799 -0.000286287 15 1 -0.000001499 0.000010028 -0.000012442 16 1 -0.000200888 -0.000208266 -0.000092696 17 6 0.001165726 0.000065572 0.000212243 18 1 -0.000509793 -0.000309078 -0.000339465 19 1 0.000390921 -0.000323180 -0.000078138 20 1 -0.000215379 0.000531910 -0.000057796 21 6 -0.000038116 0.000730323 -0.000011171 22 1 0.000222766 -0.000159590 -0.000205366 23 1 0.000059019 0.000158032 0.000117776 24 1 -0.000289250 -0.000136834 -0.000051992 25 6 -0.001672452 0.000670268 -0.000895094 26 1 0.000394050 -0.000365886 0.000090890 27 1 0.000334582 0.000007651 0.000860200 28 6 -0.000465642 -0.000654238 0.000298743 29 1 -0.000082490 0.000229086 -0.000067429 30 1 0.000095415 0.000053571 0.000325963 31 6 -0.001259224 -0.000710618 -0.000782168 32 1 0.000116486 0.000465694 0.000063894 33 6 0.000355099 -0.000226177 0.000645520 34 6 0.000033607 0.000005046 0.000233143 35 1 -0.000499920 -0.000011891 0.000120169 36 1 -0.000063546 -0.000137402 -0.000103893 37 1 0.000004788 0.000065440 -0.000206037 38 6 -0.000243998 -0.000466200 -0.000303752 39 1 -0.000111470 -0.000010118 0.000083799 40 7 0.001173586 0.000820215 0.000390499 41 1 -0.000090366 -0.001223943 -0.001144955 42 1 -0.000047115 -0.000632292 0.001431721 43 1 -0.001324348 0.001538409 -0.000311960 44 1 0.000212369 0.000010311 -0.000143727 45 1 0.000204815 -0.000081177 0.000167845 46 6 0.000014418 0.000698509 0.000682710 47 1 -0.000272965 0.000059735 -0.000536725 48 1 -0.000044591 -0.000449660 -0.000169785 49 6 0.000204275 -0.000124909 0.000235808 50 6 -0.001590224 0.002738290 -0.000151727 51 1 0.000536149 0.000090556 -0.000194617 52 1 0.001373312 -0.001083093 0.000599290 53 1 -0.000530183 -0.001733474 -0.000243916 54 6 -0.000438138 0.000130636 -0.000211871 55 1 0.000284875 -0.000163828 0.000329943 56 6 -0.000454185 -0.000343346 -0.001549135 57 1 0.000016973 0.000183824 -0.000145345 58 1 0.000436234 0.000159306 0.001506391 59 17 -0.000066267 0.000162315 0.000041997 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738290 RMS 0.000576221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13706 NET REACTION COORDINATE UP TO THIS POINT = 11.23870 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.759361 0.201831 0.256082 2 6 0 -2.411478 0.280075 -0.615969 3 6 0 -2.446093 -1.009363 -0.154736 4 6 0 -3.143007 -2.069542 -0.947622 5 6 0 -4.591462 -2.238983 -0.448540 6 6 0 -5.305722 -0.901866 -0.553767 7 1 0 -2.813158 0.442621 -1.615796 8 1 0 -3.159756 -1.808734 -2.008611 9 1 0 -2.611251 -3.020871 -0.848026 10 1 0 -5.109374 -2.983901 -1.057698 11 1 0 -4.604571 -2.616610 0.578357 12 1 0 -5.400302 -0.595549 -1.600144 13 6 0 -5.025741 1.592837 -0.209289 14 1 0 -4.930711 1.711878 -1.288631 15 1 0 -6.074338 1.804312 0.050413 16 1 0 -4.421072 2.336840 0.310718 17 6 0 -4.623121 0.040225 1.730101 18 1 0 -3.882524 0.723873 2.148585 19 1 0 -5.590709 0.327418 2.165334 20 1 0 -4.407939 -0.977870 2.046101 21 6 0 -1.784351 -1.451611 1.112098 22 1 0 -0.791686 -1.851634 0.866907 23 1 0 -1.638357 -0.647906 1.834459 24 1 0 -2.334008 -2.266825 1.590974 25 6 0 -1.605457 1.414615 -0.065978 26 1 0 -2.176159 2.345029 -0.144586 27 1 0 -1.359827 1.273252 0.990792 28 6 0 -0.286129 1.583518 -0.871138 29 1 0 0.296386 0.664097 -0.783596 30 1 0 -0.541727 1.689966 -1.932520 31 6 0 1.678810 2.700061 0.238535 32 1 0 2.181752 3.641980 0.460930 33 6 0 0.527306 2.783832 -0.445228 34 6 0 -0.017903 4.120806 -0.871633 35 1 0 -1.009201 4.319626 -0.445548 36 1 0 0.637910 4.935600 -0.561674 37 1 0 -0.125948 4.170466 -1.960669 38 6 0 2.410194 1.485462 0.724596 39 1 0 1.852864 0.564925 0.525921 40 7 0 -8.303511 -1.740387 0.214922 41 1 0 -8.491691 -2.477996 -0.455968 42 1 0 -8.468460 -2.136108 1.134183 43 1 0 -9.018607 -1.033668 0.071527 44 1 0 -6.353316 -1.040682 -0.173630 45 1 0 2.514704 1.556162 1.815216 46 6 0 3.812106 1.370372 0.091748 47 1 0 3.703349 1.313479 -0.995961 48 1 0 4.368051 2.292425 0.304559 49 6 0 4.609472 0.188318 0.586739 50 6 0 5.039912 0.246208 2.024992 51 1 0 4.187117 0.145267 2.705148 52 1 0 5.764773 -0.525264 2.287812 53 1 0 5.500905 1.214841 2.239988 54 6 0 4.896516 -0.815905 -0.257754 55 1 0 4.568749 -0.728948 -1.290946 56 6 0 5.651924 -2.057816 0.053697 57 1 0 5.126870 -2.942123 -0.308564 58 1 0 5.858631 -2.182555 1.116756 59 17 0 7.260513 -2.084217 -0.782573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3731923 0.0714986 0.0637560 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.4914024361 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000146 0.000071 0.000038 Rot= 1.000000 0.000011 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95476304 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12431700D+03 **** Warning!!: The smallest alpha delta epsilon is 0.96681833D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001595750 0.000261553 -0.000539305 2 6 -0.000915207 0.000198055 0.000341890 3 6 0.000204909 -0.000069328 0.000415782 4 6 0.000333660 -0.000360258 0.000367524 5 6 0.000119813 -0.000223461 -0.000377882 6 6 0.000326737 0.000170706 -0.000047191 7 1 -0.000047646 0.000009404 -0.000153426 8 1 -0.000134198 0.000043081 -0.000494003 9 1 0.000006823 -0.000078421 0.000030816 10 1 0.000105523 0.000150500 0.000092817 11 1 -0.000003094 0.000052321 -0.000086836 12 1 -0.000013460 0.000015493 0.000125861 13 6 0.000881616 0.000013793 -0.000217450 14 1 -0.000033258 -0.000053490 0.000264370 15 1 0.000308385 -0.000073527 -0.000082570 16 1 -0.000126855 -0.000058431 0.000006600 17 6 0.001124827 0.000031981 -0.000567414 18 1 0.000003337 0.000219500 0.000026482 19 1 -0.000265606 -0.000009597 0.000036848 20 1 0.000115115 -0.000196031 0.000106043 21 6 0.000485345 0.000323185 0.000153965 22 1 -0.000686750 0.000151017 0.000108248 23 1 0.000001465 -0.000301052 -0.000202095 24 1 0.000130058 0.000232620 -0.000114480 25 6 -0.000054854 -0.000153338 0.000941539 26 1 -0.000365938 0.000451119 -0.000092614 27 1 -0.000267973 -0.000040471 -0.000812091 28 6 -0.000692184 -0.000153274 0.000633435 29 1 0.000120688 -0.000181915 0.000086177 30 1 -0.000130978 0.000022377 -0.000415210 31 6 0.000820697 -0.000053556 0.000611064 32 1 -0.000059898 -0.000301015 -0.000017058 33 6 -0.001312018 -0.000530875 -0.000125246 34 6 -0.000827074 -0.000477056 0.000615110 35 1 0.000354096 -0.000087927 -0.000188655 36 1 0.000074662 0.000197564 0.000055387 37 1 -0.000021222 0.000099045 -0.000398037 38 6 -0.000197879 0.000419197 0.000247773 39 1 0.000071036 -0.000067389 0.000013893 40 7 -0.000519521 0.001359783 -0.000028410 41 1 -0.000044997 -0.000209659 -0.000055862 42 1 -0.000089450 -0.000234430 0.000318539 43 1 0.000389012 -0.000426642 0.000122686 44 1 0.000150623 0.000057902 -0.000176574 45 1 -0.000156486 -0.000040880 -0.000416381 46 6 -0.000463001 -0.000696799 -0.000463306 47 1 0.000094034 0.000065176 0.000297076 48 1 0.000065006 0.000303280 0.000061236 49 6 -0.000367283 0.000153508 -0.000146399 50 6 0.000384757 -0.000916730 0.000167621 51 1 -0.000072323 -0.000031980 0.000035874 52 1 -0.000534687 0.000410348 -0.000156667 53 1 0.000180471 0.000583064 0.000056600 54 6 0.000335633 -0.000279926 0.000456172 55 1 -0.000249487 0.000043680 -0.000524721 56 6 0.000556136 0.000550791 0.001832120 57 1 -0.000004535 -0.000293987 -0.000011076 58 1 -0.000508940 -0.000080090 -0.001552040 59 17 -0.000173411 0.000091491 -0.000166547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832120 RMS 0.000418514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13995 NET REACTION COORDINATE UP TO THIS POINT = 11.37865 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.749518 0.202224 0.253294 2 6 0 -2.416434 0.280968 -0.614770 3 6 0 -2.446641 -1.009311 -0.154219 4 6 0 -3.140832 -2.071113 -0.947485 5 6 0 -4.590159 -2.239321 -0.450418 6 6 0 -5.303011 -0.900921 -0.554769 7 1 0 -2.816173 0.441262 -1.616115 8 1 0 -3.157669 -1.812534 -2.010574 9 1 0 -2.608901 -3.022131 -0.844909 10 1 0 -5.107969 -2.982514 -1.060801 11 1 0 -4.605422 -2.617620 0.575921 12 1 0 -5.397813 -0.594499 -1.600907 13 6 0 -5.018732 1.593560 -0.210194 14 1 0 -4.934045 1.714208 -1.289646 15 1 0 -6.065153 1.803803 0.059590 16 1 0 -4.410253 2.337976 0.305591 17 6 0 -4.616370 0.040210 1.727884 18 1 0 -3.875363 0.721604 2.149406 19 1 0 -5.585164 0.328800 2.160717 20 1 0 -4.404154 -0.978483 2.044006 21 6 0 -1.784612 -1.449544 1.112047 22 1 0 -0.794288 -1.847035 0.866104 23 1 0 -1.639874 -0.646982 1.833958 24 1 0 -2.331428 -2.266219 1.590503 25 6 0 -1.610244 1.415667 -0.064704 26 1 0 -2.182851 2.346764 -0.145575 27 1 0 -1.368419 1.271892 0.989058 28 6 0 -0.290145 1.581511 -0.868448 29 1 0 0.291600 0.661289 -0.776533 30 1 0 -0.544394 1.684413 -1.932157 31 6 0 1.678098 2.699263 0.239142 32 1 0 2.181652 3.639841 0.460228 33 6 0 0.523481 2.781540 -0.443479 34 6 0 -0.021340 4.118496 -0.870876 35 1 0 -1.008825 4.322805 -0.443543 36 1 0 0.636906 4.934045 -0.565512 37 1 0 -0.133476 4.164602 -1.960304 38 6 0 2.408950 1.485391 0.724624 39 1 0 1.851704 0.564374 0.527463 40 7 0 -8.305111 -1.737694 0.216078 41 1 0 -8.491566 -2.479647 -0.452713 42 1 0 -8.472099 -2.129890 1.138073 43 1 0 -9.018285 -1.030096 0.068997 44 1 0 -6.348993 -1.037158 -0.175978 45 1 0 2.513816 1.554682 1.814154 46 6 0 3.809660 1.369200 0.090626 47 1 0 3.699772 1.311797 -0.996573 48 1 0 4.365449 2.293262 0.301340 49 6 0 4.607907 0.188300 0.586574 50 6 0 5.039963 0.246543 2.025095 51 1 0 4.188539 0.148476 2.706003 52 1 0 5.762130 -0.524297 2.289037 53 1 0 5.500988 1.217816 2.237372 54 6 0 4.896856 -0.816354 -0.257445 55 1 0 4.567189 -0.732015 -1.292350 56 6 0 5.652527 -2.057008 0.055031 57 1 0 5.129020 -2.942598 -0.309239 58 1 0 5.854696 -2.185926 1.113903 59 17 0 7.260316 -2.083922 -0.782828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3734619 0.0715349 0.0637895 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.0494232486 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000033 -0.000020 -0.000072 Rot= 1.000000 0.000020 -0.000004 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95485683 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12658359D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97363100D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001671391 0.000190347 -0.000597294 2 6 -0.001077033 0.000153933 -0.000136719 3 6 -0.000198379 -0.000091157 -0.000066625 4 6 0.000192979 -0.000190914 -0.000426281 5 6 0.000011002 0.000236914 -0.000268131 6 6 0.001344141 0.000131162 -0.000455986 7 1 0.000043102 0.000046969 0.000094083 8 1 0.000106967 -0.000065053 0.000511494 9 1 -0.000030832 -0.000001110 -0.000019953 10 1 -0.000030751 -0.000117279 -0.000089050 11 1 0.000030971 -0.000035293 0.000078811 12 1 0.000091615 0.000027990 -0.000067673 13 6 0.000652830 0.000257651 0.000423503 14 1 0.000138176 -0.000124233 -0.000106581 15 1 0.000377192 0.000011964 -0.000152983 16 1 -0.000290572 -0.000246433 -0.000117812 17 6 0.000801679 0.000119409 -0.000293926 18 1 -0.000044792 0.000271457 -0.000043585 19 1 0.000072082 -0.000116919 -0.000050418 20 1 0.000110281 -0.000209581 0.000101187 21 6 -0.000820062 0.000284261 0.000146303 22 1 0.001077259 -0.000465761 -0.000269417 23 1 0.000108312 0.000347186 0.000327459 24 1 -0.000145064 0.000020640 0.000030964 25 6 -0.001661343 0.000560191 -0.001297721 26 1 0.000488401 -0.000412698 0.000111679 27 1 0.000360513 0.000088847 0.001342294 28 6 -0.000610868 -0.000528039 0.000044466 29 1 -0.000067914 0.000135390 -0.000030735 30 1 0.000171140 0.000048790 0.000586399 31 6 -0.001701254 -0.000606170 -0.000671188 32 1 0.000078664 0.000433234 0.000016453 33 6 0.000575545 0.000014446 0.000799166 34 6 0.000407677 -0.000149592 -0.000198299 35 1 -0.000811186 -0.000179218 0.000404107 36 1 -0.000044204 -0.000249183 -0.000177034 37 1 0.000120146 0.000178951 -0.000029299 38 6 -0.000255237 -0.000355768 -0.000114103 39 1 -0.000001228 -0.000004006 -0.000123201 40 7 -0.000514696 -0.000129249 0.000457422 41 1 -0.000027225 0.000876087 0.000792363 42 1 0.000074438 0.000245969 -0.000866253 43 1 0.000173979 -0.000508793 -0.000037934 44 1 -0.000520353 -0.000023306 0.000319927 45 1 0.000005756 0.000176943 0.000318775 46 6 0.000090178 0.000093757 -0.000091893 47 1 0.000104129 -0.000076069 0.000072392 48 1 -0.000181668 -0.000376916 -0.000010477 49 6 0.000025610 -0.000396878 -0.000215873 50 6 0.000006191 0.001312103 -0.000555553 51 1 -0.000614880 -0.000074918 0.000297610 52 1 0.000468371 -0.000373980 -0.000021137 53 1 -0.000079050 -0.000571341 -0.000039254 54 6 -0.000571886 0.000303389 -0.000487242 55 1 0.000226864 0.000086737 0.000756760 56 6 -0.000398121 -0.000497557 -0.001445823 57 1 0.000032795 0.000328968 0.000055575 58 1 0.000477914 0.000001871 0.001388909 59 17 -0.000019693 0.000191860 0.000097354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701254 RMS 0.000471498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14445 NET REACTION COORDINATE UP TO THIS POINT = 11.52310 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.739906 0.202564 0.250631 2 6 0 -2.422219 0.281942 -0.613877 3 6 0 -2.447441 -1.009969 -0.153997 4 6 0 -3.139412 -2.073105 -0.947357 5 6 0 -4.589473 -2.239044 -0.452175 6 6 0 -5.297703 -0.899881 -0.556787 7 1 0 -2.820405 0.441613 -1.615381 8 1 0 -3.153271 -1.816036 -2.009957 9 1 0 -2.607184 -3.023963 -0.841387 10 1 0 -5.107208 -2.982045 -1.063775 11 1 0 -4.605888 -2.618089 0.573895 12 1 0 -5.391919 -0.593169 -1.602682 13 6 0 -5.012547 1.594448 -0.210044 14 1 0 -4.936308 1.715653 -1.292109 15 1 0 -6.055768 1.805165 0.070263 16 1 0 -4.398660 2.338695 0.299512 17 6 0 -4.610960 0.040434 1.726188 18 1 0 -3.873886 0.723570 2.152262 19 1 0 -5.581176 0.325776 2.155176 20 1 0 -4.396471 -0.977778 2.042576 21 6 0 -1.784518 -1.448405 1.112631 22 1 0 -0.789463 -1.841082 0.865937 23 1 0 -1.643348 -0.645577 1.835637 24 1 0 -2.328774 -2.266778 1.589142 25 6 0 -1.615837 1.416853 -0.064694 26 1 0 -2.184374 2.348265 -0.148802 27 1 0 -1.374868 1.279354 0.994444 28 6 0 -0.293563 1.579617 -0.865992 29 1 0 0.287085 0.659381 -0.772408 30 1 0 -0.545629 1.683322 -1.928116 31 6 0 1.674696 2.697065 0.238481 32 1 0 2.178576 3.639702 0.457959 33 6 0 0.521563 2.780438 -0.442499 34 6 0 -0.023574 4.117342 -0.870412 35 1 0 -1.013283 4.319514 -0.439255 36 1 0 0.635493 4.931157 -0.567145 37 1 0 -0.138269 4.163137 -1.959032 38 6 0 2.407224 1.483928 0.724269 39 1 0 1.851288 0.562320 0.525743 40 7 0 -8.305781 -1.735270 0.217991 41 1 0 -8.491395 -2.471738 -0.453156 42 1 0 -8.471879 -2.133663 1.134214 43 1 0 -9.021273 -1.031514 0.075076 44 1 0 -6.345743 -1.030593 -0.175058 45 1 0 2.510803 1.555522 1.814433 46 6 0 3.809005 1.368045 0.090787 47 1 0 3.701017 1.310910 -0.995974 48 1 0 4.363919 2.291296 0.302955 49 6 0 4.607343 0.187746 0.586196 50 6 0 5.039021 0.248430 2.024528 51 1 0 4.185110 0.144985 2.705860 52 1 0 5.764944 -0.522000 2.286881 53 1 0 5.499257 1.217188 2.238110 54 6 0 4.895148 -0.816619 -0.257414 55 1 0 4.565820 -0.729539 -1.289569 56 6 0 5.652413 -2.057601 0.054821 57 1 0 5.128451 -2.942435 -0.307867 58 1 0 5.857780 -2.183774 1.116477 59 17 0 7.260281 -2.083517 -0.782630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3736936 0.0715738 0.0638237 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.5978666121 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000064 0.000064 0.000086 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95495610 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12561396D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98510145D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002096447 0.000243863 -0.000411213 2 6 -0.000907061 -0.000493971 0.000693668 3 6 -0.000068797 0.000420720 -0.000148613 4 6 0.000718449 -0.000394373 0.000179987 5 6 0.000052332 -0.000486062 -0.000377335 6 6 -0.000486002 0.000538304 0.000281351 7 1 -0.000078665 0.000018535 -0.000194326 8 1 0.000021549 0.000028374 -0.000027510 9 1 -0.000181315 0.000188314 -0.000068171 10 1 0.000067125 0.000158748 0.000103669 11 1 -0.000011285 -0.000007453 0.000079466 12 1 0.000004802 0.000021391 -0.000193386 13 6 0.000826167 0.000463633 -0.001018459 14 1 -0.000066145 -0.000261762 0.001208649 15 1 0.000243084 0.000106343 -0.000287883 16 1 -0.000314389 -0.000293304 -0.000018231 17 6 0.001377121 -0.000020475 -0.000363357 18 1 -0.000032740 0.000210306 -0.000269624 19 1 -0.000515654 -0.000066285 0.000212820 20 1 0.000042936 -0.000189299 0.000114831 21 6 0.000806748 0.000536604 -0.000493545 22 1 -0.000550754 0.000022214 0.000138287 23 1 0.000059823 0.000166019 0.000066666 24 1 -0.000222257 -0.000483020 0.000248463 25 6 -0.000174447 0.000130399 0.001426009 26 1 -0.000220857 0.000297434 -0.000120104 27 1 -0.000326980 -0.000045340 -0.001294407 28 6 -0.000404105 0.000004176 0.001032199 29 1 0.000057595 -0.000073186 -0.000016522 30 1 -0.000144159 -0.000060773 -0.000650953 31 6 0.000877686 0.000474722 0.000395452 32 1 -0.000199032 -0.000553278 -0.000061436 33 6 -0.001590157 -0.000582928 -0.000309165 34 6 -0.001718922 -0.000908127 0.000771476 35 1 0.001048176 -0.000171396 -0.000420454 36 1 0.000265917 0.000535064 0.000167669 37 1 0.000042651 0.000123053 -0.000340885 38 6 -0.000194667 -0.000222528 -0.000023033 39 1 -0.000021169 0.000041234 0.000099984 40 7 0.000784120 0.001183417 -0.000309440 41 1 -0.000147326 -0.000840262 -0.000894598 42 1 -0.000191407 -0.000589512 0.001662430 43 1 -0.000680085 0.000757248 -0.000114573 44 1 0.000786969 -0.000018262 -0.000390638 45 1 0.000044174 -0.000112316 -0.000124726 46 6 -0.000440460 0.000147050 0.000175718 47 1 -0.000123735 0.000010357 -0.000337467 48 1 0.000071076 0.000092859 0.000021918 49 6 -0.000157741 0.000332958 0.000540546 50 6 -0.000682470 -0.001580657 0.000429011 51 1 0.000896928 0.000238719 -0.000618861 52 1 -0.000462427 0.000324939 -0.000093589 53 1 0.000140092 0.000857881 0.000153894 54 6 0.000534838 -0.000516383 0.000785164 55 1 -0.000245484 -0.000140165 -0.000888079 56 6 0.000085359 0.000488857 0.000582723 57 1 -0.000080906 -0.000251618 -0.000034919 58 1 -0.000187567 0.000035070 -0.000596422 59 17 -0.000122999 0.000163930 -0.000060126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096447 RMS 0.000536946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14280 NET REACTION COORDINATE UP TO THIS POINT = 11.66590 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.729421 0.203316 0.248228 2 6 0 -2.427495 0.282495 -0.612213 3 6 0 -2.448283 -1.010265 -0.153658 4 6 0 -3.137126 -2.074333 -0.947204 5 6 0 -4.588264 -2.239313 -0.453765 6 6 0 -5.294498 -0.898177 -0.558241 7 1 0 -2.825318 0.440821 -1.614752 8 1 0 -3.149378 -1.817494 -2.009822 9 1 0 -2.605726 -3.024472 -0.840276 10 1 0 -5.106246 -2.980757 -1.066224 11 1 0 -4.606089 -2.618326 0.572616 12 1 0 -5.385512 -0.592297 -1.605114 13 6 0 -5.007182 1.595034 -0.211747 14 1 0 -4.943156 1.714380 -1.292362 15 1 0 -6.046709 1.809322 0.077233 16 1 0 -4.388302 2.337851 0.292323 17 6 0 -4.604531 0.041223 1.724717 18 1 0 -3.869020 0.725289 2.151150 19 1 0 -5.578439 0.325261 2.150124 20 1 0 -4.390802 -0.976922 2.042791 21 6 0 -1.783338 -1.446936 1.112340 22 1 0 -0.788577 -1.836864 0.865350 23 1 0 -1.644306 -0.642768 1.835210 24 1 0 -2.324155 -2.269164 1.589983 25 6 0 -1.620927 1.418888 -0.063627 26 1 0 -2.189802 2.351071 -0.151371 27 1 0 -1.383324 1.280829 0.993254 28 6 0 -0.297532 1.578334 -0.863382 29 1 0 0.282012 0.657445 -0.766717 30 1 0 -0.548253 1.678240 -1.928254 31 6 0 1.673145 2.695970 0.238066 32 1 0 2.177261 3.636594 0.456741 33 6 0 0.517473 2.778211 -0.441285 34 6 0 -0.026607 4.114331 -0.869267 35 1 0 -1.013441 4.320087 -0.440400 36 1 0 0.632451 4.929992 -0.566650 37 1 0 -0.139656 4.159711 -1.957646 38 6 0 2.405743 1.482895 0.724076 39 1 0 1.849754 0.561517 0.526780 40 7 0 -8.307051 -1.733316 0.219512 41 1 0 -8.490287 -2.473121 -0.451132 42 1 0 -8.473183 -2.129720 1.139419 43 1 0 -9.025055 -1.030112 0.073972 44 1 0 -6.337963 -1.026677 -0.178064 45 1 0 2.510182 1.555120 1.814205 46 6 0 3.807262 1.367849 0.090511 47 1 0 3.698749 1.308616 -0.997111 48 1 0 4.361919 2.291324 0.302321 49 6 0 4.606704 0.187793 0.586691 50 6 0 5.037858 0.247220 2.024302 51 1 0 4.185506 0.148126 2.703395 52 1 0 5.762112 -0.522436 2.286822 53 1 0 5.496502 1.219414 2.238073 54 6 0 4.896270 -0.817074 -0.256924 55 1 0 4.565765 -0.731958 -1.290515 56 6 0 5.652468 -2.056956 0.055495 57 1 0 5.127926 -2.942904 -0.305218 58 1 0 5.859584 -2.181909 1.116922 59 17 0 7.259833 -2.083205 -0.782955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3739650 0.0716111 0.0638583 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.1590659466 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000023 0.000029 -0.000036 Rot= 1.000000 0.000026 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95507197 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12602615D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98964900D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001444343 0.000013795 -0.000613489 2 6 -0.001234825 0.000254271 0.000147530 3 6 0.000224461 0.000067141 0.000196232 4 6 0.000132114 -0.000091844 -0.000042338 5 6 0.000096541 0.000123648 -0.000098622 6 6 0.002149521 0.000205987 -0.000662850 7 1 0.000147647 -0.000023024 0.000178771 8 1 -0.000031583 0.000016845 -0.000067731 9 1 0.000166726 -0.000257454 0.000080616 10 1 -0.000009929 -0.000079095 -0.000031183 11 1 -0.000013207 0.000002532 -0.000124833 12 1 -0.000120095 0.000023056 0.000097092 13 6 0.000789956 0.000111194 0.000444450 14 1 0.000447399 -0.000012929 -0.000380183 15 1 -0.000048195 -0.000181477 0.000025397 16 1 -0.000053422 0.000225268 -0.000048195 17 6 0.000387093 0.000079070 -0.000289246 18 1 -0.000015335 0.000307985 0.000061260 19 1 0.000482946 -0.000212776 -0.000091275 20 1 0.000124597 -0.000014892 -0.000006519 21 6 -0.000301845 0.000271634 0.000416244 22 1 0.000200057 -0.000104493 -0.000122126 23 1 0.000038861 -0.000254455 -0.000138767 24 1 0.000135458 0.000456917 -0.000240276 25 6 -0.001363284 0.000254470 -0.000570483 26 1 0.000259230 -0.000370562 0.000061472 27 1 0.000164269 0.000041507 0.000489559 28 6 -0.000775430 -0.000610047 -0.000106748 29 1 0.000007659 0.000030202 0.000010797 30 1 0.000137550 -0.000000810 0.000574623 31 6 -0.000840670 -0.000836189 -0.000272380 32 1 0.000166055 0.000538220 0.000046671 33 6 0.000168715 -0.000281565 0.000607105 34 6 0.000056620 0.000238844 0.000254616 35 1 -0.000647382 -0.000157078 0.000289840 36 1 0.000044517 -0.000194706 -0.000031755 37 1 -0.000052167 0.000141618 -0.000669393 38 6 -0.000105672 0.000077769 0.000117164 39 1 -0.000079703 -0.000186365 0.000004321 40 7 -0.000580462 0.000539089 0.000534464 41 1 -0.000061242 0.000184303 0.000230453 42 1 0.000036390 0.000163655 -0.000498189 43 1 0.000345093 -0.000412882 0.000083525 44 1 -0.001313715 -0.000070264 0.000345403 45 1 -0.000018691 -0.000085098 -0.000145312 46 6 -0.000264177 -0.000462686 -0.000359184 47 1 0.000018019 0.000166660 0.000324643 48 1 0.000040582 0.000103313 -0.000072863 49 6 -0.000145747 -0.000299621 -0.000532782 50 6 0.000384216 0.001284892 -0.000288330 51 1 -0.000626022 -0.000278502 0.000581170 52 1 0.000261338 -0.000245714 0.000231236 53 1 -0.000056863 -0.000622495 -0.000153795 54 6 -0.000631440 0.000611473 -0.000018619 55 1 0.000090725 -0.000032629 0.000104726 56 6 0.000444719 -0.000268128 0.000816239 57 1 0.000105390 0.000041389 0.000012070 58 1 -0.000229070 -0.000012989 -0.000549354 59 17 -0.000078637 0.000084020 -0.000140869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149521 RMS 0.000409137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14204 NET REACTION COORDINATE UP TO THIS POINT = 11.80794 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.719661 0.203613 0.245236 2 6 0 -2.433634 0.283830 -0.610282 3 6 0 -2.448966 -1.009822 -0.153289 4 6 0 -3.135266 -2.075787 -0.947016 5 6 0 -4.587658 -2.239305 -0.455370 6 6 0 -5.289403 -0.896894 -0.559913 7 1 0 -2.829048 0.441484 -1.612988 8 1 0 -3.145885 -1.820717 -2.010324 9 1 0 -2.602714 -3.025938 -0.836033 10 1 0 -5.105058 -2.979869 -1.069729 11 1 0 -4.607490 -2.619665 0.570040 12 1 0 -5.383023 -0.591556 -1.606777 13 6 0 -5.001105 1.596252 -0.212151 14 1 0 -4.940219 1.716283 -1.295242 15 1 0 -6.040028 1.808916 0.083631 16 1 0 -4.379455 2.340914 0.288208 17 6 0 -4.598254 0.041170 1.722571 18 1 0 -3.866745 0.728903 2.152508 19 1 0 -5.572585 0.318991 2.146643 20 1 0 -4.380060 -0.976853 2.038941 21 6 0 -1.783014 -1.445052 1.112141 22 1 0 -0.786434 -1.830680 0.863405 23 1 0 -1.646218 -0.642250 1.835392 24 1 0 -2.321212 -2.268636 1.587475 25 6 0 -1.626387 1.419090 -0.062944 26 1 0 -2.192172 2.351208 -0.152422 27 1 0 -1.390044 1.283308 0.995594 28 6 0 -0.301189 1.575328 -0.860687 29 1 0 0.277290 0.654245 -0.761272 30 1 0 -0.549674 1.674695 -1.924540 31 6 0 1.671249 2.694181 0.238307 32 1 0 2.175673 3.637190 0.454494 33 6 0 0.515119 2.776295 -0.439751 34 6 0 -0.029921 4.113350 -0.869078 35 1 0 -1.018581 4.316383 -0.437873 36 1 0 0.629691 4.928089 -0.567939 37 1 0 -0.145775 4.157609 -1.958745 38 6 0 2.404844 1.481916 0.724753 39 1 0 1.848918 0.559136 0.529457 40 7 0 -8.308052 -1.730796 0.220906 41 1 0 -8.489593 -2.471254 -0.449070 42 1 0 -8.475716 -2.126914 1.140349 43 1 0 -9.026833 -1.029774 0.074041 44 1 0 -6.338694 -1.021351 -0.177582 45 1 0 2.510690 1.553315 1.814145 46 6 0 3.805305 1.366850 0.089244 47 1 0 3.694421 1.308564 -0.997464 48 1 0 4.360284 2.291266 0.298264 49 6 0 4.605234 0.187731 0.586012 50 6 0 5.037619 0.248861 2.024302 51 1 0 4.184941 0.146268 2.706420 52 1 0 5.763052 -0.520741 2.288078 53 1 0 5.497112 1.219089 2.236384 54 6 0 4.894261 -0.817181 -0.256708 55 1 0 4.564786 -0.735335 -1.291932 56 6 0 5.653299 -2.057179 0.056719 57 1 0 5.130012 -2.943595 -0.305159 58 1 0 5.857425 -2.184120 1.116017 59 17 0 7.259860 -2.082908 -0.783087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3742246 0.0716486 0.0638925 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6514342722 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000020 -0.000037 -0.000014 Rot= 1.000000 0.000006 -0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95517942 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12409266D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568139 0.000437105 -0.000391386 2 6 -0.001158114 -0.000029289 0.000271975 3 6 0.000017129 -0.000336668 0.000003679 4 6 0.000572261 -0.000425460 0.000169064 5 6 0.000289983 -0.000101995 -0.000486191 6 6 -0.001447092 0.000062700 0.000225287 7 1 -0.000115156 -0.000021712 -0.000301311 8 1 0.000015463 -0.000041446 0.000121518 9 1 -0.000205192 0.000288651 -0.000087767 10 1 -0.000001349 0.000058209 0.000038523 11 1 0.000011129 -0.000029521 0.000138307 12 1 0.000102992 0.000042171 0.000088115 13 6 0.000779474 0.000725470 -0.000663957 14 1 0.000066542 -0.000133627 0.001148347 15 1 0.000575968 -0.000181760 -0.000387593 16 1 -0.000521370 -0.000412540 -0.000213790 17 6 0.001727260 -0.000020118 -0.000269873 18 1 -0.000324068 -0.000194212 -0.000263178 19 1 -0.000474126 0.000011686 0.000152567 20 1 0.000116897 0.000193596 0.000108438 21 6 0.000305223 0.000279154 -0.000424885 22 1 -0.000103565 -0.000110362 0.000008486 23 1 0.000088692 0.000285662 0.000264318 24 1 -0.000115749 -0.000229360 0.000150709 25 6 -0.000352030 0.000124301 0.000541123 26 1 -0.000242302 0.000387275 -0.000082187 27 1 0.000003264 0.000021878 -0.000146150 28 6 -0.000423702 -0.000069436 0.000890079 29 1 0.000080302 -0.000027342 -0.000005893 30 1 -0.000076648 -0.000025857 -0.000378941 31 6 -0.000275611 0.000277393 0.000033203 32 1 -0.000215425 -0.000524963 -0.000065048 33 6 -0.000625083 -0.000237327 0.000026386 34 6 -0.001242486 -0.000985157 0.000013251 35 1 0.000643566 -0.000071082 -0.000219934 36 1 0.000135594 0.000249754 0.000109424 37 1 0.000129315 0.000081367 0.000330532 38 6 -0.000394880 -0.000369384 -0.000199959 39 1 0.000115888 0.000263804 -0.000068852 40 7 -0.000151828 0.000292529 0.000564775 41 1 -0.000039727 0.000002704 0.000017815 42 1 0.000102538 0.000079733 -0.000213700 43 1 -0.000082450 0.000147635 -0.000047717 44 1 0.001734773 0.000167757 -0.000612899 45 1 0.000014788 0.000144292 0.000241956 46 6 -0.000223029 0.000095728 0.000074854 47 1 0.000072404 -0.000146725 -0.000145463 48 1 -0.000102410 -0.000120344 0.000076282 49 6 -0.000154258 0.000089107 0.000083871 50 6 -0.000640517 -0.000624681 0.000230440 51 1 0.000524630 0.000219290 -0.000486962 52 1 -0.000134696 0.000111697 -0.000186692 53 1 0.000068287 0.000415243 0.000142357 54 6 0.000182222 -0.000822761 -0.000716795 55 1 0.000157801 0.000152654 0.000830213 56 6 -0.000628652 0.000127901 -0.001130803 57 1 0.000015919 0.000182497 -0.000005672 58 1 0.000361267 0.000058724 0.001025725 59 17 -0.000108193 0.000215461 0.000081977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734773 RMS 0.000431394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14387 NET REACTION COORDINATE UP TO THIS POINT = 11.95182 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.709517 0.205152 0.242902 2 6 0 -2.439608 0.284591 -0.609019 3 6 0 -2.449156 -1.011001 -0.153082 4 6 0 -3.133082 -2.077545 -0.946495 5 6 0 -4.586189 -2.239090 -0.457394 6 6 0 -5.287490 -0.895125 -0.561003 7 1 0 -2.833655 0.439789 -1.613678 8 1 0 -3.141463 -1.823697 -2.009773 9 1 0 -2.601567 -3.026959 -0.833352 10 1 0 -5.103666 -2.978131 -1.073376 11 1 0 -4.608953 -2.620345 0.567643 12 1 0 -5.377062 -0.588640 -1.607156 13 6 0 -4.995178 1.597688 -0.212488 14 1 0 -4.941384 1.718044 -1.294127 15 1 0 -6.031673 1.808257 0.090701 16 1 0 -4.371469 2.341913 0.284170 17 6 0 -4.591319 0.041372 1.720635 18 1 0 -3.865699 0.732422 2.154237 19 1 0 -5.570641 0.311641 2.141071 20 1 0 -4.368281 -0.975695 2.036042 21 6 0 -1.781879 -1.443823 1.111932 22 1 0 -0.786049 -1.827575 0.862018 23 1 0 -1.644883 -0.640164 1.834077 24 1 0 -2.317043 -2.268377 1.589118 25 6 0 -1.631356 1.421330 -0.061965 26 1 0 -2.197074 2.354540 -0.155962 27 1 0 -1.398012 1.287554 0.996819 28 6 0 -0.304655 1.573595 -0.857773 29 1 0 0.272561 0.651729 -0.754236 30 1 0 -0.551457 1.668959 -1.923765 31 6 0 1.668678 2.692658 0.237761 32 1 0 2.173568 3.633988 0.452898 33 6 0 0.512155 2.774584 -0.438984 34 6 0 -0.032757 4.110539 -0.868562 35 1 0 -1.020066 4.314952 -0.439254 36 1 0 0.625879 4.926216 -0.566127 37 1 0 -0.145807 4.156101 -1.957261 38 6 0 2.403051 1.480827 0.724509 39 1 0 1.847367 0.558727 0.529903 40 7 0 -8.309865 -1.728949 0.222424 41 1 0 -8.488806 -2.468221 -0.449095 42 1 0 -8.476508 -2.128500 1.138911 43 1 0 -9.031830 -1.031108 0.076184 44 1 0 -6.329035 -1.016232 -0.181969 45 1 0 2.509845 1.554669 1.814593 46 6 0 3.803665 1.365839 0.089067 47 1 0 3.693559 1.306754 -0.997804 48 1 0 4.357944 2.290456 0.298306 49 6 0 4.604261 0.186991 0.585972 50 6 0 5.036989 0.249551 2.024231 51 1 0 4.185844 0.149949 2.705998 52 1 0 5.761833 -0.519584 2.288697 53 1 0 5.496760 1.221037 2.234543 54 6 0 4.894622 -0.818200 -0.256883 55 1 0 4.566043 -0.731971 -1.288508 56 6 0 5.652663 -2.057111 0.056323 57 1 0 5.129157 -2.943238 -0.303812 58 1 0 5.860502 -2.179582 1.118788 59 17 0 7.259585 -2.082507 -0.782898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3744943 0.0716854 0.0639256 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.2444176397 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000094 0.000068 0.000008 Rot= 1.000000 0.000010 0.000005 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95528621 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12654389D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001656775 -0.000067628 -0.000462213 2 6 -0.001226672 -0.000175996 0.000229900 3 6 0.000018018 0.000542328 0.000027562 4 6 0.000273916 -0.000152667 0.000043361 5 6 -0.000274084 0.000305020 -0.000395850 6 6 0.003259877 0.000283667 -0.000792182 7 1 0.000180448 -0.000004642 0.000320366 8 1 -0.000012202 0.000014131 -0.000090894 9 1 0.000077759 -0.000205239 0.000012842 10 1 0.000001169 -0.000010065 0.000011768 11 1 0.000069574 -0.000054613 0.000132487 12 1 -0.000083661 0.000040164 -0.000430171 13 6 0.000790401 0.000298689 0.000251619 14 1 0.000151004 0.000009732 -0.000032058 15 1 0.000188181 -0.000059036 -0.000349063 16 1 -0.000284942 0.000014201 0.000009807 17 6 0.000846648 0.000170158 -0.000139227 18 1 -0.000225488 -0.000016182 -0.000128413 19 1 0.000255762 -0.000139394 -0.000037001 20 1 0.000115974 0.000068542 0.000174338 21 6 -0.000150646 0.000459835 -0.000197689 22 1 0.000582836 -0.000349955 -0.000186759 23 1 0.000059431 0.000320821 0.000272645 24 1 -0.000206907 -0.000187567 0.000053039 25 6 -0.001357399 0.000334788 -0.000406882 26 1 0.000260162 -0.000368068 0.000077090 27 1 0.000079361 0.000032028 0.000247353 28 6 -0.000615450 -0.000478809 0.000149275 29 1 -0.000010246 0.000180704 -0.000037322 30 1 0.000122652 -0.000003145 0.000434223 31 6 -0.000151504 -0.000586933 0.000061059 32 1 0.000126505 0.000376568 0.000071527 33 6 -0.000758307 -0.000519291 0.000040451 34 6 -0.000139158 -0.000176226 0.000286324 35 1 -0.000392116 -0.000068208 0.000159707 36 1 0.000108498 -0.000029741 0.000040447 37 1 -0.000037026 0.000024892 -0.000446878 38 6 -0.000135122 0.000146381 0.000349390 39 1 -0.000073373 -0.000215979 -0.000024028 40 7 -0.000047187 0.000724954 -0.000553356 41 1 -0.000012376 -0.000208104 -0.000249521 42 1 -0.000148743 -0.000282857 0.001049390 43 1 -0.000055286 0.000226719 0.000088210 44 1 -0.002033889 -0.000198985 0.000812646 45 1 -0.000104175 -0.000055934 -0.000333028 46 6 -0.000202547 -0.000098569 -0.000060380 47 1 0.000001983 -0.000057122 -0.000077907 48 1 -0.000025268 -0.000063450 0.000038827 49 6 0.000073525 -0.000232714 0.000179638 50 6 -0.000002051 0.000311075 -0.000438107 51 1 -0.000323428 -0.000000000 0.000159538 52 1 0.000111836 -0.000099062 -0.000056003 53 1 -0.000028849 -0.000116795 0.000008078 54 6 0.000051707 0.000570460 0.001433223 55 1 -0.000446067 -0.000112826 -0.001423584 56 6 0.000609660 0.000199310 0.001369468 57 1 -0.000048804 -0.000291822 0.000032149 58 1 -0.000372234 -0.000088472 -0.001151277 59 17 -0.000088450 0.000120929 -0.000127954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259877 RMS 0.000485658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14380 NET REACTION COORDINATE UP TO THIS POINT = 12.09561 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.699805 0.205239 0.240289 2 6 0 -2.445951 0.285283 -0.607280 3 6 0 -2.449956 -1.010819 -0.152614 4 6 0 -3.131297 -2.079197 -0.946092 5 6 0 -4.585930 -2.238569 -0.458994 6 6 0 -5.280459 -0.893534 -0.563421 7 1 0 -2.838450 0.440262 -1.611447 8 1 0 -3.137603 -1.828059 -2.010607 9 1 0 -2.599697 -3.028514 -0.828951 10 1 0 -5.103650 -2.976472 -1.076002 11 1 0 -4.608642 -2.620468 0.566497 12 1 0 -5.372488 -0.588517 -1.610919 13 6 0 -4.990794 1.598797 -0.213023 14 1 0 -4.938930 1.719676 -1.295216 15 1 0 -6.026228 1.809005 0.092600 16 1 0 -4.366145 2.344236 0.281446 17 6 0 -4.585517 0.041892 1.719511 18 1 0 -3.864233 0.735799 2.155933 19 1 0 -5.567310 0.307197 2.136528 20 1 0 -4.358663 -0.974663 2.036474 21 6 0 -1.780223 -1.442444 1.111477 22 1 0 -0.780367 -1.820912 0.859574 23 1 0 -1.647753 -0.637528 1.835534 24 1 0 -2.312091 -2.271521 1.586965 25 6 0 -1.637301 1.422426 -0.061714 26 1 0 -2.200545 2.355755 -0.159116 27 1 0 -1.406442 1.292683 0.999377 28 6 0 -0.308392 1.571270 -0.854963 29 1 0 0.267823 0.649500 -0.748509 30 1 0 -0.552947 1.664772 -1.920842 31 6 0 1.666887 2.691092 0.237701 32 1 0 2.171474 3.633938 0.451410 33 6 0 0.508958 2.772170 -0.437881 34 6 0 -0.035115 4.108270 -0.867818 35 1 0 -1.024556 4.311111 -0.440463 36 1 0 0.622213 4.923581 -0.563209 37 1 0 -0.145610 4.153801 -1.956914 38 6 0 2.401548 1.480120 0.724291 39 1 0 1.846616 0.556861 0.529337 40 7 0 -8.310735 -1.726648 0.223656 41 1 0 -8.485698 -2.468086 -0.447455 42 1 0 -8.479872 -2.123654 1.143637 43 1 0 -9.033904 -1.029957 0.074609 44 1 0 -6.328517 -1.010295 -0.179195 45 1 0 2.507105 1.553827 1.813634 46 6 0 3.802326 1.365234 0.088911 47 1 0 3.692407 1.303552 -0.998570 48 1 0 4.355900 2.289756 0.298467 49 6 0 4.604154 0.187183 0.586117 50 6 0 5.035860 0.249628 2.023329 51 1 0 4.183330 0.150498 2.703924 52 1 0 5.761482 -0.519397 2.286961 53 1 0 5.494812 1.220956 2.234904 54 6 0 4.894032 -0.817780 -0.256075 55 1 0 4.560812 -0.736063 -1.291012 56 6 0 5.653295 -2.056322 0.057638 57 1 0 5.130129 -2.944015 -0.301937 58 1 0 5.859567 -2.181250 1.117177 59 17 0 7.259258 -2.082373 -0.783267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3747905 0.0717232 0.0639609 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.7710077247 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000027 -0.000016 -0.000002 Rot= 1.000000 0.000015 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95540195 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12388611D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001796149 0.000572643 -0.000296442 2 6 -0.001003965 0.000220561 0.000727558 3 6 0.000178074 -0.000226497 -0.000081614 4 6 0.000521606 -0.000342682 -0.000150179 5 6 0.000503829 -0.000302077 0.000025590 6 6 -0.001697989 0.000301122 0.000235886 7 1 -0.000093654 -0.000049713 -0.000307013 8 1 0.000025121 0.000008893 0.000307118 9 1 -0.000066815 0.000030830 -0.000044863 10 1 0.000001922 -0.000039065 0.000035824 11 1 -0.000094980 0.000115842 -0.000261032 12 1 0.000055641 0.000020391 0.000315794 13 6 0.001228006 0.000336705 -0.000049395 14 1 0.000081006 -0.000006144 0.000265114 15 1 0.000070345 -0.000181140 -0.000292468 16 1 -0.000430525 -0.000212699 -0.000034745 17 6 0.000969601 -0.000342820 -0.000216113 18 1 -0.000241316 -0.000023967 -0.000230387 19 1 0.000174165 -0.000086453 0.000017629 20 1 -0.000000877 0.000494797 -0.000023760 21 6 0.000661494 0.000424186 0.000271298 22 1 -0.000744981 0.000155058 0.000204020 23 1 0.000025057 -0.000589646 -0.000403860 24 1 0.000252256 0.000353378 -0.000193613 25 6 -0.000703661 0.000194211 0.000569875 26 1 -0.000063061 0.000002295 -0.000053408 27 1 -0.000047913 -0.000034989 -0.000515054 28 6 -0.000721226 -0.000455105 0.000533481 29 1 0.000073203 -0.000018469 0.000003631 30 1 -0.000002438 0.000007865 -0.000069411 31 6 -0.000673975 0.000017113 -0.000300947 32 1 -0.000081599 -0.000197634 -0.000020757 33 6 -0.000082735 -0.000333483 0.000472256 34 6 -0.000937598 -0.000481193 0.000310700 35 1 0.000128784 -0.000038374 -0.000085906 36 1 0.000233891 0.000196038 0.000097057 37 1 -0.000055424 0.000098683 -0.000366548 38 6 -0.000193621 -0.000542180 -0.000151764 39 1 0.000047439 0.000170002 0.000039126 40 7 -0.000551702 0.000129586 0.001165038 41 1 -0.000059765 0.000139548 0.000305853 42 1 0.000263669 0.000331084 -0.001122694 43 1 0.000231811 -0.000075330 -0.000033896 44 1 0.001661917 0.000134171 -0.000790460 45 1 0.000069777 -0.000037737 0.000214844 46 6 -0.000346555 -0.000412662 -0.000405078 47 1 0.000026531 0.000218475 0.000421553 48 1 0.000098638 0.000152279 -0.000109510 49 6 -0.000533806 0.000335628 -0.000168009 50 6 0.000196119 0.000215024 0.000142056 51 1 -0.000071698 -0.000153734 0.000131278 52 1 -0.000109362 0.000007691 0.000103935 53 1 0.000081154 0.000040824 0.000001248 54 6 -0.000551474 -0.000365525 -0.001428704 55 1 0.000526675 -0.000031750 0.001288352 56 6 -0.000264450 -0.000382465 -0.000787027 57 1 0.000089165 0.000307396 0.000028506 58 1 0.000225144 0.000042312 0.000768164 59 17 -0.000071021 0.000188906 -0.000008125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796149 RMS 0.000439548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14338 NET REACTION COORDINATE UP TO THIS POINT = 12.23900 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.689405 0.206968 0.238128 2 6 0 -2.452101 0.286645 -0.604941 3 6 0 -2.449864 -1.011172 -0.152686 4 6 0 -3.128719 -2.080796 -0.945848 5 6 0 -4.584147 -2.238419 -0.460516 6 6 0 -5.278998 -0.891365 -0.564162 7 1 0 -2.843063 0.439528 -1.610748 8 1 0 -3.132636 -1.829816 -2.009388 9 1 0 -2.597318 -3.029660 -0.826108 10 1 0 -5.101976 -2.975066 -1.079247 11 1 0 -4.610881 -2.621243 0.563544 12 1 0 -5.366837 -0.586323 -1.611283 13 6 0 -4.984342 1.600062 -0.213998 14 1 0 -4.931138 1.721959 -1.295957 15 1 0 -6.021043 1.807094 0.090603 16 1 0 -4.362121 2.346516 0.281809 17 6 0 -4.579186 0.042071 1.717530 18 1 0 -3.861717 0.738475 2.156955 19 1 0 -5.562739 0.301717 2.133043 20 1 0 -4.348639 -0.973846 2.033054 21 6 0 -1.778585 -1.440350 1.110899 22 1 0 -0.780458 -1.816855 0.857965 23 1 0 -1.645961 -0.637282 1.834081 24 1 0 -2.307783 -2.270264 1.585587 25 6 0 -1.642458 1.423489 -0.060661 26 1 0 -2.204408 2.356993 -0.160790 27 1 0 -1.413866 1.294190 0.999541 28 6 0 -0.312183 1.568699 -0.852050 29 1 0 0.263085 0.646565 -0.741787 30 1 0 -0.554629 1.659601 -1.918569 31 6 0 1.664495 2.689434 0.237562 32 1 0 2.169380 3.631873 0.449852 33 6 0 0.505987 2.770241 -0.436420 34 6 0 -0.038758 4.106315 -0.867755 35 1 0 -1.028679 4.308520 -0.441648 36 1 0 0.618700 4.922170 -0.563299 37 1 0 -0.149491 4.150650 -1.958174 38 6 0 2.400573 1.478571 0.724869 39 1 0 1.845805 0.555357 0.531188 40 7 0 -8.312464 -1.724873 0.225106 41 1 0 -8.485330 -2.465794 -0.446289 42 1 0 -8.481936 -2.123693 1.141949 43 1 0 -9.036701 -1.030146 0.074848 44 1 0 -6.320991 -1.006020 -0.183765 45 1 0 2.507151 1.552907 1.814313 46 6 0 3.800697 1.364230 0.088099 47 1 0 3.689626 1.304942 -0.998012 48 1 0 4.354437 2.289710 0.295703 49 6 0 4.602029 0.187019 0.585538 50 6 0 5.035351 0.250831 2.023460 51 1 0 4.182539 0.149276 2.705186 52 1 0 5.760694 -0.517955 2.287361 53 1 0 5.494225 1.222345 2.234062 54 6 0 4.892840 -0.818855 -0.256455 55 1 0 4.563554 -0.736878 -1.289888 56 6 0 5.653512 -2.057206 0.057933 57 1 0 5.130450 -2.944549 -0.300263 58 1 0 5.861494 -2.179669 1.119189 59 17 0 7.259304 -2.081814 -0.783263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3750754 0.0717603 0.0639948 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.3306957881 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000091 -0.000012 -0.000047 Rot= 1.000000 0.000009 0.000007 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95553325 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12655427D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429968 -0.000003406 -0.000500564 2 6 -0.001469072 -0.000130351 -0.000040602 3 6 0.000165948 0.000026016 0.000273330 4 6 0.000415867 -0.000178686 0.000486882 5 6 -0.000301022 0.000423070 -0.000678495 6 6 0.002661263 -0.000047330 -0.000675820 7 1 0.000084022 -0.000020686 0.000108133 8 1 -0.000071332 0.000012203 -0.000335489 9 1 -0.000023176 -0.000053776 -0.000055732 10 1 0.000075155 0.000033985 0.000040838 11 1 0.000108548 -0.000078222 0.000314565 12 1 -0.000111147 0.000117522 -0.000185931 13 6 0.001117196 0.000636656 0.000074769 14 1 0.000022805 0.000053002 0.000213685 15 1 0.000288925 -0.000271872 -0.000363402 16 1 -0.000465103 -0.000108635 -0.000046817 17 6 0.001364907 -0.000006106 -0.000019821 18 1 -0.000334059 -0.000172292 -0.000228503 19 1 -0.000008817 -0.000021500 -0.000029156 20 1 0.000027488 0.000348665 0.000092492 21 6 -0.000220906 0.000133254 -0.000459761 22 1 0.000491921 -0.000294889 -0.000167855 23 1 0.000061212 0.000419090 0.000348095 24 1 -0.000096081 -0.000137609 0.000146932 25 6 -0.000874071 0.000269418 -0.000137201 26 1 -0.000058742 0.000104333 0.000003875 27 1 0.000150352 0.000017102 0.000380252 28 6 -0.000537822 -0.000396138 0.000669045 29 1 0.000032335 0.000082988 -0.000038421 30 1 0.000000409 0.000022806 -0.000106236 31 6 -0.000321456 -0.000500265 0.000035302 32 1 0.000054625 0.000103171 0.000033536 33 6 -0.000644453 -0.000339770 0.000076144 34 6 -0.000669329 -0.000639629 -0.000339837 35 1 0.000109549 0.000035213 0.000031950 36 1 -0.000008978 0.000005589 -0.000031754 37 1 0.000129754 0.000085238 0.000439693 38 6 -0.000390672 0.000079018 -0.000118840 39 1 -0.000020012 -0.000041292 -0.000033771 40 7 -0.000095763 0.000601703 -0.000212436 41 1 -0.000062390 -0.000174680 -0.000153605 42 1 -0.000060798 -0.000149114 0.000616077 43 1 0.000011803 0.000192802 0.000063666 44 1 -0.001316785 -0.000062437 0.000511865 45 1 0.000030562 0.000011470 0.000032583 46 6 -0.000358693 0.000357100 0.000300331 47 1 -0.000049008 -0.000182179 -0.000484684 48 1 -0.000062688 -0.000138300 0.000101467 49 6 0.000323763 -0.000502045 -0.000088762 50 6 -0.000812153 -0.000078752 0.000015798 51 1 0.000484296 0.000154193 -0.000297476 52 1 0.000116475 -0.000101721 0.000015403 53 1 -0.000042571 0.000046893 0.000040571 54 6 0.000162911 -0.000059853 0.000660545 55 1 -0.000192167 0.000070860 -0.000327078 56 6 0.000059954 0.000464467 0.000543648 57 1 -0.000034762 -0.000178686 -0.000079079 58 1 -0.000112552 0.000016274 -0.000379633 59 17 -0.000155433 0.000146120 -0.000054711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002661263 RMS 0.000409052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14413 NET REACTION COORDINATE UP TO THIS POINT = 12.38313 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.679735 0.207459 0.235455 2 6 0 -2.458803 0.287127 -0.603328 3 6 0 -2.450270 -1.012027 -0.151927 4 6 0 -3.126906 -2.082607 -0.945189 5 6 0 -4.583717 -2.237501 -0.462376 6 6 0 -5.271973 -0.889765 -0.566553 7 1 0 -2.848121 0.438484 -1.609773 8 1 0 -3.129468 -1.834013 -2.010256 9 1 0 -2.596067 -3.031226 -0.822739 10 1 0 -5.101738 -2.972973 -1.081822 11 1 0 -4.610514 -2.620129 0.562719 12 1 0 -5.362434 -0.583624 -1.613553 13 6 0 -4.978920 1.601723 -0.213942 14 1 0 -4.923177 1.725747 -1.295045 15 1 0 -6.016802 1.803336 0.087960 16 1 0 -4.361010 2.349614 0.284200 17 6 0 -4.572883 0.042637 1.716025 18 1 0 -3.856709 0.739080 2.157387 19 1 0 -5.558461 0.301809 2.128744 20 1 0 -4.342221 -0.973227 2.032305 21 6 0 -1.777094 -1.439934 1.110282 22 1 0 -0.777961 -1.814277 0.854864 23 1 0 -1.643629 -0.635343 1.832184 24 1 0 -2.302744 -2.270122 1.587915 25 6 0 -1.648259 1.425433 -0.060084 26 1 0 -2.209267 2.359404 -0.164332 27 1 0 -1.421516 1.299594 1.001923 28 6 0 -0.316149 1.566569 -0.849013 29 1 0 0.258291 0.644273 -0.734974 30 1 0 -0.556058 1.654013 -1.917046 31 6 0 1.661816 2.687480 0.237197 32 1 0 2.167023 3.630485 0.447910 33 6 0 0.502753 2.768135 -0.435452 34 6 0 -0.041622 4.103622 -0.867417 35 1 0 -1.031492 4.306432 -0.442465 36 1 0 0.615037 4.919745 -0.561521 37 1 0 -0.148791 4.150263 -1.956271 38 6 0 2.398493 1.477630 0.724797 39 1 0 1.843741 0.553824 0.533103 40 7 0 -8.312936 -1.722641 0.226143 41 1 0 -8.485777 -2.465280 -0.444233 42 1 0 -8.482845 -2.120330 1.144838 43 1 0 -9.037270 -1.028250 0.074897 44 1 0 -6.318572 -1.000213 -0.183390 45 1 0 2.507378 1.553287 1.814431 46 6 0 3.798381 1.363792 0.087479 47 1 0 3.686216 1.301221 -0.999880 48 1 0 4.351808 2.289054 0.294151 49 6 0 4.602156 0.186364 0.585662 50 6 0 5.034683 0.251021 2.023281 51 1 0 4.184041 0.154086 2.705395 52 1 0 5.759589 -0.517980 2.289475 53 1 0 5.494880 1.222549 2.231959 54 6 0 4.892910 -0.819044 -0.255929 55 1 0 4.563216 -0.736397 -1.288991 56 6 0 5.653198 -2.056266 0.058309 57 1 0 5.130817 -2.944374 -0.299944 58 1 0 5.861174 -2.178372 1.119082 59 17 0 7.258758 -2.081571 -0.783381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3753615 0.0718028 0.0640338 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.9243245446 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000053 0.000073 0.000025 Rot= 1.000000 0.000018 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95566457 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12758378D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002035267 0.000453000 -0.000218040 2 6 -0.001108326 -0.000139081 0.000614111 3 6 0.000083257 0.000186528 -0.000256812 4 6 0.000483528 -0.000187443 -0.000255323 5 6 0.000497462 -0.000210463 0.000061437 6 6 -0.001305560 0.000561902 0.000139024 7 1 0.000068659 -0.000043888 0.000028258 8 1 0.000039210 0.000001868 0.000290548 9 1 -0.000009574 -0.000143363 -0.000012614 10 1 0.000002367 -0.000099527 0.000017949 11 1 -0.000085561 0.000065431 -0.000257168 12 1 0.000097362 -0.000054612 -0.000007219 13 6 0.001075164 0.000097227 0.000090942 14 1 0.000005763 0.000140321 -0.000145758 15 1 -0.000006220 -0.000154522 -0.000276497 16 1 -0.000316092 -0.000045971 0.000118840 17 6 0.000838730 -0.000070387 0.000000912 18 1 -0.000336899 -0.000129275 -0.000260492 19 1 0.000466214 -0.000155444 -0.000124983 20 1 -0.000049984 0.000448664 0.000077141 21 6 0.000529638 0.000568075 -0.000211202 22 1 0.000075834 -0.000200277 -0.000070949 23 1 0.000044300 0.000213545 0.000214189 24 1 -0.000237646 -0.000268665 0.000022517 25 6 -0.001024410 0.000149964 0.000153556 26 1 0.000085064 -0.000145603 0.000035979 27 1 -0.000058096 0.000011589 -0.000213367 28 6 -0.000634954 -0.000558848 0.000258368 29 1 -0.000034734 0.000091986 -0.000008403 30 1 0.000049995 0.000050732 0.000267462 31 6 -0.000116357 -0.000112092 0.000156754 32 1 -0.000027985 -0.000097161 0.000005926 33 6 -0.000772052 -0.000491555 0.000014556 34 6 -0.000237011 -0.000124750 0.000664757 35 1 -0.000145248 0.000003545 0.000032407 36 1 0.000023264 -0.000075291 0.000062340 37 1 -0.000148240 -0.000060190 -0.000708879 38 6 -0.000122939 -0.000125379 0.000344230 39 1 0.000079327 0.000025767 -0.000029448 40 7 -0.000223132 -0.000141483 0.000503103 41 1 -0.000003205 0.000201688 0.000189069 42 1 0.000131479 0.000272067 -0.000422920 43 1 -0.000014389 0.000190132 0.000028818 44 1 0.001221377 0.000112496 -0.000492751 45 1 -0.000144203 -0.000001920 -0.000247409 46 6 -0.000165954 -0.000803074 -0.000499427 47 1 0.000140025 0.000073899 0.000494792 48 1 0.000028894 0.000146758 0.000010544 49 6 -0.000627094 0.000450782 0.000030626 50 6 0.000505620 0.000287259 -0.000263432 51 1 -0.000549190 -0.000120190 0.000283287 52 1 -0.000083015 0.000052653 -0.000118369 53 1 0.000052586 -0.000034926 -0.000001229 54 6 -0.000001308 0.000036173 0.000199682 55 1 -0.000193100 0.000001267 -0.000467289 56 6 0.000231502 -0.000253469 0.000230160 57 1 -0.000022178 0.000013286 0.000031336 58 1 -0.000016824 -0.000045637 -0.000047973 59 17 -0.000070408 0.000185881 -0.000055669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035267 RMS 0.000357375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14663 NET REACTION COORDINATE UP TO THIS POINT = 12.52976 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.668885 0.208961 0.233031 2 6 0 -2.465041 0.287592 -0.601150 3 6 0 -2.450046 -1.012467 -0.152057 4 6 0 -3.124056 -2.084227 -0.944969 5 6 0 -4.581869 -2.237477 -0.463817 6 6 0 -5.271115 -0.887316 -0.567533 7 1 0 -2.851985 0.437637 -1.608186 8 1 0 -3.124148 -1.836516 -2.009439 9 1 0 -2.593616 -3.032740 -0.819255 10 1 0 -5.099769 -2.972054 -1.085030 11 1 0 -4.612458 -2.621103 0.559876 12 1 0 -5.356692 -0.582390 -1.615073 13 6 0 -4.974151 1.603226 -0.214519 14 1 0 -4.910840 1.731414 -1.295369 15 1 0 -6.016079 1.796317 0.080910 16 1 0 -4.363652 2.353767 0.290642 17 6 0 -4.566654 0.043324 1.714342 18 1 0 -3.851227 0.738880 2.157391 19 1 0 -5.552006 0.302033 2.125103 20 1 0 -4.336997 -0.972371 2.031270 21 6 0 -1.774540 -1.438127 1.109643 22 1 0 -0.771962 -1.806422 0.852086 23 1 0 -1.647695 -0.633050 1.835281 24 1 0 -2.297224 -2.274961 1.582850 25 6 0 -1.653806 1.426115 -0.059340 26 1 0 -2.212942 2.360279 -0.167295 27 1 0 -1.430469 1.303372 1.003663 28 6 0 -0.319792 1.563680 -0.846074 29 1 0 0.253373 0.641453 -0.728387 30 1 0 -0.558100 1.649427 -1.913792 31 6 0 1.660090 2.686190 0.237354 32 1 0 2.165379 3.629197 0.446460 33 6 0 0.499551 2.765797 -0.434274 34 6 0 -0.044188 4.101656 -0.866971 35 1 0 -1.034849 4.303799 -0.441568 36 1 0 0.613043 4.916814 -0.561629 37 1 0 -0.153705 4.146030 -1.958172 38 6 0 2.397317 1.476944 0.724688 39 1 0 1.843663 0.552553 0.531944 40 7 0 -8.314937 -1.720905 0.227418 41 1 0 -8.486435 -2.463318 -0.442151 42 1 0 -8.486763 -2.117075 1.145977 43 1 0 -9.039230 -1.026688 0.073697 44 1 0 -6.311251 -0.995940 -0.187542 45 1 0 2.503845 1.552194 1.813519 46 6 0 3.797254 1.362399 0.087375 47 1 0 3.686389 1.300751 -0.998832 48 1 0 4.349740 2.288624 0.294571 49 6 0 4.600183 0.186775 0.585303 50 6 0 5.034156 0.251817 2.022575 51 1 0 4.181702 0.152092 2.705129 52 1 0 5.759136 -0.517041 2.286890 53 1 0 5.494072 1.223283 2.231221 54 6 0 4.891840 -0.819264 -0.255875 55 1 0 4.557127 -0.739689 -1.290399 56 6 0 5.653945 -2.056472 0.059305 57 1 0 5.131966 -2.945339 -0.298207 58 1 0 5.861856 -2.178616 1.119570 59 17 0 7.258809 -2.081171 -0.783479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3756648 0.0718361 0.0640645 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.3987803750 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000003 -0.000032 -0.000056 Rot= 1.000000 0.000006 0.000005 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95578323 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12939944D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483429 0.000173593 -0.000417939 2 6 -0.001341024 0.000334411 0.000508932 3 6 0.000265621 -0.000227997 0.000323629 4 6 0.000311198 -0.000296049 0.000333562 5 6 -0.000416389 0.000644188 -0.000740707 6 6 0.003615192 -0.000196436 -0.000985078 7 1 -0.000064679 -0.000022914 -0.000267164 8 1 -0.000046730 0.000015824 -0.000200888 9 1 -0.000041158 -0.000065156 -0.000066313 10 1 0.000116341 0.000056454 0.000083308 11 1 0.000104642 -0.000076933 0.000286592 12 1 -0.000132870 0.000089033 -0.000148624 13 6 0.001406564 0.000624622 0.000229899 14 1 -0.000146982 0.000086672 0.000260610 15 1 0.000390496 -0.000188278 -0.000430109 16 1 -0.000700536 -0.000379055 -0.000188683 17 6 0.001310907 -0.000124699 -0.000244337 18 1 -0.000167203 0.000044666 -0.000096745 19 1 -0.000092606 0.000025548 -0.000008120 20 1 0.000007870 0.000271988 0.000053971 21 6 0.000518854 0.000188499 0.000498411 22 1 -0.000788245 0.000232779 0.000301733 23 1 0.000024788 -0.000912907 -0.000724345 24 1 0.000484175 0.000634514 -0.000220895 25 6 -0.000906442 0.000281104 0.000268262 26 1 -0.000067732 0.000003410 -0.000012429 27 1 0.000056343 -0.000039372 -0.000169108 28 6 -0.000733291 -0.000290761 0.000837418 29 1 0.000109432 -0.000075487 -0.000047625 30 1 -0.000007863 0.000010855 -0.000238147 31 6 -0.000896269 -0.000303618 -0.000428628 32 1 0.000021060 0.000063660 0.000023800 33 6 -0.000091918 -0.000331944 0.000353517 34 6 -0.001212516 -0.000803496 -0.000639821 35 1 0.000341378 0.000090216 -0.000125378 36 1 0.000115639 0.000224640 -0.000006013 37 1 0.000147286 0.000051396 0.000854172 38 6 -0.000372047 -0.000556350 -0.000334079 39 1 -0.000022118 0.000112521 0.000012615 40 7 -0.000286944 0.000723182 0.000636622 41 1 -0.000125262 -0.000440348 -0.000282723 42 1 0.000070012 0.000112604 -0.000152629 43 1 0.000145988 0.000082541 0.000099398 44 1 -0.001884358 -0.000062617 0.000791022 45 1 0.000155522 -0.000001296 0.000391317 46 6 -0.000443112 0.000449774 0.000224276 47 1 -0.000100182 -0.000001415 -0.000332290 48 1 0.000039678 -0.000105846 -0.000032874 49 6 0.000215447 -0.000503549 0.000001269 50 6 -0.000698852 0.000093324 0.000156782 51 1 0.000517779 0.000147968 -0.000348855 52 1 0.000136165 -0.000137344 0.000056374 53 1 -0.000040630 0.000042346 0.000112857 54 6 -0.000611507 -0.000200510 -0.000925375 55 1 0.000558582 -0.000051511 0.001206677 56 6 -0.000255235 0.000085147 -0.000393708 57 1 -0.000002431 0.000147800 0.000025178 58 1 0.000108194 0.000043630 0.000283029 59 17 -0.000081452 0.000206975 -0.000005600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003615192 RMS 0.000522366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14708 NET REACTION COORDINATE UP TO THIS POINT = 12.67684 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.660046 0.209477 0.230769 2 6 0 -2.471419 0.288784 -0.599059 3 6 0 -2.450097 -1.012910 -0.151546 4 6 0 -3.122372 -2.085904 -0.944548 5 6 0 -4.581426 -2.236281 -0.465506 6 6 0 -5.263522 -0.885978 -0.569849 7 1 0 -2.856668 0.436059 -1.608106 8 1 0 -3.120326 -1.839763 -2.009760 9 1 0 -2.592531 -3.034397 -0.816274 10 1 0 -5.099117 -2.969935 -1.087549 11 1 0 -4.612283 -2.620740 0.558465 12 1 0 -5.351981 -0.580982 -1.617875 13 6 0 -4.968790 1.604348 -0.214828 14 1 0 -4.898289 1.736469 -1.294398 15 1 0 -6.013521 1.791370 0.071857 16 1 0 -4.366165 2.355979 0.296184 17 6 0 -4.561113 0.043802 1.712933 18 1 0 -3.845351 0.738549 2.157747 19 1 0 -5.547289 0.304244 2.121494 20 1 0 -4.332984 -0.972162 2.030512 21 6 0 -1.773024 -1.436694 1.109334 22 1 0 -0.774072 -1.805845 0.850795 23 1 0 -1.641099 -0.633572 1.830884 24 1 0 -2.292951 -2.270841 1.585327 25 6 0 -1.659239 1.427495 -0.058535 26 1 0 -2.218075 2.361462 -0.168426 27 1 0 -1.437848 1.305229 1.004037 28 6 0 -0.323845 1.561709 -0.843142 29 1 0 0.248386 0.639023 -0.721660 30 1 0 -0.559799 1.644135 -1.912250 31 6 0 1.657451 2.684362 0.236869 32 1 0 2.163096 3.627461 0.444753 33 6 0 0.496430 2.763779 -0.433235 34 6 0 -0.047724 4.099115 -0.866990 35 1 0 -1.037192 4.303649 -0.442951 36 1 0 0.610067 4.915285 -0.562462 37 1 0 -0.155291 4.143323 -1.956639 38 6 0 2.396022 1.475288 0.725098 39 1 0 1.842575 0.550923 0.533645 40 7 0 -8.315543 -1.718737 0.228671 41 1 0 -8.486767 -2.463568 -0.440334 42 1 0 -8.488294 -2.114415 1.146861 43 1 0 -9.039677 -1.024685 0.073710 44 1 0 -6.309864 -0.989073 -0.185258 45 1 0 2.504270 1.552179 1.814584 46 6 0 3.795739 1.362039 0.087033 47 1 0 3.683724 1.300099 -0.999514 48 1 0 4.348361 2.288122 0.293079 49 6 0 4.599940 0.186046 0.585226 50 6 0 5.033138 0.252290 2.022479 51 1 0 4.181200 0.154815 2.703866 52 1 0 5.758253 -0.516808 2.287412 53 1 0 5.493078 1.223748 2.231519 54 6 0 4.891107 -0.819969 -0.255769 55 1 0 4.562169 -0.738316 -1.288074 56 6 0 5.653581 -2.056473 0.059208 57 1 0 5.131095 -2.945107 -0.296388 58 1 0 5.863713 -2.176487 1.120600 59 17 0 7.258520 -2.080702 -0.783653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3759632 0.0718758 0.0641020 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.0206531847 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000061 0.000052 0.000014 Rot= 1.000000 0.000020 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95592772 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13219816D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002266214 0.000424762 -0.000478455 2 6 -0.001445523 -0.000412671 -0.000015345 3 6 0.000174535 0.000076723 0.000021479 4 6 0.000704543 -0.000205426 0.000158216 5 6 0.000478083 -0.000310254 -0.000227597 6 6 -0.001646521 0.000654954 0.000138076 7 1 0.000150545 0.000019097 0.000329809 8 1 -0.000038727 0.000004133 0.000052108 9 1 -0.000069219 -0.000043378 -0.000039915 10 1 0.000004267 -0.000009879 0.000025809 11 1 -0.000028033 0.000076297 -0.000041653 12 1 0.000045282 -0.000006199 0.000287487 13 6 0.001093027 0.000205176 -0.000000032 14 1 -0.000091931 0.000058551 -0.000027999 15 1 0.000050066 -0.000107452 -0.000216270 16 1 -0.000363613 -0.000057865 0.000109076 17 6 0.001120138 0.000049729 -0.000059988 18 1 -0.000337267 -0.000121808 -0.000259532 19 1 0.000180385 -0.000086384 -0.000040214 20 1 -0.000056604 0.000336581 0.000058486 21 6 -0.000204399 0.000009729 -0.000903476 22 1 0.000879619 -0.000448470 -0.000333872 23 1 0.000044542 0.000958919 0.000786637 24 1 -0.000377854 -0.000431656 0.000278106 25 6 -0.001109391 0.000283991 -0.000218642 26 1 0.000036534 0.000071496 -0.000003326 27 1 0.000164508 0.000018961 0.000411420 28 6 -0.000699409 -0.000553370 0.000492440 29 1 -0.000000495 0.000061550 -0.000071497 30 1 0.000044081 0.000038697 0.000119760 31 6 -0.000354495 -0.000527170 -0.000001427 32 1 0.000014338 0.000059499 0.000013728 33 6 -0.000584303 -0.000350645 0.000228718 34 6 0.000069431 -0.000188001 0.000173924 35 1 -0.000319514 0.000014211 0.000192993 36 1 -0.000140041 -0.000227235 -0.000073985 37 1 -0.000050870 -0.000000742 -0.000267087 38 6 -0.000297172 0.000167637 0.000097697 39 1 -0.000043425 -0.000100826 -0.000003721 40 7 -0.000272604 -0.000130700 -0.000347914 41 1 0.000052142 0.000539805 0.000359228 42 1 0.000042678 0.000089735 0.000234822 43 1 0.000096881 0.000049864 0.000042275 44 1 0.001631576 0.000034488 -0.000742338 45 1 -0.000040366 -0.000051705 -0.000194003 46 6 -0.000304598 -0.000178911 -0.000085809 47 1 -0.000008477 -0.000046517 -0.000052931 48 1 0.000023857 0.000046385 0.000063459 49 6 -0.000266453 0.000196127 -0.000020752 50 6 0.000079481 0.000017860 -0.000154055 51 1 -0.000112720 -0.000111187 0.000197332 52 1 -0.000097177 0.000047723 0.000086327 53 1 0.000025184 0.000021130 -0.000069188 54 6 0.000479454 -0.000129929 0.001007356 55 1 -0.000470902 0.000036567 -0.001109117 56 6 0.000308528 0.000267534 0.000854923 57 1 -0.000032708 -0.000236483 -0.000102408 58 1 -0.000206244 -0.000017813 -0.000557682 59 17 -0.000188865 0.000154766 -0.000101463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266214 RMS 0.000422822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14409 NET REACTION COORDINATE UP TO THIS POINT = 12.82093 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.649319 0.210946 0.228268 2 6 0 -2.477732 0.288601 -0.597142 3 6 0 -2.449895 -1.014211 -0.151135 4 6 0 -3.119820 -2.087695 -0.944025 5 6 0 -4.579770 -2.235810 -0.467146 6 6 0 -5.261925 -0.883445 -0.571074 7 1 0 -2.861483 0.435711 -1.605519 8 1 0 -3.116355 -1.843387 -2.009694 9 1 0 -2.591348 -3.036311 -0.812871 10 1 0 -5.097800 -2.968437 -1.089920 11 1 0 -4.612827 -2.619358 0.557101 12 1 0 -5.346491 -0.577524 -1.618198 13 6 0 -4.964024 1.605832 -0.215299 14 1 0 -4.885011 1.742225 -1.293906 15 1 0 -6.013343 1.783834 0.061568 16 1 0 -4.371599 2.360203 0.304844 17 6 0 -4.555232 0.045044 1.711292 18 1 0 -3.839485 0.738379 2.157801 19 1 0 -5.541789 0.307483 2.117153 20 1 0 -4.329276 -0.970958 2.030116 21 6 0 -1.770930 -1.436832 1.108229 22 1 0 -0.769131 -1.802655 0.846552 23 1 0 -1.640441 -0.630574 1.830331 24 1 0 -2.287341 -2.272618 1.586585 25 6 0 -1.664788 1.428849 -0.057940 26 1 0 -2.222135 2.363231 -0.172372 27 1 0 -1.445280 1.311313 1.007246 28 6 0 -0.327490 1.559474 -0.840171 29 1 0 0.243862 0.636775 -0.715640 30 1 0 -0.561381 1.639657 -1.909638 31 6 0 1.654678 2.682152 0.236529 32 1 0 2.160507 3.625889 0.442799 33 6 0 0.493711 2.761988 -0.432058 34 6 0 -0.049861 4.097242 -0.866328 35 1 0 -1.040257 4.301243 -0.441030 36 1 0 0.607749 4.912189 -0.561586 37 1 0 -0.157715 4.141863 -1.955919 38 6 0 2.393957 1.474302 0.725071 39 1 0 1.840538 0.549088 0.535603 40 7 0 -8.316424 -1.717301 0.229517 41 1 0 -8.489857 -2.461241 -0.437276 42 1 0 -8.490746 -2.109040 1.150301 43 1 0 -9.037610 -1.021280 0.073500 44 1 0 -6.301777 -0.985968 -0.189954 45 1 0 2.503960 1.551509 1.814232 46 6 0 3.793446 1.361546 0.086122 47 1 0 3.679790 1.297332 -1.000869 48 1 0 4.345850 2.288042 0.290807 49 6 0 4.598816 0.186231 0.585134 50 6 0 5.032948 0.252981 2.022373 51 1 0 4.181789 0.156381 2.705569 52 1 0 5.756959 -0.516187 2.289294 53 1 0 5.493843 1.224560 2.229366 54 6 0 4.891356 -0.820194 -0.255401 55 1 0 4.559127 -0.741530 -1.290115 56 6 0 5.653967 -2.056041 0.060151 57 1 0 5.132528 -2.945810 -0.296344 58 1 0 5.862405 -2.177380 1.119934 59 17 0 7.258256 -2.080447 -0.783835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3762175 0.0719122 0.0641345 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.4907555080 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000031 0.000053 0.000004 Rot= 1.000000 0.000014 -0.000000 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95607134 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13430799D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840737 0.000222145 -0.000396820 2 6 -0.001265832 0.000191948 0.001059446 3 6 0.000079993 -0.000151225 -0.000091431 4 6 0.000364132 -0.000315714 -0.000073862 5 6 -0.000096824 0.000477221 -0.000200665 6 6 0.002932989 0.000146234 -0.000620645 7 1 -0.000036565 -0.000071867 -0.000400143 8 1 0.000028856 0.000040791 0.000093761 9 1 0.000019027 -0.000116046 -0.000033304 10 1 0.000022542 -0.000105295 0.000019801 11 1 -0.000014467 -0.000023046 -0.000081242 12 1 -0.000145034 0.000020718 -0.000382170 13 6 0.001149672 0.000575742 0.000247074 14 1 -0.000058734 0.000135254 0.000058480 15 1 0.000319933 -0.000200848 -0.000222709 16 1 -0.000547491 -0.000305832 -0.000240618 17 6 0.001194745 0.000129888 -0.000122502 18 1 -0.000223734 -0.000011906 -0.000163823 19 1 0.000123643 -0.000119462 -0.000047333 20 1 -0.000082878 0.000255532 0.000046519 21 6 0.001056227 0.000863613 0.000228024 22 1 -0.000385756 -0.000005854 0.000091268 23 1 0.000008461 -0.000366003 -0.000276262 24 1 -0.000175146 -0.000158932 -0.000092126 25 6 -0.000946392 0.000227991 0.000623176 26 1 0.000000880 -0.000095485 -0.000002462 27 1 -0.000108880 -0.000026817 -0.000620548 28 6 -0.000778989 -0.000441489 0.000620587 29 1 0.000028595 -0.000004991 -0.000039742 30 1 0.000002887 0.000039317 -0.000062081 31 6 0.000362684 -0.000005846 0.000425629 32 1 -0.000003143 -0.000147736 0.000012882 33 6 -0.001357381 -0.000673305 -0.000229413 34 6 -0.001030791 -0.000559802 0.000410176 35 1 0.000388147 -0.000003658 -0.000180535 36 1 0.000185097 0.000284885 0.000083720 37 1 -0.000080004 -0.000036085 -0.000251716 38 6 -0.000186333 -0.000238507 0.000193774 39 1 0.000120902 0.000072495 -0.000051554 40 7 0.000045952 0.000499906 0.001595938 41 1 -0.000210242 -0.000671159 -0.000431394 42 1 0.000239334 0.000245135 -0.000779412 43 1 -0.000243162 0.000435410 -0.000091317 44 1 -0.001557011 -0.000026235 0.000620768 45 1 -0.000111295 0.000048291 -0.000099478 46 6 -0.000415287 -0.000574593 -0.000443497 47 1 0.000167542 0.000058337 0.000421469 48 1 -0.000022627 0.000058498 0.000003296 49 6 -0.000167665 -0.000158138 -0.000227261 50 6 -0.000212806 0.000274302 -0.000000271 51 1 -0.000019356 0.000052474 -0.000095788 52 1 0.000091105 -0.000051404 -0.000121235 53 1 -0.000009259 -0.000058158 0.000033671 54 6 -0.000592706 0.000185843 -0.000685787 55 1 0.000259021 0.000074534 0.000844998 56 6 -0.000101724 -0.000339802 -0.000512955 57 1 0.000014733 0.000231036 0.000034204 58 1 0.000207551 0.000009492 0.000594650 59 17 -0.000067874 0.000208213 0.000008792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932989 RMS 0.000483457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14562 NET REACTION COORDINATE UP TO THIS POINT = 12.96655 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.639643 0.211627 0.225325 2 6 0 -2.484430 0.289448 -0.594618 3 6 0 -2.449608 -1.014996 -0.151104 4 6 0 -3.117524 -2.089480 -0.943971 5 6 0 -4.579031 -2.235181 -0.468469 6 6 0 -5.255750 -0.882003 -0.573245 7 1 0 -2.864995 0.432811 -1.606052 8 1 0 -3.111889 -1.844972 -2.009110 9 1 0 -2.589340 -3.038098 -0.811300 10 1 0 -5.096660 -2.967624 -1.092013 11 1 0 -4.613665 -2.619623 0.555034 12 1 0 -5.343333 -0.577002 -1.621613 13 6 0 -4.959767 1.607409 -0.215516 14 1 0 -4.874665 1.749909 -1.293142 15 1 0 -6.011758 1.776414 0.055563 16 1 0 -4.375208 2.363327 0.309589 17 6 0 -4.549571 0.046213 1.709670 18 1 0 -3.836049 0.740189 2.157401 19 1 0 -5.537455 0.307169 2.112667 20 1 0 -4.323639 -0.968720 2.030196 21 6 0 -1.768440 -1.435057 1.107932 22 1 0 -0.766383 -1.798298 0.844288 23 1 0 -1.639878 -0.629659 1.830748 24 1 0 -2.282956 -2.275178 1.583503 25 6 0 -1.670388 1.429894 -0.057017 26 1 0 -2.227308 2.364197 -0.173787 27 1 0 -1.453148 1.312504 1.006793 28 6 0 -0.331905 1.557008 -0.837378 29 1 0 0.238463 0.634114 -0.709891 30 1 0 -0.563589 1.634948 -1.907689 31 6 0 1.653734 2.681391 0.236984 32 1 0 2.159887 3.624645 0.441668 33 6 0 0.489601 2.759189 -0.430644 34 6 0 -0.053325 4.094621 -0.866213 35 1 0 -1.041446 4.301267 -0.440426 36 1 0 0.606653 4.910700 -0.565074 37 1 0 -0.164651 4.135934 -1.957684 38 6 0 2.393000 1.473657 0.725144 39 1 0 1.840555 0.548228 0.534546 40 7 0 -8.316739 -1.714621 0.231110 41 1 0 -8.491277 -2.462909 -0.433635 42 1 0 -8.489977 -2.105583 1.150400 43 1 0 -9.038309 -1.018239 0.071535 44 1 0 -6.300602 -0.979563 -0.189970 45 1 0 2.500950 1.550607 1.813874 46 6 0 3.792160 1.360031 0.086344 47 1 0 3.680715 1.297454 -0.999512 48 1 0 4.343726 2.287089 0.292009 49 6 0 4.597818 0.185605 0.584865 50 6 0 5.032092 0.253302 2.021885 51 1 0 4.180777 0.157591 2.704706 52 1 0 5.756257 -0.516091 2.288028 53 1 0 5.493599 1.224600 2.228338 54 6 0 4.889809 -0.820397 -0.255550 55 1 0 4.558297 -0.739488 -1.287834 56 6 0 5.654112 -2.056155 0.060257 57 1 0 5.132303 -2.945478 -0.294570 58 1 0 5.864881 -2.174522 1.121767 59 17 0 7.258077 -2.080034 -0.783908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3765331 0.0719511 0.0641708 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.0318553511 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000004 0.000029 -0.000050 Rot= 1.000000 0.000018 0.000004 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95621952 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13478895D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002351805 0.000572739 -0.000488506 2 6 -0.001657534 -0.000274930 -0.000036793 3 6 0.000331999 0.000084918 0.000252784 4 6 0.000516432 -0.000307333 0.000319397 5 6 0.000432457 -0.000007771 -0.000535747 6 6 -0.000873860 0.000581931 -0.000247882 7 1 0.000169683 0.000057586 0.000406729 8 1 -0.000075810 0.000005505 -0.000202927 9 1 -0.000037979 -0.000061045 0.000009601 10 1 0.000022300 0.000047379 -0.000000991 11 1 0.000021190 0.000007211 0.000165497 12 1 0.000181510 -0.000078871 0.000317683 13 6 0.000877775 0.000112691 -0.000180511 14 1 -0.000162302 -0.000094750 0.000165192 15 1 0.000228640 -0.000001377 -0.000217035 16 1 -0.000296853 -0.000056252 0.000149992 17 6 0.000819965 0.000188836 -0.000495160 18 1 0.000013202 0.000210511 -0.000018769 19 1 0.000086882 -0.000043567 -0.000026179 20 1 0.000045438 -0.000118935 0.000075300 21 6 0.000294458 -0.000250794 -0.000004639 22 1 -0.000220726 0.000018280 0.000089482 23 1 -0.000022463 -0.000254295 -0.000144596 24 1 0.000277483 0.000533981 -0.000151471 25 6 -0.001347351 0.000246094 -0.000416297 26 1 0.000125116 -0.000088808 0.000052706 27 1 0.000147271 0.000039110 0.000543446 28 6 -0.000765160 -0.000530626 0.000565145 29 1 0.000026651 -0.000045024 -0.000008081 30 1 -0.000003637 0.000063856 0.000055506 31 6 -0.001916982 -0.000606349 -0.000887745 32 1 0.000012526 0.000203838 -0.000005350 33 6 0.000824502 0.000007396 0.000815896 34 6 -0.000081975 -0.000248588 -0.000979876 35 1 -0.000380538 0.000108024 0.000240788 36 1 -0.000287431 -0.000403274 -0.000217640 37 1 0.000172147 0.000017027 0.001022559 38 6 -0.000372291 -0.000523511 -0.000237436 39 1 -0.000092788 0.000050087 -0.000011289 40 7 -0.000413626 0.000011111 -0.001318718 41 1 0.000149740 0.000801381 0.000420213 42 1 -0.000190336 0.000076169 0.000880848 43 1 0.000348064 -0.000329417 0.000301443 44 1 0.001202607 0.000015434 -0.000341224 45 1 0.000136641 0.000006016 0.000297270 46 6 -0.000086648 0.000295857 0.000420971 47 1 -0.000159197 -0.000054131 -0.000486130 48 1 0.000057947 -0.000074945 -0.000007548 49 6 -0.000241573 0.000137090 0.000334281 50 6 -0.000045735 0.000102681 -0.000113497 51 1 -0.000031758 -0.000013674 0.000036920 52 1 -0.000005318 -0.000005648 0.000025815 53 1 -0.000009270 0.000004376 0.000014758 54 6 0.000383320 -0.000412262 0.000576564 55 1 -0.000192781 -0.000109934 -0.000697691 56 6 0.000116646 0.000492250 0.000672304 57 1 -0.000069387 -0.000247945 -0.000021752 58 1 -0.000214494 -0.000047623 -0.000623351 59 17 -0.000118595 0.000192316 -0.000104260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351805 RMS 0.000451656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14605 NET REACTION COORDINATE UP TO THIS POINT = 13.11260 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.628765 0.213237 0.222897 2 6 0 -2.490959 0.289571 -0.592415 3 6 0 -2.449256 -1.015785 -0.150617 4 6 0 -3.115130 -2.091297 -0.943415 5 6 0 -4.577237 -2.234268 -0.470015 6 6 0 -5.252652 -0.879479 -0.574832 7 1 0 -2.868690 0.432435 -1.603681 8 1 0 -3.108222 -1.849402 -2.009917 9 1 0 -2.588460 -3.040323 -0.807131 10 1 0 -5.095236 -2.965798 -1.094032 11 1 0 -4.613254 -2.618191 0.554206 12 1 0 -5.335736 -0.574975 -1.623112 13 6 0 -4.954959 1.608524 -0.216032 14 1 0 -4.863650 1.754873 -1.292342 15 1 0 -6.010100 1.769884 0.046396 16 1 0 -4.379908 2.366860 0.317379 17 6 0 -4.544033 0.047204 1.707710 18 1 0 -3.832434 0.742890 2.157392 19 1 0 -5.532423 0.306593 2.108333 20 1 0 -4.316796 -0.967515 2.029309 21 6 0 -1.766838 -1.434364 1.107246 22 1 0 -0.767067 -1.798200 0.842372 23 1 0 -1.635943 -0.629768 1.828599 24 1 0 -2.279739 -2.271907 1.584057 25 6 0 -1.675981 1.430414 -0.056137 26 1 0 -2.231263 2.364470 -0.175120 27 1 0 -1.460611 1.316695 1.009993 28 6 0 -0.335693 1.555051 -0.834479 29 1 0 0.233533 0.631911 -0.704295 30 1 0 -0.566521 1.631505 -1.904668 31 6 0 1.649400 2.678531 0.235837 32 1 0 2.155952 3.622584 0.439158 33 6 0 0.487679 2.757976 -0.430047 34 6 0 -0.055954 4.092781 -0.865930 35 1 0 -1.044626 4.299358 -0.437961 36 1 0 0.604033 4.907289 -0.564999 37 1 0 -0.165815 4.136063 -1.954189 38 6 0 2.391021 1.471460 0.725151 39 1 0 1.839016 0.545984 0.535188 40 7 0 -8.317664 -1.713310 0.231891 41 1 0 -8.494047 -2.460138 -0.430680 42 1 0 -8.494332 -2.098072 1.155804 43 1 0 -9.035239 -1.014869 0.072589 44 1 0 -6.292246 -0.975220 -0.191510 45 1 0 2.500430 1.550620 1.814711 46 6 0 3.790966 1.359949 0.086186 47 1 0 3.678013 1.295561 -1.000659 48 1 0 4.342333 2.286985 0.291180 49 6 0 4.597032 0.185832 0.585067 50 6 0 5.031482 0.253810 2.021671 51 1 0 4.179694 0.158700 2.704135 52 1 0 5.755458 -0.515797 2.287622 53 1 0 5.492959 1.225098 2.228303 54 6 0 4.890154 -0.820812 -0.255036 55 1 0 4.556994 -0.742263 -1.288908 56 6 0 5.654020 -2.055624 0.060830 57 1 0 5.132628 -2.946161 -0.293825 58 1 0 5.863843 -2.175771 1.120528 59 17 0 7.257879 -2.079656 -0.784176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3768330 0.0719889 0.0642057 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.6534648185 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000019 0.000042 0.000057 Rot= 1.000000 0.000010 -0.000003 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95636971 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13537428D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002073749 0.000170983 -0.000753377 2 6 -0.001490450 0.000077285 0.000758666 3 6 0.000151357 -0.000272494 -0.000031597 4 6 0.000586290 -0.000341967 -0.000149928 5 6 0.000049577 0.000299708 -0.000027105 6 6 0.002308769 0.000293962 -0.000537353 7 1 -0.000106541 0.000007026 -0.000336051 8 1 0.000056689 0.000002777 0.000312492 9 1 -0.000014347 0.000030884 -0.000035309 10 1 0.000006596 -0.000065164 -0.000014635 11 1 -0.000036374 0.000048715 -0.000180676 12 1 -0.000190160 0.000032392 -0.000025783 13 6 0.001047649 0.000643704 0.000261470 14 1 0.000005284 0.000038153 -0.000023400 15 1 0.000128392 -0.000099267 -0.000082366 16 1 -0.000427937 -0.000300153 -0.000280148 17 6 0.001675775 0.000314240 -0.000172026 18 1 -0.000192698 -0.000108296 -0.000096112 19 1 -0.000323994 0.000023400 0.000045087 20 1 -0.000028497 0.000113137 0.000001680 21 6 0.000091021 0.000477497 -0.000513429 22 1 0.000750822 -0.000328584 -0.000249274 23 1 0.000045033 0.000484580 0.000304901 24 1 -0.000440900 -0.000645817 0.000373582 25 6 -0.000693799 0.000221228 0.000721845 26 1 -0.000163170 0.000271253 -0.000103407 27 1 -0.000032308 -0.000041225 -0.000391200 28 6 -0.000916619 -0.000336018 0.000751396 29 1 0.000074001 -0.000069428 -0.000059486 30 1 0.000005331 -0.000005430 -0.000233475 31 6 0.001380972 -0.000191531 0.000830360 32 1 -0.000000201 -0.000174049 0.000021841 33 6 -0.002305503 -0.000904062 -0.000576611 34 6 -0.000775352 -0.000452888 0.001161647 35 1 0.000391186 -0.000014426 -0.000207021 36 1 0.000139927 0.000286807 0.000150091 37 1 -0.000240764 -0.000113295 -0.000996249 38 6 -0.000269162 0.000333958 0.000219252 39 1 -0.000001919 -0.000175842 0.000045387 40 7 0.000224588 0.000381650 0.002326016 41 1 -0.000274857 -0.000737550 -0.000410349 42 1 0.000387533 0.000265365 -0.001313824 43 1 -0.000486805 0.000633334 -0.000297862 44 1 -0.001024755 -0.000024227 0.000246719 45 1 -0.000114762 -0.000117556 -0.000418293 46 6 -0.000683425 -0.000279393 -0.000387216 47 1 0.000068077 0.000094835 0.000289729 48 1 -0.000013401 0.000061415 -0.000012354 49 6 -0.000029044 -0.000250239 -0.000262939 50 6 -0.000107195 0.000157309 0.000031305 51 1 0.000054877 -0.000060803 0.000056576 52 1 -0.000020587 -0.000003142 0.000080504 53 1 0.000017912 -0.000002981 -0.000007612 54 6 -0.000571919 0.000318837 -0.000386559 55 1 0.000200362 0.000002178 0.000483244 56 6 -0.000031329 -0.000408662 -0.000440153 57 1 0.000065045 0.000216646 -0.000016150 58 1 0.000164877 0.000021434 0.000565661 59 17 -0.000142918 0.000199797 -0.000010121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326016 RMS 0.000534991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14600 NET REACTION COORDINATE UP TO THIS POINT = 13.25861 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.618617 0.214104 0.219764 2 6 0 -2.497939 0.290122 -0.589778 3 6 0 -2.448774 -1.017386 -0.150263 4 6 0 -3.112672 -2.093037 -0.943212 5 6 0 -4.576214 -2.233455 -0.471498 6 6 0 -5.247199 -0.877896 -0.576778 7 1 0 -2.873852 0.430887 -1.602705 8 1 0 -3.103683 -1.850740 -2.008661 9 1 0 -2.586637 -3.042085 -0.805643 10 1 0 -5.093569 -2.964520 -1.096910 11 1 0 -4.614752 -2.617610 0.551895 12 1 0 -5.332043 -0.572839 -1.624695 13 6 0 -4.951607 1.609907 -0.216600 14 1 0 -4.853943 1.760742 -1.292027 15 1 0 -6.009515 1.762853 0.038822 16 1 0 -4.385310 2.369904 0.321856 17 6 0 -4.538385 0.048979 1.706166 18 1 0 -3.830406 0.745824 2.158719 19 1 0 -5.530666 0.306886 2.101565 20 1 0 -4.310535 -0.964844 2.029780 21 6 0 -1.764763 -1.434861 1.106391 22 1 0 -0.762195 -1.796130 0.838374 23 1 0 -1.634234 -0.628160 1.827407 24 1 0 -2.274686 -2.275269 1.585318 25 6 0 -1.681210 1.432144 -0.055149 26 1 0 -2.236308 2.366932 -0.178465 27 1 0 -1.467714 1.320184 1.010740 28 6 0 -0.340118 1.552921 -0.831961 29 1 0 0.228631 0.629456 -0.699384 30 1 0 -0.568543 1.627129 -1.903426 31 6 0 1.648950 2.677581 0.236263 32 1 0 2.155427 3.621358 0.438239 33 6 0 0.483405 2.755117 -0.428543 34 6 0 -0.058643 4.090467 -0.865068 35 1 0 -1.045854 4.299565 -0.437840 36 1 0 0.602314 4.905529 -0.565898 37 1 0 -0.171467 4.130018 -1.955940 38 6 0 2.389488 1.471215 0.725066 39 1 0 1.837683 0.544748 0.535985 40 7 0 -8.317550 -1.710561 0.233684 41 1 0 -8.497096 -2.461163 -0.426280 42 1 0 -8.492138 -2.094585 1.155331 43 1 0 -9.035194 -1.010812 0.070737 44 1 0 -6.289506 -0.969796 -0.193413 45 1 0 2.498769 1.548131 1.813469 46 6 0 3.788483 1.359239 0.085382 47 1 0 3.675109 1.294881 -1.001026 48 1 0 4.339753 2.286671 0.289309 49 6 0 4.596088 0.185425 0.584788 50 6 0 5.031159 0.254504 2.021778 51 1 0 4.180012 0.159261 2.705571 52 1 0 5.754692 -0.515151 2.288834 53 1 0 5.493333 1.225690 2.227180 54 6 0 4.889014 -0.821120 -0.255104 55 1 0 4.557989 -0.743111 -1.288735 56 6 0 5.654281 -2.056088 0.061120 57 1 0 5.133066 -2.946168 -0.293147 58 1 0 5.865158 -2.174345 1.122128 59 17 0 7.257698 -2.079311 -0.784214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3770841 0.0720270 0.0642399 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.0770941504 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.11D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000001 0.000034 -0.000064 Rot= 1.000000 0.000020 0.000004 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95653721 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13602243D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002461972 0.000527325 -0.000429009 2 6 -0.001632234 -0.000247148 0.000713037 3 6 0.000160218 0.000151588 -0.000086490 4 6 0.000572434 -0.000449311 0.000307708 5 6 0.000306727 -0.000004689 -0.000573909 6 6 0.000255038 0.000631609 -0.000078915 7 1 0.000118045 -0.000022943 0.000075625 8 1 -0.000043224 0.000022169 -0.000283066 9 1 -0.000028784 -0.000015618 0.000017069 10 1 0.000012222 0.000068641 0.000039371 11 1 0.000044223 -0.000072360 0.000191341 12 1 0.000038396 -0.000031428 -0.000170192 13 6 0.000756290 0.000120946 -0.000294830 14 1 -0.000060370 -0.000012894 0.000107693 15 1 0.000113863 -0.000056823 -0.000054783 16 1 -0.000075512 0.000057944 0.000061828 17 6 0.000526282 0.000397931 -0.000328087 18 1 -0.000021772 0.000108183 -0.000072804 19 1 0.000522053 -0.000218743 -0.000098492 20 1 -0.000054317 -0.000011170 0.000002658 21 6 0.001152236 0.000119979 0.000169943 22 1 -0.000636505 0.000125548 0.000173805 23 1 -0.000004157 -0.000261844 -0.000178612 24 1 0.000074211 0.000243261 -0.000233378 25 6 -0.001528454 0.000354593 -0.000127485 26 1 0.000235526 -0.000343443 0.000129394 27 1 0.000025302 0.000045395 0.000107250 28 6 -0.000793846 -0.000676965 0.000498710 29 1 -0.000057885 0.000043948 -0.000004657 30 1 -0.000007226 0.000035817 0.000132810 31 6 -0.001812452 -0.000425195 -0.000658437 32 1 0.000024895 0.000129623 -0.000016596 33 6 0.000566999 -0.000114103 0.000796598 34 6 -0.000505132 -0.000508835 -0.000758839 35 1 -0.000273050 0.000026615 0.000172649 36 1 0.000024459 -0.000061844 -0.000151726 37 1 0.000122635 0.000085493 0.000704050 38 6 -0.000284952 -0.000746013 -0.000278323 39 1 0.000053128 0.000180823 -0.000079097 40 7 -0.000386313 0.000551262 -0.001229178 41 1 0.000108553 0.000457446 0.000156221 42 1 -0.000233580 -0.000049120 0.001059872 43 1 0.000383142 -0.000389745 0.000310391 44 1 0.000437511 0.000002042 -0.000103761 45 1 0.000074270 0.000144702 0.000429538 46 6 -0.000078540 -0.000357474 -0.000018774 47 1 0.000041654 -0.000020401 0.000050256 48 1 0.000001353 0.000021447 0.000017278 49 6 -0.000349028 0.000166847 -0.000012967 50 6 -0.000334375 0.000010374 -0.000036880 51 1 0.000141636 0.000086937 -0.000164626 52 1 0.000051353 -0.000003997 -0.000053292 53 1 -0.000034435 0.000013485 0.000012018 54 6 0.000159535 -0.000297572 0.000137999 55 1 -0.000125844 0.000091418 -0.000054660 56 6 0.000073556 0.000351742 0.000429010 57 1 -0.000062697 -0.000142027 -0.000020167 58 1 -0.000081547 -0.000035805 -0.000298205 59 17 -0.000133485 0.000202376 -0.000053884 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461972 RMS 0.000424661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14562 NET REACTION COORDINATE UP TO THIS POINT = 13.40422 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.607451 0.215810 0.216871 2 6 0 -2.505068 0.290515 -0.586744 3 6 0 -2.448419 -1.018145 -0.150131 4 6 0 -3.109989 -2.095033 -0.942999 5 6 0 -4.574617 -2.232931 -0.472782 6 6 0 -5.243124 -0.875595 -0.578308 7 1 0 -2.876664 0.429077 -1.601576 8 1 0 -3.099991 -1.854313 -2.009539 9 1 0 -2.585270 -3.044234 -0.802805 10 1 0 -5.092473 -2.963188 -1.098144 11 1 0 -4.613563 -2.616943 0.551327 12 1 0 -5.327634 -0.571934 -1.627588 13 6 0 -4.947056 1.611372 -0.217515 14 1 0 -4.847145 1.765950 -1.291776 15 1 0 -6.006517 1.756975 0.034301 16 1 0 -4.387600 2.373569 0.325154 17 6 0 -4.532891 0.050284 1.704053 18 1 0 -3.827896 0.749304 2.157699 19 1 0 -5.524814 0.303973 2.098018 20 1 0 -4.302869 -0.962556 2.028476 21 6 0 -1.762228 -1.433424 1.106178 22 1 0 -0.761804 -1.794617 0.837043 23 1 0 -1.631750 -0.627300 1.826916 24 1 0 -2.271328 -2.274532 1.583607 25 6 0 -1.687014 1.432499 -0.053979 26 1 0 -2.240099 2.366696 -0.177969 27 1 0 -1.474336 1.322549 1.012582 28 6 0 -0.344367 1.550736 -0.829105 29 1 0 0.223265 0.627220 -0.694807 30 1 0 -0.571692 1.623956 -1.900473 31 6 0 1.645252 2.675187 0.235603 32 1 0 2.152555 3.619400 0.435697 33 6 0 0.480820 2.753488 -0.427458 34 6 0 -0.061768 4.088376 -0.865016 35 1 0 -1.047801 4.298297 -0.433655 36 1 0 0.601819 4.903330 -0.569913 37 1 0 -0.177438 4.128080 -1.954527 38 6 0 2.387985 1.469118 0.725050 39 1 0 1.836895 0.542929 0.535634 40 7 0 -8.318315 -1.708748 0.234280 41 1 0 -8.500794 -2.459758 -0.423032 42 1 0 -8.494083 -2.087153 1.160635 43 1 0 -9.032577 -1.007629 0.072478 44 1 0 -6.283553 -0.965461 -0.194891 45 1 0 2.497472 1.548855 1.814573 46 6 0 3.787653 1.358132 0.085800 47 1 0 3.675468 1.294667 -1.000218 48 1 0 4.337978 2.286037 0.290749 49 6 0 4.595099 0.185237 0.584737 50 6 0 5.030310 0.254632 2.021209 51 1 0 4.179757 0.161842 2.704496 52 1 0 5.753749 -0.515177 2.288530 53 1 0 5.492849 1.225967 2.226111 54 6 0 4.888666 -0.821309 -0.254913 55 1 0 4.555297 -0.742329 -1.287485 56 6 0 5.654243 -2.055432 0.061411 57 1 0 5.133337 -2.946183 -0.292587 58 1 0 5.865083 -2.174195 1.121649 59 17 0 7.257447 -2.078880 -0.784397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3774149 0.0720665 0.0642766 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.7052069457 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000020 0.000056 0.000040 Rot= 1.000000 0.000015 -0.000004 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95671122 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13308825D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002196913 0.000279409 -0.000832803 2 6 -0.001892711 -0.000054307 0.000303509 3 6 0.000427274 -0.000311683 0.000284075 4 6 0.000487498 -0.000259284 -0.000112450 5 6 0.000350230 0.000341511 -0.000028416 6 6 0.001191671 0.000456680 -0.000736041 7 1 0.000017407 0.000036744 0.000100474 8 1 0.000037719 -0.000021348 0.000203622 9 1 0.000059751 -0.000043315 0.000043120 10 1 -0.000030551 -0.000077093 -0.000080245 11 1 -0.000042639 0.000065726 -0.000190511 12 1 0.000099720 -0.000086882 0.000368780 13 6 0.000753167 0.000253870 0.000064533 14 1 0.000053108 0.000003060 -0.000187738 15 1 -0.000036219 -0.000037882 0.000015563 16 1 -0.000047388 0.000007848 -0.000034055 17 6 0.001575065 0.000372281 -0.000519266 18 1 0.000081578 0.000062001 0.000093683 19 1 -0.000484669 0.000126151 0.000054601 20 1 0.000085397 -0.000174047 0.000024636 21 6 -0.000043506 0.000116933 -0.000256028 22 1 0.000416552 -0.000131859 -0.000149954 23 1 0.000012364 0.000022429 -0.000007084 24 1 -0.000042963 0.000008464 0.000096275 25 6 -0.000705756 0.000002579 0.000481054 26 1 -0.000222487 0.000370850 -0.000092126 27 1 -0.000038569 -0.000014891 -0.000036018 28 6 -0.000973971 -0.000307634 0.000634705 29 1 0.000056839 -0.000137082 0.000043635 30 1 -0.000034093 0.000003835 -0.000133737 31 6 0.000458754 -0.000339583 0.000312094 32 1 -0.000026031 -0.000107077 0.000002765 33 6 -0.001419594 -0.000642969 -0.000251726 34 6 -0.000485351 -0.000174482 0.000197153 35 1 0.000179991 0.000077909 -0.000071393 36 1 -0.000233972 -0.000212842 -0.000039163 37 1 -0.000049649 -0.000117526 0.000066592 38 6 -0.000341316 0.000138458 0.000272955 39 1 -0.000049409 -0.000153790 0.000055525 40 7 0.000273217 -0.000129726 0.001685480 41 1 -0.000137920 -0.000179927 -0.000061668 42 1 0.000298856 0.000246879 -0.001028719 43 1 -0.000578157 0.000629183 -0.000287326 44 1 -0.000184908 0.000058651 0.000151402 45 1 -0.000078000 -0.000137823 -0.000419404 46 6 -0.000451981 0.000173726 0.000186041 47 1 -0.000075844 -0.000044847 -0.000315750 48 1 -0.000015682 -0.000046709 0.000010409 49 6 -0.000060931 -0.000154524 0.000143337 50 6 0.000289501 0.000284137 -0.000141973 51 1 -0.000323901 -0.000116633 0.000244475 52 1 -0.000056860 0.000049395 -0.000009936 53 1 0.000011915 -0.000089171 -0.000048228 54 6 -0.000144748 0.000044954 0.000225913 55 1 0.000006568 -0.000100496 -0.000269940 56 6 -0.000032224 -0.000107628 -0.000155795 57 1 -0.000002344 0.000037496 0.000005277 58 1 0.000032910 0.000014015 0.000169625 59 17 -0.000109620 0.000227884 -0.000043817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196913 RMS 0.000406481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14771 NET REACTION COORDINATE UP TO THIS POINT = 13.55193 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.596250 0.217168 0.213526 2 6 0 -2.512610 0.290850 -0.583927 3 6 0 -2.447675 -1.019786 -0.149665 4 6 0 -3.107420 -2.096675 -0.942765 5 6 0 -4.572964 -2.231712 -0.474213 6 6 0 -5.238196 -0.873436 -0.580232 7 1 0 -2.880957 0.428240 -1.599629 8 1 0 -3.095590 -1.856340 -2.008858 9 1 0 -2.583385 -3.046135 -0.800328 10 1 0 -5.090619 -2.961626 -1.100696 11 1 0 -4.614323 -2.616026 0.549156 12 1 0 -5.321714 -0.570091 -1.628644 13 6 0 -4.943396 1.612686 -0.218163 14 1 0 -4.838644 1.770722 -1.291897 15 1 0 -6.005015 1.750190 0.028667 16 1 0 -4.391607 2.377280 0.328750 17 6 0 -4.526903 0.052023 1.702041 18 1 0 -3.826235 0.753556 2.158869 19 1 0 -5.522847 0.302643 2.090994 20 1 0 -4.294735 -0.960103 2.028412 21 6 0 -1.760857 -1.433744 1.105280 22 1 0 -0.760074 -1.794599 0.834030 23 1 0 -1.629019 -0.627253 1.825061 24 1 0 -2.268438 -2.274593 1.584248 25 6 0 -1.692327 1.433476 -0.052510 26 1 0 -2.245127 2.368370 -0.179609 27 1 0 -1.481108 1.325201 1.014156 28 6 0 -0.349108 1.548649 -0.826695 29 1 0 0.218083 0.624689 -0.690252 30 1 0 -0.575083 1.620565 -1.898614 31 6 0 1.643559 2.673653 0.235427 32 1 0 2.150808 3.617741 0.434458 33 6 0 0.477030 2.750942 -0.426681 34 6 0 -0.064583 4.086208 -0.864353 35 1 0 -1.049780 4.298280 -0.433459 36 1 0 0.598718 4.900091 -0.568935 37 1 0 -0.179217 4.125470 -1.953015 38 6 0 2.386095 1.468304 0.724729 39 1 0 1.835622 0.541225 0.535299 40 7 0 -8.318263 -1.706457 0.236370 41 1 0 -8.501204 -2.458168 -0.420176 42 1 0 -8.492748 -2.084875 1.160027 43 1 0 -9.033821 -1.004293 0.070831 44 1 0 -6.278104 -0.959295 -0.194651 45 1 0 2.495124 1.545864 1.813118 46 6 0 3.785632 1.357999 0.085283 47 1 0 3.672689 1.292370 -1.001717 48 1 0 4.335758 2.285992 0.289632 49 6 0 4.594320 0.185244 0.584909 50 6 0 5.029985 0.255239 2.021257 51 1 0 4.178451 0.159641 2.705399 52 1 0 5.753814 -0.514453 2.287326 53 1 0 5.492364 1.226246 2.226147 54 6 0 4.888226 -0.821591 -0.254554 55 1 0 4.555324 -0.744987 -1.288593 56 6 0 5.654129 -2.055556 0.061746 57 1 0 5.133412 -2.946514 -0.292075 58 1 0 5.865080 -2.173928 1.122167 59 17 0 7.257203 -2.078569 -0.784450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3776986 0.0721078 0.0643136 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.2625610947 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.08D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000001 -0.000004 -0.000045 Rot= 1.000000 0.000006 0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95688957 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13177969D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002553070 0.000402694 -0.000591425 2 6 -0.001742374 -0.000198970 0.000957656 3 6 0.000179316 0.000150758 -0.000136670 4 6 0.000714285 -0.000532564 0.000152297 5 6 0.000164683 0.000070218 -0.000438217 6 6 0.000994039 0.000495089 0.000095181 7 1 -0.000040676 -0.000016683 -0.000170997 8 1 0.000019983 -0.000007952 -0.000105383 9 1 -0.000057754 0.000060106 0.000001147 10 1 0.000045743 0.000090706 0.000008257 11 1 0.000018264 -0.000019922 0.000123805 12 1 -0.000064018 0.000042926 -0.000269655 13 6 0.000710150 0.000263591 -0.000314616 14 1 -0.000051743 0.000034154 0.000051113 15 1 0.000004534 -0.000012376 -0.000027856 16 1 0.000036147 -0.000000956 0.000003518 17 6 0.000854075 0.000453197 -0.000306540 18 1 0.000021490 0.000001237 0.000014501 19 1 0.000300640 -0.000097191 -0.000099004 20 1 -0.000012239 0.000022325 -0.000053688 21 6 0.000644370 0.000114553 -0.000131606 22 1 0.000041497 -0.000047550 -0.000043573 23 1 0.000037863 0.000128799 0.000050770 24 1 -0.000101229 -0.000169797 0.000060410 25 6 -0.001292427 0.000264061 0.000015327 26 1 0.000102671 -0.000122321 0.000078568 27 1 -0.000022169 0.000035570 0.000182431 28 6 -0.000823029 -0.000584255 0.000606305 29 1 -0.000091906 0.000040119 0.000000525 30 1 -0.000054237 -0.000042115 -0.000037834 31 6 -0.001137274 -0.000465364 -0.000375903 32 1 0.000010029 0.000085601 -0.000017502 33 6 -0.000149587 -0.000319220 0.000556734 34 6 -0.000503733 -0.000572681 0.000488736 35 1 -0.000175642 -0.000021067 0.000029169 36 1 0.000222270 0.000183949 0.000052267 37 1 -0.000165845 -0.000033544 -0.000552258 38 6 -0.000337731 -0.000593683 -0.000414484 39 1 0.000033325 0.000097299 -0.000038788 40 7 -0.000609099 0.001653819 -0.001163540 41 1 0.000025162 -0.000110037 -0.000162437 42 1 -0.000329112 -0.000217450 0.001193917 43 1 0.000773405 -0.000754171 0.000452306 44 1 0.000073768 0.000010429 -0.000131980 45 1 0.000063306 0.000111101 0.000420836 46 6 -0.000305555 -0.000428259 -0.000390986 47 1 0.000063044 0.000132703 0.000449660 48 1 -0.000009314 0.000032108 -0.000062905 49 6 -0.000268541 0.000021314 -0.000239313 50 6 -0.000555298 -0.000184381 0.000226556 51 1 0.000474491 0.000139194 -0.000317430 52 1 0.000032277 0.000005237 0.000060560 53 1 -0.000038445 0.000113064 0.000056710 54 6 -0.000328603 0.000007035 -0.000392300 55 1 0.000105068 0.000099241 0.000470887 56 6 0.000045269 -0.000071526 0.000059702 57 1 -0.000001884 0.000060885 0.000017496 58 1 0.000047399 -0.000022822 0.000067776 59 17 -0.000142167 0.000223776 -0.000018238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553070 RMS 0.000431223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14885 NET REACTION COORDINATE UP TO THIS POINT = 13.70078 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.584946 0.218789 0.210576 2 6 0 -2.520293 0.291330 -0.580475 3 6 0 -2.447126 -1.020854 -0.149254 4 6 0 -3.104539 -2.098696 -0.942509 5 6 0 -4.571618 -2.231107 -0.475527 6 6 0 -5.233225 -0.871555 -0.581472 7 1 0 -2.884625 0.426365 -1.598513 8 1 0 -3.091444 -1.858909 -2.008781 9 1 0 -2.581752 -3.048154 -0.798229 10 1 0 -5.089001 -2.959874 -1.103202 11 1 0 -4.614470 -2.615394 0.548048 12 1 0 -5.317099 -0.568723 -1.630963 13 6 0 -4.939945 1.614070 -0.219549 14 1 0 -4.834554 1.774747 -1.292299 15 1 0 -6.002620 1.745263 0.024678 16 1 0 -4.393837 2.380470 0.329771 17 6 0 -4.521591 0.053961 1.700353 18 1 0 -3.824226 0.756727 2.160300 19 1 0 -5.519340 0.302010 2.085256 20 1 0 -4.288146 -0.957409 2.027984 21 6 0 -1.758426 -1.433743 1.104683 22 1 0 -0.757300 -1.793465 0.830698 23 1 0 -1.626526 -0.626377 1.824095 24 1 0 -2.264502 -2.275963 1.583979 25 6 0 -1.697756 1.434177 -0.051234 26 1 0 -2.248863 2.369300 -0.180297 27 1 0 -1.487898 1.328781 1.016848 28 6 0 -0.353331 1.546605 -0.823942 29 1 0 0.212866 0.622525 -0.686039 30 1 0 -0.578372 1.617099 -1.896360 31 6 0 1.640640 2.671409 0.234941 32 1 0 2.148367 3.615911 0.432468 33 6 0 0.474057 2.749188 -0.425047 34 6 0 -0.067157 4.084372 -0.863897 35 1 0 -1.051412 4.297977 -0.430797 36 1 0 0.599063 4.898533 -0.573230 37 1 0 -0.187969 4.119280 -1.954938 38 6 0 2.384526 1.466473 0.724600 39 1 0 1.834534 0.539496 0.535332 40 7 0 -8.318891 -1.704110 0.236519 41 1 0 -8.507535 -2.458179 -0.416782 42 1 0 -8.492486 -2.077673 1.165639 43 1 0 -9.030208 -1.001462 0.076308 44 1 0 -6.272936 -0.954520 -0.197502 45 1 0 2.493867 1.546098 1.813969 46 6 0 3.784221 1.356957 0.085244 47 1 0 3.671929 1.293847 -1.000521 48 1 0 4.333764 2.285288 0.289727 49 6 0 4.593344 0.184839 0.584530 50 6 0 5.029335 0.255507 2.021072 51 1 0 4.179432 0.163228 2.704845 52 1 0 5.752781 -0.514084 2.288957 53 1 0 5.491883 1.227088 2.225201 54 6 0 4.887194 -0.821774 -0.254754 55 1 0 4.555045 -0.743742 -1.287297 56 6 0 5.654435 -2.055543 0.062028 57 1 0 5.133405 -2.946422 -0.290656 58 1 0 5.866615 -2.173070 1.122771 59 17 0 7.257055 -2.078056 -0.784625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3779906 0.0721454 0.0643483 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.7741148472 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.05D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000003 0.000075 0.000027 Rot= 1.000000 0.000030 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95706972 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12955719D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002486592 0.000433717 -0.000759593 2 6 -0.002006596 -0.000086285 0.000561998 3 6 0.000263134 -0.000335225 0.000016432 4 6 0.000532054 -0.000252128 0.000114881 5 6 0.000481941 0.000156293 -0.000233744 6 6 0.000970341 0.000766494 -0.000664325 7 1 0.000043822 -0.000000036 0.000169643 8 1 0.000022953 -0.000028090 -0.000051237 9 1 0.000054920 -0.000074946 0.000076577 10 1 -0.000022206 0.000000100 -0.000014503 11 1 0.000018715 -0.000030583 -0.000047706 12 1 0.000129452 -0.000078804 0.000213191 13 6 0.000601297 0.000025042 -0.000050232 14 1 0.000117127 0.000076790 -0.000316213 15 1 -0.000108415 -0.000058269 0.000092203 16 1 0.000200470 0.000193129 0.000065594 17 6 0.001004569 0.000516503 -0.000398867 18 1 0.000063196 0.000028194 -0.000009698 19 1 0.000184668 -0.000074894 -0.000060281 20 1 -0.000009871 -0.000061740 -0.000042812 21 6 0.000702834 0.000119939 -0.000046873 22 1 -0.000266716 0.000076420 0.000073268 23 1 0.000050336 -0.000152076 -0.000125051 24 1 0.000096394 0.000077229 -0.000070871 25 6 -0.001022378 0.000247728 0.000662197 26 1 -0.000050598 0.000027392 0.000000689 27 1 -0.000124988 -0.000000872 -0.000326167 28 6 -0.001037791 -0.000369930 0.000536055 29 1 0.000006039 -0.000091234 0.000074381 30 1 -0.000008176 -0.000017753 0.000068288 31 6 0.000043023 -0.000329788 0.000196598 32 1 -0.000020774 -0.000100326 -0.000024442 33 6 -0.001198723 -0.000566637 -0.000117507 34 6 -0.000815443 -0.000518885 -0.001073112 35 1 0.000093650 0.000058296 0.000081384 36 1 -0.000172145 -0.000143371 -0.000180948 37 1 0.000244093 0.000070147 0.001239040 38 6 -0.000324048 -0.000051293 0.000206115 39 1 -0.000038158 -0.000123490 0.000034137 40 7 0.000845795 -0.001485156 0.001932315 41 1 -0.000049066 0.000439795 0.000368177 42 1 0.000421888 0.000257839 -0.001309621 43 1 -0.001366813 0.001365606 -0.000663945 44 1 -0.000040285 0.000037487 0.000122680 45 1 -0.000051675 -0.000094916 -0.000303096 46 6 -0.000303067 0.000054070 0.000396562 47 1 -0.000074787 -0.000151828 -0.000483917 48 1 -0.000010661 0.000029786 0.000080686 49 6 -0.000197462 0.000063358 0.000243290 50 6 0.000325292 0.000320138 -0.000338389 51 1 -0.000473617 -0.000124544 0.000318007 52 1 -0.000033453 0.000051658 -0.000052965 53 1 -0.000000999 -0.000134615 -0.000103054 54 6 0.000319655 -0.000335189 0.000543214 55 1 -0.000188077 -0.000040313 -0.000535742 56 6 -0.000025765 0.000318999 0.000279972 57 1 -0.000009546 -0.000142708 -0.000050842 58 1 -0.000110449 0.000033990 -0.000236851 59 17 -0.000161503 0.000209784 -0.000074970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486592 RMS 0.000485973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14855 NET REACTION COORDINATE UP TO THIS POINT = 13.84933 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.574223 0.220633 0.207214 2 6 0 -2.528045 0.291605 -0.577418 3 6 0 -2.446422 -1.022273 -0.149311 4 6 0 -3.101918 -2.100385 -0.942386 5 6 0 -4.569869 -2.230136 -0.476837 6 6 0 -5.229035 -0.868876 -0.583325 7 1 0 -2.888460 0.425129 -1.596698 8 1 0 -3.087011 -1.862721 -2.009475 9 1 0 -2.580331 -3.050305 -0.794564 10 1 0 -5.087436 -2.958267 -1.105038 11 1 0 -4.613503 -2.614990 0.546574 12 1 0 -5.311774 -0.567505 -1.632859 13 6 0 -4.936270 1.615422 -0.220523 14 1 0 -4.827356 1.780161 -1.293083 15 1 0 -6.000161 1.739023 0.021000 16 1 0 -4.396116 2.384370 0.331840 17 6 0 -4.516221 0.055413 1.697965 18 1 0 -3.821201 0.759626 2.158765 19 1 0 -5.513792 0.299695 2.081441 20 1 0 -4.281040 -0.955344 2.025524 21 6 0 -1.756054 -1.433138 1.104053 22 1 0 -0.756319 -1.792787 0.828586 23 1 0 -1.622858 -0.625719 1.822249 24 1 0 -2.260559 -2.276099 1.583835 25 6 0 -1.703146 1.434998 -0.049552 26 1 0 -2.253590 2.370031 -0.179521 27 1 0 -1.494914 1.330167 1.017790 28 6 0 -0.358020 1.544408 -0.821375 29 1 0 0.207064 0.619709 -0.680581 30 1 0 -0.582032 1.613282 -1.894018 31 6 0 1.638700 2.669776 0.234634 32 1 0 2.146873 3.614154 0.430254 33 6 0 0.470614 2.746648 -0.424690 34 6 0 -0.070288 4.081777 -0.863655 35 1 0 -1.051946 4.297700 -0.425797 36 1 0 0.598072 4.895376 -0.575907 37 1 0 -0.191078 4.119825 -1.950697 38 6 0 2.382928 1.465429 0.724535 39 1 0 1.833546 0.537475 0.535677 40 7 0 -8.318978 -1.702359 0.238922 41 1 0 -8.508295 -2.455198 -0.413307 42 1 0 -8.491700 -2.075604 1.165015 43 1 0 -9.033045 -0.997167 0.071596 44 1 0 -6.268013 -0.949022 -0.197433 45 1 0 2.492299 1.544438 1.813363 46 6 0 3.782800 1.356667 0.085379 47 1 0 3.670671 1.291919 -1.001407 48 1 0 4.331541 2.285422 0.290490 49 6 0 4.592452 0.184944 0.584858 50 6 0 5.028852 0.255939 2.020840 51 1 0 4.178045 0.161755 2.705554 52 1 0 5.752674 -0.513484 2.287717 53 1 0 5.491414 1.227251 2.224425 54 6 0 4.887450 -0.822051 -0.254284 55 1 0 4.553226 -0.745232 -1.287758 56 6 0 5.654053 -2.055055 0.062134 57 1 0 5.133993 -2.946652 -0.291575 58 1 0 5.864945 -2.173317 1.122112 59 17 0 7.256750 -2.077858 -0.784678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3782996 0.0721846 0.0643838 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.3622008128 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.04D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000029 -0.000000 -0.000032 Rot= 1.000000 -0.000004 0.000002 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95726072 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13160707D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002541382 0.000320790 -0.000864468 2 6 -0.001996218 0.000076152 0.000809716 3 6 0.000369796 -0.000179596 0.000201846 4 6 0.000755782 -0.000626338 -0.000084735 5 6 0.000260521 0.000391918 -0.000183322 6 6 0.001180188 0.000300963 -0.000165813 7 1 -0.000036059 0.000010184 -0.000045781 8 1 0.000044392 -0.000015187 0.000215641 9 1 -0.000045537 0.000097994 -0.000007856 10 1 -0.000005458 -0.000004198 -0.000048256 11 1 -0.000046775 0.000059976 -0.000078124 12 1 -0.000012875 0.000038429 -0.000052732 13 6 0.000863550 0.000499400 -0.000434811 14 1 -0.000057579 -0.000042215 0.000129243 15 1 -0.000207693 0.000046362 0.000025871 16 1 0.000091948 -0.000028019 0.000015650 17 6 0.001783284 0.000419208 -0.000732239 18 1 0.000175542 0.000038451 0.000192575 19 1 -0.000612386 0.000208579 0.000072112 20 1 0.000116285 -0.000207217 0.000055979 21 6 0.000100862 -0.000108052 -0.000277958 22 1 0.000337699 -0.000094774 -0.000152486 23 1 0.000020271 0.000116476 0.000096963 24 1 0.000071638 0.000131123 -0.000030407 25 6 -0.001299825 -0.000036459 0.000040722 26 1 -0.000071991 0.000142153 -0.000062227 27 1 0.000058998 0.000005717 0.000372360 28 6 -0.001028307 -0.000613641 0.000687287 29 1 -0.000058664 0.000060379 -0.000017176 30 1 -0.000018172 -0.000073064 0.000002364 31 6 -0.000955120 -0.000554557 -0.000361056 32 1 -0.000015862 0.000044829 -0.000016517 33 6 -0.000259697 -0.000460856 0.000378670 34 6 -0.000237315 0.000006108 0.001339275 35 1 0.000025849 0.000038942 -0.000148736 36 1 -0.000149696 -0.000230878 0.000109759 37 1 -0.000372611 -0.000236514 -0.001170145 38 6 -0.000418541 -0.000487759 -0.000112584 39 1 0.000062754 0.000132971 -0.000000185 40 7 -0.001312882 0.002971367 -0.001090656 41 1 0.000010471 -0.000713297 -0.000552342 42 1 -0.000427400 -0.000173953 0.001152751 43 1 0.001584927 -0.001507309 0.000822551 44 1 0.000131570 0.000060714 -0.000087027 45 1 -0.000011540 0.000018103 0.000072528 46 6 -0.000383231 -0.000185028 -0.000248133 47 1 0.000005886 0.000069392 0.000224869 48 1 -0.000008835 -0.000030623 -0.000062128 49 6 -0.000055704 -0.000257597 -0.000191560 50 6 -0.000379694 -0.000023597 0.000220884 51 1 0.000289543 0.000088128 -0.000205021 52 1 0.000028927 -0.000000253 0.000020648 53 1 -0.000024174 0.000053580 0.000048448 54 6 -0.000618592 0.000406497 -0.000311279 55 1 0.000167607 -0.000004068 0.000351053 56 6 -0.000000303 -0.000356139 -0.000291556 57 1 0.000003456 0.000163173 0.000064350 58 1 0.000142319 -0.000023093 0.000367688 59 17 -0.000096708 0.000256228 -0.000004485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971367 RMS 0.000542650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14714 NET REACTION COORDINATE UP TO THIS POINT = 13.99647 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.563095 0.222177 0.204128 2 6 0 -2.535886 0.292080 -0.573990 3 6 0 -2.445552 -1.023684 -0.148700 4 6 0 -3.099141 -2.102437 -0.941859 5 6 0 -4.568411 -2.229039 -0.477900 6 6 0 -5.223950 -0.867125 -0.584599 7 1 0 -2.892760 0.423958 -1.594811 8 1 0 -3.082355 -1.864811 -2.008238 9 1 0 -2.578723 -3.052346 -0.792099 10 1 0 -5.085671 -2.956355 -1.107549 11 1 0 -4.614431 -2.614071 0.544957 12 1 0 -5.306262 -0.565853 -1.634383 13 6 0 -4.933250 1.617021 -0.221473 14 1 0 -4.822898 1.784038 -1.293158 15 1 0 -5.999120 1.733283 0.017234 16 1 0 -4.398933 2.387877 0.333639 17 6 0 -4.510346 0.057308 1.696202 18 1 0 -3.818838 0.762797 2.161418 19 1 0 -5.512640 0.300139 2.073527 20 1 0 -4.274084 -0.953125 2.025888 21 6 0 -1.754131 -1.433401 1.103248 22 1 0 -0.754082 -1.792847 0.825204 23 1 0 -1.619615 -0.625335 1.820743 24 1 0 -2.257432 -2.275723 1.583989 25 6 0 -1.708386 1.435348 -0.048131 26 1 0 -2.257863 2.371054 -0.180717 27 1 0 -1.501366 1.333094 1.020580 28 6 0 -0.362321 1.542332 -0.818705 29 1 0 0.201929 0.617517 -0.676591 30 1 0 -0.585578 1.609704 -1.891628 31 6 0 1.636111 2.667672 0.234009 32 1 0 2.144630 3.612321 0.428230 33 6 0 0.467741 2.744877 -0.423475 34 6 0 -0.072597 4.080501 -0.862925 35 1 0 -1.053825 4.298403 -0.425667 36 1 0 0.596370 4.892575 -0.576672 37 1 0 -0.198150 4.113205 -1.952929 38 6 0 2.381249 1.463873 0.724039 39 1 0 1.832618 0.536091 0.534481 40 7 0 -8.319753 -1.700000 0.238850 41 1 0 -8.512054 -2.455568 -0.412079 42 1 0 -8.491350 -2.070594 1.168639 43 1 0 -9.029647 -0.995756 0.078700 44 1 0 -6.262053 -0.943111 -0.198820 45 1 0 2.489678 1.542427 1.812731 46 6 0 3.781318 1.356019 0.085028 47 1 0 3.668964 1.291099 -1.001615 48 1 0 4.329599 2.285013 0.289864 49 6 0 4.591977 0.184611 0.584630 50 6 0 5.028326 0.256210 2.020802 51 1 0 4.178074 0.162471 2.705214 52 1 0 5.752617 -0.512913 2.287746 53 1 0 5.490520 1.227796 2.224297 54 6 0 4.886029 -0.821939 -0.254388 55 1 0 4.553124 -0.745447 -1.287568 56 6 0 5.654203 -2.055250 0.062393 57 1 0 5.133687 -2.946476 -0.290222 58 1 0 5.866374 -2.172261 1.123262 59 17 0 7.256626 -2.077377 -0.784720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785855 0.0722224 0.0644177 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.8835533940 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.01D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000017 0.000022 0.000008 Rot= 1.000000 0.000025 -0.000004 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95746928 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13375008D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002964008 0.000550562 -0.000785572 2 6 -0.002147504 -0.000230975 0.000930789 3 6 0.000180347 -0.000157700 -0.000093484 4 6 0.000774404 -0.000413686 0.000334020 5 6 0.000374381 0.000103583 -0.000464700 6 6 0.001267971 0.000865462 -0.000413896 7 1 0.000026715 -0.000023842 -0.000022871 8 1 -0.000007636 -0.000004150 -0.000215521 9 1 0.000007140 -0.000035904 0.000035912 10 1 0.000018258 0.000062259 0.000024720 11 1 0.000018538 -0.000051958 0.000126920 12 1 0.000005536 -0.000019569 -0.000014208 13 6 0.000369866 0.000179398 -0.000134126 14 1 0.000027973 0.000066819 -0.000133955 15 1 0.000215784 0.000035344 -0.000011969 16 1 0.000134944 0.000026995 0.000013401 17 6 0.000747418 0.000621636 -0.000286506 18 1 -0.000051794 -0.000065083 -0.000058380 19 1 0.000629725 -0.000165356 -0.000093021 20 1 -0.000090141 0.000087369 -0.000080685 21 6 0.000849215 0.000282085 -0.000253609 22 1 -0.000112591 0.000022485 0.000002192 23 1 0.000046582 0.000018482 -0.000010659 24 1 -0.000051377 -0.000257215 0.000082787 25 6 -0.001319615 0.000423287 0.000548290 26 1 0.000082477 -0.000125492 0.000028901 27 1 -0.000078410 0.000034477 -0.000161742 28 6 -0.001126655 -0.000414926 0.000686059 29 1 0.000025297 -0.000036146 0.000047463 30 1 -0.000003671 -0.000041466 -0.000007387 31 6 -0.000264719 -0.000390325 0.000009540 32 1 -0.000012739 -0.000042120 -0.000009170 33 6 -0.001194205 -0.000583391 0.000090739 34 6 -0.001067452 -0.001100406 -0.000903407 35 1 -0.000064759 -0.000033716 0.000122061 36 1 0.000287385 0.000370168 -0.000085159 37 1 0.000213564 0.000118488 0.000890131 38 6 -0.000382019 -0.000337239 -0.000283453 39 1 -0.000054202 -0.000118243 -0.000034965 40 7 0.000886010 -0.001388903 0.001160278 41 1 0.000002665 0.000678261 0.000500537 42 1 0.000264650 0.000035517 -0.000669768 43 1 -0.001302791 0.001257143 -0.000644474 44 1 -0.000147965 -0.000037916 0.000008148 45 1 0.000051247 0.000055378 0.000226630 46 6 -0.000347032 -0.000241438 -0.000098937 47 1 0.000024725 0.000053767 0.000155924 48 1 -0.000008934 0.000019630 -0.000040123 49 6 -0.000464369 0.000378328 0.000151014 50 6 -0.000002644 0.000016877 -0.000097806 51 1 -0.000037446 -0.000010723 0.000034887 52 1 -0.000041709 0.000058147 0.000028155 53 1 -0.000011722 0.000015082 -0.000015700 54 6 0.000281551 -0.000593799 -0.000031323 55 1 -0.000058999 0.000034382 -0.000057480 56 6 -0.000029781 0.000340760 0.000316812 57 1 -0.000025381 -0.000128582 -0.000013340 58 1 -0.000079721 -0.000001655 -0.000288827 59 17 -0.000190392 0.000239754 -0.000040084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964008 RMS 0.000494292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14704 NET REACTION COORDINATE UP TO THIS POINT = 14.14352 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.551945 0.224180 0.200759 2 6 0 -2.543923 0.292442 -0.570406 3 6 0 -2.444960 -1.024970 -0.148532 4 6 0 -3.096178 -2.104234 -0.941638 5 6 0 -4.566771 -2.228130 -0.479271 6 6 0 -5.219198 -0.864461 -0.586320 7 1 0 -2.895825 0.422145 -1.593450 8 1 0 -3.078272 -1.867805 -2.008716 9 1 0 -2.577064 -3.054349 -0.789527 10 1 0 -5.084053 -2.954537 -1.109686 11 1 0 -4.613920 -2.613220 0.543954 12 1 0 -5.302206 -0.564439 -1.636679 13 6 0 -4.929954 1.618447 -0.222791 14 1 0 -4.818750 1.788133 -1.294075 15 1 0 -5.995105 1.730428 0.014600 16 1 0 -4.399293 2.390596 0.333355 17 6 0 -4.505348 0.059317 1.694101 18 1 0 -3.815387 0.764775 2.160665 19 1 0 -5.506661 0.300406 2.069870 20 1 0 -4.269095 -0.950587 2.024871 21 6 0 -1.751657 -1.433203 1.102326 22 1 0 -0.751951 -1.791572 0.821666 23 1 0 -1.616922 -0.624786 1.819530 24 1 0 -2.253104 -2.277651 1.583303 25 6 0 -1.713934 1.436310 -0.046390 26 1 0 -2.261804 2.372097 -0.180812 27 1 0 -1.507861 1.335946 1.022589 28 6 0 -0.367058 1.540355 -0.815962 29 1 0 0.196731 0.615336 -0.671904 30 1 0 -0.588951 1.605933 -1.889381 31 6 0 1.633897 2.665726 0.233500 32 1 0 2.142686 3.610413 0.426197 33 6 0 0.464113 2.742417 -0.422540 34 6 0 -0.075650 4.077716 -0.862661 35 1 0 -1.055067 4.297527 -0.421862 36 1 0 0.596121 4.890690 -0.580488 37 1 0 -0.202537 4.111256 -1.950399 38 6 0 2.379660 1.462408 0.724026 39 1 0 1.831640 0.533849 0.534872 40 7 0 -8.319710 -1.698400 0.240734 41 1 0 -8.513843 -2.452310 -0.409125 42 1 0 -8.490662 -2.068348 1.169523 43 1 0 -9.031132 -0.991745 0.076607 44 1 0 -6.257194 -0.938611 -0.199979 45 1 0 2.488725 1.542717 1.813473 46 6 0 3.779833 1.355383 0.085124 47 1 0 3.667953 1.292130 -1.000786 48 1 0 4.327648 2.284737 0.289850 49 6 0 4.590584 0.184696 0.584654 50 6 0 5.027802 0.256597 2.020662 51 1 0 4.177843 0.162861 2.705459 52 1 0 5.752237 -0.512141 2.287886 53 1 0 5.489588 1.228597 2.223804 54 6 0 4.886391 -0.822519 -0.254310 55 1 0 4.553013 -0.745813 -1.287277 56 6 0 5.654100 -2.055002 0.062599 57 1 0 5.133916 -2.946923 -0.289844 58 1 0 5.866072 -2.172618 1.122685 59 17 0 7.256376 -2.077067 -0.784854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788917 0.0722612 0.0644533 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1900.4498928495 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.00D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000048 0.000052 -0.000023 Rot= 1.000000 0.000008 0.000002 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95769515 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14623540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002766654 0.000433291 -0.000918491 2 6 -0.002385804 0.000040424 0.000830885 3 6 0.000349496 -0.000365455 0.000106447 4 6 0.000712948 -0.000412461 -0.000030341 5 6 0.000420202 0.000360533 -0.000176473 6 6 0.001018255 0.000525580 -0.000417796 7 1 0.000029970 0.000010888 0.000092736 8 1 0.000026987 -0.000027668 0.000085823 9 1 0.000037218 -0.000062171 0.000060014 10 1 0.000003847 -0.000004327 -0.000013118 11 1 -0.000013882 0.000038512 -0.000136223 12 1 0.000104902 -0.000014772 0.000115778 13 6 0.001103634 0.000265813 -0.000471840 14 1 0.000040970 0.000030811 -0.000123371 15 1 -0.000555511 -0.000014634 0.000195719 16 1 0.000269329 0.000218442 0.000133357 17 6 0.001635278 0.000390864 -0.000675318 18 1 0.000180166 0.000098144 0.000135435 19 1 -0.000363361 0.000132847 0.000041665 20 1 0.000032725 -0.000081166 -0.000075751 21 6 0.000495323 -0.000087006 -0.000051819 22 1 -0.000031355 0.000041650 -0.000003171 23 1 0.000044478 -0.000095774 -0.000072634 24 1 0.000213358 0.000209753 -0.000129631 25 6 -0.001211346 0.000083698 0.000487639 26 1 -0.000089825 0.000054181 -0.000014035 27 1 -0.000088880 0.000026070 -0.000085285 28 6 -0.001148309 -0.000708136 0.000654449 29 1 -0.000056908 0.000008154 0.000065080 30 1 -0.000039265 -0.000035540 0.000046295 31 6 -0.000762967 -0.000589560 -0.000219955 32 1 -0.000003399 0.000014871 -0.000025394 33 6 -0.000545366 -0.000502338 0.000303402 34 6 -0.000427363 -0.000085518 0.000524590 35 1 0.000034825 0.000026298 -0.000031760 36 1 -0.000247695 -0.000324631 -0.000027293 37 1 -0.000151798 -0.000102522 -0.000410817 38 6 -0.000391476 -0.000232904 0.000221086 39 1 0.000027126 0.000046016 0.000062574 40 7 -0.000705998 0.001904681 0.000039427 41 1 -0.000051448 -0.000524717 -0.000375612 42 1 -0.000167481 -0.000081018 0.000328863 43 1 0.000780252 -0.000724566 0.000347980 44 1 0.000153059 0.000092222 -0.000023075 45 1 -0.000066112 -0.000106340 -0.000347922 46 6 -0.000364587 0.000050207 0.000279927 47 1 -0.000061404 -0.000152349 -0.000417340 48 1 -0.000025557 -0.000008739 0.000078952 49 6 0.000166681 -0.000531095 -0.000188885 50 6 -0.000162330 0.000181105 -0.000075520 51 1 -0.000042475 -0.000005332 0.000048171 52 1 0.000015914 0.000006247 -0.000016482 53 1 -0.000025441 -0.000063471 -0.000036323 54 6 -0.000422054 0.000522759 0.000352435 55 1 -0.000026641 -0.000015625 -0.000118866 56 6 0.000013078 -0.000202964 -0.000111368 57 1 0.000034533 0.000089839 0.000001408 58 1 0.000055614 0.000030910 0.000218130 59 17 -0.000130785 0.000227989 -0.000036361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766654 RMS 0.000465000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14819 NET REACTION COORDINATE UP TO THIS POINT = 14.29171 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.540448 0.226139 0.197356 2 6 0 -2.552564 0.292820 -0.566705 3 6 0 -2.444130 -1.026734 -0.148286 4 6 0 -3.093407 -2.106187 -0.941372 5 6 0 -4.565056 -2.226934 -0.480270 6 6 0 -5.214617 -0.862223 -0.587704 7 1 0 -2.899164 0.420719 -1.591665 8 1 0 -3.074263 -1.870381 -2.008347 9 1 0 -2.575396 -3.056624 -0.786626 10 1 0 -5.082460 -2.952831 -1.111281 11 1 0 -4.613852 -2.612315 0.542465 12 1 0 -5.296462 -0.562793 -1.638028 13 6 0 -4.926202 1.620308 -0.223789 14 1 0 -4.814632 1.792452 -1.294646 15 1 0 -5.993708 1.724564 0.012945 16 1 0 -4.400104 2.394731 0.334432 17 6 0 -4.499728 0.061053 1.691929 18 1 0 -3.812639 0.767526 2.161948 19 1 0 -5.503729 0.299776 2.063873 20 1 0 -4.262707 -0.948538 2.022915 21 6 0 -1.749283 -1.433114 1.101798 22 1 0 -0.750211 -1.791423 0.819444 23 1 0 -1.613354 -0.624724 1.818207 24 1 0 -2.249232 -2.277628 1.582918 25 6 0 -1.719246 1.436646 -0.044696 26 1 0 -2.266199 2.372656 -0.180315 27 1 0 -1.513958 1.337241 1.023985 28 6 0 -0.371646 1.538041 -0.813334 29 1 0 0.191629 0.612956 -0.667560 30 1 0 -0.592515 1.602410 -1.886894 31 6 0 1.631321 2.663723 0.233053 32 1 0 2.140621 3.608613 0.424051 33 6 0 0.460974 2.740409 -0.421550 34 6 0 -0.078224 4.076093 -0.862358 35 1 0 -1.056469 4.297884 -0.420230 36 1 0 0.594606 4.887638 -0.582043 37 1 0 -0.207827 4.107272 -1.950785 38 6 0 2.377937 1.461116 0.723504 39 1 0 1.830585 0.532293 0.534208 40 7 0 -8.320419 -1.696337 0.241378 41 1 0 -8.516127 -2.451854 -0.407897 42 1 0 -8.490372 -2.065492 1.171109 43 1 0 -9.029873 -0.989923 0.080240 44 1 0 -6.251573 -0.933104 -0.200955 45 1 0 2.486361 1.539550 1.811907 46 6 0 3.778449 1.354972 0.084944 47 1 0 3.666732 1.288999 -1.002308 48 1 0 4.325431 2.284608 0.290270 49 6 0 4.590651 0.184275 0.584663 50 6 0 5.027300 0.256773 2.020491 51 1 0 4.177425 0.162647 2.705628 52 1 0 5.752315 -0.511641 2.287697 53 1 0 5.488881 1.228651 2.223359 54 6 0 4.884989 -0.822109 -0.254039 55 1 0 4.551260 -0.746203 -1.287398 56 6 0 5.654067 -2.054815 0.062802 57 1 0 5.134023 -2.946535 -0.289495 58 1 0 5.866426 -2.171486 1.123430 59 17 0 7.256146 -2.076689 -0.784878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3791912 0.0723001 0.0644883 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.0096102156 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.98D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000011 -0.000021 -0.000011 Rot= 1.000000 0.000014 -0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95793106 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15254213D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003059578 0.000563679 -0.000939216 2 6 -0.002420941 -0.000208987 0.001017179 3 6 0.000423229 -0.000064410 0.000170896 4 6 0.000875131 -0.000577338 0.000135499 5 6 0.000313463 0.000297618 -0.000321306 6 6 0.001425565 0.000716346 -0.000307026 7 1 -0.000032219 0.000004074 -0.000005243 8 1 0.000052614 -0.000034605 -0.000033230 9 1 -0.000046608 0.000017350 -0.000001887 10 1 0.000047268 0.000038396 -0.000030261 11 1 0.000009656 0.000007466 0.000049660 12 1 0.000015950 -0.000000409 -0.000114577 13 6 0.000231254 0.000347129 -0.000088300 14 1 0.000035614 0.000080606 -0.000147614 15 1 0.000412749 0.000046633 -0.000029580 16 1 0.000068773 -0.000016490 -0.000021614 17 6 0.001256926 0.000705897 -0.000547936 18 1 0.000054991 -0.000037825 0.000040096 19 1 0.000139982 0.000009312 -0.000086975 20 1 0.000039468 -0.000137503 0.000017391 21 6 0.000467567 0.000004978 -0.000400791 22 1 0.000128161 0.000004578 -0.000106751 23 1 0.000028246 0.000103006 0.000029891 24 1 0.000051943 -0.000104045 0.000061501 25 6 -0.001304379 0.000032934 0.000247139 26 1 -0.000051138 0.000077467 -0.000004627 27 1 -0.000058997 0.000060601 0.000274782 28 6 -0.001147083 -0.000518907 0.000756317 29 1 -0.000065409 -0.000011417 0.000080504 30 1 -0.000065322 -0.000050623 -0.000056380 31 6 -0.000504665 -0.000422859 -0.000112085 32 1 -0.000032511 -0.000043399 -0.000025026 33 6 -0.001006721 -0.000600808 0.000168208 34 6 -0.000819555 -0.000776441 -0.000120693 35 1 -0.000034998 -0.000015807 0.000017913 36 1 0.000112719 0.000127142 -0.000024005 37 1 0.000000429 0.000008898 0.000185180 38 6 -0.000413556 -0.000576199 -0.000455100 39 1 -0.000008984 -0.000031595 -0.000058743 40 7 0.000284734 -0.000144945 0.000344756 41 1 0.000008049 0.000361642 0.000223768 42 1 0.000014193 -0.000071228 0.000014939 43 1 -0.000457952 0.000423182 -0.000233836 44 1 -0.000060481 0.000075674 0.000017564 45 1 0.000048760 0.000122534 0.000427273 46 6 -0.000348608 -0.000449627 -0.000443237 47 1 0.000047327 0.000187861 0.000543879 48 1 -0.000008730 0.000016473 -0.000107941 49 6 -0.000710344 0.000687966 0.000252384 50 6 -0.000021036 -0.000066783 0.000087203 51 1 0.000034294 0.000011340 -0.000064467 52 1 -0.000055520 0.000067715 0.000006696 53 1 0.000012318 0.000084560 0.000007981 54 6 0.000259583 -0.000781926 -0.000445490 55 1 0.000039714 0.000014794 0.000176654 56 6 -0.000078233 0.000256443 0.000132253 57 1 -0.000029612 -0.000079974 0.000011812 58 1 -0.000030478 -0.000008583 -0.000134291 59 17 -0.000186172 0.000268441 -0.000031091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059578 RMS 0.000458057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14987 NET REACTION COORDINATE UP TO THIS POINT = 14.44158 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.528934 0.228155 0.193762 2 6 0 -2.561159 0.293254 -0.562667 3 6 0 -2.443297 -1.027966 -0.147663 4 6 0 -3.090285 -2.108029 -0.941059 5 6 0 -4.563489 -2.225769 -0.481409 6 6 0 -5.209576 -0.859755 -0.589270 7 1 0 -2.902611 0.419485 -1.589641 8 1 0 -3.069834 -1.872598 -2.008035 9 1 0 -2.573815 -3.058582 -0.784690 10 1 0 -5.080494 -2.950985 -1.113587 11 1 0 -4.613639 -2.611269 0.541369 12 1 0 -5.292421 -0.561789 -1.640406 13 6 0 -4.923504 1.621932 -0.224897 14 1 0 -4.811598 1.796456 -1.295596 15 1 0 -5.989536 1.722217 0.011697 16 1 0 -4.400237 2.397406 0.333729 17 6 0 -4.494462 0.063200 1.689806 18 1 0 -3.809134 0.769229 2.162663 19 1 0 -5.499815 0.301654 2.057850 20 1 0 -4.258357 -0.946339 2.022948 21 6 0 -1.747139 -1.433313 1.100640 22 1 0 -0.747803 -1.790264 0.815296 23 1 0 -1.611027 -0.624402 1.816926 24 1 0 -2.244992 -2.279129 1.582319 25 6 0 -1.724547 1.437028 -0.042907 26 1 0 -2.270045 2.373676 -0.181171 27 1 0 -1.520724 1.340947 1.027380 28 6 0 -0.376284 1.535862 -0.810597 29 1 0 0.186471 0.610730 -0.663020 30 1 0 -0.596440 1.598624 -1.884627 31 6 0 1.629046 2.661730 0.232340 32 1 0 2.138570 3.606716 0.421966 33 6 0 0.457535 2.738108 -0.420674 34 6 0 -0.081030 4.073791 -0.861978 35 1 0 -1.058442 4.297135 -0.418632 36 1 0 0.593199 4.885274 -0.583833 37 1 0 -0.212011 4.104466 -1.949735 38 6 0 2.376489 1.459518 0.723397 39 1 0 1.829823 0.530303 0.534250 40 7 0 -8.320560 -1.694737 0.242595 41 1 0 -8.517429 -2.449423 -0.406209 42 1 0 -8.490486 -2.063257 1.172625 43 1 0 -9.030271 -0.987039 0.080318 44 1 0 -6.246316 -0.927348 -0.201440 45 1 0 2.485289 1.540499 1.812977 46 6 0 3.777015 1.354189 0.084898 47 1 0 3.665768 1.291333 -1.000796 48 1 0 4.323625 2.284282 0.289929 49 6 0 4.588642 0.184604 0.584627 50 6 0 5.026784 0.257270 2.020452 51 1 0 4.177268 0.162816 2.705829 52 1 0 5.751947 -0.510680 2.287339 53 1 0 5.487878 1.229814 2.222766 54 6 0 4.885660 -0.822931 -0.254212 55 1 0 4.551998 -0.746600 -1.287064 56 6 0 5.653959 -2.054741 0.062952 57 1 0 5.134112 -2.947130 -0.288928 58 1 0 5.866414 -2.171443 1.123236 59 17 0 7.255948 -2.076353 -0.784986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3794930 0.0723384 0.0645229 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.5683883205 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.96D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000029 0.000074 -0.000011 Rot= 1.000000 0.000011 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95818022 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16164600D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003143970 0.000601717 -0.000960774 2 6 -0.002637904 -0.000076717 0.001106524 3 6 0.000277676 -0.000489896 -0.000122696 4 6 0.000756305 -0.000284355 0.000126712 5 6 0.000472585 0.000278758 -0.000275797 6 6 0.001016178 0.000746120 -0.000422358 7 1 -0.000011077 -0.000027075 -0.000000335 8 1 0.000039552 -0.000027791 -0.000058015 9 1 0.000058663 -0.000152584 0.000091089 10 1 0.000049794 0.000059791 0.000013871 11 1 0.000002430 0.000027193 -0.000057565 12 1 0.000122563 -0.000001161 0.000138025 13 6 0.001277191 0.000267257 -0.000563453 14 1 0.000000516 0.000052167 -0.000040942 15 1 -0.000590745 -0.000010797 0.000184044 16 1 0.000228480 0.000211084 0.000121351 17 6 0.001188723 0.000499640 -0.000558935 18 1 0.000135466 0.000087220 0.000067528 19 1 0.000184101 -0.000006531 -0.000080669 20 1 -0.000004366 0.000027715 -0.000133722 21 6 0.000781573 0.000054786 -0.000002390 22 1 -0.000114054 0.000097095 0.000015809 23 1 0.000070308 -0.000108922 -0.000126328 24 1 0.000163361 0.000007810 -0.000072996 25 6 -0.001335121 0.000342884 0.000826194 26 1 -0.000024584 -0.000077908 0.000033667 27 1 -0.000159740 0.000034560 -0.000354418 28 6 -0.001227016 -0.000643661 0.000704819 29 1 -0.000052796 -0.000045871 0.000080169 30 1 -0.000045949 -0.000064146 0.000063894 31 6 -0.000677799 -0.000612875 -0.000178931 32 1 -0.000019339 -0.000022132 -0.000039077 33 6 -0.000796705 -0.000600369 0.000277718 34 6 -0.000771406 -0.000556285 0.000184275 35 1 0.000014278 -0.000014651 0.000011066 36 1 0.000004392 -0.000020264 -0.000003703 37 1 -0.000064433 -0.000038420 -0.000153811 38 6 -0.000436782 -0.000103068 0.000280256 39 1 -0.000015128 -0.000047079 0.000065993 40 7 -0.000355652 0.001060106 0.000420901 41 1 -0.000049615 -0.000171490 -0.000117841 42 1 -0.000058808 -0.000016616 -0.000049141 43 1 0.000316803 -0.000305629 0.000094623 44 1 0.000230007 0.000078877 -0.000072960 45 1 -0.000081793 -0.000138134 -0.000438479 46 6 -0.000416189 0.000241724 0.000426101 47 1 -0.000097551 -0.000205635 -0.000613086 48 1 -0.000048144 -0.000055813 0.000097071 49 6 0.000487107 -0.001008630 -0.000350076 50 6 -0.000326465 0.000267663 -0.000140514 51 1 0.000004389 0.000028822 0.000032880 52 1 0.000086790 -0.000056757 0.000001153 53 1 -0.000047338 -0.000093904 -0.000012523 54 6 -0.000669271 0.000952158 0.000581892 55 1 -0.000028949 -0.000026618 -0.000164111 56 6 0.000101792 -0.000248459 0.000040377 57 1 0.000047691 0.000106838 0.000029375 58 1 0.000024661 0.000004460 0.000091641 59 17 -0.000122629 0.000223798 -0.000043368 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143970 RMS 0.000490354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15027 NET REACTION COORDINATE UP TO THIS POINT = 14.59185 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.517503 0.230491 0.190394 2 6 0 -2.570154 0.293404 -0.558805 3 6 0 -2.442445 -1.029919 -0.147720 4 6 0 -3.087507 -2.109815 -0.940811 5 6 0 -4.561723 -2.224476 -0.482338 6 6 0 -5.205146 -0.857148 -0.590555 7 1 0 -2.905580 0.417315 -1.588344 8 1 0 -3.066020 -1.875770 -2.008334 9 1 0 -2.572537 -3.061050 -0.781242 10 1 0 -5.078598 -2.948970 -1.115277 11 1 0 -4.613272 -2.610137 0.540227 12 1 0 -5.286973 -0.559993 -1.641677 13 6 0 -4.919814 1.623786 -0.226064 14 1 0 -4.808912 1.800436 -1.296313 15 1 0 -5.987738 1.717754 0.010847 16 1 0 -4.399915 2.401271 0.333707 17 6 0 -4.489455 0.064957 1.687571 18 1 0 -3.805956 0.771135 2.163127 19 1 0 -5.495042 0.301220 2.053446 20 1 0 -4.253266 -0.944436 2.020128 21 6 0 -1.744527 -1.433153 1.100101 22 1 0 -0.745690 -1.789147 0.812584 23 1 0 -1.607528 -0.624192 1.815454 24 1 0 -2.240233 -2.280431 1.581626 25 6 0 -1.729878 1.437732 -0.041044 26 1 0 -2.274401 2.374318 -0.179918 27 1 0 -1.526872 1.342062 1.028217 28 6 0 -0.380892 1.533702 -0.807932 29 1 0 0.181342 0.608377 -0.658167 30 1 0 -0.599904 1.594918 -1.882222 31 6 0 1.626604 2.659717 0.231873 32 1 0 2.136696 3.604761 0.419665 33 6 0 0.454293 2.735907 -0.419708 34 6 0 -0.083570 4.071673 -0.861745 35 1 0 -1.059375 4.297160 -0.416455 36 1 0 0.592617 4.882861 -0.586439 37 1 0 -0.216850 4.100940 -1.949681 38 6 0 2.374732 1.458362 0.722982 39 1 0 1.828769 0.528491 0.534006 40 7 0 -8.321146 -1.693111 0.243485 41 1 0 -8.518873 -2.447609 -0.405507 42 1 0 -8.490992 -2.061973 1.173103 43 1 0 -9.029930 -0.985288 0.082453 44 1 0 -6.240435 -0.922195 -0.202378 45 1 0 2.483037 1.537654 1.811427 46 6 0 3.775617 1.353912 0.084732 47 1 0 3.664184 1.288144 -1.002569 48 1 0 4.321531 2.283942 0.290208 49 6 0 4.589571 0.183824 0.584545 50 6 0 5.026266 0.257389 2.020252 51 1 0 4.176799 0.163038 2.705535 52 1 0 5.752425 -0.510184 2.287539 53 1 0 5.486914 1.229653 2.222868 54 6 0 4.883613 -0.822158 -0.253808 55 1 0 4.550457 -0.746827 -1.287262 56 6 0 5.654082 -2.054541 0.063239 57 1 0 5.134304 -2.946496 -0.288482 58 1 0 5.866625 -2.171074 1.123575 59 17 0 7.255758 -2.076002 -0.785023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3798017 0.0723759 0.0645569 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.1349840824 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.94D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000031 -0.000030 -0.000033 Rot= 1.000000 0.000011 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95844203 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16915198D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003237934 0.000586301 -0.001121128 2 6 -0.002745817 0.000040786 0.001062810 3 6 0.000494620 -0.000192209 0.000289450 4 6 0.000985037 -0.000736075 -0.000022607 5 6 0.000349757 0.000458927 -0.000255681 6 6 0.001674293 0.000747136 -0.000372471 7 1 -0.000009084 0.000007617 0.000136163 8 1 0.000083930 -0.000048453 0.000137242 9 1 -0.000062826 0.000046315 -0.000023749 10 1 0.000034994 0.000017770 -0.000026176 11 1 0.000006682 0.000021049 -0.000019436 12 1 0.000040127 0.000020894 -0.000105625 13 6 0.000360768 0.000483869 -0.000067378 14 1 0.000065118 0.000096914 -0.000206579 15 1 0.000358246 -0.000000647 0.000010039 16 1 0.000032190 0.000033227 -0.000022260 17 6 0.001757708 0.000661362 -0.000739251 18 1 0.000132876 0.000004646 0.000097424 19 1 -0.000300687 0.000139991 -0.000047038 20 1 0.000115168 -0.000174824 0.000028563 21 6 0.000508426 -0.000209558 -0.000439779 22 1 0.000087979 0.000041749 -0.000080056 23 1 0.000015881 0.000084296 0.000031574 24 1 0.000183740 0.000076312 -0.000029882 25 6 -0.001480716 -0.000165724 0.000122331 26 1 -0.000098121 0.000107345 -0.000029856 27 1 -0.000033759 0.000054699 0.000430972 28 6 -0.001274407 -0.000673907 0.000816497 29 1 -0.000122714 0.000018231 0.000060933 30 1 -0.000067627 -0.000075525 0.000017324 31 6 -0.000682531 -0.000511160 -0.000192697 32 1 -0.000038856 -0.000008773 -0.000036779 33 6 -0.000886682 -0.000630910 0.000248001 34 6 -0.000603415 -0.000451928 -0.000076467 35 1 -0.000104676 0.000000133 0.000035987 36 1 -0.000100684 -0.000165351 -0.000043537 37 1 -0.000056459 -0.000043143 0.000111264 38 6 -0.000400565 -0.000672835 -0.000414322 39 1 0.000018301 0.000026682 -0.000041864 40 7 0.000072008 0.000537452 0.000309772 41 1 -0.000042482 -0.000028422 -0.000060931 42 1 -0.000054146 -0.000107212 0.000181672 43 1 -0.000129076 0.000150516 -0.000080386 44 1 -0.000181253 0.000111558 0.000065463 45 1 0.000030576 0.000096150 0.000384279 46 6 -0.000289437 -0.000628160 -0.000414130 47 1 0.000055755 0.000152646 0.000547795 48 1 0.000015677 0.000113685 -0.000074565 49 6 -0.001169225 0.001360629 0.000492772 50 6 0.000191820 -0.000185632 0.000052982 51 1 -0.000066957 -0.000049010 0.000006641 52 1 -0.000164363 0.000136635 0.000002077 53 1 0.000046178 0.000149618 -0.000024619 54 6 0.000744056 -0.001465963 -0.000647221 55 1 -0.000041693 0.000034978 0.000123019 56 6 -0.000226987 0.000441584 -0.000073692 57 1 -0.000064466 -0.000151033 -0.000037886 58 1 0.000018264 0.000021341 0.000042552 59 17 -0.000218396 0.000293408 -0.000017547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237934 RMS 0.000528847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15035 NET REACTION COORDINATE UP TO THIS POINT = 14.74220 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.506202 0.232509 0.186731 2 6 0 -2.579122 0.293970 -0.554626 3 6 0 -2.441414 -1.031256 -0.147103 4 6 0 -3.084404 -2.111782 -0.940524 5 6 0 -4.560255 -2.223087 -0.483346 6 6 0 -5.200249 -0.854647 -0.592011 7 1 0 -2.909063 0.416605 -1.585801 8 1 0 -3.061317 -1.877581 -2.007447 9 1 0 -2.571134 -3.063175 -0.779599 10 1 0 -5.076740 -2.947130 -1.117180 11 1 0 -4.613103 -2.608933 0.539021 12 1 0 -5.282270 -0.558579 -1.643619 13 6 0 -4.917413 1.625644 -0.226888 14 1 0 -4.806218 1.805012 -1.297245 15 1 0 -5.984454 1.714436 0.010806 16 1 0 -4.400304 2.404550 0.333383 17 6 0 -4.484187 0.066984 1.685437 18 1 0 -3.802793 0.772782 2.164983 19 1 0 -5.492829 0.303091 2.046075 20 1 0 -4.248692 -0.942613 2.019382 21 6 0 -1.742111 -1.433351 1.098946 22 1 0 -0.743113 -1.787984 0.808889 23 1 0 -1.604822 -0.623906 1.814032 24 1 0 -2.235409 -2.281433 1.580953 25 6 0 -1.734977 1.437628 -0.039340 26 1 0 -2.278133 2.374857 -0.180475 27 1 0 -1.533318 1.345348 1.031762 28 6 0 -0.385348 1.531342 -0.805204 29 1 0 0.176159 0.606061 -0.653947 30 1 0 -0.603935 1.591012 -1.879769 31 6 0 1.624315 2.657800 0.231218 32 1 0 2.134621 3.603172 0.417436 33 6 0 0.451188 2.733776 -0.418916 34 6 0 -0.086261 4.069826 -0.861589 35 1 0 -1.061857 4.296111 -0.415134 36 1 0 0.590695 4.879895 -0.587410 37 1 0 -0.221035 4.098394 -1.949074 38 6 0 2.373434 1.456818 0.722758 39 1 0 1.828146 0.526789 0.533761 40 7 0 -8.321367 -1.691596 0.244397 41 1 0 -8.520391 -2.446827 -0.403994 42 1 0 -8.491407 -2.059771 1.174672 43 1 0 -9.029739 -0.982919 0.082899 44 1 0 -6.236052 -0.915891 -0.203001 45 1 0 2.481759 1.537554 1.812034 46 6 0 3.774382 1.353163 0.084716 47 1 0 3.663503 1.289218 -1.001409 48 1 0 4.319642 2.284226 0.290134 49 6 0 4.586653 0.184681 0.584708 50 6 0 5.025838 0.257860 2.020210 51 1 0 4.176733 0.162753 2.706330 52 1 0 5.751405 -0.509316 2.287070 53 1 0 5.486252 1.231063 2.221647 54 6 0 4.885408 -0.823463 -0.254114 55 1 0 4.550215 -0.747435 -1.286817 56 6 0 5.653729 -2.054404 0.063265 57 1 0 5.134165 -2.947466 -0.287867 58 1 0 5.867088 -2.170026 1.123949 59 17 0 7.255516 -2.075715 -0.785101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3800892 0.0724127 0.0645898 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.6633790545 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.91D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000009 0.000060 0.000001 Rot= 1.000000 0.000009 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95871615 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17458151D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003586355 0.000869544 -0.001001186 2 6 -0.002876109 -0.000192879 0.001400323 3 6 0.000303020 -0.000529792 -0.000089654 4 6 0.000901677 -0.000330971 0.000292511 5 6 0.000518507 0.000359367 -0.000307489 6 6 0.001006603 0.000878623 -0.000294231 7 1 -0.000050259 -0.000048681 -0.000105414 8 1 0.000029479 -0.000021137 -0.000197254 9 1 0.000049029 -0.000158103 0.000087906 10 1 0.000036258 0.000056806 -0.000014951 11 1 0.000008027 0.000015924 0.000006325 12 1 0.000079216 0.000017214 -0.000038937 13 6 0.001087226 0.000454106 -0.000492017 14 1 -0.000060130 0.000023372 0.000107429 15 1 -0.000204805 0.000018257 0.000049137 16 1 0.000062833 0.000059852 0.000038675 17 6 0.001063796 0.000686716 -0.000588373 18 1 0.000037471 0.000008252 -0.000034969 19 1 0.000481792 -0.000102783 -0.000117146 20 1 -0.000015653 0.000042999 -0.000055919 21 6 0.000875639 0.000108411 -0.000200648 22 1 -0.000041599 0.000092985 -0.000034130 23 1 0.000047693 -0.000055015 -0.000081995 24 1 0.000115244 -0.000096090 -0.000017914 25 6 -0.001453422 0.000330039 0.000989609 26 1 -0.000048180 -0.000023065 0.000002258 27 1 -0.000166944 0.000026207 -0.000357143 28 6 -0.001401420 -0.000586146 0.000782239 29 1 -0.000006756 -0.000116891 0.000092238 30 1 -0.000039944 -0.000073345 0.000051490 31 6 -0.000574306 -0.000568881 -0.000155449 32 1 -0.000049271 -0.000089978 -0.000042419 33 6 -0.001086435 -0.000695854 0.000172642 34 6 -0.001090759 -0.000892769 0.000185769 35 1 0.000170241 -0.000023922 -0.000066723 36 1 0.000116675 0.000172242 0.000030936 37 1 -0.000043217 -0.000042735 -0.000063103 38 6 -0.000533560 -0.000180918 0.000081503 39 1 -0.000035403 -0.000085837 0.000010711 40 7 -0.000233326 0.000362590 0.000320896 41 1 0.000018910 0.000250463 0.000153391 42 1 -0.000022414 0.000042203 -0.000116647 43 1 0.000087158 -0.000098748 -0.000008759 44 1 0.000431525 0.000063416 -0.000148475 45 1 -0.000040865 -0.000057244 -0.000202880 46 6 -0.000576247 0.000337896 0.000126902 47 1 -0.000063007 -0.000080422 -0.000320540 48 1 -0.000095768 -0.000197474 0.000008687 49 6 0.001035528 -0.001867433 -0.000708091 50 6 -0.000594440 0.000507069 -0.000087380 51 1 0.000091346 0.000088740 -0.000033831 52 1 0.000234284 -0.000172962 -0.000000644 53 1 -0.000081254 -0.000186734 0.000024614 54 6 -0.001393609 0.001914818 0.000779295 55 1 0.000117512 -0.000078589 -0.000013225 56 6 0.000355580 -0.000520468 0.000392317 57 1 0.000100050 0.000202606 0.000085921 58 1 -0.000071532 -0.000016604 -0.000200280 59 17 -0.000098041 0.000201753 -0.000075908 ------------------------------------------------------------------- Cartesian Forces: Max 0.003586355 RMS 0.000575997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15027 NET REACTION COORDINATE UP TO THIS POINT = 14.89247 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.494986 0.235107 0.183399 2 6 0 -2.588008 0.293978 -0.550563 3 6 0 -2.440513 -1.033057 -0.146989 4 6 0 -3.081476 -2.113439 -0.940171 5 6 0 -4.558543 -2.221702 -0.484186 6 6 0 -5.195871 -0.851874 -0.593328 7 1 0 -2.912047 0.414150 -1.584511 8 1 0 -3.057395 -1.880847 -2.008007 9 1 0 -2.569990 -3.065621 -0.776250 10 1 0 -5.074678 -2.944939 -1.119133 11 1 0 -4.612662 -2.607706 0.538119 12 1 0 -5.277508 -0.557333 -1.645766 13 6 0 -4.914298 1.627437 -0.227965 14 1 0 -4.804785 1.808593 -1.297754 15 1 0 -5.981492 1.711932 0.010382 16 1 0 -4.399685 2.407778 0.332529 17 6 0 -4.479566 0.068892 1.683201 18 1 0 -3.799116 0.773979 2.164785 19 1 0 -5.487516 0.304030 2.041781 20 1 0 -4.244984 -0.940709 2.017850 21 6 0 -1.739541 -1.433315 1.098029 22 1 0 -0.740539 -1.785976 0.805010 23 1 0 -1.602211 -0.623685 1.812739 24 1 0 -2.230130 -2.283563 1.579751 25 6 0 -1.740165 1.438361 -0.037367 26 1 0 -2.282626 2.375834 -0.180447 27 1 0 -1.540195 1.347345 1.033176 28 6 0 -0.389899 1.529192 -0.802548 29 1 0 0.171021 0.603519 -0.648649 30 1 0 -0.607656 1.586827 -1.877412 31 6 0 1.622113 2.655839 0.230513 32 1 0 2.132755 3.600990 0.415193 33 6 0 0.447863 2.731481 -0.418099 34 6 0 -0.088765 4.067396 -0.861247 35 1 0 -1.062666 4.296259 -0.414431 36 1 0 0.589574 4.877813 -0.589066 37 1 0 -0.224422 4.094855 -1.948602 38 6 0 2.371756 1.455609 0.722520 39 1 0 1.827245 0.524816 0.533714 40 7 0 -8.321871 -1.690448 0.245335 41 1 0 -8.521325 -2.443898 -0.403597 42 1 0 -8.492948 -2.058926 1.175029 43 1 0 -9.029570 -0.981063 0.083811 44 1 0 -6.229315 -0.910826 -0.204018 45 1 0 2.479928 1.536826 1.811577 46 6 0 3.772924 1.352754 0.084533 47 1 0 3.662045 1.288743 -1.001948 48 1 0 4.317804 2.283052 0.290095 49 6 0 4.588619 0.183294 0.584310 50 6 0 5.025256 0.258063 2.020035 51 1 0 4.176208 0.163348 2.705617 52 1 0 5.752595 -0.508772 2.287249 53 1 0 5.485182 1.230557 2.222192 54 6 0 4.882026 -0.822048 -0.253612 55 1 0 4.550182 -0.747361 -1.287046 56 6 0 5.654242 -2.054305 0.063699 57 1 0 5.134798 -2.946392 -0.287643 58 1 0 5.866376 -2.170791 1.123531 59 17 0 7.255431 -2.075394 -0.785144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3804089 0.0724482 0.0646223 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.2369169029 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.90D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000042 0.000001 -0.000048 Rot= 1.000000 0.000008 0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95900092 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17919064D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003552012 0.000638051 -0.001262462 2 6 -0.003159243 0.000197156 0.001173073 3 6 0.000429992 -0.000522350 0.000166014 4 6 0.001059897 -0.000739634 -0.000067011 5 6 0.000481618 0.000572501 -0.000264054 6 6 0.002057476 0.000889194 -0.000743580 7 1 0.000053516 -0.000010176 0.000194944 8 1 0.000061121 -0.000042988 0.000201926 9 1 -0.000040208 0.000025320 0.000007731 10 1 0.000027746 0.000020798 -0.000002767 11 1 -0.000002453 0.000030122 -0.000053480 12 1 0.000077850 0.000013627 0.000154648 13 6 0.000900407 0.000595689 -0.000194428 14 1 0.000062927 0.000078284 -0.000222033 15 1 -0.000123129 -0.000053426 0.000098310 16 1 0.000052260 0.000123186 0.000036020 17 6 0.001898905 0.000558758 -0.000800747 18 1 0.000127629 0.000071552 0.000102387 19 1 -0.000320917 0.000131730 0.000011907 20 1 0.000076934 -0.000011407 -0.000075399 21 6 0.000807421 -0.000125673 -0.000308057 22 1 -0.000021816 0.000096638 -0.000002507 23 1 0.000030113 -0.000057060 -0.000064602 24 1 0.000228094 0.000084852 -0.000076297 25 6 -0.001838639 0.000138295 0.000229477 26 1 0.000042779 -0.000155821 0.000038497 27 1 -0.000013869 0.000056663 0.000260526 28 6 -0.001430657 -0.000847001 0.000970095 29 1 -0.000109951 0.000066965 0.000021392 30 1 -0.000033784 -0.000075714 0.000058186 31 6 -0.000892821 -0.000739378 -0.000281369 32 1 0.000008612 0.000090016 -0.000030205 33 6 -0.000856964 -0.000744308 0.000361965 34 6 -0.000484779 -0.000466063 -0.000026676 35 1 -0.000316702 -0.000025822 0.000152787 36 1 -0.000062435 -0.000179374 -0.000060233 37 1 -0.000079356 -0.000028173 -0.000113204 38 6 -0.000364206 -0.000520185 -0.000056873 39 1 0.000004198 0.000034730 0.000036746 40 7 -0.000161913 0.001043263 0.000547343 41 1 -0.000088735 -0.000388502 -0.000295088 42 1 -0.000049866 -0.000057629 0.000053798 43 1 0.000144424 -0.000059419 0.000039792 44 1 -0.000469254 0.000096077 0.000173233 45 1 -0.000032133 -0.000055138 -0.000066647 46 6 -0.000151883 -0.000616575 0.000180703 47 1 -0.000025434 -0.000070234 -0.000076060 48 1 0.000078040 0.000271729 0.000063563 49 6 -0.001754977 0.002274668 0.000939140 50 6 0.000391833 -0.000440773 -0.000013842 51 1 -0.000117166 -0.000083497 0.000023122 52 1 -0.000296803 0.000231996 0.000002051 53 1 0.000079435 0.000264362 -0.000036563 54 6 0.001572579 -0.002569416 -0.000798707 55 1 -0.000231839 0.000087322 -0.000132015 56 6 -0.000553060 0.000777477 -0.000515296 57 1 -0.000126731 -0.000248435 -0.000098211 58 1 0.000153388 0.000035741 0.000417204 59 17 -0.000249488 0.000337410 0.000021832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552012 RMS 0.000656191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15010 NET REACTION COORDINATE UP TO THIS POINT = 15.04258 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.484326 0.237244 0.179981 2 6 0 -2.597114 0.294330 -0.546572 3 6 0 -2.439457 -1.034776 -0.146705 4 6 0 -3.078542 -2.115417 -0.939884 5 6 0 -4.557051 -2.220087 -0.485086 6 6 0 -5.191081 -0.849249 -0.594710 7 1 0 -2.914594 0.412652 -1.582489 8 1 0 -3.052890 -1.883304 -2.007297 9 1 0 -2.569078 -3.068082 -0.773532 10 1 0 -5.072748 -2.942819 -1.120890 11 1 0 -4.612559 -2.606182 0.536922 12 1 0 -5.272054 -0.555004 -1.646676 13 6 0 -4.911770 1.629431 -0.228691 14 1 0 -4.802390 1.813177 -1.298732 15 1 0 -5.979749 1.707759 0.010569 16 1 0 -4.400153 2.411688 0.332559 17 6 0 -4.474614 0.070688 1.681111 18 1 0 -3.795903 0.775655 2.165924 19 1 0 -5.484192 0.304568 2.036422 20 1 0 -4.240052 -0.938962 2.015130 21 6 0 -1.736786 -1.433379 1.097052 22 1 0 -0.737709 -1.784170 0.801460 23 1 0 -1.598763 -0.623841 1.811061 24 1 0 -2.224261 -2.285256 1.578773 25 6 0 -1.745273 1.438499 -0.035781 26 1 0 -2.286168 2.375827 -0.179457 27 1 0 -1.546125 1.349875 1.035794 28 6 0 -0.394235 1.526945 -0.799714 29 1 0 0.165876 0.601277 -0.644072 30 1 0 -0.611160 1.582756 -1.874816 31 6 0 1.619830 2.653942 0.230073 32 1 0 2.130899 3.599749 0.412542 33 6 0 0.444977 2.729370 -0.417201 34 6 0 -0.091230 4.065649 -0.861253 35 1 0 -1.065127 4.294568 -0.411617 36 1 0 0.588940 4.874972 -0.591730 37 1 0 -0.230425 4.091430 -1.949034 38 6 0 2.370469 1.454408 0.722196 39 1 0 1.826415 0.523339 0.533703 40 7 0 -8.322215 -1.688975 0.246062 41 1 0 -8.522309 -2.443452 -0.403111 42 1 0 -8.493977 -2.057579 1.175594 43 1 0 -9.028881 -0.979224 0.085093 44 1 0 -6.225773 -0.904477 -0.204137 45 1 0 2.478253 1.534296 1.810708 46 6 0 3.771858 1.352374 0.084563 47 1 0 3.660738 1.286156 -1.002730 48 1 0 4.315744 2.284329 0.290262 49 6 0 4.585079 0.184780 0.584829 50 6 0 5.024965 0.258383 2.019985 51 1 0 4.175943 0.163094 2.706051 52 1 0 5.751097 -0.508000 2.286950 53 1 0 5.484369 1.232279 2.221219 54 6 0 4.885157 -0.823981 -0.253992 55 1 0 4.548502 -0.748500 -1.286837 56 6 0 5.653447 -2.054068 0.063522 57 1 0 5.134163 -2.947665 -0.286943 58 1 0 5.867861 -2.168817 1.124707 59 17 0 7.255136 -2.075136 -0.785212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3806831 0.0724834 0.0646536 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.7412739245 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.87D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000009 0.000004 -0.000012 Rot= 1.000000 0.000011 -0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95929597 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18031388D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003921986 0.001031009 -0.001187027 2 6 -0.003155494 -0.000060115 0.001550396 3 6 0.000426847 -0.000498098 0.000136901 4 6 0.001157275 -0.000663805 0.000278770 5 6 0.000539129 0.000540925 -0.000341708 6 6 0.000993198 0.001032197 -0.000041666 7 1 -0.000049901 -0.000002938 -0.000043473 8 1 0.000029841 -0.000019916 -0.000096391 9 1 -0.000010308 -0.000027473 0.000004262 10 1 0.000001025 0.000019798 -0.000020428 11 1 0.000004922 -0.000004555 0.000036503 12 1 -0.000007482 0.000032513 -0.000268665 13 6 0.000626978 0.000701893 -0.000333981 14 1 -0.000048090 0.000001419 0.000156184 15 1 0.000311526 0.000018972 -0.000070678 16 1 -0.000084639 -0.000071158 -0.000029497 17 6 0.001762657 0.000809289 -0.000894976 18 1 0.000030814 -0.000028799 0.000011613 19 1 -0.000083102 0.000046613 -0.000020557 20 1 0.000086897 -0.000129625 0.000090336 21 6 0.000948889 -0.000227451 -0.000567231 22 1 -0.000015868 0.000080807 -0.000039738 23 1 0.000001091 0.000140454 0.000106946 24 1 0.000171073 0.000023624 -0.000040327 25 6 -0.001568153 -0.000144842 0.000892512 26 1 -0.000206318 0.000242897 -0.000117293 27 1 -0.000098129 -0.000002862 -0.000121475 28 6 -0.001568641 -0.000755086 0.000959072 29 1 -0.000014364 -0.000051487 0.000065097 30 1 -0.000025474 -0.000047705 0.000015333 31 6 -0.000625249 -0.000474585 -0.000198115 32 1 -0.000080423 -0.000154107 -0.000035089 33 6 -0.001164380 -0.000744195 0.000145470 34 6 -0.001329592 -0.000924583 -0.000158426 35 1 0.000401266 0.000017253 -0.000158083 36 1 -0.000066191 0.000036911 -0.000024704 37 1 0.000039424 -0.000016311 0.000422053 38 6 -0.000638131 -0.000540886 -0.000363322 39 1 0.000012062 -0.000017447 -0.000088150 40 7 0.000030944 -0.000021290 0.000174480 41 1 0.000033149 0.000378650 0.000225132 42 1 -0.000003856 -0.000044737 0.000086953 43 1 -0.000208995 0.000230987 -0.000142447 44 1 0.000584796 0.000036449 -0.000272016 45 1 0.000042755 0.000124305 0.000357476 46 6 -0.000785373 0.000122661 -0.000656924 47 1 0.000074352 0.000182717 0.000521751 48 1 -0.000122456 -0.000295273 -0.000143373 49 6 0.001413633 -0.002519679 -0.001139427 50 6 -0.000678497 0.000770089 -0.000075011 51 1 0.000065835 0.000054108 0.000046836 52 1 0.000289179 -0.000237974 0.000009448 53 1 -0.000085601 -0.000281674 0.000003307 54 6 -0.002093986 0.002818631 0.000797268 55 1 0.000290135 -0.000104594 0.000302873 56 6 0.000688295 -0.000792801 0.000861461 57 1 0.000131683 0.000249219 0.000126823 58 1 -0.000202866 -0.000020767 -0.000585706 59 17 -0.000090095 0.000182428 -0.000109355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921986 RMS 0.000693802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14964 NET REACTION COORDINATE UP TO THIS POINT = 15.19222 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.473296 0.239789 0.176518 2 6 0 -2.605860 0.294661 -0.542333 3 6 0 -2.438412 -1.036320 -0.146308 4 6 0 -3.075473 -2.117221 -0.939478 5 6 0 -4.555481 -2.218553 -0.485970 6 6 0 -5.187048 -0.846405 -0.595985 7 1 0 -2.917874 0.411360 -1.580330 8 1 0 -3.048705 -1.885632 -2.007046 9 1 0 -2.567793 -3.070358 -0.771415 10 1 0 -5.070897 -2.940659 -1.122747 11 1 0 -4.612345 -2.604804 0.535983 12 1 0 -5.267716 -0.553716 -1.649136 13 6 0 -4.909526 1.631339 -0.229530 14 1 0 -4.801049 1.817322 -1.299054 15 1 0 -5.976653 1.705041 0.010586 16 1 0 -4.400596 2.414901 0.332193 17 6 0 -4.469797 0.072758 1.678935 18 1 0 -3.792893 0.776828 2.167782 19 1 0 -5.481963 0.306663 2.029241 20 1 0 -4.236097 -0.937112 2.014763 21 6 0 -1.733942 -1.433492 1.095822 22 1 0 -0.734497 -1.781794 0.797575 23 1 0 -1.596869 -0.623202 1.810208 24 1 0 -2.218179 -2.287237 1.577329 25 6 0 -1.750167 1.438558 -0.033844 26 1 0 -2.290975 2.376602 -0.180618 27 1 0 -1.552995 1.352086 1.037983 28 6 0 -0.398562 1.524659 -0.797042 29 1 0 0.160824 0.598840 -0.639385 30 1 0 -0.615035 1.578409 -1.872451 31 6 0 1.617693 2.652067 0.229216 32 1 0 2.128911 3.597533 0.410342 33 6 0 0.441886 2.727193 -0.416592 34 6 0 -0.093944 4.063265 -0.861081 35 1 0 -1.065841 4.294744 -0.411132 36 1 0 0.586843 4.872441 -0.592581 37 1 0 -0.232792 4.089481 -1.947268 38 6 0 2.368976 1.452862 0.722014 39 1 0 1.825834 0.521450 0.533109 40 7 0 -8.322509 -1.688111 0.246901 41 1 0 -8.523710 -2.441744 -0.401725 42 1 0 -8.495480 -2.055805 1.176909 43 1 0 -9.028444 -0.976738 0.084038 44 1 0 -6.219555 -0.899248 -0.206351 45 1 0 2.476812 1.535175 1.811627 46 6 0 3.770414 1.351562 0.084308 47 1 0 3.660093 1.288379 -1.001339 48 1 0 4.314051 2.282756 0.289806 49 6 0 4.586972 0.183163 0.584206 50 6 0 5.024293 0.258761 2.019839 51 1 0 4.175673 0.163310 2.706370 52 1 0 5.751917 -0.507495 2.287117 53 1 0 5.483815 1.231706 2.220887 54 6 0 4.881330 -0.822285 -0.253538 55 1 0 4.548999 -0.747893 -1.286502 56 6 0 5.654321 -2.054056 0.064147 57 1 0 5.134983 -2.946734 -0.286257 58 1 0 5.866900 -2.169748 1.123823 59 17 0 7.255086 -2.074845 -0.785260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3810067 0.0725173 0.0646848 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.2881539661 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.85D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000026 0.000054 -0.000024 Rot= 1.000000 0.000003 0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95961210 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18164852D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004047410 0.001014782 -0.001234547 2 6 -0.003503008 -0.000113817 0.001512041 3 6 0.000415075 -0.000724586 0.000025891 4 6 0.001133742 -0.000557343 0.000176071 5 6 0.000536147 0.000640048 -0.000294063 6 6 0.002251449 0.001067187 -0.000863870 7 1 0.000046656 -0.000037251 -0.000008481 8 1 0.000017356 -0.000014730 -0.000046565 9 1 0.000012012 -0.000076763 0.000058919 10 1 0.000023223 0.000021843 -0.000002280 11 1 0.000006024 0.000015043 -0.000022943 12 1 0.000071954 0.000000195 0.000117036 13 6 0.001106826 0.000720893 -0.000223435 14 1 -0.000015502 0.000021038 -0.000042473 15 1 -0.000171475 -0.000017929 0.000018211 16 1 -0.000046099 0.000002580 -0.000005055 17 6 0.001235118 0.000755855 -0.000675947 18 1 -0.000039924 0.000050447 -0.000087919 19 1 0.000545338 -0.000148069 -0.000043838 20 1 -0.000059040 0.000117738 -0.000091717 21 6 0.001120787 0.000200862 -0.000232416 22 1 -0.000059562 0.000140931 0.000005317 23 1 0.000013718 -0.000253786 -0.000210201 24 1 0.000147955 -0.000037032 -0.000040933 25 6 -0.002069154 0.000516466 0.000534696 26 1 0.000188227 -0.000310077 0.000081896 27 1 -0.000021524 0.000058570 0.000053716 28 6 -0.001685168 -0.000852737 0.001009107 29 1 0.000028983 -0.000049436 0.000057675 30 1 -0.000006345 -0.000032504 0.000067400 31 6 -0.000796178 -0.000880550 -0.000268478 32 1 0.000045542 0.000102105 -0.000003989 33 6 -0.001169703 -0.000898506 0.000250370 34 6 -0.000572535 -0.000684956 0.000491550 35 1 -0.000278055 -0.000016087 0.000111628 36 1 0.000042348 -0.000014510 0.000009822 37 1 -0.000165895 -0.000089410 -0.000602719 38 6 -0.000407733 -0.000263032 0.000233115 39 1 -0.000053814 -0.000058482 0.000073227 40 7 -0.000443292 0.000933012 0.000543389 41 1 -0.000046426 -0.000195326 -0.000146283 42 1 -0.000027664 0.000095163 -0.000198734 43 1 0.000358556 -0.000303395 0.000137203 44 1 -0.000438752 0.000038751 0.000229443 45 1 -0.000067795 -0.000143010 -0.000441301 46 6 -0.000154535 -0.000300942 0.000705418 47 1 -0.000112893 -0.000203670 -0.000680975 48 1 0.000060973 0.000185601 0.000130442 49 6 -0.001550918 0.002008549 0.000974210 50 6 0.000135667 -0.000395901 0.000018337 51 1 0.000015874 0.000012674 -0.000131223 52 1 -0.000168688 0.000155934 -0.000007263 53 1 0.000049573 0.000231742 0.000018781 54 6 0.001525389 -0.002458245 -0.000489975 55 1 -0.000261447 0.000061757 -0.000354413 56 6 -0.000633957 0.000775531 -0.000624485 57 1 -0.000082867 -0.000177816 -0.000094412 58 1 0.000172874 0.000033430 0.000518318 59 17 -0.000244851 0.000331171 0.000007705 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047410 RMS 0.000700151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14916 NET REACTION COORDINATE UP TO THIS POINT = 15.34137 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.462585 0.242497 0.173244 2 6 0 -2.615097 0.294565 -0.538185 3 6 0 -2.437414 -1.038387 -0.146142 4 6 0 -3.072455 -2.118961 -0.939144 5 6 0 -4.553870 -2.216844 -0.486691 6 6 0 -5.181935 -0.843491 -0.597484 7 1 0 -2.919937 0.408824 -1.578949 8 1 0 -3.044725 -1.888294 -2.007084 9 1 0 -2.566851 -3.072807 -0.768528 10 1 0 -5.068948 -2.938396 -1.124355 11 1 0 -4.611951 -2.603276 0.535069 12 1 0 -5.263001 -0.551997 -1.650970 13 6 0 -4.906764 1.633338 -0.230258 14 1 0 -4.799271 1.820977 -1.299780 15 1 0 -5.974122 1.702827 0.010207 16 1 0 -4.400333 2.418218 0.331582 17 6 0 -4.465441 0.074533 1.676654 18 1 0 -3.789398 0.778406 2.166813 19 1 0 -5.475595 0.306493 2.026874 20 1 0 -4.232032 -0.935292 2.012197 21 6 0 -1.731176 -1.433427 1.094833 22 1 0 -0.731550 -1.779109 0.793857 23 1 0 -1.594012 -0.623873 1.808759 24 1 0 -2.211896 -2.289627 1.575764 25 6 0 -1.755505 1.439119 -0.032119 26 1 0 -2.294346 2.376932 -0.180206 27 1 0 -1.558984 1.354883 1.040226 28 6 0 -0.403126 1.522407 -0.794230 29 1 0 0.156217 0.596524 -0.634431 30 1 0 -0.618335 1.574495 -1.869773 31 6 0 1.615552 2.650117 0.228667 32 1 0 2.127117 3.596069 0.407877 33 6 0 0.438632 2.724836 -0.415651 34 6 0 -0.096276 4.061246 -0.860829 35 1 0 -1.068129 4.293627 -0.409890 36 1 0 0.585773 4.869946 -0.594517 37 1 0 -0.238384 4.084468 -1.948553 38 6 0 2.367555 1.451919 0.721712 39 1 0 1.824835 0.519823 0.533418 40 7 0 -8.322997 -1.686943 0.247666 41 1 0 -8.524375 -2.440037 -0.401938 42 1 0 -8.497518 -2.055233 1.176630 43 1 0 -9.027423 -0.975250 0.085708 44 1 0 -6.214755 -0.893969 -0.205908 45 1 0 2.475188 1.532917 1.810300 46 6 0 3.769284 1.351403 0.084371 47 1 0 3.658486 1.285561 -1.002920 48 1 0 4.312142 2.283443 0.290082 49 6 0 4.584569 0.184212 0.584646 50 6 0 5.024019 0.258959 2.019756 51 1 0 4.175440 0.163853 2.705852 52 1 0 5.751394 -0.506838 2.286806 53 1 0 5.482863 1.232885 2.220693 54 6 0 4.883527 -0.823765 -0.253686 55 1 0 4.547936 -0.749276 -1.286842 56 6 0 5.653572 -2.053774 0.063972 57 1 0 5.134656 -2.947367 -0.286172 58 1 0 5.867687 -2.168344 1.124794 59 17 0 7.254838 -2.074609 -0.785333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3812944 0.0725522 0.0647161 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.8316834346 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.83D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000038 -0.000017 -0.000049 Rot= 1.000000 0.000013 -0.000001 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95994974 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.18055513D+03 **** Warning!!: The smallest alpha delta epsilon is 0.98270112D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003994504 0.000940698 -0.001458468 2 6 -0.003630607 0.000090473 0.001538658 3 6 0.000584964 -0.000532474 0.000254384 4 6 0.001288198 -0.000832943 0.000029799 5 6 0.000630819 0.000694504 -0.000326958 6 6 0.001314989 0.001152110 -0.000449482 7 1 0.000043752 0.000006738 0.000129506 8 1 0.000021825 -0.000029619 0.000098056 9 1 -0.000014699 -0.000032120 0.000007900 10 1 0.000028523 0.000031363 -0.000008090 11 1 0.000001426 0.000033487 -0.000007568 12 1 0.000061569 0.000001152 0.000114167 13 6 0.000849893 0.000786172 -0.000384803 14 1 0.000020138 0.000038444 0.000019017 15 1 -0.000034599 -0.000067906 0.000033207 16 1 -0.000014791 0.000094443 0.000052156 17 6 0.002592319 0.000646288 -0.000990886 18 1 0.000071365 0.000008954 0.000070532 19 1 -0.000774062 0.000229695 0.000076079 20 1 0.000132830 -0.000044744 0.000000046 21 6 0.001095636 -0.000322443 -0.000628141 22 1 0.000007287 0.000097105 -0.000033425 23 1 -0.000009611 0.000164362 0.000101513 24 1 0.000178664 0.000022618 -0.000041313 25 6 -0.001740733 -0.000204696 0.000723008 26 1 -0.000159671 0.000130507 -0.000050639 27 1 -0.000081843 0.000023437 -0.000046090 28 6 -0.001603710 -0.001018628 0.001201193 29 1 -0.000108156 0.000077387 0.000031954 30 1 -0.000052882 -0.000042262 -0.000071018 31 6 -0.001001797 -0.000620237 -0.000345207 32 1 -0.000038003 -0.000053519 -0.000033496 33 6 -0.000993125 -0.000784407 0.000378115 34 6 -0.001261365 -0.001014337 -0.000528001 35 1 0.000081261 -0.000008507 0.000019176 36 1 0.000019559 0.000032949 -0.000088917 37 1 0.000104960 0.000059488 0.000562613 38 6 -0.000584740 -0.000670958 -0.000331215 39 1 0.000048898 0.000060749 -0.000037886 40 7 0.000092951 0.000294087 0.000271013 41 1 -0.000026013 0.000028712 -0.000024112 42 1 -0.000009389 -0.000095287 0.000205663 43 1 -0.000203288 0.000295662 -0.000120462 44 1 0.000265038 0.000095852 -0.000144634 45 1 0.000015452 0.000077289 0.000281077 46 6 -0.000684924 -0.000224949 -0.000588109 47 1 0.000068313 0.000122673 0.000487453 48 1 -0.000024103 -0.000051255 -0.000064676 49 6 0.000547051 -0.001290627 -0.000669159 50 6 -0.000230763 0.000442176 -0.000136047 51 1 -0.000097237 -0.000035422 0.000150159 52 1 0.000052373 -0.000065029 0.000001412 53 1 -0.000018348 -0.000111743 -0.000018074 54 6 -0.001216318 0.001494116 0.000282786 55 1 0.000167917 -0.000027467 0.000288487 56 6 0.000427523 -0.000399456 0.000533968 57 1 0.000037685 0.000091786 0.000063511 58 1 -0.000093087 -0.000020121 -0.000313002 59 17 -0.000139816 0.000235678 -0.000066738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994504 RMS 0.000669149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14949 NET REACTION COORDINATE UP TO THIS POINT = 15.49087 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.451440 0.245005 0.169546 2 6 0 -2.624493 0.295108 -0.533701 3 6 0 -2.436242 -1.040119 -0.145702 4 6 0 -3.069224 -2.121036 -0.938923 5 6 0 -4.552124 -2.215036 -0.487585 6 6 0 -5.177892 -0.840569 -0.598750 7 1 0 -2.922068 0.407667 -1.576771 8 1 0 -3.041132 -1.890080 -2.006443 9 1 0 -2.565474 -3.075364 -0.766687 10 1 0 -5.067029 -2.936208 -1.125844 11 1 0 -4.611697 -2.601416 0.534103 12 1 0 -5.258658 -0.549715 -1.651924 13 6 0 -4.904578 1.635553 -0.231073 14 1 0 -4.797434 1.825268 -1.300285 15 1 0 -5.972686 1.698794 0.010051 16 1 0 -4.401468 2.422179 0.332083 17 6 0 -4.460131 0.076728 1.674545 18 1 0 -3.786662 0.780160 2.169112 19 1 0 -5.474779 0.308117 2.019215 20 1 0 -4.227302 -0.933196 2.011069 21 6 0 -1.728164 -1.433609 1.093639 22 1 0 -0.727974 -1.776375 0.790544 23 1 0 -1.592683 -0.623504 1.808238 24 1 0 -2.205559 -2.292127 1.573823 25 6 0 -1.760443 1.438917 -0.030246 26 1 0 -2.298479 2.377041 -0.179988 27 1 0 -1.564541 1.356372 1.042076 28 6 0 -0.407559 1.520023 -0.791441 29 1 0 0.151399 0.594447 -0.630651 30 1 0 -0.621760 1.570509 -1.867583 31 6 0 1.613083 2.648125 0.227928 32 1 0 2.125014 3.594142 0.405525 33 6 0 0.435585 2.722653 -0.414877 34 6 0 -0.099056 4.058904 -0.860923 35 1 0 -1.069632 4.292829 -0.408394 36 1 0 0.584289 4.867528 -0.596347 37 1 0 -0.240621 4.083253 -1.946840 38 6 0 2.366145 1.450347 0.721466 39 1 0 1.824140 0.518106 0.533130 40 7 0 -8.323195 -1.685979 0.248386 41 1 0 -8.525351 -2.439542 -0.400659 42 1 0 -8.498757 -2.053270 1.178040 43 1 0 -9.026652 -0.972833 0.084621 44 1 0 -6.209815 -0.888711 -0.207400 45 1 0 2.473860 1.532650 1.810634 46 6 0 3.767986 1.350621 0.084144 47 1 0 3.657872 1.286337 -1.002131 48 1 0 4.310394 2.282906 0.289899 49 6 0 4.584766 0.183494 0.584332 50 6 0 5.023493 0.259374 2.019622 51 1 0 4.174972 0.163656 2.706428 52 1 0 5.751184 -0.506297 2.286852 53 1 0 5.482409 1.232979 2.220181 54 6 0 4.881631 -0.823076 -0.253522 55 1 0 4.547838 -0.748796 -1.286341 56 6 0 5.654023 -2.053722 0.064409 57 1 0 5.135009 -2.947143 -0.285318 58 1 0 5.867703 -2.168499 1.124555 59 17 0 7.254700 -2.074308 -0.785372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3816126 0.0725871 0.0647479 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.3621527032 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.80D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000021 0.000048 -0.000010 Rot= 1.000000 0.000003 0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96030335 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17943419D+03 **** Warning!!: The smallest alpha delta epsilon is 0.97032850D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004221807 0.001278023 -0.001229817 2 6 -0.003775735 -0.000375048 0.001618177 3 6 0.000556352 -0.000611457 0.000009676 4 6 0.001296924 -0.000526129 0.000259208 5 6 0.000536292 0.000702910 -0.000273705 6 6 0.001882080 0.001136276 -0.000294629 7 1 0.000018934 -0.000034485 0.000020371 8 1 0.000075566 -0.000035427 -0.000122305 9 1 -0.000003044 -0.000090550 0.000024309 10 1 0.000054864 0.000034552 -0.000022198 11 1 0.000021595 0.000036771 -0.000013865 12 1 0.000055693 0.000039113 -0.000270265 13 6 0.000559980 0.000774538 -0.000053434 14 1 -0.000000308 0.000094869 -0.000010117 15 1 0.000400475 -0.000033721 -0.000111795 16 1 -0.000148497 -0.000081803 -0.000093889 17 6 0.001034348 0.000909199 -0.000793868 18 1 -0.000024200 0.000068466 -0.000061581 19 1 0.000782030 -0.000172889 -0.000154597 20 1 0.000017808 0.000042929 -0.000032450 21 6 0.001135920 0.000030988 -0.000283972 22 1 0.000004242 0.000150317 -0.000035485 23 1 0.000006243 -0.000203473 -0.000200861 24 1 0.000194771 0.000010738 -0.000047692 25 6 -0.001811195 0.000044421 0.000654279 26 1 -0.000061636 0.000061102 0.000020653 27 1 -0.000092180 0.000059134 0.000153905 28 6 -0.001746256 -0.000842100 0.000893148 29 1 0.000006482 -0.000139249 0.000140644 30 1 -0.000071142 -0.000021859 0.000101095 31 6 -0.000662482 -0.000762801 -0.000198852 32 1 -0.000022289 -0.000035196 -0.000029076 33 6 -0.001359476 -0.000943902 0.000201510 34 6 -0.000754488 -0.000647136 0.000614691 35 1 -0.000019688 -0.000006592 -0.000035591 36 1 -0.000087919 -0.000139538 0.000027897 37 1 -0.000214540 -0.000125635 -0.000574869 38 6 -0.000529502 -0.000353759 -0.000012841 39 1 -0.000025020 -0.000076517 0.000014925 40 7 -0.000293334 0.000425495 0.000373369 41 1 -0.000012782 0.000113229 0.000069264 42 1 -0.000007752 0.000101535 -0.000171271 43 1 0.000161298 -0.000126545 0.000053720 44 1 0.000038710 0.000097876 0.000054483 45 1 -0.000047375 -0.000046449 -0.000148849 46 6 -0.000394718 -0.000094148 0.000219038 47 1 -0.000054945 -0.000076512 -0.000256905 48 1 -0.000035917 -0.000034867 0.000034294 49 6 -0.000561570 0.000511767 0.000292154 50 6 -0.000239153 -0.000022338 0.000012551 51 1 0.000090259 0.000040981 -0.000110809 52 1 0.000004301 0.000000964 0.000002611 53 1 0.000004413 0.000078908 0.000009827 54 6 0.000392618 -0.000748041 0.000032914 55 1 -0.000114868 0.000001970 -0.000216333 56 6 -0.000208078 0.000288621 -0.000137035 57 1 -0.000017952 -0.000045280 -0.000024715 58 1 0.000041529 0.000024028 0.000151587 59 17 -0.000197493 0.000293728 -0.000036627 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221807 RMS 0.000626714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15026 NET REACTION COORDINATE UP TO THIS POINT = 15.64112 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.440432 0.248220 0.166124 2 6 0 -2.634082 0.294810 -0.529277 3 6 0 -2.435021 -1.042249 -0.145492 4 6 0 -3.065870 -2.122635 -0.938642 5 6 0 -4.550414 -2.213082 -0.488202 6 6 0 -5.172932 -0.837354 -0.599997 7 1 0 -2.923862 0.405428 -1.575025 8 1 0 -3.037161 -1.892296 -2.006611 9 1 0 -2.564519 -3.077694 -0.764749 10 1 0 -5.064911 -2.933880 -1.127306 11 1 0 -4.611009 -2.599703 0.533290 12 1 0 -5.254757 -0.548791 -1.654756 13 6 0 -4.902313 1.637628 -0.231770 14 1 0 -4.795878 1.829251 -1.300945 15 1 0 -5.968906 1.697550 0.009868 16 1 0 -4.401404 2.425111 0.331205 17 6 0 -4.455814 0.078702 1.672001 18 1 0 -3.783385 0.781864 2.168368 19 1 0 -5.468426 0.308364 2.016533 20 1 0 -4.223258 -0.931314 2.008767 21 6 0 -1.725303 -1.433709 1.092514 22 1 0 -0.724871 -1.773713 0.787089 23 1 0 -1.590142 -0.623918 1.806595 24 1 0 -2.199093 -2.293924 1.572551 25 6 0 -1.765569 1.438954 -0.028284 26 1 0 -2.302356 2.377630 -0.180461 27 1 0 -1.570799 1.359266 1.044880 28 6 0 -0.412186 1.517608 -0.788760 29 1 0 0.147033 0.592059 -0.626048 30 1 0 -0.625637 1.567178 -1.864768 31 6 0 1.610958 2.646169 0.227255 32 1 0 2.123089 3.592297 0.403414 33 6 0 0.432124 2.720203 -0.413949 34 6 0 -0.101508 4.056764 -0.860662 35 1 0 -1.071550 4.292291 -0.408262 36 1 0 0.582522 4.864675 -0.597381 37 1 0 -0.245579 4.078462 -1.948060 38 6 0 2.364660 1.449219 0.721142 39 1 0 1.823312 0.516377 0.533162 40 7 0 -8.323573 -1.685096 0.249133 41 1 0 -8.526071 -2.437388 -0.400791 42 1 0 -8.500335 -2.053016 1.177806 43 1 0 -9.026079 -0.971478 0.085702 44 1 0 -6.204008 -0.883302 -0.207304 45 1 0 2.472324 1.531702 1.810061 46 6 0 3.766667 1.350262 0.084060 47 1 0 3.656661 1.285070 -1.002765 48 1 0 4.308599 2.282586 0.290004 49 6 0 4.583826 0.183643 0.584430 50 6 0 5.023047 0.259593 2.019509 51 1 0 4.174883 0.164313 2.706227 52 1 0 5.751000 -0.505845 2.286740 53 1 0 5.481745 1.233532 2.219798 54 6 0 4.881922 -0.823520 -0.253417 55 1 0 4.546961 -0.749750 -1.286629 56 6 0 5.653796 -2.053491 0.064504 57 1 0 5.135049 -2.947287 -0.285066 58 1 0 5.867872 -2.167771 1.124930 59 17 0 7.254521 -2.074053 -0.785437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3819300 0.0726221 0.0647799 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.9398940433 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.78D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000048 0.000008 -0.000053 Rot= 1.000000 0.000010 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96066734 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17762419D+03 **** Warning!!: The smallest alpha delta epsilon is 0.95253587D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003958477 0.001030685 -0.001533594 2 6 -0.003810714 0.000016010 0.001707650 3 6 0.000654890 -0.000672379 0.000177701 4 6 0.001301253 -0.000683930 -0.000069712 5 6 0.000663637 0.000768421 -0.000268526 6 6 0.001644130 0.001232430 -0.000773111 7 1 0.000006275 -0.000035874 0.000076795 8 1 0.000066345 -0.000038787 0.000102649 9 1 0.000042294 -0.000178919 0.000057118 10 1 0.000082924 0.000082283 -0.000013865 11 1 0.000022627 0.000054105 -0.000000320 12 1 0.000150305 0.000012737 0.000339086 13 6 0.001253476 0.000835176 -0.000525515 14 1 0.000006776 0.000082287 0.000063131 15 1 -0.000443779 -0.000127763 0.000090249 16 1 0.000019624 0.000204710 0.000074628 17 6 0.002460747 0.000723182 -0.000910466 18 1 0.000078439 0.000014411 0.000049735 19 1 -0.000547246 0.000175854 -0.000050422 20 1 0.000153869 0.000038426 -0.000043197 21 6 0.001223646 -0.000068766 -0.000551056 22 1 0.000106366 0.000087201 -0.000093072 23 1 0.000010770 0.000109534 0.000018015 24 1 0.000107793 -0.000181795 0.000004651 25 6 -0.001907753 0.000046660 0.000756674 26 1 -0.000020452 -0.000129735 0.000068659 27 1 -0.000146568 0.000044977 -0.000095731 28 6 -0.001632269 -0.001002339 0.001244224 29 1 -0.000147676 0.000007792 0.000062508 30 1 -0.000114172 -0.000089859 -0.000108943 31 6 -0.001088120 -0.000768292 -0.000351345 32 1 -0.000026514 -0.000004539 -0.000057421 33 6 -0.001051078 -0.000839710 0.000421730 34 6 -0.001182262 -0.001076179 -0.000545463 35 1 -0.000111050 -0.000017264 0.000091765 36 1 0.000081033 0.000048211 -0.000075201 37 1 0.000077768 0.000027655 0.000494607 38 6 -0.000534237 -0.000528004 -0.000120960 39 1 0.000008573 -0.000019863 0.000001168 40 7 -0.000030725 0.000510353 0.000221801 41 1 -0.000039835 -0.000103986 -0.000094658 42 1 -0.000041161 -0.000056490 0.000200130 43 1 -0.000032115 0.000150694 -0.000006550 44 1 0.000052228 0.000141732 -0.000003373 45 1 -0.000035848 -0.000015016 0.000013227 46 6 -0.000500035 -0.000319516 -0.000178372 47 1 -0.000005347 0.000028695 0.000121206 48 1 -0.000005886 0.000059508 -0.000005153 49 6 -0.000205868 -0.000170120 -0.000119839 50 6 -0.000083746 0.000185302 -0.000083273 51 1 -0.000082950 -0.000016295 0.000060263 52 1 -0.000017614 0.000009512 -0.000003919 53 1 -0.000001596 -0.000010115 -0.000007466 54 6 -0.000367041 0.000171608 -0.000116975 55 1 0.000071612 -0.000000166 0.000200282 56 6 0.000083430 -0.000049153 0.000147915 57 1 0.000007968 0.000031506 0.000025968 58 1 -0.000006213 -0.000004711 -0.000041127 59 17 -0.000177404 0.000277909 -0.000044909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003958477 RMS 0.000658392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15079 NET REACTION COORDINATE UP TO THIS POINT = 15.79192 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.429627 0.251001 0.162406 2 6 0 -2.643807 0.295034 -0.524692 3 6 0 -2.433634 -1.044240 -0.145167 4 6 0 -3.062460 -2.124621 -0.938530 5 6 0 -4.548551 -2.211081 -0.488916 6 6 0 -5.168689 -0.834300 -0.601250 7 1 0 -2.925421 0.403584 -1.573180 8 1 0 -3.033469 -1.894205 -2.006218 9 1 0 -2.563183 -3.080612 -0.762525 10 1 0 -5.062592 -2.931443 -1.128774 11 1 0 -4.610376 -2.597573 0.532580 12 1 0 -5.249956 -0.545992 -1.654993 13 6 0 -4.900155 1.640000 -0.232563 14 1 0 -4.794160 1.833794 -1.301232 15 1 0 -5.968801 1.692753 0.009305 16 1 0 -4.403049 2.429541 0.332000 17 6 0 -4.450723 0.080982 1.669843 18 1 0 -3.780995 0.783919 2.170338 19 1 0 -5.467017 0.309326 2.009517 20 1 0 -4.218373 -0.929069 2.007241 21 6 0 -1.722146 -1.433857 1.091386 22 1 0 -0.720757 -1.770314 0.783580 23 1 0 -1.589025 -0.623743 1.806002 24 1 0 -2.192486 -2.297518 1.570167 25 6 0 -1.770510 1.438802 -0.026385 26 1 0 -2.305956 2.377279 -0.178632 27 1 0 -1.576014 1.360333 1.046491 28 6 0 -0.416681 1.515172 -0.786032 29 1 0 0.142213 0.589748 -0.621901 30 1 0 -0.629201 1.562996 -1.862874 31 6 0 1.608447 2.644122 0.226563 32 1 0 2.121078 3.590515 0.400862 33 6 0 0.428996 2.717906 -0.413176 34 6 0 -0.104214 4.054391 -0.860748 35 1 0 -1.073546 4.291162 -0.407014 36 1 0 0.581122 4.862135 -0.598879 37 1 0 -0.247398 4.077197 -1.946570 38 6 0 2.363256 1.447854 0.720890 39 1 0 1.822677 0.514500 0.533076 40 7 0 -8.323823 -1.684164 0.249735 41 1 0 -8.527056 -2.437092 -0.399792 42 1 0 -8.501731 -2.051146 1.179092 43 1 0 -9.025045 -0.969351 0.085292 44 1 0 -6.199466 -0.877971 -0.208018 45 1 0 2.470803 1.530679 1.809775 46 6 0 3.765481 1.349674 0.083923 47 1 0 3.655726 1.285071 -1.002627 48 1 0 4.306896 2.282587 0.289921 49 6 0 4.583063 0.183536 0.584351 50 6 0 5.022610 0.259977 2.019395 51 1 0 4.174387 0.164449 2.706345 52 1 0 5.750636 -0.505338 2.286618 53 1 0 5.481258 1.233906 2.219463 54 6 0 4.881377 -0.823573 -0.253403 55 1 0 4.547134 -0.749518 -1.286147 56 6 0 5.653874 -2.053412 0.064718 57 1 0 5.135127 -2.947235 -0.284494 58 1 0 5.868127 -2.167545 1.125055 59 17 0 7.254356 -2.073783 -0.785480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3822462 0.0726565 0.0648113 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1906.4621304204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.75D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000027 0.000029 -0.000006 Rot= 1.000000 0.000002 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96103910 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17510333D+03 **** Warning!!: The smallest alpha delta epsilon is 0.93595274D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004166034 0.001363784 -0.001207725 2 6 -0.003767134 -0.000219493 0.001601113 3 6 0.000621878 -0.000678666 0.000081557 4 6 0.001461723 -0.000698010 0.000196897 5 6 0.000649130 0.000836122 -0.000220594 6 6 0.001726805 0.001215626 -0.000059030 7 1 -0.000004820 -0.000050255 0.000115262 8 1 0.000118004 -0.000056637 -0.000051377 9 1 -0.000050853 -0.000030216 -0.000017899 10 1 0.000066762 0.000045091 -0.000029012 11 1 0.000028068 0.000060187 -0.000046148 12 1 0.000057211 0.000073515 -0.000414443 13 6 0.000165280 0.000855444 0.000081976 14 1 0.000023717 0.000152272 -0.000085951 15 1 0.000733615 -0.000032664 -0.000186822 16 1 -0.000196966 -0.000078698 -0.000107294 17 6 0.001270054 0.000935694 -0.000839994 18 1 0.000019766 0.000062495 -0.000057706 19 1 0.000603349 -0.000106361 -0.000207756 20 1 0.000091112 0.000074728 -0.000047327 21 6 0.001205822 -0.000258834 -0.000351341 22 1 -0.000031794 0.000158649 -0.000031941 23 1 0.000014528 -0.000134567 -0.000134123 24 1 0.000331034 0.000159750 -0.000133351 25 6 -0.001735400 -0.000368734 0.000729087 26 1 -0.000244238 0.000280875 -0.000058917 27 1 -0.000119396 0.000032313 0.000221385 28 6 -0.001762895 -0.000931887 0.000860923 29 1 -0.000114475 -0.000070190 0.000112777 30 1 -0.000084066 -0.000077074 0.000212817 31 6 -0.000771422 -0.000732723 -0.000231342 32 1 -0.000083561 -0.000098335 -0.000061565 33 6 -0.001343155 -0.000968809 0.000254493 34 6 -0.000863694 -0.000716540 0.000559599 35 1 -0.000005688 -0.000027577 -0.000051587 36 1 -0.000067335 -0.000124720 0.000041374 37 1 -0.000231764 -0.000145868 -0.000526714 38 6 -0.000593531 -0.000513228 -0.000169169 39 1 0.000006541 -0.000020484 0.000001007 40 7 -0.000164066 0.000190766 0.000397417 41 1 -0.000015371 0.000156746 0.000115421 42 1 0.000015405 0.000104343 -0.000198869 43 1 0.000020254 0.000042328 0.000002129 44 1 0.000245110 0.000138346 -0.000044602 45 1 -0.000036486 -0.000009674 0.000023008 46 6 -0.000486854 -0.000044418 0.000030956 47 1 -0.000035662 -0.000044201 -0.000094654 48 1 -0.000077774 -0.000081254 0.000009784 49 6 -0.000156180 -0.000136556 -0.000030753 50 6 -0.000254155 0.000096345 -0.000049070 51 1 0.000029089 0.000020594 -0.000012045 52 1 0.000003437 -0.000009864 -0.000001245 53 1 -0.000007521 0.000030743 -0.000008231 54 6 -0.000097125 0.000047571 0.000291433 55 1 -0.000084778 -0.000021160 -0.000207352 56 6 0.000004921 0.000089085 0.000087799 57 1 -0.000006329 -0.000030467 -0.000005221 58 1 -0.000004774 0.000013023 0.000004441 59 17 -0.000179391 0.000281730 -0.000051485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166034 RMS 0.000629530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15089 NET REACTION COORDINATE UP TO THIS POINT = 15.94281 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.419014 0.254447 0.159047 2 6 0 -2.653372 0.294802 -0.520250 3 6 0 -2.432077 -1.046382 -0.144908 4 6 0 -3.058820 -2.126367 -0.938321 5 6 0 -4.546649 -2.208824 -0.489469 6 6 0 -5.163922 -0.830891 -0.602352 7 1 0 -2.927190 0.401782 -1.571035 8 1 0 -3.029227 -1.896061 -2.006100 9 1 0 -2.562396 -3.083115 -0.761394 10 1 0 -5.060250 -2.928944 -1.130027 11 1 0 -4.609413 -2.595541 0.531750 12 1 0 -5.246154 -0.544881 -1.657860 13 6 0 -4.898518 1.642170 -0.233234 14 1 0 -4.793010 1.838151 -1.301983 15 1 0 -5.964769 1.692072 0.009109 16 1 0 -4.403587 2.432486 0.331142 17 6 0 -4.446269 0.083202 1.667313 18 1 0 -3.777758 0.785830 2.169717 19 1 0 -5.461717 0.310232 2.005597 20 1 0 -4.214022 -0.926881 2.004885 21 6 0 -1.718929 -1.434151 1.090121 22 1 0 -0.717526 -1.767924 0.780327 23 1 0 -1.586467 -0.624046 1.804310 24 1 0 -2.185684 -2.298799 1.568780 25 6 0 -1.775461 1.438326 -0.024282 26 1 0 -2.310237 2.377847 -0.179597 27 1 0 -1.582308 1.362766 1.049534 28 6 0 -0.421303 1.512664 -0.783340 29 1 0 0.137566 0.587452 -0.618172 30 1 0 -0.633547 1.559834 -1.859809 31 6 0 1.606105 2.642073 0.225831 32 1 0 2.118868 3.588495 0.398717 33 6 0 0.425580 2.715463 -0.412247 34 6 0 -0.106725 4.052178 -0.860546 35 1 0 -1.075388 4.290501 -0.406696 36 1 0 0.579655 4.859385 -0.600217 37 1 0 -0.252471 4.072548 -1.947784 38 6 0 2.361760 1.446522 0.720545 39 1 0 1.821916 0.512832 0.533019 40 7 0 -8.324081 -1.683406 0.250424 41 1 0 -8.528061 -2.435274 -0.399635 42 1 0 -8.502707 -2.050928 1.178869 43 1 0 -9.024601 -0.967850 0.085908 44 1 0 -6.193591 -0.872399 -0.208433 45 1 0 2.469342 1.530091 1.809551 46 6 0 3.764151 1.349246 0.083809 47 1 0 3.654623 1.283991 -1.003048 48 1 0 4.305065 2.282050 0.290082 49 6 0 4.582617 0.183367 0.584325 50 6 0 5.022132 0.260202 2.019261 51 1 0 4.174213 0.164904 2.706500 52 1 0 5.750285 -0.504996 2.286587 53 1 0 5.480792 1.234246 2.218948 54 6 0 4.880890 -0.823557 -0.253221 55 1 0 4.545967 -0.750397 -1.286528 56 6 0 5.653865 -2.053215 0.064940 57 1 0 5.135335 -2.947320 -0.284170 58 1 0 5.868105 -2.167167 1.125218 59 17 0 7.254195 -2.073516 -0.785528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3825811 0.0726914 0.0648435 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.0406321323 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.73D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000040 0.000024 -0.000065 Rot= 1.000000 0.000010 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96141520 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17322096D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91830763D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003819220 0.001188455 -0.001472467 2 6 -0.003640387 -0.000095123 0.001804263 3 6 0.000583865 -0.000816682 0.000076815 4 6 0.001391877 -0.000543027 -0.000012061 5 6 0.000751798 0.000884723 -0.000241051 6 6 0.001814809 0.001311266 -0.000801078 7 1 -0.000020625 -0.000075926 0.000016868 8 1 0.000082843 -0.000040549 0.000003723 9 1 0.000085097 -0.000258008 0.000095914 10 1 0.000084221 0.000089982 -0.000035179 11 1 0.000030504 0.000059053 0.000023908 12 1 0.000174271 0.000030394 0.000293268 13 6 0.001410662 0.000941458 -0.000580275 14 1 0.000009531 0.000087814 0.000103427 15 1 -0.000628131 -0.000157592 0.000106740 16 1 0.000011403 0.000232814 0.000076332 17 6 0.002119536 0.000870832 -0.000964341 18 1 0.000103166 0.000068419 0.000055995 19 1 -0.000208430 0.000080679 -0.000093374 20 1 0.000158212 0.000046651 -0.000030698 21 6 0.001301854 0.000130494 -0.000537940 22 1 0.000214343 0.000062782 -0.000132573 23 1 0.000046697 0.000053982 -0.000013722 24 1 0.000099535 -0.000320265 0.000037355 25 6 -0.002059431 0.000226089 0.000782530 26 1 0.000074272 -0.000322620 0.000132613 27 1 -0.000178564 0.000051327 -0.000081078 28 6 -0.001773559 -0.000867637 0.001195745 29 1 -0.000091731 -0.000142734 0.000117077 30 1 -0.000134098 -0.000120257 -0.000083243 31 6 -0.000923595 -0.000839479 -0.000260076 32 1 -0.000044989 -0.000016781 -0.000073654 33 6 -0.001282109 -0.000950202 0.000335691 34 6 -0.001133859 -0.000986991 -0.000529684 35 1 -0.000103067 -0.000016221 0.000073788 36 1 -0.000036498 -0.000076960 -0.000080817 37 1 0.000043554 -0.000023050 0.000516589 38 6 -0.000537390 -0.000427711 -0.000048800 39 1 -0.000030793 -0.000103183 -0.000000183 40 7 -0.000119469 0.000503446 0.000079067 41 1 -0.000024711 -0.000056000 -0.000059481 42 1 -0.000067745 -0.000012505 0.000222199 43 1 0.000076055 0.000046422 0.000068985 44 1 -0.000002938 0.000142303 0.000041804 45 1 -0.000061688 -0.000048110 -0.000077283 46 6 -0.000499218 -0.000364054 -0.000149911 47 1 -0.000010510 0.000031892 0.000114336 48 1 -0.000021570 0.000083495 -0.000008545 49 6 -0.000422108 0.000166202 0.000052766 50 6 -0.000125213 0.000122098 -0.000030288 51 1 -0.000026122 0.000011884 -0.000011645 52 1 -0.000003478 0.000008307 0.000002139 53 1 -0.000008729 0.000008173 -0.000004766 54 6 -0.000118883 -0.000259860 -0.000287535 55 1 0.000061106 0.000007724 0.000232095 56 6 -0.000051590 0.000058197 0.000000722 57 1 0.000004107 0.000028992 0.000021830 58 1 0.000026726 0.000006212 0.000053512 59 17 -0.000188036 0.000298964 -0.000036350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003819220 RMS 0.000659280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15089 NET REACTION COORDINATE UP TO THIS POINT = 16.09370 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.408812 0.257659 0.155478 2 6 0 -2.662764 0.294538 -0.515735 3 6 0 -2.430573 -1.048524 -0.144675 4 6 0 -3.055140 -2.128159 -0.938223 5 6 0 -4.544611 -2.206529 -0.490038 6 6 0 -5.159516 -0.827575 -0.603587 7 1 0 -2.928075 0.399172 -1.569470 8 1 0 -3.025423 -1.898276 -2.006190 9 1 0 -2.561189 -3.086220 -0.758807 10 1 0 -5.057632 -2.926249 -1.131462 11 1 0 -4.608459 -2.593073 0.531250 12 1 0 -5.241281 -0.542171 -1.658422 13 6 0 -4.896441 1.644747 -0.233964 14 1 0 -4.791175 1.842905 -1.302135 15 1 0 -5.965264 1.687244 0.008037 16 1 0 -4.405689 2.437179 0.332220 17 6 0 -4.441434 0.085615 1.665004 18 1 0 -3.775223 0.788234 2.170859 19 1 0 -5.458846 0.310679 2.000175 20 1 0 -4.209040 -0.924535 2.003086 21 6 0 -1.715503 -1.434325 1.088941 22 1 0 -0.712897 -1.764300 0.776507 23 1 0 -1.584936 -0.624141 1.803496 24 1 0 -2.178424 -2.302958 1.566439 25 6 0 -1.780438 1.438170 -0.022272 26 1 0 -2.313713 2.377142 -0.177009 27 1 0 -1.587559 1.363746 1.051309 28 6 0 -0.425964 1.510179 -0.780636 29 1 0 0.132699 0.584734 -0.613431 30 1 0 -0.637315 1.555388 -1.857901 31 6 0 1.603781 2.639995 0.225172 32 1 0 2.116942 3.586683 0.396149 33 6 0 0.422189 2.712892 -0.411510 34 6 0 -0.109564 4.049706 -0.860653 35 1 0 -1.077881 4.289164 -0.406338 36 1 0 0.577400 4.856258 -0.600641 37 1 0 -0.253954 4.070900 -1.946372 38 6 0 2.360274 1.445251 0.720273 39 1 0 1.821290 0.510729 0.532905 40 7 0 -8.324348 -1.682595 0.250928 41 1 0 -8.529085 -2.434588 -0.398978 42 1 0 -8.504372 -2.049081 1.180119 43 1 0 -9.023217 -0.965812 0.086153 44 1 0 -6.188997 -0.867306 -0.208835 45 1 0 2.467504 1.528769 1.809051 46 6 0 3.762860 1.348671 0.083671 47 1 0 3.653710 1.284332 -1.002795 48 1 0 4.303152 2.282222 0.290044 49 6 0 4.581644 0.183385 0.584283 50 6 0 5.021696 0.260579 2.019166 51 1 0 4.173787 0.165360 2.706415 52 1 0 5.749967 -0.504527 2.286499 53 1 0 5.480305 1.234685 2.218625 54 6 0 4.880706 -0.823852 -0.253265 55 1 0 4.546254 -0.750115 -1.285915 56 6 0 5.653817 -2.053126 0.065073 57 1 0 5.135251 -2.947294 -0.283559 58 1 0 5.868588 -2.166646 1.125540 59 17 0 7.254027 -2.073256 -0.785568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3829132 0.0727259 0.0648754 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.5733486806 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.71D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000040 0.000016 0.000003 Rot= 1.000000 0.000002 -0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96179129 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.17007337D+03 **** Warning!!: The smallest alpha delta epsilon is 0.90051841D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003810083 0.001385997 -0.001200583 2 6 -0.003483954 0.000045559 0.001494242 3 6 0.000661134 -0.000881628 0.000200069 4 6 0.001564951 -0.000841946 0.000048227 5 6 0.000775635 0.000969903 -0.000190990 6 6 0.001683121 0.001275722 -0.000175525 7 1 -0.000012982 -0.000049824 0.000186552 8 1 0.000136831 -0.000072153 0.000083481 9 1 -0.000055697 0.000024007 -0.000033465 10 1 0.000067660 0.000066994 -0.000022765 11 1 0.000032095 0.000069268 -0.000055519 12 1 0.000076362 0.000086744 -0.000287234 13 6 0.000001178 0.000986438 0.000067694 14 1 0.000046132 0.000160313 -0.000072697 15 1 0.000817260 -0.000027350 -0.000208477 16 1 -0.000215029 -0.000068255 -0.000101718 17 6 0.001720847 0.000935188 -0.000868854 18 1 0.000041426 0.000037814 -0.000042114 19 1 0.000199748 0.000007218 -0.000165977 20 1 0.000153035 0.000120491 -0.000066317 21 6 0.001343750 -0.000426437 -0.000457565 22 1 -0.000063497 0.000162272 -0.000031772 23 1 0.000037766 -0.000056503 -0.000042924 24 1 0.000403937 0.000211735 -0.000193948 25 6 -0.001734605 -0.000580371 0.000808020 26 1 -0.000327310 0.000326098 -0.000107972 27 1 -0.000129577 0.000008758 0.000194028 28 6 -0.001754533 -0.001077310 0.000953414 29 1 -0.000202361 0.000027052 0.000073370 30 1 -0.000095334 -0.000116880 0.000221470 31 6 -0.001123154 -0.000786947 -0.000378550 32 1 -0.000101602 -0.000082949 -0.000078442 33 6 -0.001149560 -0.000920410 0.000380361 34 6 -0.001024322 -0.000977267 0.000522338 35 1 -0.000041226 -0.000054903 -0.000028594 36 1 0.000050692 0.000023088 0.000040522 37 1 -0.000219036 -0.000130265 -0.000515919 38 6 -0.000617592 -0.000676062 -0.000226447 39 1 0.000009271 0.000033892 -0.000004410 40 7 -0.000059296 0.000157943 0.000542295 41 1 -0.000052298 0.000062200 0.000063949 42 1 0.000047089 0.000090482 -0.000251578 43 1 -0.000064201 0.000164900 -0.000048764 44 1 0.000270514 0.000159034 -0.000081489 45 1 -0.000021224 -0.000003695 0.000087463 46 6 -0.000444139 0.000012131 0.000152650 47 1 -0.000060220 -0.000077585 -0.000193981 48 1 -0.000098696 -0.000113927 0.000012459 49 6 -0.000111879 -0.000230505 -0.000085685 50 6 -0.000214488 0.000111271 -0.000083657 51 1 -0.000010465 0.000012067 0.000026401 52 1 -0.000021759 0.000012842 -0.000007445 53 1 -0.000014437 0.000014481 -0.000019145 54 6 -0.000186497 0.000213207 0.000370957 55 1 -0.000091237 -0.000036676 -0.000245628 56 6 0.000070188 0.000053692 0.000207489 57 1 0.000004655 -0.000033939 0.000002528 58 1 -0.000040648 0.000012685 -0.000102288 59 17 -0.000182504 0.000282299 -0.000061541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810083 RMS 0.000632294 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15092 NET REACTION COORDINATE UP TO THIS POINT = 16.24462 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398984 0.261258 0.152216 2 6 0 -2.671935 0.294433 -0.511396 3 6 0 -2.428678 -1.050778 -0.144349 4 6 0 -3.051201 -2.130097 -0.938097 5 6 0 -4.542463 -2.203992 -0.490586 6 6 0 -5.154842 -0.824062 -0.604748 7 1 0 -2.929649 0.397706 -1.567074 8 1 0 -3.020894 -1.899723 -2.005602 9 1 0 -2.560234 -3.088936 -0.758172 10 1 0 -5.055141 -2.923483 -1.132506 11 1 0 -4.607290 -2.590657 0.530438 12 1 0 -5.237178 -0.540175 -1.660609 13 6 0 -4.895208 1.647112 -0.234679 14 1 0 -4.790407 1.847500 -1.302887 15 1 0 -5.961615 1.686728 0.007651 16 1 0 -4.406778 2.440262 0.331509 17 6 0 -4.436775 0.088213 1.662621 18 1 0 -3.772302 0.790579 2.170811 19 1 0 -5.455150 0.312090 1.995013 20 1 0 -4.204201 -0.921781 2.001015 21 6 0 -1.711767 -1.434740 1.087554 22 1 0 -0.709179 -1.761843 0.773218 23 1 0 -1.582400 -0.624504 1.802156 24 1 0 -2.171024 -2.304616 1.564393 25 6 0 -1.785334 1.437358 -0.020059 26 1 0 -2.318342 2.377348 -0.177807 27 1 0 -1.593640 1.365392 1.054218 28 6 0 -0.430622 1.507581 -0.777802 29 1 0 0.127777 0.582467 -0.610109 30 1 0 -0.641881 1.551891 -1.854789 31 6 0 1.600898 2.637686 0.224320 32 1 0 2.114195 3.584565 0.393716 33 6 0 0.418866 2.710519 -0.410552 34 6 0 -0.112166 4.047284 -0.860449 35 1 0 -1.079652 4.288197 -0.405526 36 1 0 0.576491 4.853926 -0.602801 37 1 0 -0.259240 4.066345 -1.947522 38 6 0 2.358716 1.443646 0.719906 39 1 0 1.820448 0.509046 0.532812 40 7 0 -8.324500 -1.681829 0.251613 41 1 0 -8.530599 -2.433429 -0.398353 42 1 0 -8.504581 -2.048844 1.179840 43 1 0 -9.022754 -0.964053 0.086416 44 1 0 -6.183496 -0.861673 -0.209921 45 1 0 2.466190 1.528208 1.808976 46 6 0 3.761597 1.348277 0.083622 47 1 0 3.652395 1.282679 -1.003492 48 1 0 4.301344 2.281630 0.290198 49 6 0 4.581172 0.183238 0.584270 50 6 0 5.021163 0.260813 2.019000 51 1 0 4.173465 0.165934 2.706578 52 1 0 5.749378 -0.504245 2.286480 53 1 0 5.479913 1.234913 2.218068 54 6 0 4.880118 -0.823741 -0.253047 55 1 0 4.545057 -0.751177 -1.286425 56 6 0 5.653844 -2.052911 0.065329 57 1 0 5.135612 -2.947335 -0.283468 58 1 0 5.868131 -2.166674 1.125410 59 17 0 7.253862 -2.072982 -0.785612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3832657 0.0727612 0.0649083 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1908.1449718433 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.68D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000030 0.000028 -0.000075 Rot= 1.000000 0.000010 0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96216310 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16858667D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88304106D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003489201 0.001329155 -0.001280437 2 6 -0.003197277 -0.000268613 0.001735572 3 6 0.000516979 -0.000817220 0.000032543 4 6 0.001481938 -0.000491012 0.000113681 5 6 0.000849974 0.000989874 -0.000212951 6 6 0.001808384 0.001381540 -0.000611770 7 1 -0.000020250 -0.000085413 -0.000028061 8 1 0.000092095 -0.000042893 -0.000142094 9 1 0.000091803 -0.000247512 0.000102702 10 1 0.000070363 0.000074039 -0.000062829 11 1 0.000037103 0.000068060 0.000029073 12 1 0.000171073 0.000044982 0.000065143 13 6 0.001258070 0.000998106 -0.000544961 14 1 0.000045203 0.000087895 0.000100970 15 1 -0.000576517 -0.000144189 0.000084233 16 1 -0.000004128 0.000235498 0.000075182 17 6 0.001621219 0.001023538 -0.000953006 18 1 0.000100659 0.000126154 0.000027125 19 1 0.000204350 -0.000020070 -0.000100500 20 1 0.000153944 0.000038978 -0.000037756 21 6 0.001386825 0.000110683 -0.000512913 22 1 0.000237021 0.000077126 -0.000135814 23 1 0.000074518 -0.000025832 -0.000044061 24 1 0.000172538 -0.000285322 0.000020735 25 6 -0.002036736 0.000214722 0.000782793 26 1 0.000081714 -0.000343805 0.000131326 27 1 -0.000187641 0.000058031 0.000003849 28 6 -0.001851039 -0.000813768 0.001101487 29 1 -0.000057972 -0.000194402 0.000159451 30 1 -0.000130711 -0.000115319 -0.000008106 31 6 -0.000540451 -0.000837224 -0.000073032 32 1 -0.000063192 -0.000078181 -0.000073213 33 6 -0.001666550 -0.001118333 0.000160007 34 6 -0.001023946 -0.000813296 -0.000493088 35 1 -0.000094585 -0.000009763 0.000067612 36 1 -0.000219907 -0.000260343 -0.000104811 37 1 0.000007518 -0.000068609 0.000507264 38 6 -0.000561967 -0.000319078 0.000001359 39 1 -0.000050453 -0.000177352 -0.000006352 40 7 -0.000166123 0.000415510 -0.000169971 41 1 0.000002588 0.000079637 0.000010276 42 1 -0.000104154 0.000013097 0.000336015 43 1 0.000148859 -0.000042011 0.000122712 44 1 0.000037666 0.000116710 0.000039942 45 1 -0.000094880 -0.000066885 -0.000147160 46 6 -0.000618995 -0.000434932 -0.000322442 47 1 0.000017904 0.000071526 0.000265882 48 1 -0.000031660 0.000109555 -0.000018982 49 6 -0.000392727 0.000122476 0.000032176 50 6 -0.000150417 0.000117581 -0.000018270 51 1 -0.000022970 0.000012267 -0.000009711 52 1 0.000001875 -0.000000257 0.000005363 53 1 -0.000003873 0.000024904 -0.000007941 54 6 -0.000144417 -0.000246409 -0.000312427 55 1 0.000069628 0.000016766 0.000275678 56 6 -0.000107422 0.000043259 -0.000142898 57 1 -0.000002325 0.000039013 0.000021074 58 1 0.000076821 0.000013086 0.000188199 59 17 -0.000184547 0.000314277 -0.000023874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489201 RMS 0.000630282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15088 NET REACTION COORDINATE UP TO THIS POINT = 16.39550 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.389636 0.264981 0.148943 2 6 0 -2.680508 0.293686 -0.507121 3 6 0 -2.427036 -1.052922 -0.144077 4 6 0 -3.047165 -2.131754 -0.937968 5 6 0 -4.540155 -2.201318 -0.491070 6 6 0 -5.150334 -0.820365 -0.605965 7 1 0 -2.929688 0.394706 -1.565664 8 1 0 -3.016888 -1.902391 -2.006261 9 1 0 -2.559152 -3.092059 -0.755476 10 1 0 -5.052275 -2.920491 -1.133890 11 1 0 -4.605958 -2.587767 0.530057 12 1 0 -5.232230 -0.537845 -1.662041 13 6 0 -4.893327 1.649913 -0.235355 14 1 0 -4.788162 1.852424 -1.303078 15 1 0 -5.962046 1.682719 0.005948 16 1 0 -4.409286 2.445097 0.332838 17 6 0 -4.432231 0.090817 1.660186 18 1 0 -3.769309 0.793387 2.170601 19 1 0 -5.450443 0.312315 1.991767 20 1 0 -4.199034 -0.919348 1.998491 21 6 0 -1.707886 -1.435065 1.086227 22 1 0 -0.704237 -1.758349 0.768989 23 1 0 -1.579924 -0.625051 1.801062 24 1 0 -2.162804 -2.308544 1.562363 25 6 0 -1.790293 1.437070 -0.017860 26 1 0 -2.321966 2.376545 -0.175708 27 1 0 -1.599296 1.366711 1.056593 28 6 0 -0.435507 1.504922 -0.775026 29 1 0 0.122823 0.579520 -0.605227 30 1 0 -0.646084 1.547462 -1.852478 31 6 0 1.598961 2.635640 0.223762 32 1 0 2.112502 3.582568 0.391318 33 6 0 0.415025 2.707485 -0.409856 34 6 0 -0.115329 4.044612 -0.860617 35 1 0 -1.082709 4.286448 -0.405496 36 1 0 0.573197 4.850070 -0.602485 37 1 0 -0.260988 4.064234 -1.946203 38 6 0 2.357095 1.442451 0.719593 39 1 0 1.819797 0.506722 0.532488 40 7 0 -8.324773 -1.681168 0.251993 41 1 0 -8.531655 -2.432150 -0.398032 42 1 0 -8.506752 -2.046633 1.181445 43 1 0 -9.020857 -0.961864 0.087055 44 1 0 -6.178655 -0.856995 -0.210251 45 1 0 2.463794 1.526396 1.808212 46 6 0 3.760032 1.347586 0.083409 47 1 0 3.651627 1.283589 -1.002899 48 1 0 4.299005 2.281855 0.290225 49 6 0 4.580268 0.183153 0.584185 50 6 0 5.020754 0.261205 2.018934 51 1 0 4.173062 0.166213 2.706645 52 1 0 5.749107 -0.503754 2.286408 53 1 0 5.479457 1.235475 2.217629 54 6 0 4.879795 -0.824021 -0.253120 55 1 0 4.545235 -0.750632 -1.285644 56 6 0 5.653776 -2.052856 0.065434 57 1 0 5.135334 -2.947358 -0.282466 58 1 0 5.869267 -2.165543 1.126163 59 17 0 7.253687 -2.072702 -0.785648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3836276 0.0727963 0.0649414 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1908.6932930626 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.66D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000058 0.000017 0.000006 Rot= 1.000000 0.000003 -0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96252491 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16522820D+03 **** Warning!!: The smallest alpha delta epsilon is 0.86586235D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003134688 0.001342548 -0.001142875 2 6 -0.002940661 0.000238217 0.001370557 3 6 0.000691622 -0.001062569 0.000236211 4 6 0.001563204 -0.000829800 -0.000137312 5 6 0.000874448 0.001065825 -0.000159820 6 6 0.001657792 0.001258008 -0.000411592 7 1 -0.000026300 -0.000044243 0.000180446 8 1 0.000149388 -0.000076372 0.000242073 9 1 -0.000016888 0.000020024 -0.000014850 10 1 0.000072185 0.000091879 -0.000009766 11 1 0.000032112 0.000073228 -0.000059796 12 1 0.000089009 0.000093455 -0.000069961 13 6 0.000062811 0.001131514 -0.000072336 14 1 0.000069282 0.000147426 0.000019340 15 1 0.000660135 -0.000030230 -0.000181208 16 1 -0.000200330 -0.000054912 -0.000101204 17 6 0.002159549 0.000930956 -0.000887478 18 1 0.000061081 0.000014872 -0.000007118 19 1 -0.000260921 0.000123720 -0.000087879 20 1 0.000205591 0.000136930 -0.000050709 21 6 0.001517242 -0.000408783 -0.000546894 22 1 -0.000031013 0.000158249 -0.000051677 23 1 0.000068599 0.000017943 0.000027461 24 1 0.000371296 0.000098812 -0.000178535 25 6 -0.001743588 -0.000545057 0.000878749 26 1 -0.000279616 0.000177951 -0.000081322 27 1 -0.000145151 0.000006934 0.000069026 28 6 -0.001699840 -0.001145351 0.001070790 29 1 -0.000216444 0.000038806 0.000077119 30 1 -0.000117773 -0.000132250 0.000129417 31 6 -0.001709214 -0.000893597 -0.000633035 32 1 -0.000082159 0.000000715 -0.000082833 33 6 -0.000700436 -0.000789479 0.000584077 34 6 -0.001230475 -0.001236594 0.000551184 35 1 -0.000019645 -0.000068864 -0.000047512 36 1 0.000151362 0.000154703 0.000042303 37 1 -0.000215260 -0.000120408 -0.000513251 38 6 -0.000651457 -0.000905150 -0.000334036 39 1 0.000007152 0.000103761 -0.000013288 40 7 0.000009945 0.000218551 0.000875031 41 1 -0.000115795 -0.000093396 -0.000014024 42 1 0.000106376 0.000102267 -0.000463542 43 1 -0.000104696 0.000233070 -0.000104502 44 1 0.000208391 0.000170663 -0.000094395 45 1 0.000015045 0.000016931 0.000208071 46 6 -0.000342416 0.000055221 0.000357247 47 1 -0.000100037 -0.000117866 -0.000350328 48 1 -0.000101698 -0.000142821 0.000018042 49 6 -0.000217611 -0.000086246 -0.000014953 50 6 -0.000262521 0.000119419 -0.000072134 51 1 0.000035778 0.000036693 -0.000020134 52 1 -0.000009227 0.000015673 -0.000003262 53 1 -0.000036766 -0.000015708 -0.000017450 54 6 -0.000089891 0.000088349 0.000385867 55 1 -0.000119628 -0.000050179 -0.000319538 56 6 0.000108524 0.000126693 0.000407261 57 1 0.000016220 -0.000056066 0.000008337 58 1 -0.000112787 0.000010808 -0.000307336 59 17 -0.000198583 0.000285125 -0.000080727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134688 RMS 0.000625147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15091 NET REACTION COORDINATE UP TO THIS POINT = 16.54641 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381032 0.268719 0.145850 2 6 0 -2.688831 0.293573 -0.503013 3 6 0 -2.424827 -1.055298 -0.143772 4 6 0 -3.042977 -2.133737 -0.937926 5 6 0 -4.537739 -2.198510 -0.491607 6 6 0 -5.145732 -0.816820 -0.607277 7 1 0 -2.930615 0.393172 -1.563423 8 1 0 -3.011956 -1.903450 -2.005214 9 1 0 -2.557815 -3.094948 -0.754832 10 1 0 -5.049527 -2.917385 -1.134889 11 1 0 -4.604694 -2.584972 0.529227 12 1 0 -5.227833 -0.534937 -1.663538 13 6 0 -4.892296 1.652580 -0.236157 14 1 0 -4.787329 1.857416 -1.303652 15 1 0 -5.959421 1.681872 0.005054 16 1 0 -4.410988 2.448474 0.332500 17 6 0 -4.427329 0.093825 1.657981 18 1 0 -3.766813 0.796425 2.171144 19 1 0 -5.448281 0.313859 1.985895 20 1 0 -4.193429 -0.915949 1.996949 21 6 0 -1.703469 -1.435531 1.084755 22 1 0 -0.699487 -1.755283 0.765215 23 1 0 -1.577171 -0.625542 1.800127 24 1 0 -2.154358 -2.311474 1.559533 25 6 0 -1.795110 1.436140 -0.015559 26 1 0 -2.326707 2.375997 -0.175224 27 1 0 -1.605068 1.367432 1.059060 28 6 0 -0.440142 1.502267 -0.772000 29 1 0 0.117692 0.577030 -0.601157 30 1 0 -0.650635 1.543213 -1.849563 31 6 0 1.595228 2.632866 0.222692 32 1 0 2.109023 3.580330 0.388422 33 6 0 0.411889 2.705274 -0.408832 34 6 0 -0.118117 4.041948 -0.860357 35 1 0 -1.084568 4.285394 -0.405077 36 1 0 0.572261 4.847999 -0.604938 37 1 0 -0.266234 4.059354 -1.947348 38 6 0 2.355356 1.440388 0.719186 39 1 0 1.818727 0.504880 0.532411 40 7 0 -8.324840 -1.680285 0.252765 41 1 0 -8.533925 -2.431544 -0.396974 42 1 0 -8.505968 -2.046801 1.180546 43 1 0 -9.020482 -0.959981 0.087313 44 1 0 -6.173745 -0.851296 -0.212099 45 1 0 2.462676 1.526206 1.808507 46 6 0 3.758835 1.347219 0.083471 47 1 0 3.649998 1.281526 -1.003825 48 1 0 4.297204 2.281252 0.290405 49 6 0 4.579570 0.183158 0.584211 50 6 0 5.020060 0.261484 2.018715 51 1 0 4.172678 0.167546 2.706491 52 1 0 5.748313 -0.503521 2.286523 53 1 0 5.479031 1.235546 2.217101 54 6 0 4.879420 -0.823989 -0.252874 55 1 0 4.543956 -0.752137 -1.286368 56 6 0 5.653773 -2.052536 0.065743 57 1 0 5.135913 -2.947349 -0.282803 58 1 0 5.867944 -2.166279 1.125450 59 17 0 7.253503 -2.072426 -0.785698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3840027 0.0728324 0.0649757 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.2579043922 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000024 0.000020 -0.000082 Rot= 1.000000 0.000010 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96287309 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16459678D+03 **** Warning!!: The smallest alpha delta epsilon is 0.84947182D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002962532 0.001374230 -0.001034389 2 6 -0.002528289 -0.000343856 0.001436095 3 6 0.000538460 -0.000734853 0.000112571 4 6 0.001548736 -0.000535359 0.000265126 5 6 0.000915241 0.001060844 -0.000237336 6 6 0.001638247 0.001409181 -0.000443228 7 1 -0.000020844 -0.000062775 0.000009848 8 1 0.000091546 -0.000047366 -0.000274890 9 1 0.000048054 -0.000143863 0.000066394 10 1 0.000053017 0.000057908 -0.000069191 11 1 0.000047102 0.000063359 0.000053079 12 1 0.000167907 0.000054901 -0.000115478 13 6 0.000851266 0.001019328 -0.000426134 14 1 0.000085871 0.000083379 0.000065028 15 1 -0.000304672 -0.000078136 0.000011644 16 1 -0.000032350 0.000194877 0.000064851 17 6 0.001070050 0.001133527 -0.000833961 18 1 0.000083287 0.000162071 -0.000018200 19 1 0.000580815 -0.000098036 -0.000104611 20 1 0.000150850 0.000041074 -0.000054853 21 6 0.001526094 -0.000149238 -0.000534051 22 1 0.000123818 0.000131698 -0.000087636 23 1 0.000078771 -0.000086373 -0.000048396 24 1 0.000304709 -0.000076742 -0.000054377 25 6 -0.001815610 -0.000065688 0.000758516 26 1 -0.000032084 -0.000124469 0.000035167 27 1 -0.000150157 0.000045619 0.000160337 28 6 -0.001790072 -0.000848938 0.001002554 29 1 -0.000085895 -0.000100950 0.000135629 30 1 -0.000089857 -0.000106562 0.000119741 31 6 0.000102564 -0.000741668 0.000220179 32 1 -0.000084121 -0.000192165 -0.000055919 33 6 -0.002254297 -0.001305587 -0.000104348 34 6 -0.000923187 -0.000766822 -0.000573270 35 1 -0.000188618 -0.000022063 0.000136613 36 1 -0.000284197 -0.000315461 -0.000132963 37 1 0.000006277 -0.000074864 0.000517559 38 6 -0.000577178 -0.000131412 0.000153941 39 1 -0.000055526 -0.000261035 0.000005846 40 7 -0.000140444 0.000314849 -0.000653164 41 1 0.000052041 0.000251616 0.000078580 42 1 -0.000178161 -0.000026124 0.000688195 43 1 0.000175626 -0.000083901 0.000170792 44 1 0.000101881 0.000063391 0.000017579 45 1 -0.000149805 -0.000122317 -0.000343507 46 6 -0.000775752 -0.000461330 -0.000458108 47 1 0.000045308 0.000086142 0.000355163 48 1 -0.000046344 0.000119657 -0.000015667 49 6 -0.000276619 -0.000066843 -0.000061705 50 6 -0.000055802 0.000101454 -0.000058425 51 1 -0.000118663 -0.000026798 0.000076592 52 1 -0.000044661 0.000022680 -0.000007878 53 1 0.000025729 0.000070563 -0.000020049 54 6 -0.000314979 -0.000051753 -0.000348811 55 1 0.000114434 0.000026357 0.000388764 56 6 -0.000159377 -0.000065570 -0.000401427 57 1 -0.000005554 0.000076933 0.000020285 58 1 0.000167605 0.000023413 0.000447564 59 17 -0.000174721 0.000329864 -0.000002258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962532 RMS 0.000592704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15070 NET REACTION COORDINATE UP TO THIS POINT = 16.69711 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.372956 0.272793 0.143001 2 6 0 -2.696172 0.292606 -0.499133 3 6 0 -2.422800 -1.057331 -0.143326 4 6 0 -3.038551 -2.135318 -0.937702 5 6 0 -4.535139 -2.195459 -0.492110 6 6 0 -5.141279 -0.812807 -0.608550 7 1 0 -2.930594 0.390817 -1.561508 8 1 0 -3.007554 -1.906398 -2.006204 9 1 0 -2.556828 -3.097867 -0.752526 10 1 0 -5.046568 -2.914109 -1.136010 11 1 0 -4.602750 -2.581460 0.529056 12 1 0 -5.222415 -0.532435 -1.665424 13 6 0 -4.890812 1.655550 -0.236856 14 1 0 -4.784998 1.862380 -1.304088 15 1 0 -5.959049 1.679975 0.002795 16 1 0 -4.413559 2.453086 0.333581 17 6 0 -4.423192 0.096740 1.655606 18 1 0 -3.763490 0.799714 2.169700 19 1 0 -5.442223 0.314542 1.984399 20 1 0 -4.188051 -0.913202 1.993927 21 6 0 -1.698868 -1.436100 1.083142 22 1 0 -0.694393 -1.752093 0.760691 23 1 0 -1.573635 -0.626608 1.798892 24 1 0 -2.144961 -2.314650 1.557554 25 6 0 -1.799913 1.435509 -0.013130 26 1 0 -2.330756 2.375434 -0.175037 27 1 0 -1.611234 1.369345 1.062386 28 6 0 -0.445182 1.499325 -0.769061 29 1 0 0.112637 0.574134 -0.596877 30 1 0 -0.655423 1.538959 -1.846556 31 6 0 1.593877 2.631005 0.222356 32 1 0 2.107696 3.578083 0.386451 33 6 0 0.407474 2.701661 -0.408171 34 6 0 -0.121749 4.038862 -0.860619 35 1 0 -1.088077 4.282719 -0.403707 36 1 0 0.568821 4.843788 -0.605523 37 1 0 -0.269467 4.056878 -1.946032 38 6 0 2.353611 1.439358 0.718831 39 1 0 1.818075 0.502375 0.531820 40 7 0 -8.325069 -1.679781 0.252944 41 1 0 -8.535137 -2.429792 -0.396769 42 1 0 -8.508753 -2.043600 1.183254 43 1 0 -9.017855 -0.957331 0.087924 44 1 0 -6.168832 -0.847163 -0.212787 45 1 0 2.459574 1.523146 1.807088 46 6 0 3.756910 1.346414 0.083154 47 1 0 3.649173 1.282142 -1.003288 48 1 0 4.294367 2.281373 0.290474 49 6 0 4.578769 0.182886 0.584108 50 6 0 5.019741 0.261878 2.018688 51 1 0 4.172103 0.167018 2.706963 52 1 0 5.747971 -0.502966 2.286272 53 1 0 5.478613 1.236351 2.216488 54 6 0 4.878688 -0.824150 -0.252962 55 1 0 4.544199 -0.751104 -1.285269 56 6 0 5.653718 -2.052593 0.065778 57 1 0 5.135449 -2.947392 -0.281372 58 1 0 5.869980 -2.164282 1.126901 59 17 0 7.253323 -2.072098 -0.785726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3844034 0.0728680 0.0650104 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.8111042846 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000072 0.000038 0.000004 Rot= 1.000000 0.000006 -0.000000 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96320246 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16123658D+03 **** Warning!!: The smallest alpha delta epsilon is 0.83398818D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002299161 0.001261619 -0.000943114 2 6 -0.002197247 0.000191953 0.001404300 3 6 0.000626107 -0.001049303 0.000091887 4 6 0.001444606 -0.000612439 -0.000293476 5 6 0.000967760 0.001136623 -0.000066828 6 6 0.001629164 0.001162543 -0.000498969 7 1 -0.000031772 -0.000064484 -0.000038868 8 1 0.000140844 -0.000064603 0.000330543 9 1 0.000059636 -0.000079326 0.000044928 10 1 0.000061592 0.000067063 -0.000017667 11 1 0.000011066 0.000075934 -0.000103489 12 1 0.000059152 0.000087986 -0.000037609 13 6 0.000409352 0.001212126 -0.000351357 14 1 0.000097974 0.000102837 0.000137362 15 1 0.000173530 -0.000069468 -0.000080398 16 1 -0.000109710 0.000024976 -0.000048636 17 6 0.002349427 0.000936123 -0.000877364 18 1 0.000086854 0.000023266 0.000018668 19 1 -0.000598883 0.000172156 0.000017916 20 1 0.000208268 0.000131278 -0.000021050 21 6 0.001672701 -0.000195357 -0.000541879 22 1 0.000109108 0.000138169 -0.000093282 23 1 0.000095348 0.000033944 0.000036795 24 1 0.000255141 -0.000126023 -0.000089416 25 6 -0.001788751 -0.000149593 0.000933888 26 1 -0.000051898 -0.000199948 0.000048156 27 1 -0.000165305 0.000024990 -0.000151529 28 6 -0.001616869 -0.001082603 0.001143335 29 1 -0.000129708 -0.000077772 0.000121330 30 1 -0.000127551 -0.000128605 -0.000008660 31 6 -0.002439826 -0.001046147 -0.000937998 32 1 -0.000028268 0.000154026 -0.000078106 33 6 -0.000004986 -0.000608484 0.000819080 34 6 -0.001380979 -0.001220316 0.000645440 35 1 0.000147877 -0.000043894 -0.000150072 36 1 0.000038124 0.000059419 0.000041878 37 1 -0.000238572 -0.000154860 -0.000465218 38 6 -0.000716579 -0.001214972 -0.000581696 39 1 0.000011469 0.000194192 -0.000044972 40 7 0.000008336 0.000307425 0.001422031 41 1 -0.000185456 -0.000277020 -0.000088002 42 1 0.000202513 0.000182767 -0.000914006 43 1 -0.000095292 0.000239158 -0.000143777 44 1 0.000102986 0.000151073 -0.000090588 45 1 0.000078897 0.000089959 0.000497006 46 6 -0.000271854 -0.000043882 0.000360039 47 1 -0.000109407 -0.000082727 -0.000291080 48 1 -0.000072539 -0.000116196 -0.000004594 49 6 -0.000371900 0.000131300 0.000089579 50 6 -0.000449769 0.000169116 -0.000009472 51 1 0.000181060 0.000093779 -0.000141302 52 1 0.000068854 -0.000028585 0.000023740 53 1 -0.000078372 -0.000077582 -0.000005528 54 6 0.000119927 -0.000153081 0.000456748 55 1 -0.000188819 -0.000057492 -0.000479911 56 6 0.000144169 0.000287122 0.000689527 57 1 0.000012327 -0.000110861 0.000012527 58 1 -0.000204871 0.000000034 -0.000594576 59 17 -0.000218150 0.000292667 -0.000102216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002439826 RMS 0.000624130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15053 NET REACTION COORDINATE UP TO THIS POINT = 16.84764 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.365950 0.276708 0.140269 2 6 0 -2.703021 0.292103 -0.495475 3 6 0 -2.420538 -1.059588 -0.143163 4 6 0 -3.034274 -2.137131 -0.937774 5 6 0 -4.532434 -2.192372 -0.492569 6 6 0 -5.136805 -0.809240 -0.609984 7 1 0 -2.929337 0.387891 -1.560710 8 1 0 -3.002302 -1.907624 -2.005232 9 1 0 -2.555241 -3.100946 -0.751018 10 1 0 -5.043370 -2.910745 -1.137201 11 1 0 -4.601606 -2.578438 0.528042 12 1 0 -5.218046 -0.529589 -1.667234 13 6 0 -4.889679 1.658599 -0.237702 14 1 0 -4.782830 1.867965 -1.304290 15 1 0 -5.958455 1.677822 0.000600 16 1 0 -4.416295 2.457230 0.334572 17 6 0 -4.418197 0.100004 1.653560 18 1 0 -3.760982 0.803604 2.169838 19 1 0 -5.440515 0.315407 1.979631 20 1 0 -4.181526 -0.909445 1.992280 21 6 0 -1.693686 -1.436560 1.081625 22 1 0 -0.688104 -1.747880 0.755793 23 1 0 -1.570060 -0.627339 1.798065 24 1 0 -2.134870 -2.319091 1.554468 25 6 0 -1.804562 1.434836 -0.010763 26 1 0 -2.335095 2.374002 -0.172499 27 1 0 -1.616795 1.369350 1.064219 28 6 0 -0.449672 1.496620 -0.765848 29 1 0 0.107388 0.571131 -0.591179 30 1 0 -0.659662 1.533671 -1.843939 31 6 0 1.589262 2.627652 0.221037 32 1 0 2.103610 3.575691 0.383024 33 6 0 0.404620 2.699614 -0.407112 34 6 0 -0.124900 4.036042 -0.860288 35 1 0 -1.090445 4.281777 -0.405063 36 1 0 0.566221 4.841180 -0.606474 37 1 0 -0.274034 4.051294 -1.947036 38 6 0 2.351536 1.436661 0.718346 39 1 0 1.816723 0.500185 0.531505 40 7 0 -8.325117 -1.678709 0.253901 41 1 0 -8.538076 -2.429450 -0.395455 42 1 0 -8.507496 -2.044197 1.181298 43 1 0 -9.017347 -0.955206 0.088403 44 1 0 -6.164491 -0.841852 -0.215165 45 1 0 2.458303 1.523664 1.808103 46 6 0 3.755655 1.345922 0.083309 47 1 0 3.647441 1.281101 -1.003692 48 1 0 4.292337 2.280970 0.290709 49 6 0 4.577827 0.183040 0.584108 50 6 0 5.018814 0.262251 2.018415 51 1 0 4.171864 0.169471 2.706406 52 1 0 5.747159 -0.502732 2.286683 53 1 0 5.478089 1.236263 2.215940 54 6 0 4.878659 -0.824266 -0.252713 55 1 0 4.542478 -0.753144 -1.286308 56 6 0 5.653671 -2.052081 0.066227 57 1 0 5.136063 -2.947422 -0.281677 58 1 0 5.868126 -2.165530 1.125625 59 17 0 7.253095 -2.071815 -0.785788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3848065 0.0729054 0.0650465 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1910.3662578237 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000036 -0.000006 -0.000084 Rot= 1.000000 0.000009 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96351204 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16163807D+03 **** Warning!!: The smallest alpha delta epsilon is 0.82020990D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002287627 0.001273547 -0.000892235 2 6 -0.001801789 -0.000063087 0.000762700 3 6 0.000735006 -0.000832438 0.000379774 4 6 0.001585552 -0.000668897 0.000352811 5 6 0.000922918 0.001068791 -0.000357895 6 6 0.001354990 0.001336381 -0.000579382 7 1 -0.000051857 0.000015164 0.000352717 8 1 0.000077492 -0.000051906 -0.000246143 9 1 -0.000037710 0.000078314 -0.000020488 10 1 0.000036563 0.000072751 -0.000025044 11 1 0.000056885 0.000027642 0.000128657 12 1 0.000164061 0.000057362 0.000030160 13 6 0.000164798 0.001135665 -0.000181682 14 1 0.000105350 0.000071412 0.000052412 15 1 0.000318348 0.000037286 -0.000139715 16 1 -0.000136958 -0.000019896 -0.000041892 17 6 0.000847319 0.001160833 -0.000683150 18 1 0.000048095 0.000125171 -0.000023157 19 1 0.000610907 -0.000079729 -0.000101273 20 1 0.000167956 0.000048406 -0.000025097 21 6 0.001787561 -0.000512026 -0.000711132 22 1 -0.000161421 0.000212336 0.000015837 23 1 0.000056484 -0.000057471 0.000022056 24 1 0.000412094 0.000176618 -0.000162166 25 6 -0.001452366 -0.000581506 0.000657462 26 1 -0.000241792 0.000254589 -0.000128632 27 1 -0.000057206 0.000006439 0.000347894 28 6 -0.001591285 -0.000915424 0.000947159 29 1 -0.000138675 0.000075876 0.000059177 30 1 -0.000023184 -0.000097850 0.000241113 31 6 0.000716432 -0.000582371 0.000474781 32 1 -0.000108042 -0.000316259 -0.000023665 33 6 -0.002804609 -0.001417594 -0.000346382 34 6 -0.001007424 -0.001099071 -0.000633827 35 1 -0.000356943 -0.000069307 0.000256737 36 1 -0.000034658 -0.000017040 -0.000134970 37 1 0.000036496 -0.000019225 0.000424218 38 6 -0.000575933 0.000037931 0.000375726 39 1 -0.000063083 -0.000315734 0.000035746 40 7 -0.000049451 0.000243926 -0.001160127 41 1 0.000096017 0.000403370 0.000137170 42 1 -0.000247160 -0.000124803 0.001113958 43 1 0.000148555 -0.000069605 0.000175321 44 1 0.000113745 0.000017639 -0.000015920 45 1 -0.000188295 -0.000206913 -0.000629760 46 6 -0.000827869 -0.000277690 -0.000222506 47 1 0.000025037 -0.000009798 0.000091040 48 1 -0.000082698 0.000039688 0.000021908 49 6 -0.000170814 -0.000248091 -0.000142481 50 6 0.000130125 0.000058893 -0.000138517 51 1 -0.000265301 -0.000077077 0.000193635 52 1 -0.000135960 0.000085765 -0.000038836 53 1 0.000058875 0.000121642 -0.000032041 54 6 -0.000536067 0.000171379 -0.000434869 55 1 0.000191368 0.000018226 0.000548340 56 6 -0.000170048 -0.000214030 -0.000581753 57 1 0.000020138 0.000136163 0.000018229 58 1 0.000217728 0.000040824 0.000635541 59 17 -0.000175924 0.000334809 0.000002456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804609 RMS 0.000581322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15001 NET REACTION COORDINATE UP TO THIS POINT = 16.99765 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.359498 0.280712 0.137776 2 6 0 -2.709015 0.291518 -0.492030 3 6 0 -2.417690 -1.061647 -0.142492 4 6 0 -3.029551 -2.138613 -0.937337 5 6 0 -4.529628 -2.189115 -0.493205 6 6 0 -5.132683 -0.805259 -0.611482 7 1 0 -2.931375 0.387991 -1.556745 8 1 0 -2.997382 -1.909871 -2.005591 9 1 0 -2.554014 -3.103313 -0.749822 10 1 0 -5.040478 -2.907312 -1.137889 11 1 0 -4.599185 -2.574268 0.528159 12 1 0 -5.212239 -0.525858 -1.668398 13 6 0 -4.888803 1.661645 -0.238567 14 1 0 -4.781017 1.872862 -1.305053 15 1 0 -5.956521 1.679029 -0.001937 16 1 0 -4.418366 2.460761 0.334644 17 6 0 -4.414368 0.103440 1.651513 18 1 0 -3.758208 0.807604 2.168568 19 1 0 -5.435201 0.317148 1.977888 20 1 0 -4.175735 -0.905785 1.990307 21 6 0 -1.688035 -1.437309 1.079625 22 1 0 -0.682730 -1.744724 0.751311 23 1 0 -1.566025 -0.628846 1.797292 24 1 0 -2.124301 -2.322143 1.551356 25 6 0 -1.809005 1.433649 -0.008226 26 1 0 -2.339743 2.373388 -0.173548 27 1 0 -1.622649 1.371029 1.068103 28 6 0 -0.454596 1.493491 -0.762710 29 1 0 0.102373 0.568405 -0.587235 30 1 0 -0.664534 1.529253 -1.840426 31 6 0 1.588152 2.625913 0.220868 32 1 0 2.102220 3.573244 0.381534 33 6 0 0.399809 2.695668 -0.406391 34 6 0 -0.128954 4.032390 -0.860574 35 1 0 -1.094113 4.278118 -0.401874 36 1 0 0.563802 4.837719 -0.609585 37 1 0 -0.279383 4.048073 -1.946017 38 6 0 2.349687 1.435679 0.717981 39 1 0 1.815916 0.497613 0.530944 40 7 0 -8.325208 -1.678242 0.253905 41 1 0 -8.539998 -2.427429 -0.395030 42 1 0 -8.509799 -2.040589 1.184762 43 1 0 -9.014452 -0.952302 0.089017 44 1 0 -6.160204 -0.838034 -0.216951 45 1 0 2.455099 1.519574 1.806103 46 6 0 3.753515 1.345173 0.083017 47 1 0 3.646121 1.279783 -1.004095 48 1 0 4.289260 2.280699 0.290866 49 6 0 4.576991 0.182666 0.584063 50 6 0 5.018471 0.262665 2.018380 51 1 0 4.170895 0.168673 2.707042 52 1 0 5.746398 -0.502151 2.286361 53 1 0 5.477660 1.237194 2.215235 54 6 0 4.877545 -0.824331 -0.252762 55 1 0 4.542990 -0.752054 -1.285021 56 6 0 5.653623 -2.052256 0.066169 57 1 0 5.135828 -2.947377 -0.280681 58 1 0 5.869895 -2.163470 1.127253 59 17 0 7.252908 -2.071455 -0.785823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3852440 0.0729412 0.0650825 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1910.9107511964 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000063 0.000066 -0.000001 Rot= 1.000000 0.000009 -0.000002 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96380264 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15894071D+03 **** Warning!!: The smallest alpha delta epsilon is 0.80665424D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616310 0.001210115 -0.000538405 2 6 -0.001417660 -0.000287130 0.001759106 3 6 0.000426623 -0.000557762 -0.000184380 4 6 0.001272069 -0.000323706 -0.000248203 5 6 0.001005100 0.001149844 0.000037124 6 6 0.001499667 0.001057752 -0.000275939 7 1 -0.000004536 -0.000121197 -0.000635421 8 1 0.000096303 -0.000035112 0.000159347 9 1 0.000120371 -0.000221621 0.000110632 10 1 0.000033891 -0.000012045 -0.000048410 11 1 -0.000010650 0.000073238 -0.000162078 12 1 0.000017936 0.000062052 -0.000319499 13 6 0.000903609 0.001085874 -0.000677623 14 1 0.000123135 0.000035687 0.000199842 15 1 -0.000513736 -0.000119488 0.000063189 16 1 0.000057459 0.000215796 0.000093713 17 6 0.001795683 0.000980562 -0.000736388 18 1 0.000078135 0.000080617 -0.000034392 19 1 -0.000364012 0.000063810 0.000086750 20 1 0.000128804 0.000122931 -0.000040247 21 6 0.001696289 -0.000064214 -0.000398067 22 1 0.000296629 0.000123391 -0.000124842 23 1 0.000097627 -0.000067267 -0.000042581 24 1 0.000203015 -0.000171518 -0.000014410 25 6 -0.001667984 0.000212126 0.000992931 26 1 0.000152318 -0.000373043 0.000116472 27 1 -0.000154412 0.000035448 -0.000249282 28 6 -0.001479831 -0.001041939 0.001086374 29 1 -0.000036002 -0.000125911 0.000124981 30 1 -0.000091027 -0.000101426 -0.000054306 31 6 -0.002589375 -0.001111098 -0.000959057 32 1 0.000032819 0.000247670 -0.000055380 33 6 0.000300537 -0.000549625 0.000845573 34 6 -0.001273827 -0.000860544 0.000515855 35 1 0.000265588 0.000001775 -0.000186379 36 1 -0.000305608 -0.000304434 -0.000010109 37 1 -0.000227800 -0.000180027 -0.000250450 38 6 -0.000748894 -0.001281542 -0.000679036 39 1 0.000023954 0.000213761 -0.000068567 40 7 -0.000007674 0.000360341 0.001537214 41 1 -0.000185873 -0.000360980 -0.000148011 42 1 0.000222370 0.000243793 -0.001030588 43 1 -0.000057652 0.000209775 -0.000103572 44 1 0.000069238 0.000072334 -0.000059584 45 1 0.000085726 0.000126891 0.000624544 46 6 -0.000401879 -0.000366425 -0.000089401 47 1 -0.000042956 0.000061928 0.000153456 48 1 -0.000012565 0.000013392 -0.000052225 49 6 -0.000432686 0.000199654 0.000109856 50 6 -0.000566052 0.000213054 0.000035372 51 1 0.000240968 0.000103763 -0.000183976 52 1 0.000128465 -0.000077935 0.000046649 53 1 -0.000077421 -0.000086985 -0.000005409 54 6 0.000219058 -0.000280492 0.000474667 55 1 -0.000224470 -0.000030900 -0.000525225 56 6 0.000086747 0.000370879 0.000630832 57 1 -0.000021613 -0.000141055 0.000014998 58 1 -0.000162133 -0.000011827 -0.000543845 59 17 -0.000218112 0.000318995 -0.000084196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589375 RMS 0.000586445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14951 NET REACTION COORDINATE UP TO THIS POINT = 17.14716 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353976 0.284906 0.135659 2 6 0 -2.714010 0.290301 -0.488814 3 6 0 -2.415702 -1.063318 -0.142410 4 6 0 -3.025208 -2.140128 -0.937598 5 6 0 -4.526596 -2.185776 -0.493612 6 6 0 -5.128268 -0.801568 -0.612960 7 1 0 -2.926511 0.382666 -1.558633 8 1 0 -2.992261 -1.911738 -2.005628 9 1 0 -2.552473 -3.106375 -0.747581 10 1 0 -5.037051 -2.903948 -1.138932 11 1 0 -4.597692 -2.571052 0.527059 12 1 0 -5.207650 -0.523778 -1.671328 13 6 0 -4.887233 1.665029 -0.239445 14 1 0 -4.777254 1.878555 -1.305070 15 1 0 -5.957604 1.676401 -0.005542 16 1 0 -4.421547 2.465727 0.336837 17 6 0 -4.409947 0.106816 1.649603 18 1 0 -3.755347 0.812205 2.166969 19 1 0 -5.432027 0.317249 1.976271 20 1 0 -4.168993 -0.902005 1.987738 21 6 0 -1.682191 -1.437811 1.077966 22 1 0 -0.675193 -1.739559 0.745345 23 1 0 -1.561193 -0.629982 1.796130 24 1 0 -2.112396 -2.326494 1.548966 25 6 0 -1.813363 1.433335 -0.005592 26 1 0 -2.343170 2.372343 -0.171978 27 1 0 -1.628445 1.371725 1.070280 28 6 0 -0.458968 1.490485 -0.759337 29 1 0 0.097441 0.565199 -0.581411 30 1 0 -0.668611 1.523629 -1.837565 31 6 0 1.583479 2.622344 0.219669 32 1 0 2.098280 3.570616 0.378262 33 6 0 0.396887 2.693314 -0.405421 34 6 0 -0.132792 4.029295 -0.860333 35 1 0 -1.097027 4.276604 -0.402696 36 1 0 0.559446 4.833831 -0.609749 37 1 0 -0.284600 4.042506 -1.946361 38 6 0 2.347228 1.432670 0.717392 39 1 0 1.814365 0.495020 0.530029 40 7 0 -8.325266 -1.677116 0.254910 41 1 0 -8.542913 -2.427194 -0.393603 42 1 0 -8.509480 -2.040005 1.183341 43 1 0 -9.012955 -0.949393 0.089341 44 1 0 -6.155889 -0.833999 -0.219355 45 1 0 2.452869 1.519140 1.807011 46 6 0 3.751813 1.344304 0.083000 47 1 0 3.644575 1.280437 -1.003489 48 1 0 4.286544 2.280590 0.290967 49 6 0 4.575922 0.182744 0.583998 50 6 0 5.017512 0.263101 2.018135 51 1 0 4.170733 0.170785 2.706692 52 1 0 5.745778 -0.501800 2.286675 53 1 0 5.477090 1.237321 2.214434 54 6 0 4.877498 -0.824512 -0.252559 55 1 0 4.540966 -0.753712 -1.285844 56 6 0 5.653541 -2.051668 0.066684 57 1 0 5.136044 -2.947497 -0.280072 58 1 0 5.869171 -2.163916 1.126455 59 17 0 7.252640 -2.071072 -0.785879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3856883 0.0729801 0.0651213 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1911.4582210238 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000075 -0.000015 -0.000085 Rot= 1.000000 0.000010 0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96407429 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15940321D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79630304D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001495612 0.001019164 -0.000872423 2 6 -0.001257992 0.000415978 -0.000113497 3 6 0.001017306 -0.001173029 0.000608027 4 6 0.001427512 -0.000556704 0.000198894 5 6 0.000924287 0.001011795 -0.000363270 6 6 0.001110792 0.001128358 -0.000823409 7 1 -0.000077536 0.000109979 0.000971318 8 1 0.000064907 -0.000057211 -0.000009262 9 1 -0.000039045 0.000180469 -0.000051512 10 1 0.000028995 0.000078884 -0.000001002 11 1 0.000040503 0.000010879 0.000148330 12 1 0.000121714 0.000040163 0.000295206 13 6 -0.000324211 0.001225560 -0.000064708 14 1 0.000133299 0.000052817 0.000066219 15 1 0.000742189 0.000083839 -0.000216348 16 1 -0.000177976 -0.000177506 -0.000128976 17 6 0.001210242 0.001072383 -0.000581912 18 1 0.000033415 0.000053340 0.000026722 19 1 0.000071959 0.000044150 -0.000045928 20 1 0.000182088 0.000045538 0.000031377 21 6 0.002077069 -0.000455098 -0.000920357 22 1 -0.000355374 0.000251646 0.000069890 23 1 0.000038944 0.000036901 0.000095226 24 1 0.000303311 0.000064240 -0.000139646 25 6 -0.001239600 -0.000530342 0.000467610 26 1 -0.000164047 0.000060473 -0.000044015 27 1 -0.000030810 0.000013492 0.000243166 28 6 -0.001295588 -0.000834745 0.000966723 29 1 -0.000088522 0.000034896 0.000076267 30 1 -0.000026691 -0.000078654 0.000150723 31 6 0.000421422 -0.000528510 0.000332299 32 1 -0.000088777 -0.000266028 -0.000003446 33 6 -0.002431326 -0.001245630 -0.000291767 34 6 -0.001248648 -0.001366514 -0.000302805 35 1 -0.000237670 -0.000072246 0.000166884 36 1 0.000151474 0.000234510 -0.000082666 37 1 -0.000007953 -0.000030005 0.000200097 38 6 -0.000610200 -0.000201118 0.000206332 39 1 -0.000070603 -0.000243564 0.000013388 40 7 -0.000018571 0.000213267 -0.000820304 41 1 0.000060039 0.000392413 0.000176750 42 1 -0.000160469 -0.000094195 0.000792554 43 1 0.000114067 -0.000057013 0.000095731 44 1 0.000020286 0.000028208 -0.000032994 45 1 -0.000118305 -0.000151911 -0.000448059 46 6 -0.000660522 -0.000042577 0.000263498 47 1 -0.000042964 -0.000122104 -0.000326601 48 1 -0.000109305 -0.000086007 0.000045027 49 6 -0.000229538 -0.000179552 -0.000096182 50 6 0.000024981 0.000096325 -0.000130112 51 1 -0.000172289 -0.000032500 0.000119165 52 1 -0.000106490 0.000080890 -0.000032345 53 1 0.000018522 0.000061731 -0.000016121 54 6 -0.000474129 0.000135007 -0.000326059 55 1 0.000155817 -0.000017042 0.000407943 56 6 -0.000068858 -0.000161381 -0.000261494 57 1 0.000046903 0.000110583 0.000020142 58 1 0.000097194 0.000043083 0.000326237 59 17 -0.000200844 0.000330224 -0.000034525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431326 RMS 0.000530719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14935 NET REACTION COORDINATE UP TO THIS POINT = 17.29652 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.349087 0.288694 0.133271 2 6 0 -2.718911 0.290265 -0.485804 3 6 0 -2.411895 -1.065710 -0.141769 4 6 0 -3.020450 -2.141295 -0.936989 5 6 0 -4.523545 -2.182390 -0.494210 6 6 0 -5.124654 -0.797845 -0.614691 7 1 0 -2.931469 0.385616 -1.552087 8 1 0 -2.987214 -1.912980 -2.004993 9 1 0 -2.550646 -3.108280 -0.746721 10 1 0 -5.033804 -2.900587 -1.139596 11 1 0 -4.595602 -2.566663 0.527124 12 1 0 -5.203056 -0.519803 -1.672193 13 6 0 -4.886660 1.668239 -0.240581 14 1 0 -4.774810 1.883438 -1.305930 15 1 0 -5.955372 1.678649 -0.008781 16 1 0 -4.423549 2.468673 0.336907 17 6 0 -4.405949 0.110718 1.647849 18 1 0 -3.753047 0.816988 2.166083 19 1 0 -5.428639 0.319322 1.973861 20 1 0 -4.162658 -0.897501 1.987019 21 6 0 -1.675351 -1.438559 1.075718 22 1 0 -0.669026 -1.736125 0.740991 23 1 0 -1.556739 -0.631699 1.795902 24 1 0 -2.100868 -2.330705 1.544561 25 6 0 -1.817348 1.431959 -0.003301 26 1 0 -2.347511 2.370409 -0.170130 27 1 0 -1.632821 1.371749 1.073121 28 6 0 -0.463465 1.487390 -0.756141 29 1 0 0.092798 0.562310 -0.576462 30 1 0 -0.672701 1.518595 -1.834416 31 6 0 1.581549 2.620165 0.219298 32 1 0 2.096127 3.567976 0.376794 33 6 0 0.392199 2.689548 -0.404542 34 6 0 -0.137253 4.025279 -0.860326 35 1 0 -1.100967 4.273126 -0.401056 36 1 0 0.556249 4.830849 -0.612643 37 1 0 -0.290292 4.037742 -1.945788 38 6 0 2.345068 1.431029 0.716944 39 1 0 1.813165 0.492250 0.529320 40 7 0 -8.325141 -1.676328 0.255121 41 1 0 -8.545354 -2.424724 -0.393074 42 1 0 -8.510313 -2.037610 1.185399 43 1 0 -9.010412 -0.946540 0.090414 44 1 0 -6.152622 -0.830571 -0.221790 45 1 0 2.450059 1.516195 1.805807 46 6 0 3.749679 1.343598 0.082975 47 1 0 3.642768 1.278197 -1.004427 48 1 0 4.283508 2.279989 0.291316 49 6 0 4.574804 0.182487 0.583978 50 6 0 5.016781 0.263620 2.017992 51 1 0 4.169741 0.171350 2.706843 52 1 0 5.744754 -0.501226 2.286708 53 1 0 5.476427 1.237966 2.213830 54 6 0 4.876528 -0.824645 -0.252536 55 1 0 4.541095 -0.753662 -1.285151 56 6 0 5.653506 -2.051695 0.066804 57 1 0 5.136185 -2.947492 -0.279502 58 1 0 5.869709 -2.162790 1.127253 59 17 0 7.252385 -2.070711 -0.785950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3861643 0.0730176 0.0651596 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.0091877563 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000043 0.000059 0.000002 Rot= 1.000000 0.000008 -0.000003 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96432730 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15801811D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78435071D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134422 0.001078541 -0.000158056 2 6 -0.000782620 -0.000724300 0.002119815 3 6 0.000303946 0.000248494 -0.000302186 4 6 0.001201831 -0.000363263 -0.000078456 5 6 0.000830462 0.000992219 -0.000078873 6 6 0.001117259 0.000872723 -0.000222082 7 1 0.000050463 -0.000186234 -0.001282466 8 1 0.000069848 -0.000012392 -0.000040631 9 1 0.000043517 -0.000145359 0.000052667 10 1 0.000058739 0.000019672 -0.000000499 11 1 0.000017518 0.000051503 -0.000089232 12 1 0.000057547 0.000048996 -0.000278716 13 6 0.000815304 0.000945183 -0.000596391 14 1 0.000116195 0.000042216 0.000154118 15 1 -0.000515957 -0.000075064 0.000042134 16 1 0.000075274 0.000182390 0.000069160 17 6 0.000861004 0.000955274 -0.000525049 18 1 0.000061541 0.000131028 -0.000042906 19 1 0.000126903 -0.000028979 0.000035046 20 1 0.000091645 0.000113256 -0.000065689 21 6 0.001563077 -0.000273100 -0.000269941 22 1 0.000393976 0.000122307 -0.000139433 23 1 0.000067249 -0.000131573 -0.000101458 24 1 0.000270757 0.000090379 -0.000071181 25 6 -0.001026325 -0.000339193 0.001005872 26 1 -0.000102821 0.000253652 -0.000095510 27 1 -0.000078105 -0.000004465 0.000020476 28 6 -0.001194920 -0.001064917 0.000832328 29 1 -0.000084789 0.000011059 0.000066972 30 1 -0.000033175 -0.000081365 0.000051990 31 6 -0.001728227 -0.000917056 -0.000555720 32 1 0.000020340 0.000126269 -0.000024951 33 6 -0.000248185 -0.000625148 0.000563754 34 6 -0.001076351 -0.000863717 0.000107891 35 1 -0.000025529 -0.000018131 0.000029330 36 1 -0.000239729 -0.000250863 -0.000071630 37 1 -0.000133732 -0.000107376 -0.000059990 38 6 -0.000657834 -0.000846896 -0.000257912 39 1 0.000009218 0.000087171 -0.000015224 40 7 0.000081951 0.000435221 0.000761808 41 1 -0.000118168 -0.000265683 -0.000161931 42 1 0.000088323 0.000113956 -0.000346852 43 1 -0.000034608 0.000174181 -0.000021629 44 1 0.000151354 0.000025765 -0.000052244 45 1 -0.000014477 -0.000017364 0.000142481 46 6 -0.000595518 -0.000438051 -0.000335802 47 1 0.000000455 0.000082808 0.000294162 48 1 -0.000014648 0.000061456 -0.000034712 49 6 -0.000316427 -0.000012090 0.000012377 50 6 -0.000270128 0.000107195 -0.000035479 51 1 0.000022281 0.000020497 -0.000014766 52 1 -0.000003907 0.000009419 0.000005524 53 1 -0.000011684 0.000019585 -0.000025442 54 6 -0.000034339 -0.000109496 0.000239287 55 1 -0.000101499 -0.000006404 -0.000193446 56 6 -0.000021034 0.000188106 0.000196112 57 1 -0.000004590 -0.000045667 0.000016587 58 1 -0.000023737 0.000005425 -0.000116911 59 17 -0.000209336 0.000338200 -0.000056496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119815 RMS 0.000468487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14937 NET REACTION COORDINATE UP TO THIS POINT = 17.44589 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.344772 0.292839 0.131812 2 6 0 -2.722111 0.288720 -0.482806 3 6 0 -2.410010 -1.066300 -0.141495 4 6 0 -3.015788 -2.142627 -0.937442 5 6 0 -4.520343 -2.179059 -0.494874 6 6 0 -5.120394 -0.794307 -0.616178 7 1 0 -2.922137 0.377981 -1.557017 8 1 0 -2.982110 -1.914593 -2.005628 9 1 0 -2.549156 -3.110776 -0.745554 10 1 0 -5.030570 -2.897193 -1.140131 11 1 0 -4.593050 -2.563125 0.526364 12 1 0 -5.197177 -0.516855 -1.674301 13 6 0 -4.885034 1.671674 -0.241589 14 1 0 -4.770819 1.888939 -1.306278 15 1 0 -5.955560 1.678337 -0.012773 16 1 0 -4.425733 2.472885 0.338237 17 6 0 -4.402637 0.114402 1.646297 18 1 0 -3.751019 0.822162 2.164489 19 1 0 -5.425072 0.320033 1.973453 20 1 0 -4.156368 -0.893301 1.984748 21 6 0 -1.668881 -1.438918 1.073707 22 1 0 -0.660575 -1.729760 0.734124 23 1 0 -1.551490 -0.632849 1.794597 24 1 0 -2.087687 -2.333812 1.542117 25 6 0 -1.821052 1.431235 -0.000052 26 1 0 -2.350518 2.370755 -0.172341 27 1 0 -1.638963 1.373735 1.077041 28 6 0 -0.467677 1.483715 -0.752641 29 1 0 0.088277 0.558913 -0.571135 30 1 0 -0.676910 1.512737 -1.830945 31 6 0 1.577631 2.617002 0.218608 32 1 0 2.092661 3.565276 0.374513 33 6 0 0.388763 2.686549 -0.403703 34 6 0 -0.141826 4.021557 -0.860305 35 1 0 -1.104290 4.270112 -0.398151 36 1 0 0.552556 4.826868 -0.615455 37 1 0 -0.297848 4.032700 -1.945507 38 6 0 2.342408 1.428400 0.716338 39 1 0 1.811376 0.489507 0.528370 40 7 0 -8.325173 -1.675188 0.255857 41 1 0 -8.548459 -2.424505 -0.391340 42 1 0 -8.510808 -2.034964 1.186167 43 1 0 -9.008013 -0.942931 0.090510 44 1 0 -6.148337 -0.827214 -0.224524 45 1 0 2.447028 1.512927 1.805215 46 6 0 3.747310 1.342534 0.082619 47 1 0 3.640935 1.277931 -1.004265 48 1 0 4.279978 2.279697 0.291298 49 6 0 4.573633 0.182303 0.583944 50 6 0 5.016024 0.264102 2.017807 51 1 0 4.169122 0.171986 2.707100 52 1 0 5.743863 -0.500637 2.286550 53 1 0 5.475835 1.238660 2.212789 54 6 0 4.875875 -0.824791 -0.252333 55 1 0 4.539821 -0.754216 -1.285030 56 6 0 5.653410 -2.051311 0.067113 57 1 0 5.136314 -2.947464 -0.278780 58 1 0 5.869840 -2.162175 1.127379 59 17 0 7.252117 -2.070188 -0.786013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3866584 0.0730573 0.0652011 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.5412635854 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000115 0.000014 -0.000094 Rot= 1.000000 0.000015 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96455196 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15796290D+03 **** Warning!!: The smallest alpha delta epsilon is 0.77714989D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887396 0.000793188 -0.000832840 2 6 -0.000984673 0.000583993 -0.001135144 3 6 0.001159828 -0.001615165 0.000608686 4 6 0.000976789 0.000093091 0.000097519 5 6 0.000982584 0.000908253 -0.000069652 6 6 0.000976900 0.000921081 -0.000446174 7 1 -0.000124681 0.000221172 0.001805969 8 1 0.000063324 -0.000050368 0.000043680 9 1 0.000115823 -0.000035861 0.000046086 10 1 -0.000007828 -0.000029462 -0.000074120 11 1 0.000005998 0.000046961 -0.000013063 12 1 0.000025176 0.000038315 -0.000058059 13 6 0.000064596 0.000967706 -0.000416453 14 1 0.000133699 -0.000006586 0.000135874 15 1 0.000220447 0.000012684 -0.000091627 16 1 0.000002952 0.000068856 0.000032655 17 6 0.001210484 0.000973989 -0.000377158 18 1 -0.000004501 0.000017054 -0.000032220 19 1 -0.000144297 0.000042581 -0.000006389 20 1 0.000107273 0.000060846 0.000020192 21 6 0.002205820 -0.000076180 -0.000915240 22 1 -0.000436986 0.000253376 0.000106420 23 1 0.000052495 -0.000001300 0.000048995 24 1 0.000162492 -0.000205973 -0.000027241 25 6 -0.001241465 0.000314644 0.000282482 26 1 0.000229482 -0.000643916 0.000251301 27 1 -0.000068540 0.000042095 -0.000105069 28 6 -0.000882829 -0.000735576 0.000993889 29 1 -0.000014580 -0.000030123 0.000082234 30 1 -0.000063801 -0.000077138 0.000028918 31 6 -0.000408148 -0.000568030 0.000014361 32 1 -0.000039984 -0.000096205 -0.000005947 33 6 -0.001377406 -0.000971722 -0.000043466 34 6 -0.001241863 -0.000948655 0.000156220 35 1 0.000133698 -0.000028099 -0.000086658 36 1 -0.000149978 -0.000079037 -0.000051210 37 1 -0.000128893 -0.000128730 0.000057692 38 6 -0.000676165 -0.000677570 -0.000305228 39 1 -0.000043971 -0.000084364 -0.000067930 40 7 -0.000043591 0.000173019 0.000010985 41 1 -0.000000376 0.000265519 0.000165637 42 1 0.000006744 0.000063414 0.000029361 43 1 0.000079049 -0.000040689 0.000016090 44 1 -0.000065899 0.000000022 -0.000018694 45 1 -0.000008947 0.000039505 0.000176268 46 6 -0.000528553 -0.000253452 0.000126372 47 1 -0.000039023 -0.000027066 -0.000092109 48 1 -0.000053836 -0.000026093 -0.000010691 49 6 -0.000372089 0.000042387 -0.000000042 50 6 -0.000399137 0.000224924 -0.000026236 51 1 0.000099763 0.000062481 -0.000081177 52 1 0.000080604 -0.000047246 0.000028953 53 1 -0.000048653 -0.000050703 -0.000002363 54 6 -0.000123992 -0.000100108 0.000027218 55 1 -0.000033570 -0.000029439 -0.000046990 56 6 -0.000019830 0.000089955 0.000092299 57 1 0.000007951 -0.000015049 0.000016905 58 1 0.000005212 0.000011119 -0.000011392 59 17 -0.000218496 0.000347673 -0.000052677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205820 RMS 0.000473660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14977 NET REACTION COORDINATE UP TO THIS POINT = 17.59565 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.341159 0.296628 0.129607 2 6 0 -2.726075 0.288538 -0.480486 3 6 0 -2.405704 -1.069135 -0.141124 4 6 0 -3.011540 -2.143001 -0.936699 5 6 0 -4.517144 -2.175575 -0.495020 6 6 0 -5.117219 -0.790759 -0.617793 7 1 0 -2.930305 0.383410 -1.547757 8 1 0 -2.977222 -1.915799 -2.005070 9 1 0 -2.546959 -3.112439 -0.743522 10 1 0 -5.026727 -2.894178 -1.140942 11 1 0 -4.591497 -2.559110 0.526005 12 1 0 -5.194191 -0.514855 -1.676951 13 6 0 -4.883895 1.675101 -0.242874 14 1 0 -4.766466 1.894025 -1.306753 15 1 0 -5.955568 1.678386 -0.017514 16 1 0 -4.428580 2.477215 0.340113 17 6 0 -4.399105 0.118186 1.644674 18 1 0 -3.748974 0.827363 2.162419 19 1 0 -5.422127 0.320668 1.972551 20 1 0 -4.149962 -0.888896 1.983089 21 6 0 -1.661074 -1.439762 1.071357 22 1 0 -0.653447 -1.726065 0.729613 23 1 0 -1.545606 -0.634925 1.793935 24 1 0 -2.074796 -2.339018 1.537835 25 6 0 -1.824442 1.430485 0.001684 26 1 0 -2.353705 2.368079 -0.167919 27 1 0 -1.642265 1.372823 1.078299 28 6 0 -0.471264 1.480855 -0.749548 29 1 0 0.084326 0.556228 -0.566057 30 1 0 -0.680212 1.507465 -1.828216 31 6 0 1.574646 2.614166 0.218075 32 1 0 2.089742 3.562334 0.373080 33 6 0 0.384847 2.683244 -0.402789 34 6 0 -0.146543 4.017695 -0.860016 35 1 0 -1.108237 4.267463 -0.398637 36 1 0 0.547460 4.823203 -0.616577 37 1 0 -0.303951 4.026321 -1.945262 38 6 0 2.339798 1.425742 0.715832 39 1 0 1.809810 0.486406 0.527053 40 7 0 -8.324910 -1.674166 0.256436 41 1 0 -8.550840 -2.421979 -0.390806 42 1 0 -8.510813 -2.033718 1.186397 43 1 0 -9.005765 -0.940129 0.091652 44 1 0 -6.145642 -0.824641 -0.226805 45 1 0 2.444006 1.511790 1.805562 46 6 0 3.745133 1.341473 0.082764 47 1 0 3.639080 1.277794 -1.003966 48 1 0 4.276792 2.279287 0.291637 49 6 0 4.572334 0.182136 0.583797 50 6 0 5.014831 0.264703 2.017548 51 1 0 4.168516 0.174257 2.706802 52 1 0 5.742950 -0.500110 2.287113 53 1 0 5.475033 1.239013 2.211859 54 6 0 4.875327 -0.825067 -0.252301 55 1 0 4.538166 -0.755572 -1.285320 56 6 0 5.653266 -2.051012 0.067575 57 1 0 5.136341 -2.947691 -0.277658 58 1 0 5.870212 -2.161487 1.127703 59 17 0 7.251738 -2.069747 -0.786082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3871582 0.0730966 0.0652412 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1913.0941635439 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000021 0.000034 0.000005 Rot= 1.000000 0.000005 -0.000002 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96475700 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15721973D+03 **** Warning!!: The smallest alpha delta epsilon is 0.76720125D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735832 0.000779438 0.000052412 2 6 -0.000220131 -0.000488378 0.002686746 3 6 0.000330026 0.000824738 -0.000232601 4 6 0.001227548 -0.000834100 -0.000117172 5 6 0.000613620 0.000760927 -0.000356114 6 6 0.000733252 0.000683279 -0.000704632 7 1 0.000048262 -0.000250628 -0.001960342 8 1 0.000035330 0.000005824 0.000071948 9 1 -0.000143672 0.000163695 -0.000093873 10 1 0.000098165 0.000127697 0.000087239 11 1 0.000046252 -0.000000194 0.000137952 12 1 0.000107936 0.000029901 0.000314196 13 6 -0.000156711 0.001048045 -0.000015869 14 1 0.000100512 0.000087619 0.000018369 15 1 0.000498297 0.000091970 -0.000178522 16 1 -0.000148689 -0.000272828 -0.000219385 17 6 0.000690062 0.000850401 -0.000483413 18 1 0.000043927 0.000085284 0.000025975 19 1 -0.000008847 0.000052891 -0.000011518 20 1 0.000127178 0.000041095 0.000025028 21 6 0.001498610 -0.000490933 -0.000412397 22 1 0.000314333 0.000108979 -0.000133460 23 1 0.000024743 0.000010249 0.000016242 24 1 0.000285354 0.000265014 -0.000146578 25 6 -0.000539147 -0.000923364 0.000815007 26 1 -0.000289023 0.000606586 -0.000222700 27 1 0.000000165 -0.000032151 0.000260782 28 6 -0.001020037 -0.000829372 0.000510727 29 1 -0.000039416 -0.000052566 0.000089569 30 1 0.000025093 -0.000056314 0.000108349 31 6 -0.000633974 -0.000652177 -0.000084535 32 1 0.000015948 0.000009197 0.000011518 33 6 -0.001022072 -0.000653028 0.000154141 34 6 -0.001059179 -0.001194148 -0.000270861 35 1 -0.000265902 -0.000059104 0.000211742 36 1 0.000065766 0.000111375 -0.000101171 37 1 -0.000008624 -0.000008190 0.000161824 38 6 -0.000532589 -0.000384457 0.000197319 39 1 -0.000037909 -0.000055630 0.000046046 40 7 0.000130368 0.000506242 -0.000046703 41 1 -0.000042225 -0.000093058 -0.000094758 42 1 -0.000040721 -0.000032653 0.000302143 43 1 0.000018648 0.000084530 0.000047986 44 1 0.000128256 0.000028674 -0.000043529 45 1 -0.000081982 -0.000186245 -0.000385203 46 6 -0.000572836 -0.000058359 0.000170526 47 1 -0.000049772 -0.000110252 -0.000259032 48 1 -0.000090372 -0.000087859 0.000037359 49 6 -0.000259214 -0.000160614 -0.000043434 50 6 0.000100086 0.000038497 -0.000143770 51 1 -0.000211310 -0.000050494 0.000141409 52 1 -0.000154634 0.000124123 -0.000047880 53 1 0.000027200 0.000074418 -0.000030105 54 6 -0.000407830 0.000049026 -0.000211283 55 1 0.000121863 -0.000011191 0.000313384 56 6 0.000011194 -0.000061958 0.000021219 57 1 0.000049173 0.000064457 0.000028676 58 1 0.000004201 0.000036576 0.000040911 59 17 -0.000220381 0.000339498 -0.000055907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686746 RMS 0.000452546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14863 NET REACTION COORDINATE UP TO THIS POINT = 17.74428 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.338264 0.299863 0.128527 2 6 0 -2.728316 0.288155 -0.477126 3 6 0 -2.403387 -1.068858 -0.140674 4 6 0 -3.006775 -2.144355 -0.937161 5 6 0 -4.513950 -2.172645 -0.495977 6 6 0 -5.113783 -0.787789 -0.619448 7 1 0 -2.921563 0.376811 -1.552757 8 1 0 -2.972234 -1.916121 -2.004956 9 1 0 -2.545352 -3.114212 -0.744159 10 1 0 -5.023520 -2.891095 -1.141236 11 1 0 -4.588244 -2.554808 0.526139 12 1 0 -5.188195 -0.510214 -1.676976 13 6 0 -4.883147 1.677948 -0.244344 14 1 0 -4.762941 1.898575 -1.308056 15 1 0 -5.952720 1.683080 -0.021903 16 1 0 -4.429105 2.478542 0.339013 17 6 0 -4.395974 0.122214 1.643495 18 1 0 -3.747404 0.833045 2.161178 19 1 0 -5.419726 0.323444 1.970878 20 1 0 -4.143838 -0.883952 1.983334 21 6 0 -1.653686 -1.439858 1.068816 22 1 0 -0.644444 -1.719020 0.722138 23 1 0 -1.540471 -0.635900 1.793180 24 1 0 -2.060935 -2.342168 1.533808 25 6 0 -1.827300 1.428947 0.005073 26 1 0 -2.356428 2.367322 -0.167659 27 1 0 -1.646504 1.373160 1.082407 28 6 0 -0.475123 1.476998 -0.746393 29 1 0 0.080181 0.552277 -0.559458 30 1 0 -0.683753 1.500934 -1.825030 31 6 0 1.571778 2.611729 0.217848 32 1 0 2.086963 3.560061 0.371706 33 6 0 0.380961 2.679860 -0.402082 34 6 0 -0.151717 4.013375 -0.859983 35 1 0 -1.112536 4.262925 -0.394809 36 1 0 0.543356 4.819760 -0.620229 37 1 0 -0.311959 4.021566 -1.944250 38 6 0 2.337231 1.423675 0.715259 39 1 0 1.807946 0.483769 0.526066 40 7 0 -8.324770 -1.672639 0.256927 41 1 0 -8.554479 -2.420629 -0.389046 42 1 0 -8.510930 -2.030147 1.188463 43 1 0 -9.002908 -0.936073 0.092668 44 1 0 -6.142436 -0.821833 -0.229974 45 1 0 2.440690 1.506786 1.803949 46 6 0 3.742521 1.340559 0.082464 47 1 0 3.636511 1.274549 -1.005331 48 1 0 4.273055 2.278428 0.291758 49 6 0 4.570823 0.181822 0.583884 50 6 0 5.013985 0.265344 2.017389 51 1 0 4.167160 0.174437 2.707126 52 1 0 5.741559 -0.499276 2.286898 53 1 0 5.474139 1.239961 2.210974 54 6 0 4.874146 -0.825287 -0.252089 55 1 0 4.538439 -0.755385 -1.284285 56 6 0 5.653380 -2.050944 0.067770 57 1 0 5.136801 -2.947677 -0.277106 58 1 0 5.870291 -2.160671 1.128061 59 17 0 7.251490 -2.069235 -0.786200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3876855 0.0731353 0.0652830 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1913.6172629669 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000135 0.000032 -0.000073 Rot= 1.000000 0.000015 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96494330 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15653942D+03 **** Warning!!: The smallest alpha delta epsilon is 0.76134192D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613800 0.000795311 -0.000563929 2 6 -0.000843564 -0.000237345 -0.001314127 3 6 0.000921925 -0.001231587 0.000293142 4 6 0.000662409 0.000674125 0.000237093 5 6 0.000867742 0.000811699 0.000169620 6 6 0.000891957 0.000585193 0.000119794 7 1 0.000006686 0.000153196 0.001623696 8 1 0.000034674 -0.000023441 -0.000186306 9 1 0.000212206 -0.000226652 0.000125449 10 1 -0.000051454 -0.000137846 -0.000062952 11 1 -0.000019968 0.000037311 -0.000230467 12 1 -0.000040451 0.000037397 -0.000535827 13 6 0.001302053 0.000610307 -0.001044164 14 1 0.000094772 -0.000095285 0.000271287 15 1 -0.001147298 -0.000183139 0.000209049 16 1 0.000278017 0.000505861 0.000297053 17 6 0.000408629 0.000844266 -0.000145645 18 1 -0.000005503 0.000079134 -0.000047899 19 1 0.000201600 -0.000094623 0.000021737 20 1 -0.000018426 0.000127444 -0.000062357 21 6 0.001917877 0.000006986 -0.000685872 22 1 -0.000345340 0.000228303 0.000105404 23 1 0.000066231 -0.000158665 -0.000062865 24 1 0.000208307 -0.000039144 -0.000053879 25 6 -0.000679607 0.000147758 0.000596967 26 1 0.000053502 -0.000009963 0.000026356 27 1 0.000001521 -0.000007406 -0.000029284 28 6 -0.000503154 -0.000995372 0.000916979 29 1 -0.000113004 0.000242821 -0.000093371 30 1 -0.000021465 -0.000076676 0.000034646 31 6 -0.001139483 -0.000566984 -0.000283005 32 1 -0.000019603 0.000002979 -0.000000377 33 6 -0.000384831 -0.000678404 0.000258717 34 6 -0.001149374 -0.000748733 0.000375499 35 1 0.000190483 -0.000028788 -0.000089585 36 1 -0.000186259 -0.000135375 -0.000038827 37 1 -0.000159840 -0.000130248 -0.000170946 38 6 -0.000684049 -0.000878724 -0.000483190 39 1 -0.000007118 0.000068573 -0.000088022 40 7 0.000065422 0.000196486 0.000548992 41 1 -0.000044017 0.000034701 0.000026147 42 1 0.000103341 0.000135426 -0.000336070 43 1 -0.000041669 0.000103762 -0.000038682 44 1 -0.000014845 -0.000044284 -0.000006660 45 1 0.000051058 0.000109079 0.000447042 46 6 -0.000609407 -0.000607499 -0.000505186 47 1 0.000039683 0.000165315 0.000511278 48 1 0.000041909 0.000135752 -0.000082314 49 6 -0.000314061 -0.000009538 0.000011376 50 6 -0.000534251 0.000175089 0.000019944 51 1 0.000168235 0.000069780 -0.000109694 52 1 0.000112778 -0.000078589 0.000039777 53 1 -0.000036259 -0.000019758 -0.000010294 54 6 0.000114366 -0.000167756 0.000471750 55 1 -0.000198999 -0.000017508 -0.000441654 56 6 -0.000107114 0.000251509 0.000116013 57 1 -0.000015997 -0.000073460 0.000002732 58 1 0.000020307 -0.000001349 -0.000018707 59 17 -0.000215076 0.000368583 -0.000055382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917877 RMS 0.000449871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14787 NET REACTION COORDINATE UP TO THIS POINT = 17.89215 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.335065 0.303938 0.126808 2 6 0 -2.730511 0.286420 -0.475722 3 6 0 -2.399443 -1.071260 -0.140621 4 6 0 -3.002818 -2.143952 -0.936712 5 6 0 -4.510764 -2.169325 -0.495925 6 6 0 -5.110256 -0.784693 -0.620732 7 1 0 -2.924067 0.378748 -1.546863 8 1 0 -2.967798 -1.917076 -2.005392 9 1 0 -2.543112 -3.115260 -0.742251 10 1 0 -5.019996 -2.888458 -1.141307 11 1 0 -4.586299 -2.551819 0.525267 12 1 0 -5.184598 -0.509298 -1.680350 13 6 0 -4.880778 1.681862 -0.245500 14 1 0 -4.757625 1.904001 -1.307967 15 1 0 -5.955572 1.679886 -0.026828 16 1 0 -4.432132 2.484966 0.342060 17 6 0 -4.394268 0.126023 1.642319 18 1 0 -3.747543 0.838777 2.160051 19 1 0 -5.417653 0.322471 1.971282 20 1 0 -4.138321 -0.879462 1.980803 21 6 0 -1.645816 -1.440420 1.066175 22 1 0 -0.636835 -1.713985 0.716793 23 1 0 -1.534051 -0.638033 1.791878 24 1 0 -2.046942 -2.346137 1.529819 25 6 0 -1.829941 1.428694 0.007397 26 1 0 -2.358405 2.367891 -0.169978 27 1 0 -1.651054 1.375062 1.085315 28 6 0 -0.477993 1.473592 -0.743070 29 1 0 0.077052 0.549928 -0.556267 30 1 0 -0.687027 1.495472 -1.821814 31 6 0 1.568114 2.608582 0.217451 32 1 0 2.083416 3.556844 0.370877 33 6 0 0.377781 2.676746 -0.401293 34 6 0 -0.156774 4.009354 -0.859593 35 1 0 -1.115466 4.259897 -0.391242 36 1 0 0.539700 4.816286 -0.624532 37 1 0 -0.322092 4.014617 -1.944127 38 6 0 2.334157 1.420527 0.714768 39 1 0 1.805720 0.480725 0.524653 40 7 0 -8.324460 -1.671474 0.257732 41 1 0 -8.556640 -2.419005 -0.387884 42 1 0 -8.511209 -2.028081 1.188718 43 1 0 -9.000484 -0.932750 0.092793 44 1 0 -6.139266 -0.819643 -0.232116 45 1 0 2.437654 1.504934 1.804552 46 6 0 3.739803 1.339115 0.082218 47 1 0 3.634319 1.275594 -1.004291 48 1 0 4.269263 2.278213 0.291331 49 6 0 4.569534 0.181531 0.583714 50 6 0 5.012756 0.265870 2.017105 51 1 0 4.166599 0.176391 2.707087 52 1 0 5.740582 -0.498726 2.287220 53 1 0 5.473305 1.240590 2.209576 54 6 0 4.873564 -0.825591 -0.251908 55 1 0 4.535685 -0.757255 -1.284938 56 6 0 5.652995 -2.050393 0.068337 57 1 0 5.136668 -2.947878 -0.275740 58 1 0 5.870874 -2.159696 1.128512 59 17 0 7.251003 -2.068528 -0.786285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3882142 0.0731770 0.0653265 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.1366697022 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000014 0.000041 -0.000040 Rot= 1.000000 0.000010 -0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96511218 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15714612D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75498047D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454532 0.000457073 -0.000017860 2 6 -0.000080186 0.000527561 0.001860039 3 6 0.000573845 0.000323257 0.000131697 4 6 0.000918439 -0.000807356 -0.000329791 5 6 0.000696048 0.000603316 -0.000268379 6 6 0.000444213 0.000751997 -0.000698726 7 1 -0.000062684 -0.000091408 -0.001043417 8 1 -0.000006978 -0.000002072 0.000224537 9 1 -0.000109583 0.000157266 -0.000091383 10 1 0.000060357 0.000066902 -0.000006993 11 1 0.000026585 -0.000001992 0.000219100 12 1 0.000050487 -0.000013123 0.000380400 13 6 -0.001257033 0.000874041 0.000341936 14 1 0.000095749 0.000072708 -0.000108409 15 1 0.001610284 0.000234455 -0.000367488 16 1 -0.000269624 -0.000525070 -0.000320642 17 6 0.000959361 0.000764081 -0.000383629 18 1 -0.000069240 -0.000045993 -0.000070634 19 1 -0.000262736 0.000092318 -0.000038867 20 1 0.000072837 0.000000370 0.000078150 21 6 0.001553549 -0.000234577 -0.000583977 22 1 0.000169117 0.000090374 -0.000087549 23 1 0.000015967 0.000115389 0.000076280 24 1 0.000139874 -0.000033910 -0.000020665 25 6 -0.000936111 0.000110985 0.000157473 26 1 0.000332623 -0.000745135 0.000290727 27 1 -0.000055429 0.000033904 -0.000150737 28 6 -0.000763353 -0.000368289 0.000435051 29 1 0.000168566 -0.000322543 0.000198204 30 1 0.000001068 -0.000005931 0.000057701 31 6 -0.000162879 -0.000504778 0.000156675 32 1 0.000051045 0.000041191 0.000025183 33 6 -0.001147714 -0.000696486 -0.000141077 34 6 -0.000901175 -0.000683032 -0.000249071 35 1 0.000068896 0.000020416 0.000014947 36 1 -0.000323829 -0.000248158 -0.000118477 37 1 -0.000006879 -0.000068616 0.000452460 38 6 -0.000458829 -0.000328058 0.000159856 39 1 -0.000069913 -0.000115263 0.000005933 40 7 0.000035893 0.000529085 -0.000129239 41 1 -0.000010165 0.000034017 -0.000000446 42 1 -0.000029627 -0.000013324 0.000249032 43 1 0.000112616 -0.000073733 0.000069207 44 1 0.000040745 -0.000008607 -0.000027605 45 1 -0.000064330 -0.000116884 -0.000296682 46 6 -0.000425007 -0.000027912 0.000425131 47 1 -0.000059959 -0.000163268 -0.000437851 48 1 -0.000100618 -0.000138083 0.000043993 49 6 -0.000395294 -0.000004257 -0.000052823 50 6 -0.000077801 0.000204003 -0.000091013 51 1 -0.000080280 -0.000006049 0.000037237 52 1 -0.000044056 0.000051645 -0.000009180 53 1 -0.000024262 -0.000045412 -0.000010780 54 6 -0.000423101 -0.000045468 -0.000403210 55 1 0.000153942 -0.000009243 0.000412971 56 6 0.000080179 -0.000114254 0.000109396 57 1 0.000057547 0.000068039 0.000034963 58 1 -0.000019316 0.000031648 -0.000033918 59 17 -0.000246373 0.000352247 -0.000057762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860039 RMS 0.000406657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14731 NET REACTION COORDINATE UP TO THIS POINT = 18.03946 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.333077 0.306455 0.125749 2 6 0 -2.733191 0.287722 -0.472231 3 6 0 -2.396493 -1.071081 -0.139985 4 6 0 -2.998437 -2.145151 -0.936980 5 6 0 -4.507326 -2.166506 -0.496568 6 6 0 -5.107793 -0.781805 -0.622371 7 1 0 -2.921704 0.376996 -1.547464 8 1 0 -2.963300 -1.917290 -2.004819 9 1 0 -2.541099 -3.116948 -0.742348 10 1 0 -5.016077 -2.886009 -1.141888 11 1 0 -4.583340 -2.547503 0.525654 12 1 0 -5.180695 -0.505877 -1.681100 13 6 0 -4.880412 1.683895 -0.247526 14 1 0 -4.753029 1.907456 -1.309931 15 1 0 -5.950453 1.686870 -0.032247 16 1 0 -4.431933 2.484526 0.340486 17 6 0 -4.390907 0.129694 1.641000 18 1 0 -3.745467 0.844237 2.157091 19 1 0 -5.415339 0.325239 1.969694 20 1 0 -4.132499 -0.874752 1.981448 21 6 0 -1.637094 -1.440531 1.063419 22 1 0 -0.626848 -1.706833 0.708933 23 1 0 -1.527316 -0.638868 1.790803 24 1 0 -2.031398 -2.350509 1.525888 25 6 0 -1.832411 1.427222 0.009558 26 1 0 -2.359981 2.363827 -0.161971 27 1 0 -1.652550 1.372178 1.086508 28 6 0 -0.481075 1.470398 -0.740478 29 1 0 0.073866 0.546208 -0.549072 30 1 0 -0.689357 1.489390 -1.819270 31 6 0 1.565461 2.606263 0.217507 32 1 0 2.080793 3.554788 0.370074 33 6 0 0.373999 2.673393 -0.400613 34 6 0 -0.162258 4.005113 -0.859285 35 1 0 -1.119999 4.256142 -0.389959 36 1 0 0.532643 4.811862 -0.625181 37 1 0 -0.329091 4.009060 -1.942384 38 6 0 2.331495 1.418217 0.714294 39 1 0 1.803688 0.477868 0.523210 40 7 0 -8.324062 -1.669466 0.258391 41 1 0 -8.560221 -2.416717 -0.386171 42 1 0 -8.510651 -2.024623 1.190467 43 1 0 -8.997338 -0.928383 0.094570 44 1 0 -6.136917 -0.818141 -0.234934 45 1 0 2.433954 1.500539 1.803514 46 6 0 3.737213 1.337919 0.082215 47 1 0 3.631799 1.272834 -1.005248 48 1 0 4.265494 2.277143 0.291755 49 6 0 4.567599 0.181158 0.583644 50 6 0 5.011472 0.266757 2.016872 51 1 0 4.165296 0.177935 2.707046 52 1 0 5.739145 -0.497729 2.287587 53 1 0 5.472184 1.241304 2.208542 54 6 0 4.872303 -0.826089 -0.251812 55 1 0 4.535197 -0.757613 -1.283928 56 6 0 5.653227 -2.050458 0.068758 57 1 0 5.137282 -2.948137 -0.274695 58 1 0 5.871110 -2.158786 1.128970 59 17 0 7.250683 -2.068032 -0.786387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3887653 0.0732167 0.0653692 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.7091530369 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000153 0.000011 -0.000025 Rot= 1.000000 0.000009 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96525828 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15844338D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74857784D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394206 0.000715316 -0.000424922 2 6 -0.000479626 -0.000923178 -0.000549386 3 6 0.000655816 -0.000533821 -0.000033720 4 6 0.000744668 0.000547665 0.000400826 5 6 0.000490659 0.000534392 -0.000042578 6 6 0.000819752 0.000149182 -0.000159920 7 1 0.000066112 0.000007801 0.000662044 8 1 0.000016564 0.000007598 -0.000197367 9 1 0.000074582 -0.000012765 0.000018318 10 1 -0.000004502 -0.000008452 0.000075206 11 1 -0.000002053 0.000010184 -0.000125885 12 1 -0.000002068 0.000032235 -0.000123719 13 6 0.001885653 0.000651809 -0.001031883 14 1 0.000027714 -0.000121761 0.000291974 15 1 -0.001741529 -0.000232043 0.000305390 16 1 0.000254511 0.000438581 0.000209589 17 6 -0.000020527 0.000691647 -0.000100622 18 1 0.000037077 0.000116285 0.000069948 19 1 0.000220346 -0.000072874 0.000006353 20 1 -0.000008016 0.000063742 -0.000032933 21 6 0.001632766 -0.000157913 -0.000654317 22 1 -0.000386937 0.000190835 0.000099807 23 1 0.000035704 -0.000128568 -0.000003112 24 1 0.000269530 0.000294622 -0.000218987 25 6 0.000312878 -0.001074934 0.000940532 26 1 -0.000597577 0.001365936 -0.000467796 27 1 0.000119810 -0.000088261 0.000403684 28 6 -0.000417873 -0.001074189 0.000637119 29 1 -0.000189043 0.000316161 -0.000145512 30 1 0.000030732 -0.000049336 -0.000049758 31 6 -0.000904621 -0.000399567 -0.000201716 32 1 -0.000017733 -0.000036230 0.000020305 33 6 -0.000325683 -0.000405939 0.000260967 34 6 -0.001112454 -0.001184824 0.000288522 35 1 -0.000155019 -0.000076374 0.000116690 36 1 0.000327846 0.000398758 -0.000039477 37 1 -0.000077224 -0.000016643 -0.000297052 38 6 -0.000586621 -0.000675803 -0.000275394 39 1 -0.000004048 0.000085258 -0.000038491 40 7 0.000130100 0.000218306 0.000315394 41 1 -0.000017316 0.000080267 0.000028786 42 1 0.000072005 0.000084372 -0.000129338 43 1 -0.000063585 0.000094424 -0.000033415 44 1 -0.000075731 -0.000002804 0.000040530 45 1 0.000044204 0.000034538 0.000215401 46 6 -0.000610301 -0.000333303 -0.000300303 47 1 0.000004665 0.000059963 0.000220120 48 1 0.000031318 0.000056755 -0.000035978 49 6 -0.000166718 -0.000189313 0.000047386 50 6 -0.000241577 0.000010006 -0.000102117 51 1 -0.000026453 0.000003396 0.000031293 52 1 -0.000033589 0.000025709 -0.000014386 53 1 0.000021351 0.000091553 -0.000016478 54 6 -0.000039526 -0.000091479 0.000406851 55 1 -0.000101134 -0.000031224 -0.000286209 56 6 -0.000109905 0.000230810 0.000080341 57 1 -0.000000961 -0.000064388 0.000005755 58 1 0.000017042 0.000004748 -0.000004621 59 17 -0.000217660 0.000373134 -0.000061741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885653 RMS 0.000425833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14729 NET REACTION COORDINATE UP TO THIS POINT = 18.18675 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.330680 0.310105 0.124263 2 6 0 -2.733590 0.285540 -0.470550 3 6 0 -2.392686 -1.072630 -0.140162 4 6 0 -2.994438 -2.144354 -0.936797 5 6 0 -4.504389 -2.163932 -0.496694 6 6 0 -5.104413 -0.779694 -0.623560 7 1 0 -2.919529 0.376143 -1.544618 8 1 0 -2.959523 -1.916279 -2.005020 9 1 0 -2.538631 -3.116879 -0.743076 10 1 0 -5.013080 -2.883788 -1.141253 11 1 0 -4.580605 -2.544331 0.525565 12 1 0 -5.176705 -0.503794 -1.682379 13 6 0 -4.877975 1.687760 -0.249057 14 1 0 -4.748568 1.911738 -1.310406 15 1 0 -5.953498 1.685201 -0.037208 16 1 0 -4.433649 2.490065 0.341604 17 6 0 -4.390020 0.133877 1.640162 18 1 0 -3.746998 0.850604 2.157025 19 1 0 -5.414690 0.325378 1.969015 20 1 0 -4.127619 -0.869638 1.980554 21 6 0 -1.629243 -1.440531 1.060207 22 1 0 -0.619512 -1.700979 0.702900 23 1 0 -1.521661 -0.640723 1.789864 24 1 0 -2.017730 -2.353239 1.520240 25 6 0 -1.833730 1.426161 0.013058 26 1 0 -2.361430 2.365977 -0.167144 27 1 0 -1.655993 1.374283 1.091402 28 6 0 -0.483623 1.466187 -0.737372 29 1 0 0.071081 0.542918 -0.545157 30 1 0 -0.692223 1.482643 -1.816494 31 6 0 1.562150 2.603662 0.217384 32 1 0 2.077371 3.552012 0.370098 33 6 0 0.370904 2.670343 -0.400046 34 6 0 -0.167783 4.000817 -0.858722 35 1 0 -1.123387 4.251802 -0.383754 36 1 0 0.529867 4.809591 -0.631801 37 1 0 -0.341038 4.002655 -1.941818 38 6 0 2.328379 1.415462 0.713763 39 1 0 1.801053 0.475308 0.521923 40 7 0 -8.323607 -1.667715 0.259200 41 1 0 -8.562492 -2.414054 -0.384968 42 1 0 -8.510354 -2.021948 1.191292 43 1 0 -8.994852 -0.924620 0.095491 44 1 0 -6.134252 -0.815957 -0.236758 45 1 0 2.431133 1.497674 1.803518 46 6 0 3.734080 1.336530 0.081744 47 1 0 3.628666 1.271124 -1.005552 48 1 0 4.261499 2.276424 0.290902 49 6 0 4.566061 0.180714 0.583705 50 6 0 5.010081 0.267294 2.016597 51 1 0 4.164026 0.179102 2.707239 52 1 0 5.737596 -0.497048 2.287667 53 1 0 5.470940 1.242283 2.207181 54 6 0 4.871308 -0.826461 -0.251418 55 1 0 4.533658 -0.759161 -1.284050 56 6 0 5.652872 -2.049958 0.069313 57 1 0 5.137346 -2.948456 -0.273342 58 1 0 5.871575 -2.157956 1.129330 59 17 0 7.250112 -2.067137 -0.786600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3893233 0.0732600 0.0654151 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.2073530922 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000013 0.000058 -0.000058 Rot= 1.000000 0.000015 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96539759 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15911190D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74489487D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387469 0.000313426 0.000052011 2 6 -0.000275200 0.000462490 0.000821036 3 6 0.000559692 0.000086949 0.000241706 4 6 0.000458901 -0.000258833 -0.000363102 5 6 0.000744883 0.000570279 0.000101800 6 6 0.000208238 0.000669408 -0.000032678 7 1 -0.000042291 0.000027709 -0.000310590 8 1 -0.000029834 -0.000008031 0.000054711 9 1 0.000053958 -0.000138655 0.000039538 10 1 -0.000011640 -0.000093756 -0.000083891 11 1 0.000001546 0.000000822 -0.000013690 12 1 -0.000016764 -0.000036875 -0.000137815 13 6 -0.001048836 0.000353851 0.000046121 14 1 0.000089454 0.000057378 -0.000166229 15 1 0.001269452 0.000123142 -0.000227011 16 1 -0.000088252 -0.000155381 -0.000087659 17 6 0.000503830 0.000620675 -0.000214338 18 1 -0.000088338 -0.000029151 -0.000094247 19 1 -0.000060005 0.000003272 -0.000030320 20 1 -0.000031422 0.000051730 0.000000622 21 6 0.001316035 0.000012785 -0.000425151 22 1 0.000215435 0.000057670 -0.000065469 23 1 0.000026956 -0.000024585 -0.000050454 24 1 0.000087753 -0.000163058 0.000081645 25 6 -0.000985752 0.000731640 -0.000055740 26 1 0.000573461 -0.001110554 0.000450544 27 1 -0.000052452 0.000057772 -0.000271372 28 6 -0.000240151 -0.000427265 0.000421929 29 1 0.000105387 -0.000044033 0.000033955 30 1 -0.000000432 0.000017050 0.000163318 31 6 -0.000469991 -0.000434405 0.000030583 32 1 0.000053279 0.000078246 0.000021670 33 6 -0.000572532 -0.000655299 -0.000036278 34 6 -0.000734572 -0.000292710 -0.000038304 35 1 0.000239822 0.000052535 -0.000077602 36 1 -0.000482697 -0.000446760 -0.000096038 37 1 -0.000042442 -0.000091818 0.000324487 38 6 -0.000429223 -0.000365216 0.000085312 39 1 -0.000047505 -0.000053015 -0.000013030 40 7 0.000155162 0.000569457 0.000182453 41 1 -0.000042356 -0.000124674 -0.000111587 42 1 0.000023013 0.000005500 0.000081953 43 1 0.000004845 0.000035916 0.000020117 44 1 0.000180553 -0.000063301 -0.000069323 45 1 -0.000032492 -0.000035851 -0.000122647 46 6 -0.000429920 -0.000395836 -0.000144833 47 1 0.000017868 0.000025535 0.000127502 48 1 -0.000012062 0.000015855 -0.000030083 49 6 -0.000406044 0.000008930 -0.000089478 50 6 -0.000259084 0.000219399 0.000024567 51 1 0.000042359 0.000022202 -0.000042949 52 1 0.000034470 -0.000005271 0.000014665 53 1 -0.000034957 -0.000071916 -0.000007825 54 6 -0.000205605 -0.000128337 -0.000075084 55 1 0.000007034 0.000006803 0.000095729 56 6 -0.000005142 -0.000077055 0.000052720 57 1 0.000056653 0.000069786 0.000024353 58 1 0.000014890 0.000029966 0.000045162 59 17 -0.000254405 0.000373464 -0.000055395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316035 RMS 0.000312567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14630 NET REACTION COORDINATE UP TO THIS POINT = 18.33305 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.328305 0.312771 0.123317 2 6 0 -2.736279 0.286299 -0.468169 3 6 0 -2.389599 -1.072921 -0.139718 4 6 0 -2.990540 -2.145103 -0.937173 5 6 0 -4.500629 -2.160974 -0.496733 6 6 0 -5.101701 -0.776925 -0.624700 7 1 0 -2.919037 0.375970 -1.543686 8 1 0 -2.955685 -1.917322 -2.005382 9 1 0 -2.536469 -3.118695 -0.741853 10 1 0 -5.009075 -2.881882 -1.141074 11 1 0 -4.577446 -2.541164 0.525361 12 1 0 -5.173494 -0.502577 -1.684624 13 6 0 -4.876685 1.689836 -0.251263 14 1 0 -4.743279 1.915072 -1.312385 15 1 0 -5.949451 1.689219 -0.042064 16 1 0 -4.433478 2.491535 0.340692 17 6 0 -4.388184 0.137422 1.639062 18 1 0 -3.746984 0.856140 2.155133 19 1 0 -5.413438 0.326540 1.967926 20 1 0 -4.123098 -0.865113 1.980325 21 6 0 -1.619760 -1.440815 1.057140 22 1 0 -0.608891 -1.693757 0.694720 23 1 0 -1.513405 -0.642026 1.787859 24 1 0 -2.000725 -2.357673 1.516757 25 6 0 -1.836005 1.425394 0.014600 26 1 0 -2.362046 2.363034 -0.160889 27 1 0 -1.657538 1.372471 1.092127 28 6 0 -0.485840 1.463545 -0.734960 29 1 0 0.069259 0.540984 -0.541986 30 1 0 -0.694509 1.478915 -1.813399 31 6 0 1.558893 2.600914 0.217789 32 1 0 2.074248 3.549464 0.370070 33 6 0 0.367668 2.667013 -0.399237 34 6 0 -0.173263 3.996423 -0.858093 35 1 0 -1.126520 4.248624 -0.380265 36 1 0 0.523851 4.804974 -0.634208 37 1 0 -0.350469 3.996143 -1.940031 38 6 0 2.325238 1.412568 0.713520 39 1 0 1.798316 0.472264 0.520703 40 7 0 -8.322729 -1.665312 0.260237 41 1 0 -8.565203 -2.412140 -0.382793 42 1 0 -8.509392 -2.017899 1.193157 43 1 0 -8.991437 -0.919721 0.096650 44 1 0 -6.131050 -0.815151 -0.239077 45 1 0 2.427554 1.493236 1.802999 46 6 0 3.730973 1.334728 0.081373 47 1 0 3.625851 1.270318 -1.005377 48 1 0 4.257355 2.275447 0.290350 49 6 0 4.563930 0.180141 0.583462 50 6 0 5.008583 0.268205 2.016338 51 1 0 4.162813 0.180851 2.707203 52 1 0 5.736218 -0.495964 2.287968 53 1 0 5.469686 1.243127 2.205764 54 6 0 4.870032 -0.827237 -0.251239 55 1 0 4.531670 -0.760553 -1.283587 56 6 0 5.652868 -2.049960 0.069998 57 1 0 5.137863 -2.948779 -0.271883 58 1 0 5.872163 -2.156622 1.130246 59 17 0 7.249625 -2.066282 -0.786653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3899011 0.0733043 0.0654623 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.7930410388 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000142 0.000012 -0.000034 Rot= 1.000000 0.000009 -0.000002 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96551891 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16037823D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73896315D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141926 0.000483036 -0.000313025 2 6 -0.000068167 -0.000433451 0.000263557 3 6 0.000635521 -0.000232859 -0.000092455 4 6 0.000785776 0.000064381 0.000255432 5 6 0.000295420 0.000192052 -0.000201949 6 6 0.000642993 0.000148934 -0.000507382 7 1 0.000002659 -0.000029006 0.000098964 8 1 0.000013043 0.000010604 0.000022260 9 1 -0.000070693 0.000219895 -0.000104903 10 1 0.000042590 0.000099432 0.000075934 11 1 0.000011186 0.000013254 0.000124721 12 1 0.000041987 0.000004408 0.000300507 13 6 0.000968422 0.000620396 -0.000444535 14 1 -0.000021918 -0.000088206 0.000128987 15 1 -0.000760277 -0.000079546 0.000085056 16 1 0.000028851 0.000036738 -0.000035593 17 6 0.000200441 0.000584386 -0.000066710 18 1 -0.000039100 0.000000280 -0.000012729 19 1 0.000031109 -0.000017142 -0.000045051 20 1 -0.000010550 0.000010013 0.000008951 21 6 0.001317486 -0.000148872 -0.000749013 22 1 -0.000339592 0.000127868 0.000049975 23 1 0.000009612 0.000038424 0.000105619 24 1 0.000187952 0.000222696 -0.000188880 25 6 0.000359007 -0.000908791 0.000631250 26 1 -0.000370131 0.000818520 -0.000276194 27 1 0.000043134 -0.000072575 0.000236195 28 6 -0.000569635 -0.000526687 0.000397446 29 1 0.000040689 -0.000235854 0.000095023 30 1 -0.000031694 0.000001357 -0.000318572 31 6 -0.000243265 -0.000234002 0.000097489 32 1 0.000003885 -0.000028075 0.000028502 33 6 -0.000543085 -0.000220233 0.000038883 34 6 -0.000724398 -0.000668981 0.000100875 35 1 -0.000102025 -0.000013148 0.000072439 36 1 0.000067490 0.000118727 -0.000066916 37 1 -0.000040933 -0.000032636 0.000013222 38 6 -0.000430563 -0.000455937 -0.000185759 39 1 -0.000019969 0.000003108 -0.000029841 40 7 0.000026630 0.000275206 0.000065146 41 1 0.000028866 0.000233796 0.000135580 42 1 0.000041042 0.000074472 -0.000049420 43 1 0.000055487 -0.000099961 0.000015919 44 1 -0.000256469 0.000011531 0.000114658 45 1 0.000024971 0.000039017 0.000132697 46 6 -0.000415006 -0.000053549 0.000228318 47 1 -0.000052506 -0.000111623 -0.000274450 48 1 -0.000038524 -0.000082547 0.000026145 49 6 -0.000199087 -0.000143506 0.000019295 50 6 -0.000219050 0.000063729 -0.000140444 51 1 -0.000015892 0.000008449 0.000021390 52 1 -0.000023289 0.000027940 -0.000004047 53 1 -0.000008271 0.000026581 -0.000010688 54 6 -0.000219372 -0.000083065 0.000068343 55 1 0.000017106 -0.000029295 0.000027637 56 6 0.000020702 0.000151488 0.000184176 57 1 0.000009376 -0.000070510 0.000014508 58 1 -0.000021033 0.000000794 -0.000105902 59 17 -0.000240866 0.000368544 -0.000060643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317486 RMS 0.000282919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14775 NET REACTION COORDINATE UP TO THIS POINT = 18.48080 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.327146 0.315827 0.121893 2 6 0 -2.735889 0.285627 -0.465227 3 6 0 -2.385000 -1.073722 -0.140001 4 6 0 -2.985940 -2.144273 -0.937151 5 6 0 -4.497310 -2.159191 -0.496661 6 6 0 -5.099105 -0.775308 -0.625809 7 1 0 -2.916422 0.375574 -1.541131 8 1 0 -2.952353 -1.914597 -2.004908 9 1 0 -2.533130 -3.117974 -0.744706 10 1 0 -5.005481 -2.880338 -1.140247 11 1 0 -4.573983 -2.537649 0.526519 12 1 0 -5.170358 -0.500504 -1.684790 13 6 0 -4.875304 1.692955 -0.253406 14 1 0 -4.739688 1.917742 -1.313872 15 1 0 -5.950562 1.690478 -0.047384 16 1 0 -4.434471 2.494898 0.339821 17 6 0 -4.386917 0.141464 1.637878 18 1 0 -3.747684 0.862052 2.153335 19 1 0 -5.412697 0.327606 1.966686 20 1 0 -4.118856 -0.860111 1.979801 21 6 0 -1.611360 -1.440586 1.053343 22 1 0 -0.601428 -1.688370 0.688358 23 1 0 -1.507725 -0.643560 1.787117 24 1 0 -1.987345 -2.360106 1.510204 25 6 0 -1.836116 1.423814 0.018230 26 1 0 -2.361756 2.363419 -0.161617 27 1 0 -1.658583 1.372505 1.096452 28 6 0 -0.488091 1.458546 -0.732513 29 1 0 0.066733 0.535590 -0.535056 30 1 0 -0.696429 1.470050 -1.812241 31 6 0 1.556135 2.598884 0.217870 32 1 0 2.071169 3.547381 0.370712 33 6 0 0.364360 2.663988 -0.398947 34 6 0 -0.179396 3.992495 -0.857451 35 1 0 -1.131121 4.244546 -0.375952 36 1 0 0.518123 4.801938 -0.637837 37 1 0 -0.360892 3.990579 -1.938646 38 6 0 2.322211 1.410153 0.713141 39 1 0 1.795446 0.469918 0.519974 40 7 0 -8.321970 -1.662460 0.261165 41 1 0 -8.566501 -2.407054 -0.382586 42 1 0 -8.508128 -2.015624 1.193614 43 1 0 -8.989213 -0.915598 0.099520 44 1 0 -6.129462 -0.813583 -0.239681 45 1 0 2.424995 1.491357 1.803221 46 6 0 3.727609 1.333036 0.081103 47 1 0 3.622214 1.266540 -1.006435 48 1 0 4.253357 2.273900 0.289681 49 6 0 4.561637 0.179411 0.583524 50 6 0 5.006548 0.268847 2.015949 51 1 0 4.161119 0.182689 2.707291 52 1 0 5.734039 -0.495237 2.288505 53 1 0 5.467942 1.243882 2.204251 54 6 0 4.868322 -0.827966 -0.250813 55 1 0 4.529991 -0.762047 -1.283077 56 6 0 5.652730 -2.049731 0.070759 57 1 0 5.138281 -2.949605 -0.270114 58 1 0 5.872701 -2.156048 1.130566 59 17 0 7.248916 -2.065215 -0.786986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3904955 0.0733518 0.0655121 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.3210273420 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000040 0.000030 -0.000029 Rot= 1.000000 0.000012 -0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96562120 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16041284D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73586023D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470383 0.000218266 0.000048067 2 6 -0.000484628 -0.000295925 0.000052927 3 6 0.000197925 0.000368058 0.000068889 4 6 0.000102000 0.000184529 -0.000313432 5 6 0.000532246 0.000590159 0.000265856 6 6 0.000093556 0.000233497 0.000314532 7 1 0.000038577 0.000053221 0.000036099 8 1 -0.000014787 -0.000026918 -0.000081780 9 1 0.000144723 -0.000306738 0.000101074 10 1 -0.000006515 -0.000117712 -0.000059557 11 1 0.000026688 0.000011530 -0.000174811 12 1 -0.000050693 -0.000019677 -0.000242492 13 6 -0.000287292 0.000090796 -0.000143428 14 1 0.000028480 0.000054998 -0.000172386 15 1 0.000432051 0.000036790 -0.000074604 16 1 0.000012224 0.000046577 -0.000006885 17 6 0.000000028 0.000418436 -0.000151985 18 1 0.000016742 0.000089991 0.000050936 19 1 0.000013413 0.000015624 -0.000009234 20 1 0.000002166 -0.000012245 -0.000002823 21 6 0.000928113 0.000137819 -0.000008919 22 1 0.000397391 0.000011719 -0.000104580 23 1 0.000061203 -0.000154830 -0.000193197 24 1 0.000070892 -0.000154842 0.000072513 25 6 -0.000570534 0.000358130 0.000123598 26 1 0.000236622 -0.000449299 0.000230014 27 1 0.000033298 0.000026017 -0.000136760 28 6 0.000274746 -0.000498901 0.000231850 29 1 -0.000110762 0.000405254 -0.000181862 30 1 0.000043411 0.000018191 0.000442888 31 6 -0.000747133 -0.000312860 -0.000121715 32 1 0.000015910 0.000045291 0.000014610 33 6 -0.000107006 -0.000517508 0.000070552 34 6 -0.000725072 -0.000729999 0.000148498 35 1 0.000063633 -0.000010293 0.000001733 36 1 0.000045141 0.000078429 -0.000023415 37 1 -0.000059674 -0.000036153 -0.000004008 38 6 -0.000349825 -0.000190458 0.000287462 39 1 -0.000020015 0.000000516 0.000028644 40 7 0.000333352 0.000657265 0.000209237 41 1 -0.000074570 -0.000252202 -0.000197250 42 1 0.000014366 -0.000073866 0.000180930 43 1 -0.000109098 0.000159428 -0.000028845 44 1 0.000364139 -0.000085794 -0.000189397 45 1 -0.000058376 -0.000076348 -0.000271777 46 6 -0.000401959 -0.000388867 -0.000437076 47 1 0.000020796 0.000085624 0.000315013 48 1 0.000019000 0.000064561 -0.000054053 49 6 -0.000273349 -0.000096876 0.000004084 50 6 -0.000091720 0.000037637 0.000016378 51 1 -0.000062083 -0.000007024 0.000025603 52 1 -0.000048655 0.000061166 -0.000029094 53 1 0.000001947 0.000016842 -0.000021341 54 6 -0.000060841 -0.000234443 0.000141678 55 1 -0.000027818 -0.000024354 -0.000049658 56 6 -0.000150162 -0.000029941 -0.000094310 57 1 0.000085175 0.000096791 0.000029237 58 1 0.000033641 0.000048177 0.000118075 59 17 -0.000261414 0.000382742 -0.000050303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928113 RMS 0.000234568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14863 NET REACTION COORDINATE UP TO THIS POINT = 18.62943 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.323678 0.318238 0.121220 2 6 0 -2.738159 0.284241 -0.464486 3 6 0 -2.383303 -1.074104 -0.139856 4 6 0 -2.983354 -2.144621 -0.937885 5 6 0 -4.494043 -2.156123 -0.496430 6 6 0 -5.095679 -0.773279 -0.626259 7 1 0 -2.915934 0.374909 -1.540256 8 1 0 -2.949372 -1.916253 -2.006114 9 1 0 -2.531826 -3.119671 -0.743286 10 1 0 -5.002248 -2.878422 -1.139469 11 1 0 -4.570431 -2.535219 0.525988 12 1 0 -5.166655 -0.499740 -1.686317 13 6 0 -4.872697 1.694759 -0.256248 14 1 0 -4.734878 1.919888 -1.316661 15 1 0 -5.947195 1.693377 -0.051803 16 1 0 -4.432628 2.497078 0.337089 17 6 0 -4.386576 0.145283 1.637598 18 1 0 -3.750723 0.868316 2.154972 19 1 0 -5.413790 0.328488 1.964301 20 1 0 -4.115085 -0.855253 1.980647 21 6 0 -1.601827 -1.440765 1.050226 22 1 0 -0.589970 -1.679947 0.679082 23 1 0 -1.498719 -0.644739 1.784066 24 1 0 -1.969515 -2.364655 1.506802 25 6 0 -1.838148 1.422082 0.019788 26 1 0 -2.362997 2.360754 -0.157217 27 1 0 -1.659752 1.369638 1.097182 28 6 0 -0.489590 1.457103 -0.730438 29 1 0 0.066173 0.536029 -0.536482 30 1 0 -0.699681 1.470231 -1.807963 31 6 0 1.552518 2.596341 0.218800 32 1 0 2.067553 3.544902 0.371701 33 6 0 0.361838 2.661045 -0.398113 34 6 0 -0.184092 3.987798 -0.856228 35 1 0 -1.132105 4.241406 -0.368180 36 1 0 0.516256 4.798702 -0.644507 37 1 0 -0.373576 3.983678 -1.936716 38 6 0 2.318814 1.407524 0.713233 39 1 0 1.792129 0.467326 0.519407 40 7 0 -8.320674 -1.659488 0.262474 41 1 0 -8.569528 -2.405634 -0.379223 42 1 0 -8.506364 -2.010514 1.196329 43 1 0 -8.985654 -0.910114 0.100327 44 1 0 -6.125316 -0.813135 -0.242791 45 1 0 2.421489 1.486214 1.802475 46 6 0 3.723955 1.331170 0.080149 47 1 0 3.618014 1.265279 -1.006591 48 1 0 4.248965 2.272973 0.287633 49 6 0 4.559599 0.178707 0.583439 50 6 0 5.005061 0.269696 2.015757 51 1 0 4.159588 0.183486 2.707508 52 1 0 5.732652 -0.493951 2.288184 53 1 0 5.466385 1.245151 2.202717 54 6 0 4.867363 -0.829032 -0.250286 55 1 0 4.528738 -0.764174 -1.282678 56 6 0 5.652481 -2.049643 0.071492 57 1 0 5.138833 -2.949765 -0.268719 58 1 0 5.873207 -2.154465 1.131688 59 17 0 7.248213 -2.063928 -0.787075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3910755 0.0733983 0.0655622 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.9418667178 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000129 0.000031 -0.000063 Rot= 1.000000 0.000012 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96569858 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16201459D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73150913D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342881 0.000243396 -0.000171563 2 6 0.000161591 0.000694465 0.000795528 3 6 0.001134893 -0.000866776 0.000114428 4 6 0.000784896 -0.000292683 0.000227602 5 6 0.000283124 -0.000306076 -0.000192389 6 6 0.000422256 0.000391467 -0.000476249 7 1 -0.000072217 -0.000062659 -0.000338442 8 1 -0.000005366 0.000045656 0.000095209 9 1 -0.000129639 0.000332611 -0.000136734 10 1 0.000016423 0.000109470 0.000065657 11 1 -0.000016887 0.000023221 0.000213770 12 1 0.000081213 0.000001283 0.000185167 13 6 0.000410947 0.000310536 -0.000216701 14 1 -0.000012817 -0.000086441 -0.000023742 15 1 -0.000207696 -0.000072532 0.000017764 16 1 -0.000003773 0.000081574 -0.000001703 17 6 0.000228291 0.000495532 0.000036283 18 1 -0.000132010 -0.000113358 -0.000222172 19 1 0.000161692 -0.000082883 -0.000091874 20 1 -0.000097282 0.000068848 -0.000002724 21 6 0.001095421 -0.000349455 -0.001166723 22 1 -0.000755525 0.000152474 0.000149854 23 1 -0.000017959 0.000156164 0.000270268 24 1 0.000220579 0.000330169 -0.000207905 25 6 0.000455142 -0.000564438 0.000201630 26 1 -0.000187792 0.000429009 -0.000130212 27 1 -0.000012068 -0.000072372 0.000320528 28 6 -0.000732729 -0.000233254 0.000424713 29 1 0.000200424 -0.000628118 0.000197804 30 1 -0.000080235 -0.000012913 -0.000777211 31 6 0.000216057 -0.000154353 0.000296982 32 1 0.000023623 0.000005238 0.000016193 33 6 -0.000526506 -0.000084709 0.000016670 34 6 -0.000234361 0.000471021 -0.000178468 35 1 0.000094681 0.000060697 -0.000040267 36 1 -0.000549845 -0.000543383 -0.000100763 37 1 -0.000009170 -0.000095742 0.000411917 38 6 -0.000350746 -0.000421468 -0.000313776 39 1 -0.000005997 -0.000001249 -0.000050448 40 7 -0.000057389 0.000156417 0.000039240 41 1 0.000083049 0.000373450 0.000224684 42 1 0.000051970 0.000143453 -0.000155240 43 1 0.000096401 -0.000187452 0.000046815 44 1 -0.000474392 0.000037348 0.000283066 45 1 0.000057438 0.000119881 0.000342359 46 6 -0.000227654 -0.000197492 0.000230921 47 1 -0.000015752 -0.000115492 -0.000167999 48 1 -0.000041279 -0.000066781 0.000016724 49 6 -0.000294326 -0.000090496 -0.000169848 50 6 -0.000375813 0.000161693 -0.000064521 51 1 0.000116249 0.000049748 -0.000070112 52 1 0.000078502 -0.000040313 0.000051678 53 1 -0.000057229 -0.000061152 0.000006233 54 6 -0.000353292 0.000101835 0.000001628 55 1 -0.000022742 0.000003565 0.000040209 56 6 0.000182039 0.000049704 0.000324072 57 1 -0.000015457 -0.000125936 0.000007642 58 1 -0.000018114 -0.000026398 -0.000144222 59 17 -0.000219961 0.000356447 -0.000061233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166723 RMS 0.000302732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14843 NET REACTION COORDINATE UP TO THIS POINT = 18.77786 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.324781 0.320157 0.120071 2 6 0 -2.738237 0.286408 -0.460879 3 6 0 -2.376909 -1.075287 -0.140611 4 6 0 -2.978329 -2.144716 -0.937632 5 6 0 -4.490489 -2.155893 -0.495600 6 6 0 -5.094796 -0.772378 -0.627176 7 1 0 -2.913552 0.375525 -1.538832 8 1 0 -2.946628 -1.914210 -2.005379 9 1 0 -2.527633 -3.119712 -0.745784 10 1 0 -4.998351 -2.878741 -1.137534 11 1 0 -4.566586 -2.532157 0.528340 12 1 0 -5.164321 -0.499469 -1.687076 13 6 0 -4.872024 1.696454 -0.258436 14 1 0 -4.731950 1.920867 -1.318770 15 1 0 -5.947341 1.694838 -0.056542 16 1 0 -4.433468 2.499253 0.335753 17 6 0 -4.385790 0.148262 1.636072 18 1 0 -3.750294 0.872943 2.149901 19 1 0 -5.412115 0.329260 1.964554 20 1 0 -4.112376 -0.851511 1.979430 21 6 0 -1.592914 -1.441403 1.045404 22 1 0 -0.583352 -1.676844 0.671618 23 1 0 -1.491260 -0.647046 1.782224 24 1 0 -1.956165 -2.367000 1.500273 25 6 0 -1.837548 1.422283 0.022559 26 1 0 -2.361918 2.362268 -0.156866 27 1 0 -1.659941 1.371302 1.101091 28 6 0 -0.491249 1.452935 -0.728937 29 1 0 0.063982 0.530816 -0.529895 30 1 0 -0.700346 1.461338 -1.809024 31 6 0 1.550423 2.594898 0.219187 32 1 0 2.064998 3.543445 0.373046 33 6 0 0.359201 2.658924 -0.397851 34 6 0 -0.189685 3.985619 -0.855580 35 1 0 -1.136288 4.238942 -0.364801 36 1 0 0.508885 4.795314 -0.645171 37 1 0 -0.382533 3.979595 -1.934615 38 6 0 2.316244 1.405412 0.713264 39 1 0 1.789481 0.465417 0.519202 40 7 0 -8.319799 -1.655662 0.263693 41 1 0 -8.570433 -2.399493 -0.378805 42 1 0 -8.505143 -2.006914 1.197269 43 1 0 -8.983021 -0.904604 0.103326 44 1 0 -6.125631 -0.812627 -0.242092 45 1 0 2.419239 1.485210 1.803368 46 6 0 3.720992 1.329004 0.080074 47 1 0 3.614602 1.261976 -1.006861 48 1 0 4.245572 2.271017 0.286850 49 6 0 4.556797 0.177674 0.583151 50 6 0 5.002781 0.270352 2.015251 51 1 0 4.157878 0.186396 2.707156 52 1 0 5.730245 -0.493270 2.289508 53 1 0 5.464565 1.245711 2.200877 54 6 0 4.864556 -0.830110 -0.250003 55 1 0 4.524386 -0.766326 -1.282075 56 6 0 5.652481 -2.049918 0.072623 57 1 0 5.139451 -2.951478 -0.266042 58 1 0 5.874339 -2.153917 1.132459 59 17 0 7.247466 -2.062916 -0.787296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3915283 0.0734441 0.0656057 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1917.2583091402 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000060 0.000013 -0.000014 Rot= 1.000000 0.000013 -0.000000 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96576678 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16147791D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72819008D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908422 0.000224857 -0.000164265 2 6 -0.000105665 -0.001937663 -0.000415439 3 6 -0.000679314 0.001413169 -0.000260624 4 6 0.000029712 0.000291100 -0.000267557 5 6 0.000270486 0.000809328 0.000269917 6 6 0.000245415 -0.000325906 0.000218246 7 1 0.000078563 0.000074450 0.000592813 8 1 -0.000003228 -0.000060463 -0.000035856 9 1 0.000072174 -0.000160438 0.000019417 10 1 -0.000012480 -0.000142259 -0.000056148 11 1 0.000033007 -0.000029967 -0.000137069 12 1 -0.000118521 -0.000022531 -0.000031621 13 6 -0.000137142 0.000328802 -0.000233864 14 1 -0.000030441 -0.000030978 0.000015487 15 1 -0.000038117 0.000052009 -0.000024174 16 1 -0.000029916 -0.000056409 -0.000079632 17 6 0.000069312 0.000171448 -0.000174401 18 1 0.000102409 0.000123818 0.000195195 19 1 -0.000267245 0.000087718 0.000061140 20 1 0.000056993 -0.000011248 0.000033208 21 6 0.000693931 0.000229576 0.000153492 22 1 0.000527576 -0.000074840 -0.000118236 23 1 0.000068237 -0.000065549 -0.000118418 24 1 0.000025642 -0.000153727 -0.000005876 25 6 -0.000471683 0.000207727 0.000374226 26 1 0.000227739 -0.000257071 0.000133008 27 1 0.000040252 -0.000001583 -0.000303080 28 6 0.000213690 -0.000324917 -0.000210262 29 1 -0.000113961 0.000313675 -0.000119241 30 1 0.000082606 0.000083630 0.000696557 31 6 -0.000457029 -0.000233550 -0.000014231 32 1 0.000043473 0.000056165 0.000019468 33 6 -0.000189768 -0.000285466 -0.000092784 34 6 -0.000830996 -0.001102308 0.000285663 35 1 0.000029977 -0.000035887 -0.000016277 36 1 0.000480715 0.000574895 0.000009650 37 1 -0.000013882 0.000026035 -0.000084965 38 6 -0.000302763 -0.000040740 0.000269025 39 1 -0.000031737 -0.000004952 0.000029879 40 7 0.000192221 0.000697539 0.000288878 41 1 -0.000063899 -0.000144932 -0.000111330 42 1 0.000028858 -0.000010730 -0.000018545 43 1 0.000014000 -0.000050105 0.000001721 44 1 0.000453473 -0.000114180 -0.000274355 45 1 -0.000018621 -0.000047670 -0.000252214 46 6 -0.000444717 -0.000055499 -0.000191141 47 1 -0.000008991 -0.000015252 0.000010781 48 1 0.000022793 0.000014780 -0.000011202 49 6 -0.000112676 -0.000111695 0.000263606 50 6 0.000041515 -0.000000641 -0.000121377 51 1 -0.000161640 -0.000039912 0.000104158 52 1 -0.000096643 0.000093559 -0.000065902 53 1 0.000011683 0.000024430 -0.000035042 54 6 0.000064440 -0.000573107 0.000008727 55 1 0.000081835 -0.000068430 0.000105515 56 6 -0.000280066 0.000136101 -0.000092370 57 1 0.000117003 0.000106583 0.000039703 58 1 -0.000018351 0.000069826 -0.000011448 59 17 -0.000288660 0.000379383 -0.000050535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937663 RMS 0.000310256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14544 NET REACTION COORDINATE UP TO THIS POINT = 18.92331 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.320411 0.322316 0.118974 2 6 0 -2.737341 0.281712 -0.460714 3 6 0 -2.377738 -1.073992 -0.140059 4 6 0 -2.976888 -2.143669 -0.938983 5 6 0 -4.487965 -2.153189 -0.495259 6 6 0 -5.090711 -0.771573 -0.627442 7 1 0 -2.912390 0.374308 -1.535916 8 1 0 -2.944734 -1.912768 -2.006532 9 1 0 -2.526553 -3.119295 -0.748417 10 1 0 -4.996031 -2.877493 -1.135939 11 1 0 -4.561948 -2.529621 0.528687 12 1 0 -5.161711 -0.499232 -1.687751 13 6 0 -4.871587 1.698718 -0.261417 14 1 0 -4.728473 1.921934 -1.321659 15 1 0 -5.947685 1.697174 -0.062481 16 1 0 -4.434692 2.502896 0.332394 17 6 0 -4.383713 0.151868 1.635587 18 1 0 -3.751476 0.879033 2.151412 19 1 0 -5.412424 0.330744 1.961092 20 1 0 -4.107118 -0.846572 1.980356 21 6 0 -1.585303 -1.440659 1.042105 22 1 0 -0.574003 -1.667799 0.661153 23 1 0 -1.484399 -0.647966 1.780102 24 1 0 -1.941100 -2.370976 1.494466 25 6 0 -1.838169 1.419036 0.024911 26 1 0 -2.361168 2.358551 -0.151686 27 1 0 -1.659717 1.366271 1.102181 28 6 0 -0.492191 1.449929 -0.726926 29 1 0 0.063133 0.528360 -0.527188 30 1 0 -0.702620 1.458382 -1.804916 31 6 0 1.548154 2.593561 0.219968 32 1 0 2.062283 3.542420 0.374288 33 6 0 0.356900 2.656413 -0.397311 34 6 0 -0.195074 3.981548 -0.854067 35 1 0 -1.138788 4.235305 -0.357951 36 1 0 0.505671 4.793898 -0.651476 37 1 0 -0.395846 3.973538 -1.932271 38 6 0 2.313375 1.404011 0.713691 39 1 0 1.785919 0.464081 0.520204 40 7 0 -8.318517 -1.652170 0.265169 41 1 0 -8.573061 -2.394820 -0.377195 42 1 0 -8.502163 -2.004256 1.198312 43 1 0 -8.980532 -0.900049 0.107601 44 1 0 -6.120445 -0.812844 -0.244246 45 1 0 2.417188 1.483153 1.803474 46 6 0 3.717081 1.327190 0.079097 47 1 0 3.608981 1.257527 -1.007984 48 1 0 4.241407 2.269784 0.283753 49 6 0 4.555016 0.176728 0.583497 50 6 0 5.000712 0.271350 2.015189 51 1 0 4.155260 0.187879 2.707282 52 1 0 5.727721 -0.491940 2.290138 53 1 0 5.462348 1.247082 2.199427 54 6 0 4.864076 -0.831590 -0.249149 55 1 0 4.524146 -0.768645 -1.280935 56 6 0 5.652217 -2.049653 0.073345 57 1 0 5.140181 -2.951934 -0.264293 58 1 0 5.874854 -2.152462 1.133107 59 17 0 7.246672 -2.061573 -0.787643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3921191 0.0734898 0.0656558 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1917.9646542115 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000071 0.000032 -0.000048 Rot= 1.000000 0.000010 -0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96580819 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16235363D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72811647D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922018 0.000182320 0.000034900 2 6 -0.000528039 0.003121702 0.000924266 3 6 0.001773354 -0.002680644 0.000039406 4 6 0.000287329 0.000114952 0.000162992 5 6 0.000630767 -0.000574990 0.000039544 6 6 0.000139098 0.000628249 -0.000280007 7 1 -0.000110978 -0.000088961 -0.001009358 8 1 -0.000071431 0.000068836 -0.000053397 9 1 0.000059642 0.000033260 0.000117608 10 1 -0.000057908 0.000038366 0.000059240 11 1 -0.000105712 0.000033402 -0.000023044 12 1 0.000078580 -0.000031444 0.000139039 13 6 0.000713901 -0.000162815 -0.000262975 14 1 -0.000097752 0.000005227 0.000013522 15 1 0.000234536 -0.000247454 0.000032192 16 1 -0.000073636 -0.000130706 -0.000089655 17 6 -0.000226198 0.000595689 -0.000001871 18 1 -0.000137253 -0.000113983 -0.000149272 19 1 0.000397562 -0.000126497 -0.000052841 20 1 -0.000069230 -0.000053816 0.000058300 21 6 0.000939195 -0.000368105 -0.000971798 22 1 -0.000872425 0.000165385 0.000287163 23 1 0.000031791 0.000042883 0.000242864 24 1 0.000222358 0.000265233 -0.000056772 25 6 0.000319164 -0.000785889 -0.000047093 26 1 -0.000393974 0.000430293 -0.000193824 27 1 0.000086755 -0.000083089 0.000335436 28 6 0.000074893 -0.000250435 0.000672419 29 1 0.000000455 0.000221660 -0.000200817 30 1 0.000003145 -0.000005338 -0.000449096 31 6 -0.000706818 -0.000045125 -0.000097033 32 1 0.000002004 -0.000026436 -0.000022969 33 6 0.000153920 -0.000215825 0.000207413 34 6 -0.000196828 0.000064268 -0.000128578 35 1 0.000105433 0.000055382 0.000060807 36 1 -0.000344943 -0.000380262 -0.000067066 37 1 0.000092242 -0.000041304 0.000256828 38 6 -0.000279824 -0.000290577 0.000209278 39 1 0.000029436 0.000096059 0.000018784 40 7 0.000422014 0.000449559 -0.000002986 41 1 -0.000010677 -0.000132672 -0.000156363 42 1 -0.000004457 -0.000103391 0.000364673 43 1 -0.000216707 0.000272601 -0.000053446 44 1 -0.000483163 0.000087133 0.000258232 45 1 0.000012714 0.000037582 -0.000073735 46 6 -0.000063318 -0.000543323 -0.000334021 47 1 0.000091377 0.000063772 0.000319213 48 1 0.000039670 0.000021828 -0.000069857 49 6 -0.000388895 -0.000064692 -0.000287726 50 6 -0.000328739 0.000089018 0.000076389 51 1 0.000104235 0.000019828 -0.000076165 52 1 0.000095332 -0.000044024 0.000033574 53 1 0.000001391 -0.000011576 0.000008356 54 6 -0.000420169 0.000283840 0.000215685 55 1 -0.000055913 0.000001021 -0.000147682 56 6 0.000181913 -0.000245617 0.000217229 57 1 0.000043576 0.000009707 0.000004066 58 1 0.000020528 0.000001841 0.000018158 59 17 -0.000221309 0.000348093 -0.000068127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121702 RMS 0.000443801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14488 NET REACTION COORDINATE UP TO THIS POINT = 19.06818 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.322040 0.322963 0.118629 2 6 0 -2.741031 0.286503 -0.458366 3 6 0 -2.370810 -1.077754 -0.142801 4 6 0 -2.973744 -2.144077 -0.939011 5 6 0 -4.484954 -2.153471 -0.493911 6 6 0 -5.090535 -0.771068 -0.627697 7 1 0 -2.911220 0.375059 -1.538085 8 1 0 -2.944093 -1.912026 -2.006577 9 1 0 -2.523369 -3.120095 -0.749020 10 1 0 -4.993210 -2.878442 -1.133121 11 1 0 -4.559100 -2.527644 0.530593 12 1 0 -5.157958 -0.499312 -1.687699 13 6 0 -4.868215 1.697943 -0.264282 14 1 0 -4.727295 1.920722 -1.324737 15 1 0 -5.943797 1.697974 -0.063492 16 1 0 -4.429700 2.501659 0.327464 17 6 0 -4.385154 0.154792 1.635319 18 1 0 -3.755003 0.884301 2.149716 19 1 0 -5.412770 0.330713 1.961644 20 1 0 -4.105127 -0.842547 1.981580 21 6 0 -1.576841 -1.441534 1.038005 22 1 0 -0.567033 -1.664385 0.654994 23 1 0 -1.476050 -0.649615 1.777371 24 1 0 -1.926697 -2.374402 1.490036 25 6 0 -1.838841 1.418618 0.026281 26 1 0 -2.363329 2.359041 -0.150369 27 1 0 -1.659487 1.365026 1.103991 28 6 0 -0.493228 1.449957 -0.726101 29 1 0 0.062905 0.529612 -0.529690 30 1 0 -0.705051 1.458158 -1.804562 31 6 0 1.545266 2.592107 0.220805 32 1 0 2.059566 3.540596 0.375409 33 6 0 0.355638 2.655205 -0.397006 34 6 0 -0.197943 3.979226 -0.852666 35 1 0 -1.137150 4.233759 -0.346648 36 1 0 0.505425 4.791063 -0.657206 37 1 0 -0.408410 3.969706 -1.929433 38 6 0 2.311128 1.402281 0.714416 39 1 0 1.782975 0.462837 0.521663 40 7 0 -8.317337 -1.648221 0.266511 41 1 0 -8.575299 -2.392002 -0.374009 42 1 0 -8.500015 -1.997613 1.202025 43 1 0 -8.977306 -0.893471 0.108476 44 1 0 -6.121809 -0.812164 -0.245025 45 1 0 2.415790 1.480912 1.803840 46 6 0 3.714567 1.325207 0.078199 47 1 0 3.604691 1.255257 -1.007975 48 1 0 4.238939 2.268386 0.280197 49 6 0 4.552661 0.176021 0.583066 50 6 0 4.998950 0.271913 2.014822 51 1 0 4.153617 0.189535 2.706861 52 1 0 5.726179 -0.491051 2.290589 53 1 0 5.460590 1.248026 2.197725 54 6 0 4.861821 -0.832594 -0.248730 55 1 0 4.521393 -0.771919 -1.281062 56 6 0 5.652581 -2.050106 0.074795 57 1 0 5.141347 -2.953240 -0.261498 58 1 0 5.876201 -2.151272 1.134616 59 17 0 7.246044 -2.060652 -0.787687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3924446 0.0735257 0.0656900 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.1783272140 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000102 0.000031 -0.000012 Rot= 1.000000 0.000016 -0.000006 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96584311 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16300039D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72129344D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001249698 0.000277232 -0.000281842 2 6 0.000793309 -0.003785517 -0.000704563 3 6 -0.000998993 0.003354248 0.000614405 4 6 0.000542553 -0.000800658 -0.000580117 5 6 -0.000022104 0.000705202 0.000241969 6 6 0.000205500 -0.000364146 0.000345156 7 1 0.000027600 0.000164551 0.001055131 8 1 -0.000079367 -0.000101064 -0.000011328 9 1 -0.000141590 0.000027668 -0.000134627 10 1 0.000000743 -0.000146432 -0.000119020 11 1 0.000028442 -0.000073846 0.000085000 12 1 -0.000175765 -0.000010710 -0.000254449 13 6 -0.000867730 0.000297624 -0.000218637 14 1 0.000021004 -0.000178319 -0.000113413 15 1 -0.000017164 0.000123677 -0.000014184 16 1 0.000057838 0.000278771 0.000228702 17 6 0.000391912 0.000077900 -0.000094516 18 1 0.000033191 0.000003802 -0.000072472 19 1 -0.000434684 0.000000437 0.000115852 20 1 -0.000078919 0.000094498 -0.000025360 21 6 0.000617340 -0.000448397 -0.000603488 22 1 0.000209322 -0.000066806 0.000026732 23 1 -0.000131619 0.000002860 -0.000064094 24 1 0.000107256 0.000297904 -0.000128545 25 6 -0.000046411 0.000775482 0.000312572 26 1 0.000445083 -0.000157809 0.000169054 27 1 -0.000061121 0.000048174 -0.000006992 28 6 -0.000704374 -0.000236049 -0.000302675 29 1 0.000245814 -0.000545201 0.000173709 30 1 0.000059885 0.000139972 -0.000050951 31 6 0.000662621 -0.000239439 0.000489565 32 1 0.000083496 0.000106952 0.000007011 33 6 -0.000660063 -0.000154515 -0.000255537 34 6 -0.000649197 0.000527992 0.000051652 35 1 0.000497488 0.000109489 -0.000374305 36 1 -0.000397397 -0.000317782 -0.000085351 37 1 0.000109893 -0.000055326 0.000592914 38 6 -0.000303722 0.000017129 -0.000039484 39 1 0.000037353 -0.000068014 -0.000057677 40 7 -0.000083337 0.000318576 0.000495168 41 1 0.000035248 0.000228213 0.000182035 42 1 0.000095529 0.000193160 -0.000550815 43 1 0.000121317 -0.000252252 0.000033142 44 1 0.000251839 -0.000142808 -0.000138911 45 1 0.000033610 0.000138059 0.000093588 46 6 -0.000497186 -0.000163276 0.000018836 47 1 0.000082903 -0.000106089 -0.000138681 48 1 0.000000049 0.000003752 0.000075782 49 6 -0.000193195 -0.000136885 -0.000017615 50 6 -0.000201341 0.000186651 -0.000125604 51 1 0.000030994 -0.000019973 0.000017047 52 1 0.000010766 0.000014163 -0.000007253 53 1 -0.000017804 -0.000080664 0.000006724 54 6 -0.000017258 -0.000509196 -0.000096092 55 1 0.000045437 0.000053581 0.000223451 56 6 -0.000140762 0.000258344 0.000130206 57 1 0.000019574 -0.000036535 0.000008232 58 1 -0.000001720 0.000009454 -0.000066825 59 17 -0.000231780 0.000362191 -0.000058211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785517 RMS 0.000493493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14061 NET REACTION COORDINATE UP TO THIS POINT = 19.20879 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.319661 0.324100 0.117202 2 6 0 -2.737231 0.281487 -0.458358 3 6 0 -2.372017 -1.074214 -0.140277 4 6 0 -2.971423 -2.145558 -0.940003 5 6 0 -4.482885 -2.152987 -0.493024 6 6 0 -5.088792 -0.771482 -0.627972 7 1 0 -2.910704 0.374987 -1.533786 8 1 0 -2.943154 -1.913867 -2.007849 9 1 0 -2.521376 -3.121603 -0.750091 10 1 0 -4.990796 -2.880263 -1.130313 11 1 0 -4.554527 -2.525665 0.532555 12 1 0 -5.156634 -0.501313 -1.689261 13 6 0 -4.868537 1.699256 -0.266914 14 1 0 -4.728314 1.919206 -1.328361 15 1 0 -5.942960 1.700802 -0.064454 16 1 0 -4.428323 2.504553 0.322340 17 6 0 -4.384616 0.157185 1.634299 18 1 0 -3.759865 0.892143 2.148176 19 1 0 -5.415325 0.326139 1.959095 20 1 0 -4.098430 -0.837799 1.981309 21 6 0 -1.569712 -1.442844 1.032822 22 1 0 -0.559834 -1.658907 0.641759 23 1 0 -1.467507 -0.652670 1.773329 24 1 0 -1.911785 -2.377481 1.484771 25 6 0 -1.837630 1.418667 0.028238 26 1 0 -2.360316 2.359444 -0.147863 27 1 0 -1.659299 1.364934 1.106127 28 6 0 -0.494099 1.447490 -0.725730 29 1 0 0.062848 0.526471 -0.527213 30 1 0 -0.705669 1.455086 -1.804214 31 6 0 1.544457 2.591800 0.221591 32 1 0 2.057681 3.540654 0.377541 33 6 0 0.353787 2.654010 -0.396647 34 6 0 -0.202871 3.978396 -0.850490 35 1 0 -1.136837 4.234816 -0.337436 36 1 0 0.501484 4.788852 -0.660710 37 1 0 -0.422015 3.967023 -1.924836 38 6 0 2.309081 1.401604 0.714890 39 1 0 1.780093 0.462194 0.522920 40 7 0 -8.316215 -1.643838 0.268235 41 1 0 -8.579166 -2.387236 -0.370214 42 1 0 -8.498111 -1.991324 1.203886 43 1 0 -8.972745 -0.886123 0.110475 44 1 0 -6.120299 -0.813465 -0.246823 45 1 0 2.414468 1.481560 1.804739 46 6 0 3.711448 1.322891 0.077744 47 1 0 3.600645 1.249512 -1.008744 48 1 0 4.235714 2.266634 0.277620 49 6 0 4.550363 0.174752 0.583072 50 6 0 4.996962 0.272627 2.014474 51 1 0 4.151668 0.192527 2.706506 52 1 0 5.723485 -0.490229 2.292120 53 1 0 5.458960 1.248804 2.195601 54 6 0 4.859992 -0.834254 -0.248129 55 1 0 4.517140 -0.773879 -1.279110 56 6 0 5.652402 -2.050147 0.075918 57 1 0 5.142016 -2.954891 -0.257987 58 1 0 5.877985 -2.149699 1.135651 59 17 0 7.245369 -2.059451 -0.787975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3927734 0.0735655 0.0657262 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.5183016466 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000059 0.000038 -0.000006 Rot= 1.000000 0.000012 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96587676 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16284306D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72636028D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000673125 -0.000044862 0.000158768 2 6 -0.000491948 0.003110010 0.001348792 3 6 0.001028260 -0.003910385 -0.001659833 4 6 -0.000151469 0.001367037 0.000717381 5 6 0.000583514 -0.000232073 0.000188800 6 6 0.000410635 -0.000019568 -0.000410534 7 1 -0.000040104 -0.000193767 -0.001040011 8 1 0.000087379 0.000005501 0.000192381 9 1 0.000022175 0.000227808 0.000067808 10 1 -0.000169080 0.000036877 0.000045069 11 1 -0.000143669 -0.000024676 -0.000089951 12 1 -0.000060039 -0.000052056 0.000258114 13 6 0.000815377 0.000043516 -0.000476208 14 1 -0.000085853 -0.000111308 0.000063270 15 1 -0.000451857 -0.000172051 0.000090927 16 1 -0.000054923 0.000025555 0.000049810 17 6 -0.000150455 0.000502115 -0.000084036 18 1 -0.000109623 -0.000218439 -0.000054733 19 1 0.000436147 -0.000049041 -0.000189693 20 1 0.000004201 -0.000063006 0.000140225 21 6 0.001370111 0.000541064 -0.000284296 22 1 -0.000796876 0.000117388 0.000233154 23 1 0.000070138 0.000072993 0.000392290 24 1 -0.000181277 -0.000170277 -0.000072706 25 6 -0.000355288 -0.000898554 -0.000026797 26 1 -0.000108250 -0.000128480 -0.000107540 27 1 0.000133664 -0.000044582 -0.000093225 28 6 0.000445239 -0.000261727 0.000289536 29 1 -0.000173000 0.000266399 -0.000131375 30 1 0.000005230 0.000080971 -0.000003014 31 6 -0.000778789 -0.000105574 -0.000174149 32 1 0.000099873 0.000074463 -0.000023703 33 6 0.000259527 -0.000026400 0.000029557 34 6 -0.000514397 -0.000604046 0.000312050 35 1 0.000011996 0.000101214 -0.000144587 36 1 0.000266332 0.000350835 -0.000063910 37 1 0.000118330 0.000011688 0.000203847 38 6 -0.000264912 -0.000129012 0.000385120 39 1 0.000065345 0.000111509 0.000037463 40 7 0.000099776 0.000584877 0.000133258 41 1 0.000010552 0.000072099 -0.000062352 42 1 -0.000007489 0.000083492 0.000022873 43 1 0.000068148 -0.000243026 0.000062782 44 1 0.000152274 0.000030071 0.000104744 45 1 0.000021509 0.000014742 -0.000260375 46 6 -0.000362742 -0.000242378 -0.000488954 47 1 0.000079825 0.000120869 0.000252780 48 1 0.000055870 -0.000046533 -0.000032223 49 6 -0.000113752 -0.000191635 0.000165140 50 6 -0.000138423 0.000223528 -0.000136823 51 1 -0.000078659 -0.000064662 0.000091893 52 1 0.000046902 -0.000020687 -0.000031097 53 1 0.000050066 -0.000031676 0.000016263 54 6 -0.000142947 -0.000283191 0.000303202 55 1 0.000073905 -0.000075165 -0.000171498 56 6 -0.000003541 -0.000007576 0.000220963 57 1 0.000101192 0.000087514 -0.000022944 58 1 -0.000081898 0.000065462 -0.000164690 59 17 -0.000309104 0.000336813 -0.000077007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910385 RMS 0.000510313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13790 NET REACTION COORDINATE UP TO THIS POINT = 19.34669 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.319115 0.325068 0.116758 2 6 0 -2.739865 0.283608 -0.456340 3 6 0 -2.366733 -1.079411 -0.145541 4 6 0 -2.970666 -2.143495 -0.940343 5 6 0 -4.480387 -2.152189 -0.491055 6 6 0 -5.085456 -0.771859 -0.628422 7 1 0 -2.908382 0.374049 -1.535685 8 1 0 -2.943576 -1.911075 -2.007874 9 1 0 -2.520227 -3.119770 -0.753724 10 1 0 -4.989518 -2.880451 -1.126271 11 1 0 -4.550991 -2.523548 0.535113 12 1 0 -5.155258 -0.502549 -1.689612 13 6 0 -4.869194 1.699920 -0.269896 14 1 0 -4.730580 1.915773 -1.332243 15 1 0 -5.944684 1.702140 -0.066345 16 1 0 -4.428264 2.507628 0.316164 17 6 0 -4.382798 0.159319 1.633465 18 1 0 -3.763111 0.898488 2.147562 19 1 0 -5.414501 0.322214 1.956783 20 1 0 -4.090297 -0.833414 1.982682 21 6 0 -1.562518 -1.441900 1.029600 22 1 0 -0.554080 -1.653631 0.636369 23 1 0 -1.462062 -0.653743 1.773124 24 1 0 -1.900321 -2.381864 1.476197 25 6 0 -1.838245 1.415385 0.029655 26 1 0 -2.360452 2.356270 -0.143568 27 1 0 -1.657519 1.359833 1.107090 28 6 0 -0.494399 1.446036 -0.724879 29 1 0 0.062563 0.525497 -0.527573 30 1 0 -0.707548 1.454125 -1.802846 31 6 0 1.542782 2.591414 0.222136 32 1 0 2.056401 3.540437 0.377766 33 6 0 0.352574 2.653361 -0.396203 34 6 0 -0.206531 3.977042 -0.848104 35 1 0 -1.136883 4.235116 -0.329931 36 1 0 0.499983 4.788781 -0.665991 37 1 0 -0.433655 3.964242 -1.920475 38 6 0 2.306973 1.401235 0.715696 39 1 0 1.776472 0.462380 0.525994 40 7 0 -8.315216 -1.639895 0.270169 41 1 0 -8.581554 -2.382352 -0.367259 42 1 0 -8.497195 -1.985676 1.206623 43 1 0 -8.969374 -0.880374 0.113707 44 1 0 -6.115332 -0.814853 -0.245904 45 1 0 2.414463 1.481997 1.805006 46 6 0 3.707845 1.320774 0.076107 47 1 0 3.595445 1.245773 -1.009560 48 1 0 4.232535 2.264717 0.272999 49 6 0 4.548525 0.173642 0.583269 50 6 0 4.995280 0.273692 2.014479 51 1 0 4.149949 0.193519 2.707228 52 1 0 5.722125 -0.488837 2.292617 53 1 0 5.457403 1.250016 2.194180 54 6 0 4.859062 -0.836109 -0.247029 55 1 0 4.516387 -0.778044 -1.278645 56 6 0 5.652427 -2.050454 0.077429 57 1 0 5.143238 -2.956139 -0.255508 58 1 0 5.878435 -2.148475 1.136862 59 17 0 7.244500 -2.058625 -0.788026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3931026 0.0736019 0.0657611 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.8781457606 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000055 0.000037 -0.000013 Rot= 1.000000 0.000016 -0.000006 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96591344 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16207522D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71878187D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569013 0.000508353 -0.000584910 2 6 0.000200521 -0.001786345 -0.000909287 3 6 0.000049076 0.003278689 0.002016527 4 6 0.000643254 -0.001698225 -0.001209330 5 6 0.000285973 -0.000138424 0.000348572 6 6 -0.000158384 0.000381010 0.000086949 7 1 -0.000022904 0.000217353 0.000629247 8 1 -0.000210242 0.000005878 -0.000038499 9 1 -0.000063588 -0.000176117 0.000010669 10 1 0.000068947 0.000001026 -0.000069696 11 1 -0.000031427 0.000070609 -0.000101652 12 1 0.000052845 -0.000068683 0.000190917 13 6 -0.000149162 -0.000282891 -0.000022728 14 1 -0.000031184 -0.000025683 -0.000014322 15 1 0.000345765 -0.000126676 -0.000007788 16 1 -0.000148892 -0.000208634 -0.000048354 17 6 -0.000238491 0.000339974 0.000197037 18 1 -0.000114381 -0.000193547 -0.000186741 19 1 0.000183146 -0.000035511 0.000071688 20 1 -0.000077314 0.000056798 -0.000023944 21 6 0.000258447 -0.001045619 -0.001258313 22 1 0.000262433 -0.000039428 0.000143952 23 1 -0.000280186 -0.000033041 -0.000164685 24 1 0.000123593 0.000473330 0.000087033 25 6 0.000602426 -0.000059346 0.000426403 26 1 -0.000138199 0.000375153 -0.000104026 27 1 -0.000008445 0.000001908 -0.000049175 28 6 -0.000210936 0.000041816 0.000215729 29 1 0.000083966 -0.000009551 -0.000062561 30 1 0.000066586 0.000084871 -0.000163581 31 6 -0.000375986 0.000176615 -0.000007833 32 1 -0.000005501 -0.000081536 -0.000019894 33 6 -0.000166520 -0.000242267 0.000090278 34 6 0.000028113 0.000051962 0.000162494 35 1 -0.000075239 0.000104383 0.000078197 36 1 -0.000160235 -0.000201722 -0.000035404 37 1 0.000130463 -0.000051040 -0.000029626 38 6 -0.000234899 -0.000139861 0.000248858 39 1 0.000058242 0.000011456 -0.000003896 40 7 0.000318547 0.000651517 0.000667773 41 1 -0.000102535 -0.000224502 -0.000267364 42 1 0.000079054 0.000013443 -0.000134499 43 1 -0.000115772 0.000041569 -0.000103007 44 1 -0.000598944 0.000053562 0.000139520 45 1 0.000017315 0.000089811 -0.000105658 46 6 0.000021425 -0.000526384 0.000021078 47 1 0.000059664 -0.000018943 -0.000074065 48 1 0.000106123 0.000062710 0.000025083 49 6 -0.000386795 -0.000086596 -0.000253251 50 6 -0.000298440 0.000034446 -0.000014491 51 1 0.000168428 0.000018902 -0.000113855 52 1 0.000015173 0.000030858 -0.000034761 53 1 0.000006685 0.000006509 0.000047443 54 6 -0.000470758 0.000064687 0.000014626 55 1 0.000071819 0.000064646 0.000124599 56 6 0.000156033 -0.000185158 0.000181244 57 1 0.000033602 0.000062188 -0.000008036 58 1 0.000041769 -0.000018082 0.000057004 59 17 -0.000233085 0.000327777 -0.000057686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278689 RMS 0.000435384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13559 NET REACTION COORDINATE UP TO THIS POINT = 19.48228 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.318084 0.324787 0.115036 2 6 0 -2.738517 0.283326 -0.456394 3 6 0 -2.366551 -1.074893 -0.142423 4 6 0 -2.967545 -2.146360 -0.941810 5 6 0 -4.478027 -2.153438 -0.490081 6 6 0 -5.086556 -0.772560 -0.627788 7 1 0 -2.908696 0.376686 -1.533564 8 1 0 -2.943803 -1.911763 -2.008482 9 1 0 -2.516934 -3.122287 -0.754959 10 1 0 -4.987029 -2.882923 -1.123531 11 1 0 -4.547689 -2.522372 0.536713 12 1 0 -5.154892 -0.504524 -1.688522 13 6 0 -4.867902 1.697733 -0.273019 14 1 0 -4.731224 1.911279 -1.336228 15 1 0 -5.942936 1.700228 -0.066802 16 1 0 -4.425182 2.506346 0.310380 17 6 0 -4.382205 0.161079 1.632388 18 1 0 -3.764617 0.902962 2.142953 19 1 0 -5.412435 0.319984 1.957321 20 1 0 -4.085181 -0.829754 1.982482 21 6 0 -1.556300 -1.443838 1.023661 22 1 0 -0.546756 -1.648174 0.624739 23 1 0 -1.457686 -0.658141 1.770932 24 1 0 -1.887184 -2.385936 1.468825 25 6 0 -1.837016 1.415074 0.031333 26 1 0 -2.360161 2.356667 -0.140965 27 1 0 -1.655606 1.357044 1.107846 28 6 0 -0.495315 1.446711 -0.724726 29 1 0 0.062562 0.526520 -0.530021 30 1 0 -0.709561 1.455945 -1.802633 31 6 0 1.540330 2.590659 0.222938 32 1 0 2.054199 3.539266 0.378481 33 6 0 0.351069 2.652669 -0.395672 34 6 0 -0.208339 3.975833 -0.845781 35 1 0 -1.132133 4.237609 -0.315466 36 1 0 0.502972 4.786617 -0.674440 37 1 0 -0.448516 3.959769 -1.916492 38 6 0 2.305337 1.400295 0.716956 39 1 0 1.773450 0.461621 0.530244 40 7 0 -8.314005 -1.634090 0.272169 41 1 0 -8.583639 -2.376316 -0.364573 42 1 0 -8.494871 -1.978487 1.208883 43 1 0 -8.965918 -0.872399 0.116269 44 1 0 -6.117915 -0.814368 -0.244103 45 1 0 2.415200 1.483203 1.805876 46 6 0 3.705566 1.318232 0.074978 47 1 0 3.590135 1.240198 -1.010613 48 1 0 4.230977 2.262769 0.267708 49 6 0 4.545857 0.172599 0.582961 50 6 0 4.992927 0.274448 2.013835 51 1 0 4.148209 0.196570 2.706576 52 1 0 5.719615 -0.487817 2.292943 53 1 0 5.455249 1.251059 2.192075 54 6 0 4.856397 -0.837611 -0.246223 55 1 0 4.514946 -0.781332 -1.277800 56 6 0 5.652946 -2.050933 0.079306 57 1 0 5.144797 -2.957666 -0.251792 58 1 0 5.880378 -2.147223 1.138664 59 17 0 7.243889 -2.057161 -0.788201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3934446 0.0736389 0.0657949 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.2371984158 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000117 0.000004 -0.000034 Rot= 1.000000 0.000014 -0.000007 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96593102 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16317690D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72218516D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262265 0.000065411 0.000224333 2 6 -0.000199512 0.000308868 0.000478823 3 6 -0.000003726 -0.003134402 -0.002585110 4 6 -0.000229457 0.002165228 0.001300262 5 6 0.000320290 0.000234209 0.000123273 6 6 0.000402886 -0.000522028 0.000565090 7 1 0.000041154 -0.000179502 -0.000403642 8 1 0.000123078 -0.000054915 -0.000253860 9 1 0.000139051 0.000037797 0.000089473 10 1 -0.000184226 -0.000118454 -0.000095974 11 1 -0.000036859 -0.000130752 0.000057258 12 1 -0.000190355 0.000045205 -0.000356604 13 6 -0.000262371 0.000290823 -0.000179276 14 1 -0.000110404 0.000003375 0.000062044 15 1 0.000377927 -0.000033617 -0.000063508 16 1 -0.000239447 -0.000124476 -0.000058147 17 6 0.000620628 -0.000050949 -0.000494575 18 1 0.000242567 0.000190009 0.000294729 19 1 -0.000759149 0.000178185 0.000133188 20 1 -0.000012289 -0.000103839 0.000067727 21 6 0.001411682 0.000529407 0.000447464 22 1 -0.000801230 0.000237354 0.000386629 23 1 0.000131278 -0.000402782 -0.000146795 24 1 -0.000132728 -0.000011207 0.000014603 25 6 -0.000340541 0.000383681 -0.000123503 26 1 0.000181185 -0.000111551 0.000115102 27 1 0.000060284 0.000081994 0.000338538 28 6 -0.000144391 -0.000350458 -0.000188172 29 1 0.000138585 -0.000210710 0.000013727 30 1 0.000045488 0.000112995 -0.000067859 31 6 0.000611311 -0.000261174 0.000388012 32 1 0.000063193 0.000080296 0.000015326 33 6 -0.000148386 -0.000067290 -0.000047167 34 6 -0.000588036 0.000804091 -0.000134144 35 1 0.000442378 0.000088968 -0.000454324 36 1 -0.000486683 -0.000507061 -0.000113663 37 1 0.000237262 0.000065852 0.000775535 38 6 -0.000284508 0.000293214 0.000178753 39 1 0.000144912 -0.000021873 -0.000035459 40 7 0.000286427 0.000708697 0.000168670 41 1 -0.000035950 -0.000035779 -0.000101550 42 1 -0.000012313 -0.000117874 0.000189938 43 1 -0.000088369 -0.000059332 -0.000080813 44 1 0.000546932 -0.000087229 -0.000240568 45 1 -0.000039836 0.000081778 -0.000120912 46 6 -0.000669462 -0.000208554 -0.000475215 47 1 0.000151151 0.000034738 0.000190204 48 1 0.000020610 -0.000000339 0.000076676 49 6 -0.000204763 -0.000182413 0.000010340 50 6 0.000037978 0.000212061 -0.000167713 51 1 -0.000142920 -0.000109025 0.000133141 52 1 0.000003451 0.000022502 -0.000005268 53 1 0.000044073 -0.000045329 -0.000003309 54 6 0.000304100 -0.000737192 0.000281821 55 1 -0.000118316 0.000118019 -0.000160643 56 6 -0.000127335 0.000300416 0.000112742 57 1 0.000005178 -0.000041980 -0.000050130 58 1 0.000022643 0.000009402 -0.000000470 59 17 -0.000301852 0.000337512 -0.000025047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134402 RMS 0.000461287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Point Number: 140 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13736 NET REACTION COORDINATE UP TO THIS POINT = 19.61964 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.317528 0.325505 0.114861 2 6 0 -2.737573 0.279649 -0.457903 3 6 0 -2.362961 -1.081264 -0.148304 4 6 0 -2.967669 -2.144813 -0.942424 5 6 0 -4.476103 -2.153352 -0.487925 6 6 0 -5.084476 -0.773767 -0.626653 7 1 0 -2.906159 0.372732 -1.535665 8 1 0 -2.945665 -1.912690 -2.010911 9 1 0 -2.516692 -3.121602 -0.756449 10 1 0 -4.985558 -2.884123 -1.120119 11 1 0 -4.543849 -2.522408 0.538996 12 1 0 -5.155149 -0.507782 -1.689105 13 6 0 -4.867762 1.697469 -0.275593 14 1 0 -4.734327 1.907030 -1.339702 15 1 0 -5.940371 1.702841 -0.065647 16 1 0 -4.422112 2.506220 0.303356 17 6 0 -4.382357 0.163943 1.632432 18 1 0 -3.768073 0.909052 2.144320 19 1 0 -5.416292 0.321164 1.954151 20 1 0 -4.082247 -0.825559 1.985384 21 6 0 -1.549633 -1.445440 1.020553 22 1 0 -0.542382 -1.648768 0.620508 23 1 0 -1.447378 -0.661015 1.766407 24 1 0 -1.877428 -2.387998 1.465209 25 6 0 -1.837422 1.414495 0.031566 26 1 0 -2.359632 2.356261 -0.139690 27 1 0 -1.655797 1.356916 1.109085 28 6 0 -0.495253 1.445617 -0.724546 29 1 0 0.064023 0.525451 -0.531009 30 1 0 -0.709119 1.456835 -1.802102 31 6 0 1.540477 2.591385 0.224144 32 1 0 2.053858 3.540106 0.380529 33 6 0 0.350190 2.652912 -0.394389 34 6 0 -0.212094 3.977004 -0.843476 35 1 0 -1.132414 4.241026 -0.311037 36 1 0 0.498867 4.785883 -0.674973 37 1 0 -0.455199 3.960747 -1.911014 38 6 0 2.303854 1.401136 0.718044 39 1 0 1.770910 0.462429 0.533545 40 7 0 -8.312352 -1.628317 0.274375 41 1 0 -8.588928 -2.371072 -0.359908 42 1 0 -8.492036 -1.970575 1.212606 43 1 0 -8.961060 -0.863260 0.119513 44 1 0 -6.115432 -0.816108 -0.244861 45 1 0 2.415253 1.486020 1.806634 46 6 0 3.702086 1.315907 0.073951 47 1 0 3.586146 1.235899 -1.011118 48 1 0 4.228477 2.260352 0.264215 49 6 0 4.542940 0.171226 0.583050 50 6 0 4.991299 0.275301 2.013677 51 1 0 4.146559 0.197156 2.707448 52 1 0 5.717719 -0.486770 2.293506 53 1 0 5.454085 1.251936 2.190140 54 6 0 4.854900 -0.839868 -0.245258 55 1 0 4.510310 -0.784214 -1.276354 56 6 0 5.652814 -2.051488 0.080823 57 1 0 5.145601 -2.959526 -0.248698 58 1 0 5.882284 -2.146342 1.140229 59 17 0 7.243095 -2.055711 -0.788354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3935578 0.0736733 0.0658238 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.3178456284 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000048 0.000067 0.000044 Rot= 1.000000 0.000022 -0.000006 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96595802 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16097704D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71904580D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254411 -0.000587370 -0.000358993 2 6 0.000045411 0.000871649 0.000862039 3 6 0.000843268 0.002275153 0.001885077 4 6 0.000394421 -0.002064448 -0.001432043 5 6 -0.000224498 -0.000017804 0.000275944 6 6 0.000055911 0.000048153 -0.000401912 7 1 -0.000117356 0.000130311 -0.000184941 8 1 -0.000071345 -0.000048814 0.000502567 9 1 -0.000240127 0.000173919 -0.000176812 10 1 0.000003477 0.000052164 -0.000033927 11 1 0.000021582 -0.000006212 0.000075739 12 1 0.000118773 -0.000020858 0.000441514 13 6 0.000630392 -0.000265713 -0.000553985 14 1 -0.000069540 0.000085195 -0.000110182 15 1 -0.000685357 -0.000151099 0.000104079 16 1 0.000044648 0.000445347 0.000270057 17 6 -0.000251062 0.000274713 0.000155346 18 1 -0.000113109 -0.000171680 -0.000127129 19 1 0.000705652 -0.000155173 -0.000093943 20 1 -0.000215958 0.000187477 -0.000105382 21 6 0.000234990 -0.000420045 -0.001816444 22 1 0.000334818 -0.000075928 -0.000078852 23 1 -0.000359704 0.000534826 0.000289954 24 1 -0.000338633 -0.000375692 0.000403435 25 6 0.000235136 -0.001158198 -0.000021283 26 1 -0.000099721 -0.000073995 -0.000157047 27 1 -0.000082776 -0.000078473 -0.000299651 28 6 0.000172247 0.000254359 0.000311841 29 1 -0.000147456 0.000059667 0.000020167 30 1 -0.000039973 0.000024708 -0.000291518 31 6 -0.000778229 0.000140844 -0.000224497 32 1 0.000058088 0.000084548 -0.000001654 33 6 0.000070275 0.000193520 0.000094865 34 6 0.000072641 -0.000764250 0.000867885 35 1 -0.000304041 -0.000008621 0.000082373 36 1 0.000512834 0.000509212 0.000068712 37 1 -0.000067862 -0.000027086 -0.000740930 38 6 -0.000248621 -0.000170814 0.000277556 39 1 0.000080513 0.000125191 0.000032031 40 7 -0.000087502 0.000256907 0.000150734 41 1 0.000127080 0.000454285 0.000204472 42 1 0.000053506 0.000069927 -0.000130196 43 1 0.000047022 -0.000288464 -0.000048461 44 1 -0.000072406 -0.000106163 0.000196566 45 1 0.000027635 0.000003097 -0.000105243 46 6 -0.000177151 -0.000178382 -0.000264280 47 1 0.000006708 0.000023307 -0.000000867 48 1 0.000101055 0.000035629 0.000048122 49 6 0.000160254 -0.000540492 -0.000003969 50 6 -0.000425080 0.000060387 -0.000065208 51 1 0.000192347 0.000056546 -0.000136208 52 1 0.000108586 -0.000033751 -0.000038500 53 1 -0.000019652 -0.000004410 0.000052086 54 6 -0.000394519 -0.000027456 0.000262597 55 1 0.000150818 -0.000052760 0.000090018 56 6 0.000102490 0.000066289 0.000261389 57 1 0.000083719 0.000049723 -0.000025320 58 1 -0.000096674 0.000045503 -0.000219472 59 17 -0.000322357 0.000281598 -0.000038319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275153 RMS 0.000432232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Point Number: 141 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13486 NET REACTION COORDINATE UP TO THIS POINT = 19.75450 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.315519 0.324236 0.112923 2 6 0 -2.739109 0.283744 -0.454620 3 6 0 -2.362064 -1.077949 -0.147091 4 6 0 -2.965632 -2.147769 -0.944766 5 6 0 -4.474188 -2.155558 -0.486500 6 6 0 -5.082167 -0.776575 -0.626938 7 1 0 -2.906178 0.376335 -1.534177 8 1 0 -2.946488 -1.912679 -2.011211 9 1 0 -2.514087 -3.123511 -0.761554 10 1 0 -4.985384 -2.888075 -1.115121 11 1 0 -4.537465 -2.522553 0.542163 12 1 0 -5.153758 -0.511810 -1.688784 13 6 0 -4.868785 1.696461 -0.279245 14 1 0 -4.738061 1.902591 -1.344094 15 1 0 -5.943166 1.698926 -0.066603 16 1 0 -4.423572 2.509940 0.296481 17 6 0 -4.381220 0.165234 1.631177 18 1 0 -3.769445 0.912439 2.142870 19 1 0 -5.414181 0.319530 1.952885 20 1 0 -4.078860 -0.822507 1.985942 21 6 0 -1.544967 -1.446603 1.014635 22 1 0 -0.537237 -1.644359 0.609900 23 1 0 -1.444293 -0.663357 1.763797 24 1 0 -1.867194 -2.393553 1.458907 25 6 0 -1.835811 1.411761 0.032527 26 1 0 -2.358097 2.354103 -0.136739 27 1 0 -1.652797 1.352174 1.109486 28 6 0 -0.495018 1.445830 -0.725255 29 1 0 0.064499 0.525684 -0.533188 30 1 0 -0.710016 1.457699 -1.803476 31 6 0 1.538608 2.592169 0.225044 32 1 0 2.051601 3.541162 0.382403 33 6 0 0.349227 2.653707 -0.393897 34 6 0 -0.213540 3.977257 -0.840684 35 1 0 -1.129853 4.244097 -0.301283 36 1 0 0.500995 4.786742 -0.681272 37 1 0 -0.468001 3.958413 -1.907782 38 6 0 2.302111 1.401757 0.719441 39 1 0 1.767058 0.463745 0.539314 40 7 0 -8.310736 -1.623089 0.277151 41 1 0 -8.591583 -2.362873 -0.356289 42 1 0 -8.490248 -1.963460 1.216162 43 1 0 -8.955711 -0.854405 0.122716 44 1 0 -6.111400 -0.820335 -0.242230 45 1 0 2.416699 1.489394 1.807458 46 6 0 3.698825 1.313517 0.072182 47 1 0 3.579851 1.229791 -1.012594 48 1 0 4.226246 2.258157 0.258392 49 6 0 4.541781 0.169473 0.583217 50 6 0 4.989719 0.275746 2.013394 51 1 0 4.145255 0.198748 2.706918 52 1 0 5.716916 -0.485813 2.293781 53 1 0 5.452148 1.252742 2.189115 54 6 0 4.853320 -0.842021 -0.243856 55 1 0 4.507990 -0.787910 -1.274583 56 6 0 5.652657 -2.051726 0.082170 57 1 0 5.146867 -2.960947 -0.246306 58 1 0 5.882809 -2.145146 1.141254 59 17 0 7.241958 -2.054844 -0.788377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3936808 0.0737110 0.0658530 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.5603433004 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000062 0.000009 -0.000028 Rot= 1.000000 0.000019 -0.000009 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96597459 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16186210D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71782947D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191662 0.000870323 0.000383076 2 6 0.000001750 -0.001992845 -0.001322115 3 6 -0.000315412 -0.001620131 -0.001621762 4 6 0.000028271 0.001798948 0.000964382 5 6 0.000941159 -0.000473917 0.000502849 6 6 0.000163261 0.000124240 0.000313346 7 1 0.000091723 -0.000022326 0.000578508 8 1 0.000031570 0.000074143 -0.000401756 9 1 0.000277260 -0.000204338 0.000201645 10 1 -0.000027536 0.000016136 -0.000083788 11 1 -0.000172858 0.000163387 -0.000319406 12 1 -0.000022004 0.000039691 -0.000038939 13 6 -0.000533724 -0.000334664 0.000423435 14 1 -0.000079495 0.000152630 -0.000289147 15 1 0.000762405 0.000021650 -0.000200920 16 1 -0.000335000 -0.000548305 -0.000164244 17 6 0.000225693 0.000280489 -0.000047171 18 1 -0.000015990 -0.000115861 -0.000204821 19 1 -0.000148330 -0.000003974 0.000049332 20 1 -0.000063312 -0.000114421 -0.000044368 21 6 0.000866331 -0.000384764 0.000480799 22 1 -0.000289428 0.000109816 0.000155632 23 1 -0.000064664 -0.000200393 -0.000060413 24 1 -0.000064480 0.000735292 -0.000346854 25 6 0.000177639 0.000997933 0.000633597 26 1 0.000085460 0.000077106 0.000112006 27 1 0.000019892 0.000104206 -0.000140762 28 6 -0.000082602 -0.000041857 -0.000213077 29 1 0.000078571 0.000052047 -0.000033315 30 1 0.000053825 0.000070769 0.000258896 31 6 0.000039016 0.000072438 0.000171492 32 1 0.000029584 -0.000044381 -0.000025506 33 6 -0.000215540 -0.000230612 -0.000016847 34 6 -0.000482602 0.000241857 -0.000441390 35 1 0.000126278 -0.000046543 -0.000036643 36 1 -0.000140799 -0.000226129 -0.000026906 37 1 0.000373623 0.000069146 0.000557491 38 6 -0.000136210 0.000131871 0.000322588 39 1 0.000048000 -0.000057585 -0.000051601 40 7 0.000055842 0.001530911 0.000903260 41 1 -0.000190008 -0.000614546 -0.000502875 42 1 0.000021555 0.000013346 -0.000270079 43 1 0.000245873 -0.000450104 0.000059642 44 1 -0.000476658 0.000151315 0.000044019 45 1 -0.000012831 0.000015398 -0.000091864 46 6 0.000044736 -0.000643868 -0.000195006 47 1 0.000108846 0.000056390 0.000210100 48 1 0.000091272 0.000061696 0.000003734 49 6 -0.000666637 0.000382333 -0.000080508 50 6 0.000054302 0.000051125 -0.000070553 51 1 -0.000006863 -0.000061980 0.000041710 52 1 -0.000063081 0.000101086 -0.000004410 53 1 -0.000002152 -0.000013376 -0.000009828 54 6 -0.000373119 -0.000144281 -0.000157804 55 1 0.000081486 -0.000002296 -0.000029895 56 6 0.000234589 -0.000324242 0.000257965 57 1 0.000029683 0.000070166 0.000011412 58 1 -0.000006497 -0.000027896 -0.000027575 59 17 -0.000210001 0.000307748 -0.000068769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992845 RMS 0.000422335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Point Number: 142 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13616 NET REACTION COORDINATE UP TO THIS POINT = 19.89066 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.317218 0.324893 0.113519 2 6 0 -2.735378 0.278031 -0.458432 3 6 0 -2.359092 -1.082015 -0.150986 4 6 0 -2.964423 -2.146098 -0.945547 5 6 0 -4.471074 -2.155925 -0.484480 6 6 0 -5.082281 -0.776914 -0.624922 7 1 0 -2.904571 0.373536 -1.535044 8 1 0 -2.947829 -1.911176 -2.013067 9 1 0 -2.511696 -3.122486 -0.764167 10 1 0 -4.982211 -2.888906 -1.112623 11 1 0 -4.534500 -2.522060 0.543571 12 1 0 -5.153647 -0.512519 -1.686648 13 6 0 -4.871046 1.694470 -0.281725 14 1 0 -4.739189 1.898663 -1.347786 15 1 0 -5.943777 1.699275 -0.069937 16 1 0 -4.425148 2.507389 0.292820 17 6 0 -4.378311 0.165944 1.630139 18 1 0 -3.760118 0.909881 2.135665 19 1 0 -5.408088 0.326722 1.955674 20 1 0 -4.080709 -0.822811 1.983873 21 6 0 -1.540984 -1.448450 1.011805 22 1 0 -0.533267 -1.643713 0.605443 23 1 0 -1.442036 -0.666666 1.763178 24 1 0 -1.863635 -2.394950 1.450928 25 6 0 -1.835718 1.411928 0.033344 26 1 0 -2.358716 2.353439 -0.132711 27 1 0 -1.651494 1.349440 1.108897 28 6 0 -0.495850 1.447464 -0.725218 29 1 0 0.064751 0.527577 -0.536270 30 1 0 -0.711965 1.462604 -1.802099 31 6 0 1.537371 2.592105 0.226131 32 1 0 2.050512 3.540995 0.383225 33 6 0 0.348283 2.653456 -0.393298 34 6 0 -0.214647 3.976834 -0.838825 35 1 0 -1.125684 4.246232 -0.290523 36 1 0 0.503786 4.785008 -0.686624 37 1 0 -0.475595 3.958140 -1.903237 38 6 0 2.301170 1.401937 0.721452 39 1 0 1.764834 0.463768 0.544763 40 7 0 -8.310216 -1.615973 0.279493 41 1 0 -8.597723 -2.355663 -0.354208 42 1 0 -8.486007 -1.958354 1.217664 43 1 0 -8.953529 -0.846339 0.131205 44 1 0 -6.113334 -0.819986 -0.239927 45 1 0 2.418475 1.491965 1.809015 46 6 0 3.696772 1.311486 0.071170 47 1 0 3.575078 1.226640 -1.012685 48 1 0 4.225625 2.256318 0.253454 49 6 0 4.538270 0.168941 0.582776 50 6 0 4.987528 0.276921 2.012717 51 1 0 4.143677 0.200119 2.707189 52 1 0 5.714589 -0.484323 2.293544 53 1 0 5.450111 1.254130 2.186826 54 6 0 4.850425 -0.843689 -0.243153 55 1 0 4.507080 -0.791972 -1.274633 56 6 0 5.653518 -2.052823 0.084362 57 1 0 5.148641 -2.962856 -0.242889 58 1 0 5.884351 -2.145425 1.143072 59 17 0 7.241625 -2.053184 -0.788340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3939349 0.0737391 0.0658797 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.8071064910 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000079 0.000051 0.000008 Rot= 1.000000 0.000005 -0.000008 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96599233 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16031438D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72045279D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450665 -0.000780210 -0.000869073 2 6 -0.000400136 0.001505030 0.001341075 3 6 0.000453443 0.001369136 0.000558573 4 6 0.000082628 -0.001241428 -0.001081342 5 6 -0.000328827 0.000367653 0.000062015 6 6 -0.000326286 -0.000580808 0.000521119 7 1 -0.000143530 0.000045474 -0.000737606 8 1 -0.000036578 -0.000058886 0.000224795 9 1 -0.000113117 0.000004725 -0.000024185 10 1 -0.000014492 0.000007581 -0.000075703 11 1 0.000018728 -0.000073287 0.000180199 12 1 -0.000126348 -0.000010629 -0.000184257 13 6 0.001087268 0.000017276 -0.000504405 14 1 -0.000167617 0.000086450 0.000356545 15 1 -0.000340361 -0.000203448 0.000049690 16 1 -0.000200750 0.000048847 -0.000035291 17 6 0.000299669 0.000351684 -0.000382744 18 1 0.000399350 0.000431461 0.000616068 19 1 -0.000750021 0.000132525 0.000269893 20 1 0.000158663 -0.000471605 0.000066217 21 6 0.000982108 0.000307797 -0.000747605 22 1 -0.000317829 0.000091156 0.000418401 23 1 -0.000173332 -0.000296064 -0.000394798 24 1 -0.000183696 -0.000569263 0.000594278 25 6 0.000077017 -0.001353366 -0.000545671 26 1 -0.000358285 0.000334202 -0.000191610 27 1 0.000045125 -0.000037427 0.000477189 28 6 0.000025577 -0.000143040 0.000091089 29 1 -0.000014045 -0.000163373 0.000026164 30 1 -0.000052673 -0.000040345 -0.000398897 31 6 0.000217017 -0.000085231 0.000259655 32 1 0.000029501 0.000001205 -0.000024940 33 6 0.000240110 0.000176499 0.000124268 34 6 -0.000187159 0.000979875 0.000483930 35 1 0.000374391 -0.000016643 -0.000478212 36 1 -0.000428983 -0.000426448 0.000081756 37 1 -0.000020039 -0.000058763 -0.000012378 38 6 -0.000183492 0.000295229 0.000208750 39 1 0.000137398 0.000033822 -0.000064342 40 7 0.000305283 -0.000440239 -0.000413154 41 1 0.000296404 0.000737792 0.000399456 42 1 -0.000003655 -0.000180984 0.000462608 43 1 -0.000474440 0.000377310 -0.000244771 44 1 0.000525922 -0.000129729 -0.000280326 45 1 -0.000050956 0.000015283 -0.000133753 46 6 -0.000576671 0.000050206 -0.000136977 47 1 0.000070736 -0.000090921 -0.000141126 48 1 -0.000015222 -0.000018383 0.000128806 49 6 0.000115130 -0.000501179 -0.000017117 50 6 -0.000160070 0.000022106 -0.000110655 51 1 0.000038234 0.000008461 -0.000013345 52 1 0.000054802 0.000026352 -0.000025870 53 1 -0.000028514 -0.000016015 0.000005438 54 6 0.000359440 -0.000743928 0.000315794 55 1 -0.000053892 0.000079620 0.000017139 56 6 -0.000410036 0.000471396 -0.000198118 57 1 0.000036391 -0.000007718 -0.000046147 58 1 0.000068045 0.000061039 0.000149138 59 17 -0.000307990 0.000302167 0.000024367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505030 RMS 0.000404779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Point Number: 143 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13565 NET REACTION COORDINATE UP TO THIS POINT = 20.02631 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.312287 0.322142 0.110690 2 6 0 -2.738522 0.280835 -0.456971 3 6 0 -2.358964 -1.080706 -0.152225 4 6 0 -2.963845 -2.148712 -0.948412 5 6 0 -4.470669 -2.157881 -0.484145 6 6 0 -5.082526 -0.779983 -0.624009 7 1 0 -2.904041 0.374516 -1.536528 8 1 0 -2.949626 -1.911878 -2.014742 9 1 0 -2.510884 -3.124930 -0.767524 10 1 0 -4.981841 -2.891479 -1.111667 11 1 0 -4.531524 -2.523775 0.544577 12 1 0 -5.157621 -0.517843 -1.687021 13 6 0 -4.867782 1.690969 -0.285084 14 1 0 -4.732346 1.894473 -1.349800 15 1 0 -5.943201 1.691512 -0.078126 16 1 0 -4.427074 2.505461 0.292041 17 6 0 -4.375910 0.168004 1.629799 18 1 0 -3.748921 0.905856 2.135016 19 1 0 -5.404587 0.342530 1.955140 20 1 0 -4.088650 -0.823921 1.986777 21 6 0 -1.537013 -1.448544 1.008492 22 1 0 -0.531004 -1.644179 0.602892 23 1 0 -1.436075 -0.668095 1.759017 24 1 0 -1.857471 -2.396425 1.449354 25 6 0 -1.836170 1.409452 0.033366 26 1 0 -2.360204 2.351994 -0.133431 27 1 0 -1.652362 1.348037 1.110477 28 6 0 -0.495748 1.446699 -0.725288 29 1 0 0.065619 0.527251 -0.538799 30 1 0 -0.713275 1.463373 -1.802284 31 6 0 1.537281 2.593340 0.227693 32 1 0 2.050069 3.542242 0.385323 33 6 0 0.347893 2.654575 -0.391792 34 6 0 -0.216729 3.979035 -0.836665 35 1 0 -1.126739 4.249462 -0.290304 36 1 0 0.499682 4.785299 -0.684202 37 1 0 -0.479036 3.958470 -1.899946 38 6 0 2.300100 1.403391 0.722701 39 1 0 1.762705 0.465314 0.548538 40 7 0 -8.308421 -1.610029 0.282821 41 1 0 -8.601178 -2.343580 -0.352401 42 1 0 -8.480813 -1.954362 1.221244 43 1 0 -8.950079 -0.836764 0.139233 44 1 0 -6.111691 -0.822616 -0.238404 45 1 0 2.418746 1.494718 1.809632 46 6 0 3.693542 1.309368 0.070166 47 1 0 3.569979 1.221020 -1.013859 48 1 0 4.223609 2.253861 0.249426 49 6 0 4.536527 0.167107 0.582918 50 6 0 4.985538 0.277520 2.012649 51 1 0 4.142134 0.202668 2.707406 52 1 0 5.712586 -0.483334 2.295237 53 1 0 5.448328 1.254941 2.184800 54 6 0 4.849987 -0.846040 -0.242218 55 1 0 4.504994 -0.794916 -1.273272 56 6 0 5.652766 -2.053070 0.085370 57 1 0 5.148881 -2.964311 -0.240670 58 1 0 5.885782 -2.144113 1.144561 59 17 0 7.240686 -2.051930 -0.788451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3939781 0.0737748 0.0659086 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.0057975088 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000034 0.000014 0.000014 Rot= 1.000000 0.000025 -0.000006 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96601478 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.16079413D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71560852D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032137 0.000169730 0.000636995 2 6 0.000328115 -0.001433361 -0.001002246 3 6 0.000499082 -0.001029316 -0.000232639 4 6 0.000170460 0.000939003 0.000756228 5 6 0.000219814 -0.000332407 0.000122924 6 6 0.000879753 -0.000078284 -0.000469270 7 1 0.000005795 0.000071886 0.000467765 8 1 0.000034674 -0.000041923 -0.000274802 9 1 0.000048992 0.000117772 0.000022779 10 1 -0.000059692 -0.000029670 0.000038854 11 1 -0.000000361 -0.000038299 -0.000087967 12 1 0.000115077 0.000049767 0.000351279 13 6 -0.000568007 0.000129201 0.000241902 14 1 -0.000094300 0.000402635 -0.000282747 15 1 0.000765110 -0.000018748 -0.000122349 16 1 -0.000287010 -0.000197440 -0.000217220 17 6 0.000196186 -0.000019699 -0.000303783 18 1 0.000116755 0.000216052 0.000215131 19 1 -0.000067529 -0.000175267 0.000033568 20 1 -0.000110029 0.000101479 -0.000188472 21 6 -0.000458819 -0.000495500 -0.000737747 22 1 0.000559395 -0.000021421 -0.000311793 23 1 -0.000203184 0.000385139 0.000302602 24 1 -0.000213322 0.000148950 0.000147815 25 6 0.000186989 0.000990661 0.000525085 26 1 0.000348090 -0.000262309 0.000122866 27 1 -0.000069621 0.000020574 -0.000435278 28 6 -0.000252596 0.000594731 0.000001037 29 1 0.000139443 -0.000333672 0.000143624 30 1 0.000097269 0.000003359 -0.000167311 31 6 -0.000472982 0.000171365 -0.000106404 32 1 0.000048252 0.000048188 -0.000011492 33 6 -0.000339503 0.000093179 0.000059634 34 6 -0.000294465 -0.001156735 0.000287996 35 1 -0.000434172 -0.000086305 0.000258546 36 1 0.000828084 0.000860521 0.000120788 37 1 0.000089343 0.000088901 -0.000537237 38 6 -0.000236271 -0.000253212 0.000211598 39 1 0.000017455 0.000090135 -0.000060861 40 7 0.000098937 0.001616935 0.000552011 41 1 -0.000115953 -0.000748101 -0.000482932 42 1 -0.000053562 -0.000182608 0.000067155 43 1 0.000159382 -0.000211772 0.000070200 44 1 -0.000205094 -0.000024651 0.000298832 45 1 0.000057471 0.000037752 0.000101693 46 6 0.000014905 -0.000433878 -0.000486600 47 1 0.000101255 0.000050621 0.000279618 48 1 0.000102433 0.000098084 0.000031688 49 6 -0.000190103 -0.000268524 -0.000133540 50 6 0.000117776 -0.000037514 -0.000151420 51 1 -0.000135809 -0.000041811 0.000061687 52 1 -0.000015004 0.000090259 -0.000067000 53 1 0.000011751 0.000013574 0.000009328 54 6 -0.000535979 0.000247582 0.000154061 55 1 0.000029914 0.000039356 0.000026090 56 6 0.000388841 -0.000287496 0.000504035 57 1 0.000106863 0.000093928 0.000014503 58 1 -0.000134624 0.000031308 -0.000355292 59 17 -0.000303533 0.000227296 -0.000013516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616935 RMS 0.000375743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Point Number: 144 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13506 NET REACTION COORDINATE UP TO THIS POINT = 20.16137 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.315863 0.322291 0.111694 2 6 0 -2.734536 0.277854 -0.459584 3 6 0 -2.356003 -1.083541 -0.154474 4 6 0 -2.962103 -2.148745 -0.950080 5 6 0 -4.467549 -2.160438 -0.483093 6 6 0 -5.079270 -0.782818 -0.623059 7 1 0 -2.903619 0.373705 -1.537050 8 1 0 -2.950404 -1.912730 -2.017546 9 1 0 -2.508276 -3.124778 -0.771351 10 1 0 -4.980314 -2.894665 -1.108423 11 1 0 -4.525407 -2.526984 0.545597 12 1 0 -5.156297 -0.520389 -1.685085 13 6 0 -4.871429 1.690361 -0.287330 14 1 0 -4.732469 1.894409 -1.352022 15 1 0 -5.945797 1.690125 -0.083076 16 1 0 -4.432854 2.505158 0.290264 17 6 0 -4.377110 0.169545 1.630220 18 1 0 -3.740198 0.899738 2.135716 19 1 0 -5.402912 0.356799 1.958146 20 1 0 -4.101952 -0.826015 1.986078 21 6 0 -1.536394 -1.453271 1.004566 22 1 0 -0.529213 -1.648907 0.596934 23 1 0 -1.435108 -0.671774 1.755871 24 1 0 -1.858402 -2.399558 1.447284 25 6 0 -1.834477 1.410427 0.032235 26 1 0 -2.358718 2.351867 -0.131695 27 1 0 -1.648779 1.346238 1.107825 28 6 0 -0.495253 1.448612 -0.726935 29 1 0 0.066362 0.527806 -0.538768 30 1 0 -0.710285 1.465073 -1.805177 31 6 0 1.535591 2.594216 0.228968 32 1 0 2.048401 3.543271 0.387012 33 6 0 0.347145 2.655900 -0.391185 34 6 0 -0.216536 3.979856 -0.835024 35 1 0 -1.125754 4.250654 -0.286293 36 1 0 0.502396 4.788314 -0.686629 37 1 0 -0.481672 3.959473 -1.898733 38 6 0 2.299100 1.403827 0.724316 39 1 0 1.760468 0.466452 0.552557 40 7 0 -8.306202 -1.602998 0.286648 41 1 0 -8.604036 -2.335508 -0.349814 42 1 0 -8.476481 -1.950635 1.224500 43 1 0 -8.945956 -0.826971 0.148704 44 1 0 -6.108031 -0.825954 -0.233683 45 1 0 2.420493 1.497357 1.811110 46 6 0 3.691936 1.307926 0.069334 47 1 0 3.567267 1.218431 -1.013965 48 1 0 4.223087 2.252355 0.246804 49 6 0 4.534622 0.166134 0.583063 50 6 0 4.985077 0.277523 2.012332 51 1 0 4.141369 0.201156 2.707639 52 1 0 5.712682 -0.482783 2.294099 53 1 0 5.447406 1.255216 2.184047 54 6 0 4.847143 -0.847174 -0.241213 55 1 0 4.500852 -0.796420 -1.271817 56 6 0 5.652569 -2.053567 0.086361 57 1 0 5.149727 -2.965004 -0.240041 58 1 0 5.885029 -2.144340 1.145140 59 17 0 7.239795 -2.050534 -0.788137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3939054 0.0738017 0.0659283 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.8908184904 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000053 0.000007 0.000027 Rot= 1.000000 0.000007 -0.000009 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96603828 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15968741D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72077001D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905926 -0.000395469 -0.000121928 2 6 -0.000157867 0.000130713 0.000819457 3 6 -0.000457834 0.000682806 -0.000839536 4 6 -0.000070840 -0.000254417 -0.000718326 5 6 0.000425166 -0.000031307 0.000269879 6 6 -0.000828333 -0.000050077 0.000591655 7 1 -0.000081939 -0.000017663 -0.000216936 8 1 0.000047232 -0.000017478 0.000345108 9 1 0.000073704 -0.000073758 0.000051585 10 1 -0.000009018 0.000026647 -0.000131360 11 1 -0.000067912 0.000127698 -0.000030496 12 1 -0.000006893 0.000031390 -0.000044811 13 6 0.000872235 -0.000213990 -0.000329536 14 1 -0.000221017 0.000214047 0.000046323 15 1 -0.000228071 -0.000075792 -0.000002275 16 1 -0.000134753 -0.000020295 -0.000021337 17 6 0.000326185 0.000326803 0.000073096 18 1 -0.000150447 -0.000035574 -0.000136856 19 1 -0.000038343 -0.000222705 -0.000008136 20 1 0.000028140 0.000022528 -0.000180530 21 6 0.001257359 0.000240402 0.000547636 22 1 -0.000401895 0.000046576 0.000355575 23 1 -0.000086079 -0.000238071 -0.000269064 24 1 -0.000106686 -0.000048755 -0.000021022 25 6 -0.000088296 -0.000964249 -0.000276885 26 1 -0.000271936 0.000313845 -0.000106355 27 1 0.000010230 0.000017915 0.000223133 28 6 0.000392474 -0.000377616 -0.000158533 29 1 -0.000282413 0.000527491 -0.000138355 30 1 0.000020740 0.000006291 0.000358358 31 6 0.000471319 0.000009168 0.000321128 32 1 -0.000003026 -0.000078706 0.000023552 33 6 -0.000082330 -0.000103289 -0.000138436 34 6 0.000043652 0.000638561 -0.000313101 35 1 -0.000058349 0.000007774 0.000033635 36 1 -0.000383904 -0.000515561 0.000119157 37 1 0.000165832 0.000026074 0.000122178 38 6 -0.000120855 0.000381013 0.000165648 39 1 -0.000035525 -0.000131839 -0.000059232 40 7 -0.000252050 0.000544921 0.000113451 41 1 0.000184926 0.000366284 0.000180473 42 1 0.000004470 -0.000037425 -0.000026983 43 1 0.000155208 -0.000397158 -0.000040341 44 1 0.000007272 -0.000165465 -0.000292855 45 1 -0.000037236 -0.000030782 -0.000140939 46 6 -0.000232723 -0.000175975 0.000055331 47 1 0.000025694 -0.000009459 -0.000013947 48 1 0.000015093 0.000023357 0.000021970 49 6 -0.000199911 0.000149848 0.000194924 50 6 -0.000379235 -0.000040206 -0.000001937 51 1 0.000257227 0.000069869 -0.000149056 52 1 0.000084901 -0.000001827 -0.000014786 53 1 -0.000056083 0.000020216 0.000037308 54 6 0.000003039 -0.000529504 -0.000112541 55 1 0.000075127 -0.000070112 -0.000006833 56 6 -0.000110930 0.000129756 -0.000018436 57 1 0.000042543 -0.000040141 0.000022559 58 1 0.000010560 0.000006992 -0.000029188 59 17 -0.000263527 0.000275681 0.000017770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257359 RMS 0.000285919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Point Number: 145 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13470 NET REACTION COORDINATE UP TO THIS POINT = 20.29608 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.312043 0.320415 0.110065 2 6 0 -2.734444 0.276516 -0.460004 3 6 0 -2.355572 -1.084348 -0.157020 4 6 0 -2.961422 -2.150014 -0.952691 5 6 0 -4.465839 -2.162909 -0.481504 6 6 0 -5.081018 -0.785396 -0.620674 7 1 0 -2.903563 0.372764 -1.537698 8 1 0 -2.951975 -1.911614 -2.018833 9 1 0 -2.506146 -3.125690 -0.775971 10 1 0 -4.979480 -2.898087 -1.105011 11 1 0 -4.520690 -2.528658 0.547773 12 1 0 -5.159170 -0.524000 -1.682822 13 6 0 -4.868214 1.688236 -0.290741 14 1 0 -4.736458 1.892347 -1.355574 15 1 0 -5.942223 1.688067 -0.080070 16 1 0 -4.426966 2.503715 0.282407 17 6 0 -4.372674 0.168256 1.628289 18 1 0 -3.739047 0.901694 2.134379 19 1 0 -5.400163 0.348324 1.957299 20 1 0 -4.092559 -0.826523 1.980466 21 6 0 -1.533959 -1.453465 1.003208 22 1 0 -0.527637 -1.650619 0.598055 23 1 0 -1.433421 -0.672434 1.754615 24 1 0 -1.856929 -2.399728 1.444597 25 6 0 -1.833720 1.406917 0.031954 26 1 0 -2.359059 2.349136 -0.131371 27 1 0 -1.646791 1.342022 1.107379 28 6 0 -0.494672 1.449825 -0.728304 29 1 0 0.068089 0.530598 -0.546014 30 1 0 -0.711819 1.470404 -1.805022 31 6 0 1.534955 2.595331 0.230831 32 1 0 2.046778 3.544097 0.390721 33 6 0 0.346805 2.656626 -0.390653 34 6 0 -0.216887 3.981067 -0.833504 35 1 0 -1.126792 4.251402 -0.287063 36 1 0 0.499311 4.788055 -0.680557 37 1 0 -0.477589 3.962141 -1.896404 38 6 0 2.297077 1.405139 0.726157 39 1 0 1.756931 0.467955 0.557308 40 7 0 -8.305547 -1.593982 0.290426 41 1 0 -8.602713 -2.322926 -0.348629 42 1 0 -8.475149 -1.945204 1.226175 43 1 0 -8.943500 -0.817127 0.156077 44 1 0 -6.109681 -0.828461 -0.230957 45 1 0 2.420969 1.500333 1.812554 46 6 0 3.688409 1.306231 0.068867 47 1 0 3.562163 1.215001 -1.014009 48 1 0 4.220708 2.250861 0.243640 49 6 0 4.531433 0.165107 0.583089 50 6 0 4.982052 0.277836 2.011871 51 1 0 4.139170 0.202801 2.706978 52 1 0 5.710599 -0.482050 2.293792 53 1 0 5.443708 1.256100 2.183299 54 6 0 4.845004 -0.849204 -0.240418 55 1 0 4.499485 -0.800143 -1.271326 56 6 0 5.652260 -2.054346 0.087823 57 1 0 5.150380 -2.966758 -0.237709 58 1 0 5.885492 -2.144608 1.146257 59 17 0 7.238898 -2.048364 -0.788248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3940440 0.0738445 0.0659651 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.2463626435 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000064 0.000002 0.000022 Rot= 1.000000 0.000000 -0.000005 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96606821 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15907185D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71783442D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510073 -0.000012608 -0.000293774 2 6 -0.000088921 -0.000133491 -0.000209252 3 6 0.000585173 -0.000302443 0.000143238 4 6 -0.000117044 0.000117358 0.000020968 5 6 -0.000032829 0.000230331 0.000249382 6 6 0.000590698 -0.000229169 0.000262056 7 1 0.000014536 0.000030520 -0.000155004 8 1 -0.000008428 -0.000037435 -0.000182332 9 1 0.000061717 -0.000075724 0.000067734 10 1 0.000020298 -0.000031486 -0.000121889 11 1 -0.000046079 0.000104245 -0.000127504 12 1 -0.000031016 -0.000007525 -0.000144653 13 6 -0.000269698 -0.000549927 0.000418528 14 1 0.000020152 -0.000061061 -0.000469300 15 1 0.000293398 0.000043140 -0.000106249 16 1 -0.000011264 0.000337627 0.000337809 17 6 -0.000045745 0.000853002 0.000316950 18 1 -0.000364668 -0.000365016 -0.000234848 19 1 0.000431684 -0.000158396 -0.000205036 20 1 0.000186803 -0.000232508 0.000274596 21 6 -0.000034704 0.000176672 -0.000227461 22 1 0.000300191 0.000033156 -0.000117530 23 1 -0.000143024 -0.000098107 -0.000175742 24 1 -0.000202558 -0.000181206 0.000211419 25 6 0.000037541 0.000553654 -0.000186168 26 1 0.000138428 -0.000248631 0.000182018 27 1 -0.000072429 0.000050321 0.000140523 28 6 -0.000308138 0.000054999 -0.000049569 29 1 0.000232427 -0.000474649 0.000172165 30 1 -0.000081798 -0.000008296 -0.000301722 31 6 -0.000328717 -0.000051519 0.000048207 32 1 0.000132369 0.000170533 0.000003619 33 6 0.000110602 0.000296788 0.000274480 34 6 -0.000148105 -0.000403294 0.000455214 35 1 -0.000538767 -0.000101786 0.000217654 36 1 0.000703992 0.000572566 0.000207057 37 1 -0.000183715 0.000077429 -0.001013487 38 6 0.000099613 -0.000047526 0.000340324 39 1 -0.000036451 -0.000048719 -0.000061705 40 7 0.000651145 0.000800099 0.000237004 41 1 -0.000135453 -0.000278886 -0.000432612 42 1 -0.000094978 -0.000258395 0.000604360 43 1 -0.000363938 0.000199050 -0.000181361 44 1 0.000234574 -0.000084750 -0.000018642 45 1 -0.000058440 -0.000046322 -0.000152384 46 6 -0.000010588 -0.000003660 -0.000000653 47 1 -0.000026898 -0.000017763 -0.000078856 48 1 -0.000035631 -0.000135618 -0.000005174 49 6 -0.000040049 -0.000315948 -0.000184424 50 6 0.000260898 0.000013192 -0.000076783 51 1 -0.000152167 -0.000121860 0.000205260 52 1 -0.000130356 0.000178347 -0.000005848 53 1 -0.000015964 -0.000070726 -0.000075666 54 6 -0.000097742 -0.000152941 0.000221638 55 1 -0.000005719 0.000001953 -0.000002789 56 6 -0.000175993 0.000179626 -0.000207469 57 1 0.000115977 0.000016043 -0.000009070 58 1 0.000067766 0.000046600 0.000111952 59 17 -0.000341897 0.000210141 0.000090802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013487 RMS 0.000257215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Point Number: 146 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13765 NET REACTION COORDINATE UP TO THIS POINT = 20.43373 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.312485 0.319521 0.110190 2 6 0 -2.733940 0.275612 -0.462560 3 6 0 -2.352907 -1.085573 -0.158859 4 6 0 -2.960267 -2.151348 -0.953631 5 6 0 -4.464105 -2.163608 -0.479960 6 6 0 -5.078402 -0.787549 -0.619414 7 1 0 -2.902275 0.371669 -1.540631 8 1 0 -2.953664 -1.914999 -2.021305 9 1 0 -2.504652 -3.127410 -0.775788 10 1 0 -4.977350 -2.899487 -1.103462 11 1 0 -4.518614 -2.528087 0.549478 12 1 0 -5.161124 -0.527689 -1.681757 13 6 0 -4.869640 1.685538 -0.291317 14 1 0 -4.749568 1.884729 -1.359625 15 1 0 -5.940102 1.689637 -0.068601 16 1 0 -4.420763 2.504136 0.272932 17 6 0 -4.369868 0.169325 1.629132 18 1 0 -3.753220 0.916856 2.135366 19 1 0 -5.402145 0.324356 1.956252 20 1 0 -4.067189 -0.819773 1.982429 21 6 0 -1.532511 -1.454535 1.000000 22 1 0 -0.524687 -1.648793 0.594243 23 1 0 -1.433811 -0.675087 1.753441 24 1 0 -1.853242 -2.403142 1.439923 25 6 0 -1.832991 1.407192 0.030833 26 1 0 -2.358455 2.348781 -0.128819 27 1 0 -1.646259 1.340707 1.106450 28 6 0 -0.494480 1.449539 -0.729435 29 1 0 0.069442 0.529340 -0.546038 30 1 0 -0.711027 1.470071 -1.807478 31 6 0 1.533610 2.596793 0.232690 32 1 0 2.045346 3.546056 0.392931 33 6 0 0.346120 2.657987 -0.389923 34 6 0 -0.219058 3.982604 -0.832521 35 1 0 -1.128532 4.251659 -0.283643 36 1 0 0.499019 4.790985 -0.682637 37 1 0 -0.484281 3.962900 -1.896933 38 6 0 2.296808 1.405961 0.728505 39 1 0 1.755236 0.469127 0.562223 40 7 0 -8.302698 -1.587348 0.291381 41 1 0 -8.593982 -2.316466 -0.348923 42 1 0 -8.477829 -1.935767 1.228146 43 1 0 -8.939561 -0.809486 0.150926 44 1 0 -6.105954 -0.830312 -0.227422 45 1 0 2.422313 1.503413 1.814387 46 6 0 3.686400 1.303865 0.068020 47 1 0 3.556111 1.209128 -1.014737 48 1 0 4.220509 2.248199 0.238098 49 6 0 4.529828 0.163269 0.583073 50 6 0 4.981968 0.277606 2.011547 51 1 0 4.139779 0.201778 2.708430 52 1 0 5.710493 -0.481458 2.293791 53 1 0 5.443396 1.256493 2.181084 54 6 0 4.842871 -0.851055 -0.239625 55 1 0 4.495977 -0.803221 -1.270299 56 6 0 5.651402 -2.054358 0.088914 57 1 0 5.150601 -2.968187 -0.234620 58 1 0 5.887250 -2.142387 1.147826 59 17 0 7.237102 -2.047092 -0.788205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3940780 0.0738830 0.0659973 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.3303621979 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000076 -0.000032 -0.000016 Rot= 1.000000 0.000020 -0.000004 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96608160 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15822776D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71980862D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817147 0.000054695 -0.000473651 2 6 0.000358049 0.000082867 0.000514032 3 6 -0.000644421 0.000440582 -0.001017383 4 6 0.000268779 -0.000207292 -0.000345571 5 6 0.000330785 -0.000358244 0.000065617 6 6 -0.000524583 0.000138680 0.000161447 7 1 -0.000093883 0.000046022 0.000077851 8 1 0.000113645 -0.000075848 0.000548085 9 1 -0.000146334 0.000268765 -0.000111075 10 1 -0.000003793 0.000092360 0.000080105 11 1 0.000040866 -0.000053035 0.000031139 12 1 0.000219636 0.000125556 -0.000000237 13 6 0.000397002 0.000407340 -0.000181410 14 1 0.000011058 -0.000250145 0.000263650 15 1 -0.000465497 -0.000022534 -0.000028614 16 1 -0.000198801 -0.000116471 0.000063381 17 6 -0.000099308 -0.000392776 0.000198617 18 1 -0.000329950 -0.000335201 -0.000371942 19 1 0.000542058 0.000052129 -0.000124783 20 1 -0.000114395 0.000495507 0.000125053 21 6 0.000982462 -0.000521060 0.000535503 22 1 -0.000230958 0.000132293 0.000178808 23 1 -0.000072375 -0.000086264 -0.000267638 24 1 -0.000038279 0.000238321 -0.000020100 25 6 -0.000136205 -0.000790167 -0.000052981 26 1 -0.000120451 0.000283066 -0.000207964 27 1 -0.000017759 -0.000070879 -0.000000156 28 6 0.000382030 0.000088508 -0.000249338 29 1 -0.000297017 0.000439068 -0.000047609 30 1 0.000095109 -0.000002582 0.000467317 31 6 0.000247400 -0.000146949 0.000163054 32 1 -0.000004654 -0.000088886 0.000016894 33 6 -0.000166590 -0.000092313 -0.000204342 34 6 0.000008534 -0.000007224 -0.000660616 35 1 -0.000130238 0.000009817 0.000077230 36 1 -0.000220705 -0.000299854 0.000106030 37 1 0.000314852 0.000068948 0.000565877 38 6 -0.000306734 0.000419967 0.000095638 39 1 -0.000049846 -0.000038669 -0.000023406 40 7 0.000392572 0.001900914 0.001243558 41 1 -0.000434854 -0.000834024 -0.000632567 42 1 -0.000050085 -0.000136315 -0.000308534 43 1 0.000125356 -0.000478353 -0.000066572 44 1 -0.000076802 -0.000206555 -0.000044193 45 1 0.000006153 -0.000075239 -0.000104920 46 6 -0.000210296 -0.000068811 -0.000328720 47 1 0.000119956 0.000049296 0.000329061 48 1 -0.000043948 -0.000056018 0.000004020 49 6 -0.000263268 0.000230304 0.000251094 50 6 -0.000257261 0.000246660 0.000007017 51 1 0.000109825 0.000040463 -0.000119635 52 1 0.000170257 -0.000021665 -0.000008031 53 1 -0.000101595 -0.000184635 -0.000011738 54 6 -0.000173812 -0.000383204 -0.000272092 55 1 0.000043804 -0.000006094 0.000092189 56 6 0.000190157 -0.000220464 0.000472419 57 1 0.000142438 0.000065564 0.000046576 58 1 -0.000196901 0.000019369 -0.000428715 59 17 -0.000208331 0.000190712 -0.000066729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900914 RMS 0.000332856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Point Number: 147 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14068 NET REACTION COORDINATE UP TO THIS POINT = 20.57441 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310606 0.318404 0.109740 2 6 0 -2.732566 0.275865 -0.462810 3 6 0 -2.350981 -1.085615 -0.160958 4 6 0 -2.957388 -2.152271 -0.955862 5 6 0 -4.460051 -2.165720 -0.478958 6 6 0 -5.076333 -0.789720 -0.619233 7 1 0 -2.903406 0.373537 -1.539846 8 1 0 -2.952174 -1.913050 -2.021684 9 1 0 -2.500824 -3.127409 -0.781730 10 1 0 -4.974906 -2.902873 -1.099411 11 1 0 -4.511338 -2.528838 0.551322 12 1 0 -5.157577 -0.528902 -1.681401 13 6 0 -4.871606 1.685486 -0.289441 14 1 0 -4.758548 1.881010 -1.358629 15 1 0 -5.941633 1.688723 -0.060295 16 1 0 -4.420283 2.505774 0.269318 17 6 0 -4.366673 0.167000 1.628178 18 1 0 -3.755454 0.920143 2.132032 19 1 0 -5.398262 0.313229 1.957625 20 1 0 -4.055462 -0.819074 1.982998 21 6 0 -1.527088 -1.455098 0.998388 22 1 0 -0.519393 -1.649106 0.593164 23 1 0 -1.428784 -0.674955 1.750848 24 1 0 -1.848163 -2.402548 1.438266 25 6 0 -1.832060 1.406165 0.030004 26 1 0 -2.357129 2.348907 -0.131637 27 1 0 -1.644782 1.340214 1.106016 28 6 0 -0.493563 1.451095 -0.730858 29 1 0 0.070679 0.531562 -0.550208 30 1 0 -0.711217 1.474019 -1.807724 31 6 0 1.531753 2.596751 0.234383 32 1 0 2.043195 3.545765 0.396235 33 6 0 0.346071 2.658473 -0.390007 34 6 0 -0.218108 3.982422 -0.832848 35 1 0 -1.131689 4.249577 -0.291728 36 1 0 0.494789 4.791084 -0.674546 37 1 0 -0.472712 3.964725 -1.896407 38 6 0 2.293038 1.406181 0.729242 39 1 0 1.750128 0.470083 0.564244 40 7 0 -8.303797 -1.579752 0.294029 41 1 0 -8.597099 -2.311390 -0.346632 42 1 0 -8.480330 -1.929529 1.229265 43 1 0 -8.940166 -0.801914 0.153816 44 1 0 -6.103530 -0.834615 -0.226502 45 1 0 2.420384 1.502305 1.814254 46 6 0 3.681930 1.302294 0.067012 47 1 0 3.552126 1.207460 -1.014686 48 1 0 4.216421 2.246256 0.236536 49 6 0 4.525319 0.162353 0.582714 50 6 0 4.979710 0.278329 2.010673 51 1 0 4.138638 0.201820 2.708688 52 1 0 5.709805 -0.480186 2.291868 53 1 0 5.440932 1.257192 2.179094 54 6 0 4.839072 -0.853383 -0.239101 55 1 0 4.492161 -0.806457 -1.269390 56 6 0 5.650480 -2.055850 0.089578 57 1 0 5.152155 -2.970128 -0.235679 58 1 0 5.883912 -2.143981 1.147818 59 17 0 7.236474 -2.045463 -0.787256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3942187 0.0739275 0.0660348 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.5780048749 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000071 -0.000007 -0.000012 Rot= 1.000000 -0.000005 -0.000009 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96610119 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15759741D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71750143D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062169 0.000393028 -0.000105927 2 6 -0.000143418 -0.000379235 0.000362489 3 6 0.000530236 -0.000234747 -0.000113933 4 6 0.000016336 0.000720989 0.000219915 5 6 0.000189805 0.000012816 0.000085035 6 6 -0.000078426 0.000011344 0.000320608 7 1 0.000043144 -0.000040689 -0.000326661 8 1 -0.000026250 -0.000023203 -0.000271414 9 1 0.000190773 -0.000241375 0.000191377 10 1 0.000051407 0.000029083 -0.000057104 11 1 -0.000036126 0.000051865 -0.000063376 12 1 -0.000009563 -0.000116809 -0.000062345 13 6 -0.000015995 -0.000839174 -0.000139509 14 1 0.000054737 -0.000039345 -0.000101032 15 1 0.000145031 -0.000074611 -0.000109629 16 1 0.000010545 -0.000001901 0.000325818 17 6 0.000661158 -0.000476679 0.000388617 18 1 -0.000201728 -0.000284858 -0.000084208 19 1 -0.000223582 0.000264294 -0.000092590 20 1 -0.000063453 0.000556369 -0.000038237 21 6 0.000190881 0.000344253 -0.000732194 22 1 -0.000176047 0.000110369 -0.000011659 23 1 -0.000084743 -0.000042989 -0.000106312 24 1 -0.000204580 -0.000262436 0.000239441 25 6 0.000067078 0.000503983 0.000189681 26 1 0.000065958 -0.000361073 0.000161528 27 1 -0.000120480 0.000026984 -0.000303314 28 6 -0.000138661 -0.000161039 -0.000026634 29 1 -0.000041369 -0.000055157 0.000034379 30 1 -0.000016165 -0.000056253 -0.000099206 31 6 0.000547208 0.000353972 0.000348636 32 1 0.000056633 -0.000021122 0.000033574 33 6 -0.000620349 0.000061762 -0.000076099 34 6 0.000015996 -0.000386764 0.000675414 35 1 -0.000703464 -0.000074757 0.000391458 36 1 0.000820344 0.000615155 0.000251918 37 1 -0.000283481 0.000088981 -0.001551194 38 6 0.000176120 -0.000259473 -0.000162338 39 1 -0.000081360 -0.000150064 -0.000122419 40 7 0.000071531 -0.000095385 -0.000598778 41 1 0.000201117 0.000964351 0.000543101 42 1 -0.000092450 -0.000162862 0.000460978 43 1 -0.000116024 -0.000263254 -0.000172295 44 1 -0.000099349 0.000023757 -0.000163200 45 1 0.000074398 0.000080993 0.000363913 46 6 -0.000161148 -0.000061621 0.000414521 47 1 -0.000103979 -0.000056707 -0.000341526 48 1 0.000050601 0.000075476 0.000025062 49 6 0.000288139 -0.000480908 0.000067246 50 6 -0.000189197 -0.000152601 -0.000125636 51 1 0.000103106 0.000054266 -0.000041366 52 1 -0.000041426 0.000130944 -0.000050596 53 1 -0.000088328 -0.000000901 -0.000019095 54 6 -0.000007930 -0.000101427 0.000297318 55 1 -0.000072217 -0.000030811 -0.000164034 56 6 -0.000342808 0.000340762 -0.000397457 57 1 -0.000001212 -0.000035825 0.000054046 58 1 0.000153699 -0.000053832 0.000298281 59 17 -0.000252844 0.000264091 0.000086965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551194 RMS 0.000295285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Point Number: 148 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13581 NET REACTION COORDINATE UP TO THIS POINT = 20.71022 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.307979 0.316094 0.110059 2 6 0 -2.731972 0.274939 -0.463939 3 6 0 -2.348638 -1.086499 -0.164339 4 6 0 -2.955430 -2.151110 -0.958439 5 6 0 -4.456727 -2.167192 -0.477444 6 6 0 -5.076364 -0.792333 -0.616071 7 1 0 -2.900522 0.372039 -1.542556 8 1 0 -2.953172 -1.912579 -2.025296 9 1 0 -2.497010 -3.126668 -0.784724 10 1 0 -4.971511 -2.905536 -1.096951 11 1 0 -4.504069 -2.530667 0.552858 12 1 0 -5.159199 -0.534242 -1.679196 13 6 0 -4.870701 1.680707 -0.289666 14 1 0 -4.757517 1.875902 -1.359270 15 1 0 -5.940693 1.681164 -0.060999 16 1 0 -4.421781 2.502623 0.270904 17 6 0 -4.361412 0.165698 1.628738 18 1 0 -3.748065 0.917091 2.130661 19 1 0 -5.393591 0.314903 1.957267 20 1 0 -4.051600 -0.819860 1.983695 21 6 0 -1.525431 -1.455550 0.994094 22 1 0 -0.518072 -1.649448 0.588803 23 1 0 -1.426032 -0.675547 1.745339 24 1 0 -1.845822 -2.403383 1.435856 25 6 0 -1.831770 1.405680 0.029749 26 1 0 -2.357510 2.347019 -0.127501 27 1 0 -1.643040 1.336955 1.104343 28 6 0 -0.494322 1.451567 -0.732156 29 1 0 0.070438 0.531952 -0.553200 30 1 0 -0.711683 1.476362 -1.809064 31 6 0 1.532032 2.599114 0.235930 32 1 0 2.042468 3.548124 0.399304 33 6 0 0.344765 2.659323 -0.389702 34 6 0 -0.219438 3.983625 -0.833700 35 1 0 -1.135319 4.248138 -0.291460 36 1 0 0.494482 4.793858 -0.675738 37 1 0 -0.475736 3.963882 -1.900627 38 6 0 2.292781 1.407648 0.732350 39 1 0 1.747555 0.471675 0.571362 40 7 0 -8.303838 -1.571186 0.295591 41 1 0 -8.594432 -2.294217 -0.350989 42 1 0 -8.480960 -1.925868 1.229527 43 1 0 -8.940749 -0.793245 0.160068 44 1 0 -6.103334 -0.837637 -0.223155 45 1 0 2.423165 1.508994 1.818115 46 6 0 3.678838 1.299755 0.066498 47 1 0 3.542861 1.200518 -1.015464 48 1 0 4.215632 2.243847 0.229623 49 6 0 4.523820 0.160358 0.582686 50 6 0 4.977355 0.278396 2.009914 51 1 0 4.136332 0.201562 2.707792 52 1 0 5.708678 -0.478840 2.291225 53 1 0 5.436637 1.258331 2.178009 54 6 0 4.836417 -0.855505 -0.238225 55 1 0 4.486485 -0.810927 -1.268573 56 6 0 5.648965 -2.055883 0.090773 57 1 0 5.151866 -2.971909 -0.232526 58 1 0 5.884968 -2.142443 1.149655 59 17 0 7.234688 -2.043788 -0.786710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3943886 0.0739734 0.0660762 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.9324260042 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000059 -0.000044 -0.000046 Rot= 1.000000 0.000015 -0.000005 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96612580 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15770408D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71838801D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032931 -0.000057534 -0.000215189 2 6 0.000046607 -0.000153568 -0.000560015 3 6 0.000233898 0.000554990 0.000184137 4 6 0.000184847 -0.000773859 -0.000653735 5 6 -0.000146829 -0.000179083 0.000094722 6 6 0.000650136 -0.000329772 -0.000285523 7 1 -0.000094530 0.000092476 0.000411439 8 1 -0.000013990 -0.000057375 0.000314281 9 1 -0.000179169 0.000298494 -0.000050753 10 1 0.000118761 0.000096498 0.000062738 11 1 -0.000066676 0.000019074 -0.000035700 12 1 0.000013843 0.000097014 0.000200068 13 6 0.000062915 0.000335964 0.000096418 14 1 0.000052360 0.000034931 0.000195127 15 1 0.000024602 0.000028700 -0.000140003 16 1 -0.000271356 -0.000470665 -0.000222448 17 6 -0.000297695 -0.000275314 -0.000077015 18 1 -0.000010103 0.000206073 0.000196474 19 1 0.000300332 0.000133062 0.000061777 20 1 -0.000043232 0.000042541 0.000101970 21 6 0.000396646 -0.000625205 -0.000247411 22 1 0.000024697 -0.000009169 -0.000094973 23 1 -0.000090197 0.000354019 0.000306858 24 1 -0.000065399 0.000201493 -0.000085767 25 6 0.000208402 -0.000664355 -0.000155462 26 1 -0.000343342 0.000501099 -0.000163147 27 1 0.000018956 -0.000010454 0.000323790 28 6 0.000224388 0.000230654 0.000040467 29 1 -0.000039073 -0.000023664 0.000073327 30 1 -0.000076124 -0.000068726 -0.000050307 31 6 -0.001368608 -0.000426309 -0.000364803 32 1 0.000080566 0.000093580 -0.000072290 33 6 0.001311456 0.000398164 0.000463081 34 6 -0.000730884 -0.000109902 -0.000554631 35 1 0.000348359 -0.000021929 -0.000279770 36 1 -0.000132401 -0.000238113 0.000068992 37 1 0.000325905 0.000261655 0.000769283 38 6 -0.000173877 0.000299734 0.000742261 39 1 0.000021547 0.000134372 0.000036985 40 7 0.000672474 0.002028598 0.001486769 41 1 -0.000527101 -0.001358527 -0.000837029 42 1 -0.000009938 -0.000318153 -0.000285768 43 1 -0.000088494 0.000076258 -0.000137351 44 1 -0.000068451 0.000025491 0.000085011 45 1 -0.000085453 -0.000207805 -0.000601945 46 6 0.000045887 -0.000278719 -0.000593247 47 1 0.000224006 0.000054518 0.000500704 48 1 -0.000066924 -0.000064396 -0.000004012 49 6 -0.000577124 0.000475093 0.000013371 50 6 0.000141159 -0.000067441 0.000112090 51 1 0.000056349 -0.000046617 -0.000024691 52 1 -0.000027669 0.000158851 0.000078603 53 1 -0.000044720 -0.000064955 -0.000049897 54 6 -0.000288435 -0.000373730 -0.000685204 55 1 0.000197294 0.000024145 0.000417106 56 6 0.000171996 -0.000343609 0.000373805 57 1 0.000110026 0.000150310 0.000099185 58 1 -0.000135768 -0.000011515 -0.000361963 59 17 -0.000237781 0.000222611 -0.000020793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028598 RMS 0.000383116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 20 Point Number: 149 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13968 NET REACTION COORDINATE UP TO THIS POINT = 20.84990 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.306831 0.314078 0.110562 2 6 0 -2.731473 0.274284 -0.466022 3 6 0 -2.346729 -1.086528 -0.166221 4 6 0 -2.953602 -2.153225 -0.960961 5 6 0 -4.454435 -2.169490 -0.477215 6 6 0 -5.072381 -0.795455 -0.615131 7 1 0 -2.902747 0.373563 -1.542464 8 1 0 -2.953569 -1.913303 -2.026960 9 1 0 -2.494646 -3.128091 -0.788762 10 1 0 -4.969028 -2.907733 -1.096631 11 1 0 -4.500125 -2.533117 0.553080 12 1 0 -5.158452 -0.536250 -1.676934 13 6 0 -4.871290 1.677249 -0.291475 14 1 0 -4.750327 1.873453 -1.359871 15 1 0 -5.942541 1.675486 -0.072066 16 1 0 -4.428236 2.498138 0.273228 17 6 0 -4.360116 0.166664 1.630231 18 1 0 -3.734308 0.909587 2.130482 19 1 0 -5.386823 0.333486 1.962575 20 1 0 -4.064462 -0.823100 1.986747 21 6 0 -1.522924 -1.456243 0.991587 22 1 0 -0.515303 -1.649860 0.585310 23 1 0 -1.426865 -0.676175 1.745506 24 1 0 -1.846111 -2.404692 1.429689 25 6 0 -1.832110 1.405266 0.028953 26 1 0 -2.359682 2.347203 -0.129820 27 1 0 -1.644837 1.337649 1.104965 28 6 0 -0.493485 1.452088 -0.731686 29 1 0 0.071035 0.532282 -0.552307 30 1 0 -0.711514 1.475965 -1.809167 31 6 0 1.528876 2.599251 0.238393 32 1 0 2.039875 3.548697 0.401614 33 6 0 0.345622 2.661116 -0.389063 34 6 0 -0.220616 3.984837 -0.833592 35 1 0 -1.139329 4.247492 -0.298302 36 1 0 0.489124 4.795707 -0.669472 37 1 0 -0.468552 3.968997 -1.899131 38 6 0 2.290847 1.408259 0.734259 39 1 0 1.744089 0.473014 0.576036 40 7 0 -8.301990 -1.562448 0.298262 41 1 0 -8.598240 -2.284197 -0.351454 42 1 0 -8.476277 -1.924222 1.229203 43 1 0 -8.938795 -0.783055 0.169855 44 1 0 -6.099183 -0.839509 -0.220081 45 1 0 2.423272 1.507385 1.817783 46 6 0 3.676087 1.298037 0.065247 47 1 0 3.538840 1.197603 -1.015379 48 1 0 4.213843 2.241869 0.225739 49 6 0 4.520222 0.159615 0.582386 50 6 0 4.976021 0.279061 2.009551 51 1 0 4.136000 0.202261 2.708330 52 1 0 5.707812 -0.477118 2.291983 53 1 0 5.434686 1.259700 2.175738 54 6 0 4.834124 -0.857450 -0.237930 55 1 0 4.484877 -0.813371 -1.267313 56 6 0 5.649210 -2.056867 0.092009 57 1 0 5.152725 -2.973493 -0.229951 58 1 0 5.885229 -2.143160 1.150173 59 17 0 7.233831 -2.042592 -0.786813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3943978 0.0740114 0.0661088 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.0862243897 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000010 0.000027 0.000025 Rot= 1.000000 0.000007 -0.000003 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96615062 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15699750D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71950963D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062775 -0.000134068 0.000081720 2 6 0.000408836 -0.000101412 0.000968320 3 6 -0.000098255 -0.000352275 -0.000793414 4 6 0.000273571 0.000551704 0.000226394 5 6 0.000605191 -0.000531368 0.000003140 6 6 -0.000901787 0.000106095 0.000484391 7 1 -0.000101040 -0.000024014 -0.000495249 8 1 0.000019047 -0.000052995 -0.000017448 9 1 0.000056448 0.000001924 0.000070815 10 1 -0.000068610 0.000029361 0.000050807 11 1 -0.000072117 -0.000010089 -0.000033882 12 1 0.000105533 0.000106112 -0.000305831 13 6 0.000360738 -0.000042244 -0.000300487 14 1 0.000064118 0.000154295 0.000086569 15 1 -0.000340455 -0.000092415 0.000085947 16 1 -0.000017125 0.000153198 0.000049772 17 6 0.001021127 -0.000348396 -0.000232761 18 1 -0.000096097 0.000019727 -0.000058249 19 1 -0.000709868 0.000091864 0.000046751 20 1 -0.000030683 0.000216644 -0.000069051 21 6 0.000211759 0.000082183 0.000129313 22 1 -0.000293860 0.000138340 0.000259293 23 1 0.000085134 -0.000497059 -0.000435560 24 1 0.000188644 0.000139734 0.000169732 25 6 -0.000019977 0.000354193 0.000137308 26 1 0.000233830 -0.000347223 0.000031282 27 1 -0.000092643 -0.000025725 -0.000396813 28 6 -0.000078090 0.000433693 -0.000352130 29 1 -0.000029783 0.000104089 0.000060318 30 1 0.000138174 -0.000020540 0.000333576 31 6 0.001680398 0.000471190 0.000793283 32 1 -0.000028086 -0.000228051 0.000023170 33 6 -0.002063104 -0.000312590 -0.000732695 34 6 0.000306955 -0.000572239 0.000749977 35 1 -0.000407272 -0.000095586 0.000358832 36 1 0.000585895 0.000424979 0.000290655 37 1 -0.000153555 -0.000053961 -0.001322397 38 6 -0.000303434 -0.000082338 -0.000579415 39 1 0.000024126 -0.000094783 -0.000201478 40 7 0.000081281 0.000232479 -0.000584638 41 1 0.000166182 0.000502791 0.000371941 42 1 -0.000112657 -0.000263646 0.000539734 43 1 -0.000086233 -0.000049535 -0.000090962 44 1 0.000096499 -0.000115150 -0.000133513 45 1 0.000122529 0.000255696 0.000681044 46 6 -0.000464284 0.000051195 0.000107343 47 1 0.000054306 -0.000066265 -0.000140827 48 1 -0.000039060 0.000033900 0.000079338 49 6 0.000365212 -0.000652591 -0.000047804 50 6 -0.000107517 0.000110049 -0.000192090 51 1 -0.000061150 0.000008495 0.000069642 52 1 0.000055283 0.000069735 -0.000085798 53 1 -0.000070332 -0.000115938 -0.000030558 54 6 -0.000058586 0.000086974 0.000668084 55 1 -0.000061221 -0.000045486 -0.000313684 56 6 -0.000317662 0.000073879 -0.000139565 57 1 0.000097385 0.000039004 -0.000033050 58 1 0.000025163 0.000090965 0.000110481 59 17 -0.000211595 0.000193494 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063104 RMS 0.000373452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Point Number: 150 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13917 NET REACTION COORDINATE UP TO THIS POINT = 20.98907 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.307192 0.312968 0.109666 2 6 0 -2.729502 0.273559 -0.465574 3 6 0 -2.345033 -1.087830 -0.168108 4 6 0 -2.951390 -2.153482 -0.962939 5 6 0 -4.451115 -2.172201 -0.477447 6 6 0 -5.074549 -0.797493 -0.614187 7 1 0 -2.901133 0.371983 -1.543702 8 1 0 -2.953012 -1.913365 -2.028953 9 1 0 -2.491154 -3.128198 -0.792479 10 1 0 -4.966169 -2.911205 -1.095811 11 1 0 -4.495479 -2.536306 0.552579 12 1 0 -5.160806 -0.538946 -1.676997 13 6 0 -4.872561 1.677098 -0.291713 14 1 0 -4.740413 1.879099 -1.357851 15 1 0 -5.947477 1.666735 -0.082073 16 1 0 -4.439182 2.498609 0.280873 17 6 0 -4.357689 0.166246 1.628508 18 1 0 -3.714616 0.895677 2.127585 19 1 0 -5.381897 0.357322 1.962937 20 1 0 -4.083513 -0.829738 1.984378 21 6 0 -1.520734 -1.457722 0.990796 22 1 0 -0.515392 -1.657061 0.586061 23 1 0 -1.417696 -0.676933 1.739580 24 1 0 -1.846162 -2.401100 1.435164 25 6 0 -1.831611 1.405751 0.028406 26 1 0 -2.359557 2.346323 -0.128418 27 1 0 -1.642382 1.336577 1.102983 28 6 0 -0.494455 1.454641 -0.733315 29 1 0 0.070543 0.534777 -0.554573 30 1 0 -0.711141 1.480533 -1.809712 31 6 0 1.530097 2.600585 0.238712 32 1 0 2.040518 3.549333 0.402843 33 6 0 0.343044 2.660796 -0.388530 34 6 0 -0.218952 3.983914 -0.832830 35 1 0 -1.142675 4.243467 -0.302812 36 1 0 0.488478 4.796401 -0.662153 37 1 0 -0.461572 3.967519 -1.902675 38 6 0 2.289593 1.409054 0.735256 39 1 0 1.741635 0.474179 0.578609 40 7 0 -8.302009 -1.557276 0.301046 41 1 0 -8.602615 -2.271376 -0.352892 42 1 0 -8.472678 -1.925808 1.231336 43 1 0 -8.937804 -0.774881 0.182144 44 1 0 -6.099855 -0.845696 -0.217782 45 1 0 2.424534 1.513641 1.820757 46 6 0 3.673389 1.296711 0.065274 47 1 0 3.534918 1.193704 -1.015621 48 1 0 4.211801 2.240515 0.223880 49 6 0 4.519569 0.158328 0.582682 50 6 0 4.976018 0.279306 2.009284 51 1 0 4.136242 0.200909 2.709346 52 1 0 5.709355 -0.475722 2.290812 53 1 0 5.433802 1.260438 2.174190 54 6 0 4.832246 -0.858423 -0.237047 55 1 0 4.481987 -0.816143 -1.267221 56 6 0 5.647505 -2.057095 0.092204 57 1 0 5.152511 -2.973965 -0.230852 58 1 0 5.883596 -2.142359 1.151146 59 17 0 7.232863 -2.041283 -0.786362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3944360 0.0740343 0.0661277 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.0652542766 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000077 -0.000011 0.000008 Rot= 1.000000 0.000005 -0.000006 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96614746 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15808001D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71946361D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250954 0.000083028 0.000019737 2 6 -0.000370741 -0.000330094 -0.000843059 3 6 0.000465403 0.000210866 0.000438392 4 6 0.000052648 0.000083252 -0.000118231 5 6 -0.000325482 0.000375719 -0.000185245 6 6 0.001102660 -0.000820330 -0.000231712 7 1 0.000027413 0.000025618 0.000471463 8 1 0.000043012 0.000026652 0.000034481 9 1 0.000003808 0.000065441 0.000112338 10 1 0.000026625 0.000093189 0.000020714 11 1 -0.000021607 0.000013928 0.000072248 12 1 -0.000056896 0.000000717 0.000241375 13 6 -0.000159366 -0.000313123 -0.000078235 14 1 -0.000232731 0.000077176 0.000155522 15 1 0.000770150 0.000203398 -0.000281093 16 1 -0.000107696 -0.000324548 -0.000009737 17 6 -0.000568074 0.000311420 0.000637012 18 1 -0.000350347 -0.000103424 -0.000169712 19 1 0.000700838 -0.000340342 -0.000115003 20 1 0.000052179 0.000137958 -0.000088122 21 6 -0.000332557 0.000072336 -0.001074054 22 1 0.000514882 -0.000189755 -0.000343244 23 1 -0.000124428 0.000768409 0.000670369 24 1 -0.000232406 -0.000617893 0.000221969 25 6 -0.000060240 -0.000514749 -0.000068718 26 1 -0.000335552 0.000328905 -0.000068569 27 1 0.000031868 0.000028569 0.000219324 28 6 0.000149302 -0.000728265 0.000364838 29 1 -0.000103521 0.000087162 -0.000060692 30 1 -0.000163658 -0.000080532 -0.000415962 31 6 -0.002002355 -0.000405710 -0.000651076 32 1 0.000061914 0.000165081 -0.000061403 33 6 0.002610602 0.000520202 0.001154597 34 6 -0.001137348 0.000398810 -0.000947022 35 1 0.000016388 -0.000006731 -0.000016862 36 1 0.000249756 -0.000002097 0.000071348 37 1 0.000282551 0.000327762 0.000491107 38 6 0.000169379 0.000283419 0.001127207 39 1 -0.000004771 0.000001047 0.000075621 40 7 -0.000013257 0.001236253 0.001081843 41 1 -0.000198043 -0.000478837 -0.000290142 42 1 0.000029155 0.000006905 -0.000536953 43 1 0.000223690 -0.000358168 -0.000016496 44 1 -0.000283247 0.000139367 0.000064294 45 1 -0.000190225 -0.000330030 -0.000965564 46 6 0.000229337 -0.000453252 -0.000235173 47 1 0.000114408 0.000073750 0.000268452 48 1 -0.000030698 0.000021379 -0.000026249 49 6 -0.000542466 0.000522454 0.000201909 50 6 -0.000310612 -0.000097180 0.000060288 51 1 0.000318007 0.000103893 -0.000252108 52 1 0.000057209 0.000072669 -0.000013507 53 1 -0.000105166 -0.000046272 0.000046724 54 6 -0.000149737 -0.000500948 -0.000667194 55 1 0.000076781 0.000094282 0.000342613 56 6 0.000214913 -0.000033294 0.000396404 57 1 0.000027606 -0.000024093 0.000067648 58 1 -0.000059984 -0.000063584 -0.000364263 59 17 -0.000300229 0.000202234 0.000065565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610602 RMS 0.000451406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Point Number: 151 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13729 NET REACTION COORDINATE UP TO THIS POINT = 21.12636 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.304560 0.310675 0.109883 2 6 0 -2.728994 0.271612 -0.466901 3 6 0 -2.343730 -1.088741 -0.169219 4 6 0 -2.950088 -2.152647 -0.964068 5 6 0 -4.450161 -2.173641 -0.477500 6 6 0 -5.071821 -0.800334 -0.613084 7 1 0 -2.902272 0.371300 -1.543597 8 1 0 -2.952652 -1.912251 -2.030177 9 1 0 -2.488726 -3.126926 -0.793998 10 1 0 -4.965087 -2.912243 -1.096015 11 1 0 -4.492736 -2.538907 0.552363 12 1 0 -5.159738 -0.541306 -1.675240 13 6 0 -4.868380 1.672591 -0.294301 14 1 0 -4.737318 1.874110 -1.360008 15 1 0 -5.942073 1.666113 -0.086562 16 1 0 -4.434449 2.492676 0.279414 17 6 0 -4.357358 0.164404 1.629509 18 1 0 -3.713584 0.893304 2.127600 19 1 0 -5.380172 0.354782 1.964661 20 1 0 -4.082915 -0.831819 1.983673 21 6 0 -1.520521 -1.460436 0.987321 22 1 0 -0.513520 -1.658067 0.580917 23 1 0 -1.420556 -0.678596 1.738384 24 1 0 -1.845492 -2.406444 1.432006 25 6 0 -1.831047 1.403505 0.027428 26 1 0 -2.360492 2.344267 -0.129984 27 1 0 -1.642252 1.334520 1.102289 28 6 0 -0.492528 1.453911 -0.733313 29 1 0 0.072722 0.534728 -0.555400 30 1 0 -0.709992 1.478941 -1.810719 31 6 0 1.528043 2.602011 0.241488 32 1 0 2.038588 3.551011 0.406404 33 6 0 0.345103 2.663675 -0.388022 34 6 0 -0.219667 3.987341 -0.834526 35 1 0 -1.148092 4.243463 -0.311777 36 1 0 0.484578 4.801062 -0.656159 37 1 0 -0.450652 3.973907 -1.904943 38 6 0 2.288148 1.410202 0.737032 39 1 0 1.739342 0.475852 0.580804 40 7 0 -8.302529 -1.548512 0.305480 41 1 0 -8.602949 -2.260053 -0.352497 42 1 0 -8.473656 -1.923975 1.231613 43 1 0 -8.939714 -0.767571 0.191137 44 1 0 -6.097780 -0.844859 -0.214777 45 1 0 2.422904 1.511852 1.820379 46 6 0 3.671648 1.295826 0.065426 47 1 0 3.533223 1.192976 -1.014612 48 1 0 4.210216 2.239627 0.223456 49 6 0 4.516798 0.157996 0.582490 50 6 0 4.973603 0.279591 2.008455 51 1 0 4.135002 0.201261 2.708373 52 1 0 5.708740 -0.474234 2.289692 53 1 0 5.429604 1.261355 2.173705 54 6 0 4.829904 -0.859539 -0.236929 55 1 0 4.478627 -0.817475 -1.266181 56 6 0 5.646755 -2.057162 0.092997 57 1 0 5.152517 -2.974772 -0.229292 58 1 0 5.883019 -2.142514 1.151257 59 17 0 7.231346 -2.039922 -0.786202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3944297 0.0740739 0.0661604 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.3855347511 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000042 -0.000028 -0.000045 Rot= 1.000000 -0.000003 0.000000 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96618265 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15626537D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72092990D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157022 -0.000714618 0.000092182 2 6 0.000263602 0.000149742 0.000144721 3 6 -0.000114300 0.000066567 -0.000381769 4 6 -0.000219434 -0.000849442 -0.000616425 5 6 0.000383925 -0.000218677 0.000069755 6 6 -0.000325782 0.000150786 0.000218955 7 1 0.000046942 -0.000048119 -0.000130457 8 1 0.000007284 0.000002363 0.000145296 9 1 -0.000085156 -0.000014414 0.000000258 10 1 0.000020531 -0.000037024 -0.000077291 11 1 -0.000047210 0.000048993 -0.000013745 12 1 -0.000045405 0.000025925 -0.000036625 13 6 0.000072637 0.000506333 0.000299588 14 1 0.000157541 0.000138415 -0.000210492 15 1 -0.000271224 -0.000032130 0.000118586 16 1 -0.000079237 0.000041775 -0.000178438 17 6 0.000449430 0.000173282 -0.000216961 18 1 -0.000226339 0.000029051 0.000075962 19 1 -0.000032128 -0.000136331 -0.000114535 20 1 0.000117410 0.000019596 0.000103974 21 6 0.000694848 -0.000170745 0.000996306 22 1 -0.000446538 0.000078709 0.000266798 23 1 0.000129753 -0.000333614 -0.000179905 24 1 0.000235134 0.000635814 -0.000488921 25 6 0.000072321 0.000333244 -0.000130447 26 1 0.000147937 -0.000157416 0.000071274 27 1 -0.000045440 0.000044959 0.000116726 28 6 -0.000156303 0.000646866 -0.000335849 29 1 0.000144336 -0.000091155 0.000114321 30 1 0.000090205 0.000040558 0.000248621 31 6 0.000707581 0.000248340 0.000316965 32 1 0.000046681 -0.000045013 0.000034299 33 6 -0.001407923 -0.000299691 -0.000473207 34 6 0.000197405 -0.000368953 0.000415379 35 1 -0.000080434 -0.000121599 0.000066081 36 1 0.000236965 0.000003994 0.000197860 37 1 -0.000130041 0.000093573 -0.000665699 38 6 -0.000122461 -0.000240558 -0.000332608 39 1 -0.000044854 -0.000072383 -0.000072656 40 7 0.000215498 0.000340476 -0.000201031 41 1 0.000065419 0.000039152 -0.000081117 42 1 -0.000057430 -0.000202517 0.000586326 43 1 -0.000165876 0.000227930 -0.000069952 44 1 0.000316982 -0.000096800 -0.000254032 45 1 0.000124278 0.000062169 0.000471907 46 6 -0.000237591 0.000168976 0.000164540 47 1 -0.000098102 0.000023734 -0.000265698 48 1 0.000064893 0.000006972 -0.000012158 49 6 -0.000083295 -0.000202761 0.000016730 50 6 0.000351752 -0.000132220 0.000008949 51 1 -0.000170542 -0.000101646 0.000164572 52 1 -0.000138936 0.000190832 -0.000016098 53 1 0.000014459 0.000042161 -0.000037533 54 6 -0.000201324 -0.000055494 0.000080326 55 1 0.000044346 0.000006045 -0.000032275 56 6 -0.000103710 -0.000065792 -0.000078253 57 1 0.000035042 -0.000000422 0.000021767 58 1 0.000030849 0.000026240 0.000051383 59 17 -0.000191949 0.000195964 0.000023771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407923 RMS 0.000268490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Point Number: 152 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13276 NET REACTION COORDINATE UP TO THIS POINT = 21.25912 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.304421 0.309469 0.109313 2 6 0 -2.727191 0.271234 -0.468673 3 6 0 -2.341593 -1.089379 -0.171484 4 6 0 -2.948604 -2.156584 -0.966746 5 6 0 -4.447260 -2.175913 -0.477624 6 6 0 -5.070741 -0.802134 -0.613221 7 1 0 -2.899696 0.370362 -1.546013 8 1 0 -2.952336 -1.915282 -2.032123 9 1 0 -2.487185 -3.130563 -0.796451 10 1 0 -4.962613 -2.915020 -1.095122 11 1 0 -4.488848 -2.539888 0.552769 12 1 0 -5.158937 -0.543558 -1.675506 13 6 0 -4.869771 1.671784 -0.294299 14 1 0 -4.747068 1.868155 -1.362728 15 1 0 -5.942364 1.667573 -0.076169 16 1 0 -4.428975 2.492593 0.271921 17 6 0 -4.355514 0.164406 1.629505 18 1 0 -3.728738 0.906528 2.130943 19 1 0 -5.383407 0.333527 1.961813 20 1 0 -4.060759 -0.825986 1.986853 21 6 0 -1.518179 -1.460319 0.987358 22 1 0 -0.513230 -1.661051 0.583491 23 1 0 -1.419372 -0.680400 1.739327 24 1 0 -1.848216 -2.403877 1.426058 25 6 0 -1.830616 1.404531 0.026995 26 1 0 -2.359928 2.344318 -0.128756 27 1 0 -1.641223 1.334162 1.101199 28 6 0 -0.493418 1.456839 -0.734752 29 1 0 0.073581 0.537496 -0.557936 30 1 0 -0.710098 1.483625 -1.811351 31 6 0 1.527312 2.602901 0.243151 32 1 0 2.036628 3.551623 0.410880 33 6 0 0.342507 2.663615 -0.387484 34 6 0 -0.218100 3.986596 -0.834204 35 1 0 -1.156825 4.236301 -0.327472 36 1 0 0.478458 4.802721 -0.640447 37 1 0 -0.433832 3.977116 -1.909189 38 6 0 2.287158 1.409849 0.738936 39 1 0 1.736699 0.476019 0.584490 40 7 0 -8.301509 -1.541772 0.309009 41 1 0 -8.596158 -2.250588 -0.352795 42 1 0 -8.477724 -1.919740 1.233873 43 1 0 -8.940044 -0.761693 0.193214 44 1 0 -6.095659 -0.847158 -0.214284 45 1 0 2.424810 1.513653 1.823783 46 6 0 3.669077 1.295112 0.064881 47 1 0 3.525803 1.190435 -1.015570 48 1 0 4.209330 2.238913 0.218911 49 6 0 4.515285 0.157124 0.582709 50 6 0 4.972952 0.280035 2.008745 51 1 0 4.133923 0.198773 2.709133 52 1 0 5.709120 -0.472516 2.289455 53 1 0 5.426811 1.262950 2.174047 54 6 0 4.827841 -0.860847 -0.236324 55 1 0 4.475875 -0.819888 -1.265588 56 6 0 5.645856 -2.057865 0.093502 57 1 0 5.152117 -2.976253 -0.227578 58 1 0 5.883192 -2.142677 1.151993 59 17 0 7.230419 -2.038930 -0.786366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3943523 0.0741016 0.0661847 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.2744487663 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000010 -0.000028 0.000017 Rot= 1.000000 0.000007 0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96620191 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15561808D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72021127D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335738 -0.000206448 0.000237928 2 6 -0.000070698 0.000045863 -0.000018730 3 6 0.000058711 -0.000386429 -0.000358471 4 6 0.000323982 0.001059607 0.000667202 5 6 0.000031551 0.000128751 0.000080835 6 6 0.000395991 -0.000375249 0.000134447 7 1 -0.000082559 0.000069662 0.000167983 8 1 0.000070461 -0.000046429 -0.000182147 9 1 0.000053539 -0.000039164 0.000027492 10 1 -0.000124135 -0.000058801 -0.000021717 11 1 -0.000056575 0.000020092 -0.000035682 12 1 -0.000052275 0.000041106 0.000020247 13 6 -0.000278175 -0.000251151 -0.000267387 14 1 -0.000005660 0.000139399 0.000286726 15 1 0.000319767 -0.000013276 -0.000102739 16 1 -0.000009070 0.000302858 0.000039720 17 6 0.000374001 -0.000405050 0.000237069 18 1 -0.000271970 -0.000115550 -0.000467930 19 1 0.000185528 -0.000163749 -0.000138369 20 1 -0.000237409 0.000536886 -0.000206534 21 6 -0.000818835 0.000800732 -0.000805115 22 1 0.000773066 -0.000070895 -0.000206906 23 1 0.000128538 0.000112946 0.000069407 24 1 -0.000086935 -0.001059463 0.000777992 25 6 0.000055968 -0.000776485 -0.000410455 26 1 -0.000330539 0.000373588 -0.000057974 27 1 0.000019103 -0.000015015 0.000379677 28 6 0.000201252 -0.000860610 0.000134452 29 1 -0.000254808 0.000213674 -0.000034463 30 1 -0.000156232 -0.000014995 -0.000285270 31 6 -0.001297138 -0.000705631 -0.000167811 32 1 0.000095516 0.000136544 -0.000081111 33 6 0.002052785 0.000470286 0.001076973 34 6 -0.000958708 0.000205483 -0.000930921 35 1 -0.000175873 -0.000036847 0.000323209 36 1 0.000501415 0.000152757 0.000163111 37 1 0.000209119 0.000229266 0.000000998 38 6 -0.000162832 0.000694454 0.000768050 39 1 0.000098373 -0.000007330 -0.000015542 40 7 0.000151684 0.001204261 0.000845950 41 1 -0.000229083 -0.000758188 -0.000586391 42 1 0.000059178 -0.000119892 -0.000001807 43 1 0.000073797 0.000068271 -0.000034989 44 1 -0.000116481 -0.000134615 -0.000140136 45 1 -0.000170904 -0.000145117 -0.000784810 46 6 -0.000098149 -0.000379566 -0.000437545 47 1 0.000276006 -0.000010499 0.000462046 48 1 -0.000154073 -0.000118944 0.000047171 49 6 -0.000246042 0.000211635 -0.000164893 50 6 -0.000310968 -0.000080196 0.000032246 51 1 0.000255966 0.000029212 -0.000149140 52 1 0.000061521 0.000082955 0.000010923 53 1 -0.000058113 -0.000080240 -0.000038616 54 6 -0.000140975 -0.000170495 -0.000010501 55 1 0.000058883 0.000048008 0.000109726 56 6 0.000016088 -0.000049457 0.000234099 57 1 0.000099381 0.000052346 -0.000040695 58 1 -0.000047372 0.000073101 -0.000203533 59 17 -0.000334318 0.000152031 0.000052651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052785 RMS 0.000393511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Point Number: 153 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14316 NET REACTION COORDINATE UP TO THIS POINT = 21.40228 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303703 0.308384 0.108216 2 6 0 -2.727244 0.271177 -0.467464 3 6 0 -2.340634 -1.090038 -0.172093 4 6 0 -2.947366 -2.153740 -0.966357 5 6 0 -4.446367 -2.176010 -0.476797 6 6 0 -5.070819 -0.803445 -0.612858 7 1 0 -2.901010 0.371481 -1.544288 8 1 0 -2.951877 -1.914155 -2.033008 9 1 0 -2.485181 -3.128101 -0.797635 10 1 0 -4.961159 -2.916485 -1.093936 11 1 0 -4.487031 -2.539654 0.553480 12 1 0 -5.160606 -0.545525 -1.675197 13 6 0 -4.871546 1.670696 -0.293611 14 1 0 -4.761597 1.863223 -1.363801 15 1 0 -5.940751 1.668533 -0.061437 16 1 0 -4.423187 2.494652 0.262847 17 6 0 -4.350737 0.161297 1.626729 18 1 0 -3.740167 0.918053 2.124448 19 1 0 -5.382626 0.305897 1.958411 20 1 0 -4.034137 -0.821226 1.982854 21 6 0 -1.515660 -1.461607 0.984855 22 1 0 -0.507838 -1.658391 0.578244 23 1 0 -1.414365 -0.680966 1.734896 24 1 0 -1.839094 -2.409015 1.429858 25 6 0 -1.829347 1.402403 0.027010 26 1 0 -2.359239 2.343451 -0.129882 27 1 0 -1.641341 1.333545 1.102961 28 6 0 -0.491860 1.455171 -0.734775 29 1 0 0.074515 0.536325 -0.558806 30 1 0 -0.710417 1.482388 -1.811751 31 6 0 1.525836 2.603028 0.245271 32 1 0 2.036179 3.552163 0.412712 33 6 0 0.344667 2.665185 -0.387201 34 6 0 -0.218879 3.988301 -0.836240 35 1 0 -1.159670 4.235097 -0.330431 36 1 0 0.476978 4.805146 -0.638064 37 1 0 -0.428195 3.980979 -1.911731 38 6 0 2.284873 1.410572 0.739549 39 1 0 1.734090 0.477248 0.584417 40 7 0 -8.301671 -1.536469 0.310778 41 1 0 -8.594169 -2.249436 -0.350337 42 1 0 -8.481782 -1.911610 1.236268 43 1 0 -8.938827 -0.755682 0.189097 44 1 0 -6.096088 -0.851982 -0.215402 45 1 0 2.422142 1.511721 1.822611 46 6 0 3.666881 1.293583 0.064965 47 1 0 3.526041 1.188655 -1.014431 48 1 0 4.206698 2.236807 0.220117 49 6 0 4.513056 0.156477 0.582437 50 6 0 4.972690 0.279966 2.007697 51 1 0 4.135205 0.197921 2.709270 52 1 0 5.710427 -0.471241 2.287616 53 1 0 5.425591 1.263716 2.171597 54 6 0 4.825620 -0.861857 -0.235953 55 1 0 4.472824 -0.821637 -1.264790 56 6 0 5.645162 -2.057655 0.094272 57 1 0 5.153026 -2.976717 -0.226758 58 1 0 5.882488 -2.141138 1.152766 59 17 0 7.229128 -2.037922 -0.785702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3945707 0.0741321 0.0662102 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.6139166609 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000125 -0.000036 -0.000090 Rot= 1.000000 0.000002 -0.000004 -0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96621704 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15395983D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71997042D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201299 0.000135518 0.000047853 2 6 -0.000110873 -0.000377560 -0.000600649 3 6 0.000245621 0.000443220 0.000279251 4 6 -0.000076947 -0.001109643 -0.000882622 5 6 0.000141951 -0.000171618 -0.000268931 6 6 0.000403569 -0.000391414 -0.000347673 7 1 0.000168092 -0.000029340 -0.000081903 8 1 -0.000032741 0.000089848 0.000410306 9 1 -0.000114419 0.000114450 0.000060632 10 1 0.000128210 0.000139637 0.000089582 11 1 -0.000031250 -0.000007526 0.000132700 12 1 0.000085790 0.000002829 -0.000019576 13 6 0.000046845 -0.000243604 0.000090596 14 1 -0.000001558 0.000034660 0.000038026 15 1 0.000014836 0.000028495 -0.000177725 16 1 -0.000083645 -0.000079144 0.000076670 17 6 -0.000597707 0.000199465 0.000207956 18 1 -0.000068392 0.000036236 0.000161520 19 1 0.000307136 0.000075593 0.000101251 20 1 0.000017637 -0.000182520 0.000197299 21 6 0.000786965 -0.001300857 -0.000219490 22 1 -0.000870654 0.000076186 0.000258389 23 1 0.000031282 0.000395052 0.000466321 24 1 0.000322752 0.001147342 -0.000741506 25 6 -0.000206332 0.000763390 0.000548485 26 1 0.000241130 -0.000405835 0.000139220 27 1 -0.000016024 0.000028334 -0.000486546 28 6 -0.000024772 0.000646514 -0.000175973 29 1 0.000141224 -0.000110622 0.000048809 30 1 0.000084956 -0.000002713 0.000175669 31 6 0.000881051 0.000710209 0.000345649 32 1 -0.000085924 -0.000275669 -0.000015428 33 6 -0.001555950 -0.000405849 -0.000644417 34 6 0.000076401 -0.000070252 0.000408420 35 1 0.000217760 -0.000102929 -0.000114662 36 1 0.000065832 -0.000159212 0.000123861 37 1 -0.000084142 0.000036373 -0.000314476 38 6 0.000054312 -0.000459860 -0.000243617 39 1 -0.000028041 -0.000115939 -0.000054769 40 7 -0.000301592 0.000132830 -0.000080029 41 1 0.000126308 0.000480281 0.000399835 42 1 0.000037136 0.000062560 -0.000125220 43 1 0.000199417 -0.000296799 0.000013953 44 1 -0.000104944 0.000281743 0.000190154 45 1 0.000121796 0.000086048 0.000466169 46 6 -0.000255024 -0.000022274 0.000346538 47 1 -0.000107736 0.000026866 -0.000338870 48 1 0.000116062 0.000197289 -0.000017630 49 6 -0.000076908 -0.000093593 0.000201804 50 6 -0.000133119 0.000149549 -0.000026448 51 1 0.000071604 0.000028524 0.000005548 52 1 0.000076926 0.000049666 0.000004205 53 1 -0.000093716 -0.000162373 0.000003127 54 6 -0.000122930 -0.000196634 -0.000082695 55 1 0.000036469 0.000004328 -0.000015531 56 6 -0.000056075 -0.000009219 0.000189850 57 1 -0.000029742 -0.000028708 0.000028551 58 1 -0.000037444 -0.000006104 -0.000157304 59 17 -0.000141770 0.000214774 -0.000024512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555950 RMS 0.000327331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Point Number: 154 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13705 NET REACTION COORDINATE UP TO THIS POINT = 21.53932 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.300597 0.307149 0.109187 2 6 0 -2.727314 0.270420 -0.471365 3 6 0 -2.338212 -1.089658 -0.174808 4 6 0 -2.944308 -2.156785 -0.968936 5 6 0 -4.442508 -2.178452 -0.476667 6 6 0 -5.065743 -0.805674 -0.613049 7 1 0 -2.899445 0.370732 -1.548214 8 1 0 -2.950714 -1.913922 -2.033605 9 1 0 -2.481393 -3.130206 -0.800729 10 1 0 -4.957931 -2.918776 -1.092606 11 1 0 -4.482427 -2.540927 0.554383 12 1 0 -5.152128 -0.547854 -1.675442 13 6 0 -4.869536 1.668637 -0.292737 14 1 0 -4.764890 1.858705 -1.364084 15 1 0 -5.937969 1.667746 -0.056565 16 1 0 -4.418645 2.494134 0.260062 17 6 0 -4.353939 0.161161 1.629418 18 1 0 -3.755066 0.926791 2.130248 19 1 0 -5.388539 0.291475 1.957886 20 1 0 -4.023864 -0.817554 1.987975 21 6 0 -1.511830 -1.458616 0.982489 22 1 0 -0.505991 -1.655217 0.578474 23 1 0 -1.413540 -0.677514 1.734320 24 1 0 -1.835228 -2.403680 1.424665 25 6 0 -1.831365 1.403281 0.025937 26 1 0 -2.361616 2.342852 -0.128165 27 1 0 -1.643264 1.332162 1.100445 28 6 0 -0.493194 1.456526 -0.734966 29 1 0 0.073667 0.537205 -0.558098 30 1 0 -0.710219 1.483455 -1.812199 31 6 0 1.525329 2.603283 0.245768 32 1 0 2.035892 3.551550 0.413298 33 6 0 0.342277 2.664485 -0.386898 34 6 0 -0.218426 3.987424 -0.835909 35 1 0 -1.162886 4.231732 -0.335357 36 1 0 0.474987 4.803899 -0.630534 37 1 0 -0.421564 3.982746 -1.913285 38 6 0 2.283589 1.410004 0.741180 39 1 0 1.731828 0.476696 0.587502 40 7 0 -8.302473 -1.529538 0.313799 41 1 0 -8.593051 -2.240670 -0.349019 42 1 0 -8.486286 -1.905828 1.237897 43 1 0 -8.939316 -0.749287 0.191137 44 1 0 -6.091717 -0.849398 -0.215109 45 1 0 2.422691 1.513712 1.825056 46 6 0 3.664315 1.291984 0.065164 47 1 0 3.521434 1.185431 -1.014454 48 1 0 4.204665 2.235840 0.217873 49 6 0 4.510859 0.155358 0.582731 50 6 0 4.971601 0.280183 2.007386 51 1 0 4.135687 0.197231 2.710575 52 1 0 5.711423 -0.469564 2.286829 53 1 0 5.423355 1.264336 2.170113 54 6 0 4.823398 -0.863339 -0.235367 55 1 0 4.470609 -0.824244 -1.264145 56 6 0 5.644186 -2.058006 0.095042 57 1 0 5.153262 -2.977931 -0.225348 58 1 0 5.881494 -2.140865 1.153069 59 17 0 7.227876 -2.036717 -0.785868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3946754 0.0741659 0.0662443 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.7927818300 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000045 0.000049 0.000063 Rot= 1.000000 0.000008 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96623254 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15377255D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71864029D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378957 -0.000173211 0.000074458 2 6 0.000414873 0.000309011 0.000808471 3 6 0.000245656 -0.000523873 -0.000110404 4 6 0.000172552 0.000593394 0.000634408 5 6 0.000304929 0.000042457 0.000276059 6 6 -0.000494500 0.000112394 0.000189162 7 1 -0.000182908 0.000044770 -0.000082934 8 1 -0.000018621 -0.000097568 -0.000424277 9 1 0.000115416 -0.000137833 0.000061554 10 1 -0.000072833 -0.000060790 -0.000072257 11 1 0.000032254 -0.000013205 -0.000068721 12 1 -0.000154579 0.000067018 -0.000139932 13 6 -0.000242100 0.000080949 -0.000141108 14 1 0.000100866 0.000064826 0.000148880 15 1 0.000071985 -0.000005384 -0.000113764 16 1 -0.000219277 -0.000300693 -0.000050032 17 6 0.001202342 -0.000374903 0.000057400 18 1 -0.000367900 -0.000447042 -0.000278779 19 1 0.000169731 0.000118124 -0.000228245 20 1 -0.000358436 0.000566380 -0.000013896 21 6 -0.000488704 0.000886218 -0.000006327 22 1 0.000661693 -0.000050268 -0.000378166 23 1 0.000025467 -0.000187155 -0.000246653 24 1 -0.000219568 -0.000667531 0.000321170 25 6 0.000380479 -0.000555961 -0.000385823 26 1 -0.000143731 0.000355852 -0.000198653 27 1 0.000035196 -0.000069647 0.000311494 28 6 -0.000110174 -0.000355885 -0.000116619 29 1 -0.000200566 0.000246429 -0.000052218 30 1 0.000013882 -0.000003355 0.000128036 31 6 -0.000852476 -0.000271958 -0.000203300 32 1 -0.000003365 0.000087211 -0.000030061 33 6 0.001050249 0.000178651 0.000431290 34 6 -0.000701426 0.000194433 -0.000075129 35 1 0.000282808 -0.000040241 -0.000200643 36 1 0.000246080 0.000100881 0.000083453 37 1 0.000017119 0.000087676 0.000076811 38 6 -0.000091574 0.000019465 0.000346080 39 1 0.000055262 0.000060275 0.000059118 40 7 0.000012465 0.000340106 0.000204901 41 1 0.000015360 -0.000043481 -0.000003865 42 1 0.000071284 -0.000035737 0.000028637 43 1 -0.000012845 0.000132429 -0.000025336 44 1 0.000210133 -0.000177802 -0.000297379 45 1 -0.000059010 -0.000108543 -0.000315888 46 6 -0.000117460 0.000064691 -0.000148695 47 1 -0.000009799 0.000077653 0.000046600 48 1 -0.000007770 -0.000075517 -0.000037371 49 6 -0.000036500 -0.000144031 0.000082956 50 6 0.000109145 -0.000128428 0.000060591 51 1 -0.000011659 0.000010975 -0.000013954 52 1 -0.000067307 0.000135745 -0.000050369 53 1 -0.000040093 0.000029094 0.000026037 54 6 -0.000112620 -0.000111826 0.000003346 55 1 -0.000033162 0.000072628 -0.000056961 56 6 -0.000066816 -0.000096526 -0.000097548 57 1 -0.000051982 -0.000014188 -0.000005634 58 1 0.000107203 -0.000017744 0.000167809 59 17 -0.000195709 0.000210591 0.000042218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202342 RMS 0.000272889 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Point Number: 155 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13571 NET REACTION COORDINATE UP TO THIS POINT = 21.67503 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.301986 0.305134 0.108706 2 6 0 -2.725527 0.271029 -0.469101 3 6 0 -2.335003 -1.089894 -0.175555 4 6 0 -2.941039 -2.156317 -0.969463 5 6 0 -4.438791 -2.179593 -0.476516 6 6 0 -5.066075 -0.808156 -0.612538 7 1 0 -2.899796 0.371979 -1.545993 8 1 0 -2.948044 -1.916800 -2.036194 9 1 0 -2.476927 -3.130029 -0.800655 10 1 0 -4.953363 -2.921481 -1.092342 11 1 0 -4.476262 -2.542483 0.554397 12 1 0 -5.155520 -0.550631 -1.674926 13 6 0 -4.873045 1.666129 -0.294208 14 1 0 -4.761558 1.858047 -1.364771 15 1 0 -5.942152 1.662215 -0.064302 16 1 0 -4.426836 2.491070 0.261924 17 6 0 -4.349502 0.159840 1.627853 18 1 0 -3.746816 0.922023 2.126871 19 1 0 -5.382789 0.296784 1.957269 20 1 0 -4.025917 -0.819121 1.988324 21 6 0 -1.507265 -1.458842 0.980781 22 1 0 -0.499660 -1.653264 0.572773 23 1 0 -1.407719 -0.678158 1.731587 24 1 0 -1.829979 -2.406950 1.422346 25 6 0 -1.829625 1.403725 0.026548 26 1 0 -2.360432 2.344133 -0.130237 27 1 0 -1.641707 1.333721 1.101946 28 6 0 -0.493099 1.457125 -0.735743 29 1 0 0.073463 0.538179 -0.559978 30 1 0 -0.710890 1.485223 -1.812294 31 6 0 1.522633 2.602943 0.248429 32 1 0 2.032963 3.551448 0.417512 33 6 0 0.342572 2.665195 -0.386708 34 6 0 -0.218568 3.988066 -0.836781 35 1 0 -1.169464 4.227761 -0.347369 36 1 0 0.470249 4.806038 -0.620343 37 1 0 -0.408698 3.986592 -1.916243 38 6 0 2.281380 1.409377 0.743543 39 1 0 1.727988 0.476702 0.592573 40 7 0 -8.302910 -1.521736 0.315570 41 1 0 -8.594036 -2.226841 -0.352893 42 1 0 -8.486297 -1.904958 1.237416 43 1 0 -8.939507 -0.740125 0.199330 44 1 0 -6.091106 -0.855711 -0.215235 45 1 0 2.422855 1.512826 1.826192 46 6 0 3.660564 1.289855 0.063524 47 1 0 3.512999 1.180783 -1.015363 48 1 0 4.202394 2.233715 0.211142 49 6 0 4.508632 0.154109 0.582467 50 6 0 4.970546 0.281096 2.006764 51 1 0 4.134573 0.195731 2.709747 52 1 0 5.712708 -0.466341 2.285063 53 1 0 5.418850 1.266951 2.169708 54 6 0 4.820995 -0.865665 -0.234676 55 1 0 4.465964 -0.827697 -1.262800 56 6 0 5.643845 -2.058941 0.096375 57 1 0 5.153635 -2.980323 -0.221624 58 1 0 5.883438 -2.140322 1.154529 59 17 0 7.226618 -2.035205 -0.786101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948551 0.0741998 0.0662755 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1921.9281431675 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000076 -0.000030 -0.000089 Rot= 1.000000 0.000009 0.000002 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96626179 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15266984D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71983582D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505779 0.000320423 -0.000004094 2 6 -0.000255020 -0.000494639 -0.000440120 3 6 0.000102582 0.000424996 0.000085924 4 6 0.000288171 -0.000252780 -0.000328295 5 6 0.000005205 -0.000315197 -0.000139243 6 6 0.000500565 -0.000451365 -0.000275460 7 1 0.000073744 -0.000006532 0.000078902 8 1 0.000034004 0.000057834 0.000472815 9 1 -0.000164830 0.000305877 0.000011336 10 1 0.000089279 0.000160708 0.000189232 11 1 -0.000109140 0.000029685 -0.000009963 12 1 0.000058903 0.000044332 -0.000057461 13 6 0.000501307 -0.000402211 -0.000414556 14 1 -0.000055362 0.000018058 0.000291999 15 1 -0.000317049 -0.000031532 -0.000029983 16 1 -0.000022121 0.000079674 0.000188057 17 6 -0.000347033 -0.000051667 0.000194306 18 1 0.000043145 0.000124591 -0.000056145 19 1 0.000030115 0.000102073 0.000120259 20 1 -0.000017312 -0.000140520 -0.000087411 21 6 0.000488325 -0.000921251 -0.000802604 22 1 -0.000821069 0.000049750 0.000313809 23 1 -0.000020601 0.000128216 0.000271877 24 1 0.000377573 0.000628682 -0.000149731 25 6 -0.000497227 0.000311716 0.000062281 26 1 0.000149401 -0.000390745 0.000187933 27 1 0.000047419 0.000088844 -0.000211301 28 6 0.000125717 0.000026639 0.000071308 29 1 0.000080031 -0.000083433 -0.000035022 30 1 -0.000077692 -0.000031897 -0.000137460 31 6 0.000765136 0.000076339 0.000524306 32 1 -0.000042862 -0.000109209 -0.000002574 33 6 -0.000706092 0.000026967 -0.000169025 34 6 0.000036352 0.000197047 -0.000019526 35 1 0.000116236 -0.000055820 0.000025741 36 1 0.000073817 -0.000017230 0.000016563 37 1 -0.000007846 0.000075073 -0.000121446 38 6 -0.000128155 0.000166541 -0.000238455 39 1 0.000110753 -0.000043484 -0.000082157 40 7 -0.000034684 0.000568806 0.000682227 41 1 -0.000091362 -0.000327511 -0.000112246 42 1 0.000128861 0.000060787 -0.000401745 43 1 0.000087890 0.000071943 0.000018304 44 1 -0.000314462 0.000021905 0.000220339 45 1 0.000038214 0.000105847 0.000216964 46 6 -0.000249458 -0.000243549 0.000019377 47 1 0.000156962 -0.000029319 0.000137343 48 1 -0.000142936 -0.000063750 0.000062752 49 6 -0.000074063 -0.000028660 -0.000230019 50 6 -0.000202065 0.000106628 -0.000130808 51 1 0.000113381 -0.000054549 0.000039620 52 1 0.000028673 0.000034608 0.000074721 53 1 -0.000046350 -0.000074753 -0.000057219 54 6 -0.000225019 0.000057897 0.000216721 55 1 0.000061406 -0.000034903 -0.000025785 56 6 -0.000029931 -0.000115661 0.000170886 57 1 0.000064045 0.000103073 -0.000044820 58 1 -0.000060589 0.000064670 -0.000141710 59 17 -0.000222661 0.000131935 -0.000009522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921251 RMS 0.000247679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Point Number: 156 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13929 NET REACTION COORDINATE UP TO THIS POINT = 21.81432 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.299034 0.303952 0.108564 2 6 0 -2.726220 0.269400 -0.471617 3 6 0 -2.334591 -1.089886 -0.176508 4 6 0 -2.939839 -2.156790 -0.970609 5 6 0 -4.437360 -2.181151 -0.476828 6 6 0 -5.063289 -0.809878 -0.612184 7 1 0 -2.899995 0.370391 -1.548193 8 1 0 -2.947643 -1.913389 -2.034763 9 1 0 -2.475183 -3.129460 -0.804156 10 1 0 -4.951879 -2.922442 -1.092564 11 1 0 -4.475445 -2.544433 0.553784 12 1 0 -5.154540 -0.551580 -1.674140 13 6 0 -4.870526 1.664635 -0.294431 14 1 0 -4.745861 1.863160 -1.361934 15 1 0 -5.944010 1.653184 -0.079305 16 1 0 -4.436042 2.489278 0.272646 17 6 0 -4.348005 0.158623 1.627803 18 1 0 -3.723400 0.905190 2.123572 19 1 0 -5.374506 0.322234 1.962734 20 1 0 -4.047157 -0.828964 1.982973 21 6 0 -1.505160 -1.459995 0.978201 22 1 0 -0.501971 -1.659917 0.571763 23 1 0 -1.403230 -0.678698 1.728762 24 1 0 -1.829424 -2.402932 1.424198 25 6 0 -1.831802 1.402943 0.025171 26 1 0 -2.363644 2.341379 -0.128063 27 1 0 -1.643190 1.333032 1.100468 28 6 0 -0.493433 1.457320 -0.735518 29 1 0 0.073935 0.538478 -0.559545 30 1 0 -0.710677 1.484184 -1.812980 31 6 0 1.522826 2.604397 0.249666 32 1 0 2.032162 3.552772 0.420078 33 6 0 0.341313 2.666192 -0.385775 34 6 0 -0.218335 3.989204 -0.837669 35 1 0 -1.172653 4.226681 -0.352437 36 1 0 0.468232 4.808181 -0.616691 37 1 0 -0.402936 3.988612 -1.918701 38 6 0 2.280115 1.410533 0.744139 39 1 0 1.726230 0.478004 0.593853 40 7 0 -8.301902 -1.516484 0.318683 41 1 0 -8.601124 -2.217205 -0.352749 42 1 0 -8.479730 -1.907058 1.238206 43 1 0 -8.936982 -0.731770 0.213009 44 1 0 -6.088509 -0.858294 -0.212458 45 1 0 2.422568 1.515985 1.827427 46 6 0 3.658467 1.288352 0.064304 47 1 0 3.512328 1.178256 -1.014268 48 1 0 4.199899 2.231917 0.212262 49 6 0 4.506295 0.153420 0.582498 50 6 0 4.969895 0.281324 2.006111 51 1 0 4.135498 0.194814 2.711365 52 1 0 5.713137 -0.464965 2.284856 53 1 0 5.417730 1.267941 2.166805 54 6 0 4.818333 -0.866258 -0.234134 55 1 0 4.463668 -0.829874 -1.262569 56 6 0 5.642985 -2.058878 0.096907 57 1 0 5.154136 -2.980368 -0.221936 58 1 0 5.881909 -2.139486 1.154982 59 17 0 7.225438 -2.034364 -0.785688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948752 0.0742372 0.0663058 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.2337776886 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000083 0.000004 0.000042 Rot= 1.000000 -0.000003 -0.000006 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96627056 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15280154D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71976432D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468337 -0.000009798 -0.000147166 2 6 0.000395783 0.000271902 0.000498549 3 6 0.000393137 -0.000802137 -0.000135430 4 6 0.000078746 0.000356354 0.000608990 5 6 0.000411757 -0.000201858 -0.000155674 6 6 -0.000804648 -0.000114487 0.000122228 7 1 -0.000043175 -0.000045991 -0.000084761 8 1 -0.000065582 -0.000010174 -0.000664804 9 1 0.000148222 -0.000268239 0.000125404 10 1 -0.000067439 -0.000013196 -0.000033670 11 1 0.000032095 -0.000029020 0.000054199 12 1 0.000011005 -0.000006480 -0.000124918 13 6 -0.000367288 -0.000091264 0.000027752 14 1 -0.000075634 0.000092655 0.000034036 15 1 0.000558045 0.000108501 -0.000128183 16 1 -0.000143653 -0.000269943 -0.000026321 17 6 0.000907760 0.000210739 -0.000353313 18 1 -0.000055993 0.000005395 0.000215214 19 1 -0.000621666 0.000027466 0.000026796 20 1 0.000126509 -0.000299675 0.000336546 21 6 -0.001002262 0.001137369 0.000358468 22 1 0.001142998 -0.000139692 -0.000572231 23 1 0.000111221 0.000054138 -0.000071448 24 1 -0.000309045 -0.000773838 0.000141179 25 6 0.000658441 -0.000548392 0.000300658 26 1 -0.000236515 0.000615929 -0.000324259 27 1 -0.000013080 -0.000152214 -0.000199393 28 6 -0.000218375 0.000157822 -0.000343022 29 1 -0.000131384 0.000110979 0.000046281 30 1 0.000091462 0.000088738 0.000279471 31 6 -0.001031284 -0.000056483 -0.000330462 32 1 0.000080561 0.000073551 -0.000058089 33 6 0.000685162 0.000043876 0.000190643 34 6 -0.000432864 0.000200948 -0.000001099 35 1 0.000440763 -0.000045340 -0.000226486 36 1 -0.000007618 -0.000188514 -0.000002454 37 1 0.000033430 0.000056692 0.000272108 38 6 -0.000024992 -0.000125072 0.000577119 39 1 0.000002010 0.000046252 0.000061997 40 7 -0.000387010 -0.000149573 -0.000255652 41 1 0.000228210 0.000564441 0.000437285 42 1 0.000061263 0.000136717 -0.000041943 43 1 0.000200294 -0.000185405 0.000057074 44 1 0.000211128 0.000188498 -0.000138597 45 1 -0.000031807 -0.000159315 -0.000326878 46 6 -0.000210423 0.000110212 -0.000108667 47 1 -0.000057874 0.000102043 -0.000115694 48 1 0.000126917 0.000140832 -0.000045341 49 6 -0.000009873 -0.000115988 0.000370106 50 6 -0.000198188 0.000104106 0.000175044 51 1 0.000195169 0.000107608 -0.000186894 52 1 0.000070372 0.000051347 -0.000070031 53 1 -0.000130139 -0.000177726 0.000054125 54 6 0.000178600 -0.000582593 -0.000198243 55 1 -0.000002085 0.000071586 0.000072252 56 6 -0.000238374 0.000183012 -0.000013164 57 1 -0.000076220 -0.000044879 0.000027837 58 1 0.000032998 -0.000035163 0.000012793 59 17 -0.000151231 0.000222739 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142998 RMS 0.000312022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Point Number: 157 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14286 NET REACTION COORDINATE UP TO THIS POINT = 21.95718 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.299750 0.302070 0.107090 2 6 0 -2.723901 0.268628 -0.469536 3 6 0 -2.331227 -1.091220 -0.177047 4 6 0 -2.936039 -2.157821 -0.971020 5 6 0 -4.434231 -2.184000 -0.478558 6 6 0 -5.064575 -0.812760 -0.612889 7 1 0 -2.898574 0.369385 -1.546264 8 1 0 -2.943743 -1.917961 -2.037612 9 1 0 -2.470578 -3.130546 -0.802101 10 1 0 -4.947855 -2.925257 -1.095060 11 1 0 -4.472113 -2.547823 0.551925 12 1 0 -5.154568 -0.554969 -1.675293 13 6 0 -4.869678 1.662184 -0.297121 14 1 0 -4.734773 1.866067 -1.362759 15 1 0 -5.943983 1.648696 -0.093026 16 1 0 -4.442038 2.484841 0.278228 17 6 0 -4.350887 0.159233 1.627471 18 1 0 -3.716418 0.895819 2.127291 19 1 0 -5.378146 0.339728 1.959300 20 1 0 -4.066435 -0.833612 1.986574 21 6 0 -1.503342 -1.458829 0.978888 22 1 0 -0.496643 -1.655803 0.569639 23 1 0 -1.401710 -0.677554 1.728897 24 1 0 -1.827093 -2.406411 1.422088 25 6 0 -1.829852 1.403553 0.026061 26 1 0 -2.362758 2.343035 -0.130625 27 1 0 -1.640233 1.333301 1.100225 28 6 0 -0.493515 1.459121 -0.736935 29 1 0 0.073393 0.539970 -0.560720 30 1 0 -0.711473 1.487768 -1.813246 31 6 0 1.520625 2.603399 0.251329 32 1 0 2.031092 3.551808 0.420974 33 6 0 0.341920 2.666319 -0.386307 34 6 0 -0.215963 3.989463 -0.837285 35 1 0 -1.171131 4.226520 -0.354446 36 1 0 0.470091 4.807003 -0.612373 37 1 0 -0.396850 3.991623 -1.918352 38 6 0 2.277926 1.409613 0.746258 39 1 0 1.723387 0.477332 0.597254 40 7 0 -8.303408 -1.510060 0.322293 41 1 0 -8.605597 -2.203750 -0.353344 42 1 0 -8.477898 -1.907751 1.239281 43 1 0 -8.938033 -0.724474 0.225928 44 1 0 -6.089135 -0.858516 -0.211997 45 1 0 2.421735 1.513787 1.828154 46 6 0 3.655760 1.287423 0.063760 47 1 0 3.507739 1.176549 -1.014402 48 1 0 4.197545 2.231555 0.209346 49 6 0 4.505352 0.152657 0.582788 50 6 0 4.968660 0.281901 2.006179 51 1 0 4.134946 0.195439 2.710976 52 1 0 5.713656 -0.463071 2.284577 53 1 0 5.414753 1.268786 2.167213 54 6 0 4.818207 -0.867627 -0.233623 55 1 0 4.462587 -0.830786 -1.261235 56 6 0 5.641951 -2.058841 0.097058 57 1 0 5.153402 -2.980828 -0.220975 58 1 0 5.881966 -2.139515 1.154792 59 17 0 7.224194 -2.032695 -0.786680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949176 0.0742555 0.0663254 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.1649124058 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000041 0.000027 0.000020 Rot= 1.000000 0.000002 0.000002 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96627640 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15225132D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72024512D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241667 -0.000264494 0.000680435 2 6 -0.000063631 0.000005224 -0.000496514 3 6 -0.000139648 0.000493952 0.000421474 4 6 -0.000086320 -0.000321279 -0.000357622 5 6 -0.000190559 0.000372534 0.000060864 6 6 0.000846210 -0.000227859 -0.000055283 7 1 0.000087994 0.000032489 0.000009028 8 1 0.000091809 0.000040760 0.000432239 9 1 -0.000123609 0.000102908 -0.000040400 10 1 -0.000000485 -0.000079446 -0.000009204 11 1 0.000013807 -0.000048317 0.000004655 12 1 -0.000149724 0.000035319 0.000028176 13 6 0.000423606 0.000441473 -0.000329843 14 1 -0.000101372 -0.000011165 0.000265495 15 1 -0.000264214 0.000060389 0.000054042 16 1 -0.000122151 -0.000227635 -0.000156504 17 6 -0.000347463 -0.000302465 0.000441028 18 1 -0.000360303 -0.000071647 -0.000399540 19 1 0.000876516 -0.000337952 -0.000204396 20 1 -0.000133106 0.000534411 -0.000299684 21 6 0.000576177 -0.001392034 -0.000466908 22 1 -0.000823568 0.000059934 0.000405455 23 1 -0.000081788 0.000099142 0.000203854 24 1 0.000501639 0.000893287 -0.000254283 25 6 -0.000612401 0.000285299 -0.000717632 26 1 0.000167153 -0.000498170 0.000276586 27 1 0.000057823 0.000103070 0.000336246 28 6 0.000094369 -0.000447037 0.000309146 29 1 -0.000036624 0.000115263 -0.000216463 30 1 -0.000055652 -0.000041677 -0.000228943 31 6 0.000637973 0.000232091 0.000357521 32 1 -0.000046782 -0.000176668 0.000032187 33 6 -0.000407869 0.000017548 -0.000085148 34 6 -0.000437366 0.000339598 -0.000005801 35 1 0.000198277 -0.000014278 -0.000135339 36 1 0.000214278 0.000167082 0.000051209 37 1 -0.000072048 0.000031836 -0.000096411 38 6 0.000099427 -0.000235834 -0.000392313 39 1 0.000031185 -0.000038190 -0.000073232 40 7 0.000090225 0.000288113 0.000366052 41 1 -0.000024508 -0.000189084 -0.000186973 42 1 0.000081263 0.000040740 0.000009654 43 1 -0.000043029 0.000235205 0.000005093 44 1 0.000115503 -0.000245073 -0.000156772 45 1 0.000079479 0.000115571 0.000439045 46 6 -0.000015735 -0.000203051 0.000301437 47 1 -0.000045334 -0.000008637 -0.000141651 48 1 -0.000030500 -0.000048778 0.000025460 49 6 -0.000224718 -0.000009914 -0.000191412 50 6 0.000217651 -0.000085841 -0.000089297 51 1 -0.000177358 -0.000097799 0.000163027 52 1 -0.000091104 0.000100985 -0.000018089 53 1 0.000029962 0.000094878 -0.000027973 54 6 -0.000617237 0.000636607 0.000196842 55 1 -0.000057121 0.000008393 -0.000245522 56 6 0.000355250 -0.000434805 0.000127679 57 1 -0.000018523 -0.000026764 -0.000040880 58 1 0.000043739 -0.000007167 0.000097103 59 17 -0.000171132 0.000108960 0.000019002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392034 RMS 0.000297859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Point Number: 158 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13397 NET REACTION COORDINATE UP TO THIS POINT = 22.09115 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298862 0.300925 0.107224 2 6 0 -2.723213 0.267295 -0.471041 3 6 0 -2.329698 -1.091534 -0.176789 4 6 0 -2.933941 -2.158911 -0.971019 5 6 0 -4.431473 -2.184153 -0.478763 6 6 0 -5.060188 -0.814112 -0.613854 7 1 0 -2.897457 0.368041 -1.548079 8 1 0 -2.940466 -1.919282 -2.036841 9 1 0 -2.468048 -3.131248 -0.801960 10 1 0 -4.944619 -2.926443 -1.095029 11 1 0 -4.468609 -2.548227 0.551594 12 1 0 -5.151999 -0.555764 -1.675967 13 6 0 -4.869427 1.660790 -0.298348 14 1 0 -4.735490 1.863936 -1.363584 15 1 0 -5.944843 1.646824 -0.094573 16 1 0 -4.442339 2.483219 0.276342 17 6 0 -4.349344 0.156884 1.626467 18 1 0 -3.717332 0.896190 2.123816 19 1 0 -5.374796 0.332793 1.960176 20 1 0 -4.061059 -0.834338 1.983010 21 6 0 -1.498657 -1.461563 0.976049 22 1 0 -0.494907 -1.660566 0.566258 23 1 0 -1.395346 -0.679517 1.726061 24 1 0 -1.821967 -2.404887 1.422634 25 6 0 -1.830176 1.401413 0.024749 26 1 0 -2.364300 2.339495 -0.128001 27 1 0 -1.639770 1.330862 1.099650 28 6 0 -0.493504 1.459643 -0.737737 29 1 0 0.074686 0.541604 -0.565773 30 1 0 -0.712329 1.489717 -1.814153 31 6 0 1.520258 2.605202 0.253530 32 1 0 2.030145 3.552885 0.425211 33 6 0 0.341042 2.668199 -0.385315 34 6 0 -0.216320 3.992235 -0.838168 35 1 0 -1.177873 4.224733 -0.367240 36 1 0 0.465698 4.811175 -0.601822 37 1 0 -0.383566 3.997676 -1.922162 38 6 0 2.277028 1.410366 0.748495 39 1 0 1.720978 0.478528 0.601769 40 7 0 -8.301830 -1.502970 0.326354 41 1 0 -8.606960 -2.193186 -0.352360 42 1 0 -8.476232 -1.904807 1.241782 43 1 0 -8.934788 -0.714827 0.234060 44 1 0 -6.084738 -0.864000 -0.214329 45 1 0 2.423358 1.517446 1.831192 46 6 0 3.652508 1.285399 0.063649 47 1 0 3.500725 1.172058 -1.014472 48 1 0 4.195628 2.229262 0.205409 49 6 0 4.501449 0.151700 0.582730 50 6 0 4.966829 0.282455 2.005481 51 1 0 4.133990 0.191939 2.711951 52 1 0 5.714636 -0.460010 2.282319 53 1 0 5.409716 1.271104 2.165953 54 6 0 4.813201 -0.869105 -0.232892 55 1 0 4.456922 -0.834722 -1.260966 56 6 0 5.641436 -2.059906 0.098611 57 1 0 5.153863 -2.983150 -0.217535 58 1 0 5.883224 -2.138546 1.156555 59 17 0 7.222320 -2.031549 -0.786877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948730 0.0743089 0.0663674 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.3963357933 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000140 -0.000029 -0.000040 Rot= 1.000000 0.000010 -0.000001 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96630212 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.15021168D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72091024D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213094 -0.000118688 -0.000219783 2 6 0.000068421 0.000004903 -0.000087085 3 6 0.000089489 -0.000583099 -0.000528086 4 6 0.000308867 -0.000130986 0.000183764 5 6 0.000263870 -0.000574061 -0.000239105 6 6 -0.000389875 -0.000199587 -0.000222740 7 1 0.000007244 -0.000109100 0.000215337 8 1 -0.000010592 0.000155634 -0.000098500 9 1 -0.000105403 0.000027433 0.000018415 10 1 -0.000021170 0.000124926 0.000121275 11 1 -0.000106957 0.000005068 0.000079983 12 1 0.000049286 -0.000025692 0.000003653 13 6 -0.000462565 -0.000174348 0.000104664 14 1 0.000060325 0.000027620 -0.000125207 15 1 0.000397640 0.000050974 0.000037286 16 1 0.000010196 0.000171553 0.000076719 17 6 0.000420157 0.000111066 -0.000095928 18 1 -0.000044886 0.000056082 0.000058169 19 1 -0.000319551 -0.000081381 -0.000015981 20 1 0.000191789 -0.000131080 0.000132406 21 6 -0.000137184 0.001111236 0.000404490 22 1 0.000267899 -0.000047570 -0.000142169 23 1 0.000098756 -0.000164207 -0.000117735 24 1 -0.000155433 -0.000600726 0.000074428 25 6 0.000251914 0.000158673 0.000429004 26 1 -0.000029471 0.000250775 -0.000082715 27 1 -0.000030927 -0.000051706 -0.000172039 28 6 -0.000181774 0.000591852 -0.000205697 29 1 0.000198883 -0.000393246 0.000143722 30 1 0.000021128 0.000100541 -0.000094480 31 6 -0.000558830 -0.000331935 -0.000061056 32 1 0.000097717 0.000165888 0.000012528 33 6 0.000100545 0.000046623 0.000074548 34 6 0.000456392 0.000118402 -0.000297886 35 1 -0.000036639 0.000028414 0.000083592 36 1 -0.000220264 -0.000265359 -0.000087724 37 1 0.000013454 -0.000003288 0.000359820 38 6 -0.000241389 0.000264710 0.000488134 39 1 0.000019697 0.000048437 0.000039989 40 7 -0.000292473 0.000203341 0.000090126 41 1 0.000098843 0.000151212 0.000122554 42 1 0.000075951 0.000169364 -0.000136466 43 1 0.000248916 -0.000167309 0.000100617 44 1 -0.000201133 0.000175633 0.000047822 45 1 -0.000086188 -0.000112280 -0.000421841 46 6 -0.000285870 0.000074117 -0.000476806 47 1 0.000122993 0.000066146 0.000281855 48 1 0.000000723 -0.000002938 0.000009724 49 6 0.000078800 -0.000156751 0.000071589 50 6 -0.000175628 -0.000023392 0.000115700 51 1 0.000187462 0.000020102 -0.000128835 52 1 0.000014094 0.000048437 0.000003095 53 1 -0.000064146 -0.000049941 -0.000005358 54 6 0.000343321 -0.000680415 0.000018447 55 1 0.000031197 0.000046102 0.000166127 56 6 -0.000347539 0.000403916 0.000118468 57 1 0.000025965 0.000022241 -0.000013821 58 1 -0.000093383 0.000028534 -0.000205871 59 17 -0.000235759 0.000149130 -0.000005132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111236 RMS 0.000228347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Point Number: 159 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13537 NET REACTION COORDINATE UP TO THIS POINT = 22.22652 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.296710 0.299246 0.104806 2 6 0 -2.722961 0.266478 -0.470774 3 6 0 -2.327681 -1.092933 -0.178507 4 6 0 -2.931920 -2.159978 -0.971514 5 6 0 -4.429968 -2.186936 -0.478354 6 6 0 -5.060739 -0.816141 -0.614936 7 1 0 -2.897332 0.366851 -1.547661 8 1 0 -2.940691 -1.918277 -2.037021 9 1 0 -2.465927 -3.132044 -0.804008 10 1 0 -4.943220 -2.929103 -1.093366 11 1 0 -4.467860 -2.548683 0.552884 12 1 0 -5.148994 -0.559342 -1.677702 13 6 0 -4.869224 1.658724 -0.298798 14 1 0 -4.746570 1.857418 -1.366743 15 1 0 -5.940714 1.648771 -0.081142 16 1 0 -4.433439 2.483538 0.267419 17 6 0 -4.345792 0.156069 1.624907 18 1 0 -3.734696 0.912110 2.123272 19 1 0 -5.377530 0.305144 1.955011 20 1 0 -4.032298 -0.826862 1.984556 21 6 0 -1.497502 -1.459795 0.975648 22 1 0 -0.492718 -1.657003 0.564247 23 1 0 -1.393853 -0.679219 1.725383 24 1 0 -1.818912 -2.407547 1.420006 25 6 0 -1.830140 1.403138 0.025284 26 1 0 -2.364171 2.341414 -0.128294 27 1 0 -1.639424 1.331320 1.099077 28 6 0 -0.494228 1.461852 -0.738713 29 1 0 0.074346 0.542632 -0.564682 30 1 0 -0.712505 1.492096 -1.815324 31 6 0 1.517713 2.605008 0.255305 32 1 0 2.027364 3.553190 0.428308 33 6 0 0.340345 2.668908 -0.385116 34 6 0 -0.214508 3.992620 -0.837833 35 1 0 -1.182644 4.220357 -0.375658 36 1 0 0.462474 4.811768 -0.589650 37 1 0 -0.370324 4.003010 -1.923546 38 6 0 2.274244 1.410435 0.749667 39 1 0 1.717496 0.478846 0.603586 40 7 0 -8.301032 -1.497439 0.329582 41 1 0 -8.602982 -2.188535 -0.349455 42 1 0 -8.479051 -1.897773 1.244627 43 1 0 -8.932514 -0.709478 0.233828 44 1 0 -6.086116 -0.864186 -0.215704 45 1 0 2.421150 1.515613 1.831016 46 6 0 3.649643 1.284645 0.063387 47 1 0 3.498496 1.171846 -1.013507 48 1 0 4.192590 2.228429 0.204883 49 6 0 4.501382 0.150708 0.582868 50 6 0 4.966784 0.282402 2.005385 51 1 0 4.134883 0.189640 2.712152 52 1 0 5.717056 -0.458139 2.281410 53 1 0 5.407011 1.272228 2.166087 54 6 0 4.813312 -0.870543 -0.232284 55 1 0 4.454204 -0.835808 -1.259120 56 6 0 5.639435 -2.059191 0.098566 57 1 0 5.153188 -2.982912 -0.217895 58 1 0 5.880763 -2.137624 1.156074 59 17 0 7.220761 -2.031066 -0.786845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948951 0.0743430 0.0663950 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.6079527018 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000074 0.000040 0.000012 Rot= 1.000000 -0.000004 -0.000001 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96631450 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14785926D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71950712D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097699 -0.000073881 0.000639124 2 6 0.000224556 0.000522888 -0.000602740 3 6 -0.000100237 0.000505738 0.000532934 4 6 -0.000267042 -0.000120212 -0.000245932 5 6 -0.000033933 0.000636960 0.000181593 6 6 0.000633745 -0.000547640 0.000004984 7 1 0.000199458 0.000050660 -0.000003975 8 1 0.000031157 -0.000046661 -0.000039025 9 1 0.000060828 -0.000205280 0.000041029 10 1 -0.000065927 -0.000283861 -0.000181263 11 1 0.000060896 -0.000061066 -0.000004006 12 1 -0.000182733 0.000013097 0.000012886 13 6 0.000488429 0.000374915 -0.000093768 14 1 -0.000066820 -0.000020329 0.000167255 15 1 -0.000403779 -0.000016239 -0.000013341 16 1 -0.000181801 -0.000313283 -0.000164397 17 6 -0.000359077 -0.000231752 -0.000028648 18 1 0.000022626 0.000050048 -0.000098438 19 1 0.000235570 -0.000082846 -0.000006578 20 1 -0.000061465 0.000096333 -0.000005794 21 6 0.000318768 -0.001507313 -0.000349100 22 1 -0.000262020 -0.000003737 0.000175220 23 1 -0.000065153 0.000396627 0.000371561 24 1 0.000365011 0.000825779 -0.000289364 25 6 -0.000193679 -0.000526121 -0.000731590 26 1 -0.000097113 -0.000063280 0.000070432 27 1 0.000085133 0.000056070 0.000395891 28 6 0.000193275 -0.000685505 0.000172441 29 1 -0.000261488 0.000390982 -0.000262995 30 1 -0.000039388 0.000008610 0.000034719 31 6 0.000436995 0.000212689 0.000381355 32 1 -0.000011437 -0.000156399 -0.000009070 33 6 -0.000221696 -0.000080067 -0.000097581 34 6 -0.000566142 0.000625882 -0.000162252 35 1 0.000550093 -0.000016447 -0.000258675 36 1 -0.000098684 -0.000055876 -0.000120898 37 1 -0.000001768 -0.000004049 0.000391182 38 6 -0.000029182 -0.000419721 -0.000344983 39 1 0.000044229 0.000028642 -0.000071734 40 7 0.000187366 -0.000107021 0.000022413 41 1 0.000020647 0.000112353 0.000064267 42 1 0.000059868 0.000051431 0.000089895 43 1 -0.000154667 0.000299671 -0.000005159 44 1 0.000254654 0.000088597 -0.000117149 45 1 0.000092549 0.000130245 0.000442893 46 6 0.000298398 -0.000392525 0.000744858 47 1 -0.000096285 -0.000133220 -0.000532036 48 1 0.000072028 0.000104291 0.000057112 49 6 -0.000654069 0.000462272 -0.000107088 50 6 0.000125610 0.000016998 0.000019558 51 1 0.000008399 -0.000036534 -0.000008093 52 1 -0.000066816 0.000122003 0.000015898 53 1 -0.000044550 -0.000068726 -0.000019741 54 6 -0.000903614 0.000784094 -0.000293234 55 1 0.000090203 -0.000023069 -0.000057205 56 6 0.000563669 -0.000742567 0.000146581 57 1 -0.000084046 -0.000008935 0.000000392 58 1 0.000067380 -0.000068433 0.000152673 59 17 -0.000119230 0.000134719 -0.000003295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507313 RMS 0.000307678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Point Number: 160 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14327 NET REACTION COORDINATE UP TO THIS POINT = 22.36979 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298603 0.298810 0.106358 2 6 0 -2.720735 0.267216 -0.473416 3 6 0 -2.326181 -1.091487 -0.178833 4 6 0 -2.930835 -2.160465 -0.971229 5 6 0 -4.428393 -2.186043 -0.478312 6 6 0 -5.058148 -0.816752 -0.615513 7 1 0 -2.894310 0.368404 -1.550141 8 1 0 -2.938534 -1.922204 -2.037966 9 1 0 -2.464765 -3.132946 -0.800837 10 1 0 -4.940968 -2.929786 -1.093752 11 1 0 -4.466127 -2.547815 0.552750 12 1 0 -5.146772 -0.559514 -1.678136 13 6 0 -4.871302 1.658114 -0.297538 14 1 0 -4.758540 1.851423 -1.367419 15 1 0 -5.942294 1.650377 -0.070163 16 1 0 -4.429049 2.484079 0.260809 17 6 0 -4.349257 0.154102 1.625709 18 1 0 -3.755768 0.924152 2.125484 19 1 0 -5.385452 0.279611 1.952711 20 1 0 -4.014688 -0.821742 1.986855 21 6 0 -1.491549 -1.459513 0.973661 22 1 0 -0.487186 -1.654450 0.561492 23 1 0 -1.388777 -0.677150 1.723684 24 1 0 -1.810647 -2.405101 1.419537 25 6 0 -1.828509 1.399793 0.024133 26 1 0 -2.363816 2.338431 -0.127493 27 1 0 -1.639286 1.327784 1.099287 28 6 0 -0.492871 1.460318 -0.739254 29 1 0 0.075589 0.542227 -0.569650 30 1 0 -0.713486 1.493135 -1.814988 31 6 0 1.518461 2.605408 0.256471 32 1 0 2.028635 3.552986 0.429651 33 6 0 0.340788 2.668924 -0.384955 34 6 0 -0.215350 3.993530 -0.839140 35 1 0 -1.183901 4.220643 -0.380894 36 1 0 0.460608 4.812729 -0.588145 37 1 0 -0.366764 4.004466 -1.924653 38 6 0 2.274232 1.410185 0.750445 39 1 0 1.717024 0.479196 0.604376 40 7 0 -8.300751 -1.493401 0.331141 41 1 0 -8.600977 -2.186680 -0.345973 42 1 0 -8.484205 -1.888995 1.247598 43 1 0 -8.930686 -0.704052 0.228057 44 1 0 -6.083551 -0.863594 -0.217798 45 1 0 2.421905 1.517333 1.832558 46 6 0 3.649418 1.283261 0.064261 47 1 0 3.496750 1.167199 -1.013942 48 1 0 4.192954 2.227029 0.204758 49 6 0 4.496964 0.150418 0.583160 50 6 0 4.964875 0.282276 2.005007 51 1 0 4.134684 0.188579 2.713355 52 1 0 5.716245 -0.457103 2.280518 53 1 0 5.404445 1.272457 2.164414 54 6 0 4.808816 -0.871187 -0.231981 55 1 0 4.453290 -0.837966 -1.259503 56 6 0 5.639959 -2.060707 0.099844 57 1 0 5.153814 -2.984962 -0.214808 58 1 0 5.882570 -2.137987 1.157519 59 17 0 7.220217 -2.029661 -0.787310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950336 0.0743604 0.0664150 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.5726594781 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000062 -0.000025 -0.000017 Rot= 1.000000 0.000019 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96631173 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14691299D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72065312D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733239 0.000108509 -0.000321406 2 6 -0.000364336 -0.000585024 0.000476561 3 6 0.000312686 -0.000642745 -0.000194309 4 6 0.000306970 -0.000129302 0.000128213 5 6 0.000005642 -0.000647924 -0.000226225 6 6 -0.000114349 0.000019225 -0.000316108 7 1 -0.000194189 -0.000083221 0.000008722 8 1 0.000037595 0.000065802 0.000286248 9 1 -0.000163831 0.000307309 -0.000072424 10 1 0.000059482 0.000213696 0.000234861 11 1 -0.000015118 -0.000067530 0.000127697 12 1 -0.000009179 0.000026865 -0.000000752 13 6 -0.000511548 -0.000187658 -0.000063446 14 1 0.000009527 0.000024370 0.000113205 15 1 0.000500751 0.000069706 -0.000162974 16 1 -0.000130376 -0.000063338 0.000061528 17 6 0.000281166 -0.000137935 0.000382877 18 1 -0.000209377 -0.000342992 -0.000228320 19 1 0.000441498 0.000057294 -0.000122063 20 1 -0.000207113 0.000328171 -0.000091766 21 6 -0.000154750 0.000875176 -0.000303610 22 1 -0.000138023 -0.000003422 -0.000018444 23 1 -0.000000296 -0.000307412 -0.000192175 24 1 -0.000081423 -0.000277263 0.000044478 25 6 -0.000220805 0.001098679 0.000527287 26 1 0.000369558 -0.000203871 0.000045543 27 1 0.000035614 -0.000017695 -0.000282437 28 6 -0.000190174 0.000820262 -0.000068568 29 1 0.000315757 -0.000446871 0.000082802 30 1 0.000060142 0.000030418 -0.000240241 31 6 -0.000436675 0.000060843 -0.000204287 32 1 -0.000024861 0.000023190 0.000011247 33 6 -0.000077671 0.000174427 -0.000015657 34 6 0.000756570 -0.000210021 0.000225491 35 1 -0.000208751 0.000024627 0.000174626 36 1 -0.000100803 -0.000063345 -0.000125270 37 1 -0.000060263 -0.000060165 -0.000105365 38 6 0.000024815 0.000161091 0.000331570 39 1 -0.000024395 -0.000084583 0.000039682 40 7 -0.000213238 0.000571827 0.000335132 41 1 -0.000039075 -0.000131842 -0.000087504 42 1 0.000096651 0.000188935 -0.000225997 43 1 0.000282948 -0.000256128 0.000140711 44 1 -0.000155576 -0.000140536 0.000023400 45 1 -0.000037359 -0.000131578 -0.000176229 46 6 -0.000981094 0.000335253 -0.000956566 47 1 0.000089062 0.000326625 0.000579582 48 1 0.000030735 -0.000000985 -0.000089030 49 6 0.000800574 -0.000970459 0.000192851 50 6 0.000048673 -0.000014334 0.000021302 51 1 -0.000112539 0.000011511 0.000066008 52 1 0.000004329 0.000020924 -0.000069519 53 1 -0.000038978 0.000018686 0.000025475 54 6 0.000775083 -0.000713818 0.000727608 55 1 -0.000221057 0.000081314 -0.000321714 56 6 -0.000516889 0.000793986 -0.000003235 57 1 -0.000003198 -0.000091412 -0.000106049 58 1 -0.000029431 0.000035104 -0.000102158 59 17 -0.000392329 0.000139584 0.000079141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098679 RMS 0.000314714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Point Number: 161 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13492 NET REACTION COORDINATE UP TO THIS POINT = 22.50471 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.293865 0.296976 0.103967 2 6 0 -2.723577 0.266678 -0.470640 3 6 0 -2.323977 -1.092852 -0.179286 4 6 0 -2.927083 -2.161790 -0.971355 5 6 0 -4.425506 -2.188737 -0.478475 6 6 0 -5.055473 -0.819235 -0.616939 7 1 0 -2.896883 0.366925 -1.548015 8 1 0 -2.935105 -1.921977 -2.036928 9 1 0 -2.460491 -3.133545 -0.802209 10 1 0 -4.937503 -2.932588 -1.093381 11 1 0 -4.462912 -2.549902 0.553124 12 1 0 -5.143395 -0.561928 -1.679248 13 6 0 -4.871625 1.655621 -0.299230 14 1 0 -4.761925 1.848166 -1.369642 15 1 0 -5.940690 1.647781 -0.069338 16 1 0 -4.428936 2.482946 0.256241 17 6 0 -4.345917 0.151338 1.623741 18 1 0 -3.758147 0.924974 2.124114 19 1 0 -5.382432 0.269414 1.949746 20 1 0 -4.005433 -0.821857 1.984336 21 6 0 -1.489254 -1.457658 0.972060 22 1 0 -0.484832 -1.649635 0.559493 23 1 0 -1.387575 -0.676553 1.722670 24 1 0 -1.804462 -2.405536 1.416614 25 6 0 -1.830353 1.403687 0.024895 26 1 0 -2.364010 2.341926 -0.126953 27 1 0 -1.639096 1.331279 1.099197 28 6 0 -0.494719 1.463091 -0.740107 29 1 0 0.074329 0.543760 -0.569041 30 1 0 -0.713512 1.495264 -1.816913 31 6 0 1.515839 2.604990 0.257588 32 1 0 2.025925 3.552410 0.431606 33 6 0 0.339555 2.669531 -0.385043 34 6 0 -0.213799 3.994055 -0.838261 35 1 0 -1.182141 4.221440 -0.378042 36 1 0 0.463132 4.812145 -0.587226 37 1 0 -0.366448 4.006701 -1.923914 38 6 0 2.271363 1.409654 0.752485 39 1 0 1.713292 0.478458 0.608655 40 7 0 -8.301074 -1.486373 0.334011 41 1 0 -8.606588 -2.180529 -0.341487 42 1 0 -8.485732 -1.880155 1.251049 43 1 0 -8.926836 -0.694065 0.231218 44 1 0 -6.081412 -0.866768 -0.220355 45 1 0 2.420973 1.517407 1.833861 46 6 0 3.644889 1.281664 0.063011 47 1 0 3.490870 1.166533 -1.013280 48 1 0 4.189014 2.225616 0.200434 49 6 0 4.498039 0.148805 0.583127 50 6 0 4.965177 0.282701 2.004888 51 1 0 4.134069 0.184973 2.712570 52 1 0 5.719336 -0.454182 2.278760 53 1 0 5.400567 1.274660 2.165704 54 6 0 4.809472 -0.873140 -0.231036 55 1 0 4.448953 -0.841065 -1.258123 56 6 0 5.638731 -2.059866 0.100671 57 1 0 5.153957 -2.985520 -0.212962 58 1 0 5.882565 -2.136069 1.158074 59 17 0 7.217879 -2.029115 -0.787528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950999 0.0744010 0.0664478 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1922.9346666068 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000077 0.000053 0.000006 Rot= 1.000000 0.000004 -0.000003 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96632787 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14555024D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71630718D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895926 0.000299818 0.000410079 2 6 0.000701606 0.000429658 -0.000698872 3 6 -0.000080957 0.000333477 0.000117358 4 6 0.000052574 -0.000089555 0.000224412 5 6 0.000261603 -0.000101265 -0.000000116 6 6 0.000024431 -0.000068102 0.000050942 7 1 0.000215269 0.000006232 0.000122105 8 1 -0.000061245 0.000080429 -0.000264886 9 1 0.000032443 -0.000033572 0.000038274 10 1 0.000033535 -0.000045081 0.000009113 11 1 -0.000013143 0.000018273 -0.000070045 12 1 -0.000005722 -0.000065761 -0.000275181 13 6 0.000337594 -0.000419298 -0.000258481 14 1 0.000061289 -0.000015974 0.000104202 15 1 -0.000297540 -0.000107060 0.000041717 16 1 -0.000017338 0.000041078 0.000188370 17 6 0.000265032 0.000200932 -0.000016208 18 1 -0.000064502 -0.000245482 -0.000106086 19 1 -0.000041400 0.000147793 0.000026813 20 1 -0.000039553 -0.000093256 0.000110667 21 6 0.000189872 -0.000078294 0.000052180 22 1 0.000161479 -0.000056838 -0.000124260 23 1 -0.000063800 0.000045197 0.000007155 24 1 -0.000026407 -0.000114827 0.000044585 25 6 0.000132439 -0.000926999 -0.000297181 26 1 -0.000265985 0.000140927 -0.000062518 27 1 0.000050759 0.000070600 0.000017274 28 6 -0.000067579 -0.000614782 -0.000063767 29 1 -0.000255935 0.000320411 -0.000138335 30 1 -0.000075840 0.000017743 0.000253834 31 6 0.000244817 -0.000087203 0.000297762 32 1 0.000046805 0.000019424 0.000018177 33 6 0.000021540 0.000131732 -0.000095300 34 6 -0.000105024 0.000396297 0.000050099 35 1 0.000136485 0.000094123 -0.000114316 36 1 -0.000041981 0.000057501 -0.000069785 37 1 -0.000069963 -0.000113089 0.000110630 38 6 0.000016556 -0.000106603 -0.000087008 39 1 0.000035255 0.000073911 0.000010715 40 7 -0.000310010 -0.000439121 -0.000124869 41 1 0.000210321 0.000639150 0.000420448 42 1 0.000159324 0.000255080 -0.000160169 43 1 0.000077928 -0.000090206 0.000017513 44 1 0.000025374 0.000044949 0.000111453 45 1 0.000010573 -0.000025502 0.000031311 46 6 0.000476722 -0.000389835 0.000787491 47 1 -0.000090518 -0.000171978 -0.000498409 48 1 -0.000029349 0.000011056 0.000083436 49 6 -0.000802037 0.000754677 -0.000198765 50 6 -0.000262087 0.000093127 0.000054963 51 1 0.000261676 -0.000005007 -0.000117077 52 1 0.000072912 -0.000009059 0.000143509 53 1 -0.000071590 -0.000092859 -0.000041532 54 6 -0.000805731 0.000422060 -0.000602817 55 1 0.000202358 0.000014895 0.000364546 56 6 0.000410197 -0.000733957 0.000283346 57 1 -0.000055866 0.000098551 0.000007168 58 1 -0.000034839 -0.000019085 -0.000028445 59 17 0.000023096 0.000100549 -0.000097217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926999 RMS 0.000258075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Point Number: 162 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13294 NET REACTION COORDINATE UP TO THIS POINT = 22.63765 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.296820 0.295435 0.104212 2 6 0 -2.720591 0.266304 -0.474341 3 6 0 -2.321395 -1.091286 -0.180569 4 6 0 -2.924401 -2.161725 -0.971691 5 6 0 -4.422338 -2.191032 -0.478019 6 6 0 -5.055030 -0.822154 -0.616946 7 1 0 -2.893851 0.367134 -1.550918 8 1 0 -2.933803 -1.920756 -2.037243 9 1 0 -2.455784 -3.132748 -0.803991 10 1 0 -4.933107 -2.935995 -1.092755 11 1 0 -4.458924 -2.552132 0.553499 12 1 0 -5.141694 -0.567177 -1.680605 13 6 0 -4.873088 1.652677 -0.300312 14 1 0 -4.755929 1.848850 -1.369475 15 1 0 -5.944743 1.639675 -0.078677 16 1 0 -4.437226 2.479923 0.261490 17 6 0 -4.345260 0.150861 1.623306 18 1 0 -3.748714 0.917709 2.121631 19 1 0 -5.379435 0.280038 1.951186 20 1 0 -4.014380 -0.825569 1.983302 21 6 0 -1.482776 -1.455920 0.969978 22 1 0 -0.478318 -1.645253 0.554023 23 1 0 -1.381148 -0.674933 1.720506 24 1 0 -1.795526 -2.406123 1.414211 25 6 0 -1.830168 1.401749 0.023523 26 1 0 -2.366618 2.339897 -0.127160 27 1 0 -1.639922 1.330098 1.098618 28 6 0 -0.495008 1.463339 -0.740728 29 1 0 0.073649 0.544482 -0.572556 30 1 0 -0.716078 1.498106 -1.816616 31 6 0 1.515151 2.605168 0.259933 32 1 0 2.025084 3.552446 0.435338 33 6 0 0.339391 2.670265 -0.384445 34 6 0 -0.213643 3.995785 -0.837278 35 1 0 -1.181454 4.223424 -0.377169 36 1 0 0.464265 4.812874 -0.585065 37 1 0 -0.365612 4.009673 -1.923033 38 6 0 2.269742 1.409536 0.754289 39 1 0 1.710014 0.479106 0.612947 40 7 0 -8.301015 -1.479541 0.337292 41 1 0 -8.613825 -2.166855 -0.340157 42 1 0 -8.482065 -1.876332 1.253935 43 1 0 -8.923065 -0.683056 0.241953 44 1 0 -6.080967 -0.871998 -0.220734 45 1 0 2.420873 1.518013 1.835105 46 6 0 3.642497 1.279189 0.063239 47 1 0 3.484770 1.159476 -1.013602 48 1 0 4.186762 2.223415 0.197501 49 6 0 4.493485 0.148236 0.583072 50 6 0 4.963789 0.283447 2.003977 51 1 0 4.135112 0.183902 2.713449 52 1 0 5.721110 -0.450810 2.277804 53 1 0 5.396563 1.276843 2.163209 54 6 0 4.805168 -0.874646 -0.230470 55 1 0 4.445733 -0.843514 -1.256526 56 6 0 5.639043 -2.060909 0.101771 57 1 0 5.155665 -2.987120 -0.210990 58 1 0 5.882473 -2.135359 1.158946 59 17 0 7.217355 -2.028255 -0.787648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3952269 0.0744301 0.0664747 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.0018158746 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000102 0.000038 0.000003 Rot= 1.000000 0.000002 -0.000006 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96635547 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14467077D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72033236D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621933 -0.000235587 -0.000446577 2 6 -0.000069775 0.000035043 0.000580702 3 6 0.000356195 -0.000609359 0.000268041 4 6 -0.000041869 0.000234337 0.000184825 5 6 0.000270271 -0.000022989 -0.000100863 6 6 0.000288328 -0.000604979 -0.000386861 7 1 -0.000141782 -0.000040630 -0.000167580 8 1 -0.000038715 -0.000057183 -0.000144994 9 1 0.000002069 -0.000025313 0.000078567 10 1 -0.000033029 0.000037628 0.000068893 11 1 -0.000003449 -0.000007527 0.000009366 12 1 -0.000118460 0.000080207 0.000232532 13 6 -0.000271089 0.000133208 -0.000229324 14 1 -0.000009128 -0.000065345 0.000265974 15 1 0.000209417 0.000120899 -0.000065133 16 1 -0.000132613 -0.000142493 0.000023851 17 6 0.000061693 -0.000204983 -0.000250178 18 1 0.000197234 0.000249223 0.000140538 19 1 -0.000316799 0.000144433 0.000201985 20 1 0.000052756 -0.000255022 0.000097293 21 6 -0.000184143 -0.000645396 -0.000593452 22 1 -0.000355789 0.000044758 0.000116615 23 1 -0.000055073 0.000029560 0.000146653 24 1 0.000190318 0.000659656 -0.000207980 25 6 -0.000285120 0.000650236 0.000331191 26 1 0.000279814 -0.000270942 -0.000053658 27 1 0.000010345 -0.000089639 -0.000357170 28 6 -0.000098864 0.000461428 -0.000176915 29 1 0.000129450 -0.000186530 -0.000022008 30 1 0.000094227 -0.000006558 -0.000030019 31 6 -0.000267520 0.000095145 -0.000069920 32 1 0.000034804 0.000009122 -0.000011910 33 6 0.000054434 0.000062018 0.000008779 34 6 0.000383895 0.000088567 0.000088701 35 1 -0.000126645 0.000119923 -0.000001809 36 1 -0.000123366 0.000031769 -0.000105467 37 1 -0.000065672 -0.000152857 0.000143953 38 6 0.000069071 -0.000108507 0.000024290 39 1 0.000045428 -0.000014478 -0.000094892 40 7 -0.000206332 0.000560902 0.000543029 41 1 -0.000033380 -0.000171999 -0.000083892 42 1 0.000135402 0.000200854 -0.000409784 43 1 0.000251533 -0.000221850 0.000104469 44 1 -0.000096287 0.000119160 0.000071285 45 1 0.000064618 0.000013895 0.000224581 46 6 -0.000850318 0.000045188 -0.000628762 47 1 0.000160275 0.000237738 0.000428997 48 1 0.000019199 0.000018222 -0.000045682 49 6 0.000533104 -0.000639871 0.000185608 50 6 0.000041170 0.000081726 0.000004518 51 1 -0.000022745 -0.000023325 0.000093168 52 1 -0.000129501 0.000115791 -0.000087773 53 1 -0.000072105 -0.000098849 -0.000034966 54 6 0.000356760 -0.000209232 0.000608549 55 1 -0.000159843 -0.000012356 -0.000470286 56 6 -0.000447776 0.000419625 -0.000168395 57 1 -0.000163571 -0.000121407 -0.000043932 58 1 0.000119548 -0.000053058 0.000216002 59 17 -0.000112535 0.000198001 -0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850318 RMS 0.000249778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 20 Point Number: 163 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13875 NET REACTION COORDINATE UP TO THIS POINT = 22.77640 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.293498 0.293243 0.102776 2 6 0 -2.721529 0.266225 -0.471731 3 6 0 -2.319908 -1.092475 -0.180494 4 6 0 -2.922369 -2.162456 -0.972110 5 6 0 -4.419982 -2.191411 -0.479764 6 6 0 -5.052972 -0.823986 -0.617727 7 1 0 -2.894518 0.365925 -1.549377 8 1 0 -2.930653 -1.925089 -2.039292 9 1 0 -2.454087 -3.133844 -0.800669 10 1 0 -4.930458 -2.936486 -1.094790 11 1 0 -4.456783 -2.553437 0.551192 12 1 0 -5.143829 -0.566348 -1.679460 13 6 0 -4.872864 1.651870 -0.301133 14 1 0 -4.740572 1.855036 -1.367072 15 1 0 -5.946974 1.633156 -0.095700 16 1 0 -4.448699 2.477044 0.272292 17 6 0 -4.344221 0.149311 1.622557 18 1 0 -3.726112 0.900049 2.121982 19 1 0 -5.374459 0.307690 1.953117 20 1 0 -4.039450 -0.836752 1.981503 21 6 0 -1.482915 -1.457293 0.968656 22 1 0 -0.480312 -1.649869 0.553441 23 1 0 -1.379524 -0.675499 1.719242 24 1 0 -1.797513 -2.402328 1.414841 25 6 0 -1.830603 1.403394 0.023743 26 1 0 -2.366694 2.340752 -0.127447 27 1 0 -1.637907 1.330400 1.097061 28 6 0 -0.495889 1.465156 -0.742062 29 1 0 0.073017 0.545792 -0.573884 30 1 0 -0.716075 1.500207 -1.817883 31 6 0 1.513874 2.605020 0.260017 32 1 0 2.024176 3.552119 0.435532 33 6 0 0.338794 2.670997 -0.384609 34 6 0 -0.214026 3.996954 -0.837379 35 1 0 -1.181708 4.225647 -0.376794 36 1 0 0.464713 4.814169 -0.586604 37 1 0 -0.367230 4.009773 -1.923100 38 6 0 2.268446 1.408890 0.754535 39 1 0 1.708848 0.478669 0.612511 40 7 0 -8.300146 -1.475139 0.339931 41 1 0 -8.621587 -2.156692 -0.341009 42 1 0 -8.473639 -1.880414 1.253615 43 1 0 -8.921244 -0.676883 0.257952 44 1 0 -6.078682 -0.872133 -0.219169 45 1 0 2.420097 1.517850 1.835642 46 6 0 3.640280 1.278203 0.062739 47 1 0 3.484358 1.160034 -1.012714 48 1 0 4.184399 2.222432 0.196839 49 6 0 4.494090 0.147268 0.583424 50 6 0 4.963249 0.283924 2.004159 51 1 0 4.134904 0.183060 2.714504 52 1 0 5.721086 -0.449454 2.277061 53 1 0 5.395160 1.277657 2.162669 54 6 0 4.805197 -0.875696 -0.229567 55 1 0 4.443750 -0.846338 -1.256552 56 6 0 5.637255 -2.060879 0.102963 57 1 0 5.153133 -2.988073 -0.207567 58 1 0 5.884223 -2.135084 1.160338 59 17 0 7.216000 -2.027348 -0.787815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3951975 0.0744597 0.0664984 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.1795347699 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000023 0.000009 0.000055 Rot= 1.000000 0.000004 -0.000005 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96636039 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14502270D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71823420D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535833 0.000854071 0.000405648 2 6 0.000461511 -0.000183743 -0.000898593 3 6 -0.000358083 0.000241686 -0.000330112 4 6 0.000433005 -0.000461723 -0.000228264 5 6 -0.000003855 -0.000625570 -0.000297649 6 6 -0.000399921 0.000207890 0.000356834 7 1 0.000107435 -0.000009835 0.000259115 8 1 0.000048139 0.000066692 0.000434864 9 1 -0.000197193 0.000365355 -0.000166659 10 1 0.000020961 0.000043284 0.000081589 11 1 -0.000024184 -0.000025640 0.000147085 12 1 0.000059670 -0.000027585 -0.000431235 13 6 0.000564232 -0.000552121 -0.000219351 14 1 -0.000058616 0.000027158 0.000150056 15 1 -0.000117775 -0.000052058 0.000097603 16 1 0.000039599 -0.000037734 0.000023904 17 6 0.000007853 0.000150529 0.000342714 18 1 -0.000274372 -0.000278653 -0.000304294 19 1 0.000251110 -0.000162384 -0.000055342 20 1 0.000024286 0.000151184 -0.000024969 21 6 0.000244133 0.001491014 0.000371719 22 1 0.000480707 -0.000110324 -0.000161493 23 1 -0.000025130 -0.000220187 -0.000310104 24 1 -0.000374128 -0.001308731 0.000459569 25 6 -0.000059574 -0.000284295 -0.000517477 26 1 -0.000131112 0.000092507 0.000054972 27 1 0.000084147 0.000106289 0.000425983 28 6 -0.000015831 -0.000180503 0.000134441 29 1 -0.000057762 0.000051664 -0.000095350 30 1 -0.000058492 0.000012853 -0.000115748 31 6 0.000271726 0.000061351 0.000203084 32 1 0.000042270 -0.000018479 0.000028291 33 6 -0.000366831 0.000346308 -0.000229086 34 6 0.000391600 0.000157941 0.000087176 35 1 0.000071459 0.000047505 -0.000027870 36 1 -0.000239640 -0.000119176 -0.000131734 37 1 -0.000026430 -0.000112483 0.000215549 38 6 -0.000047532 0.000036245 0.000033631 39 1 -0.000087797 -0.000084248 0.000023883 40 7 -0.000253092 -0.000284917 -0.000526689 41 1 0.000298299 0.000579966 0.000462526 42 1 0.000056825 0.000058275 0.000180681 43 1 0.000049543 0.000013406 0.000044189 44 1 0.000250942 -0.000081008 0.000004574 45 1 0.000002310 -0.000082091 -0.000060109 46 6 0.000299664 -0.000130475 0.000719289 47 1 -0.000160200 -0.000102816 -0.000650444 48 1 0.000087609 0.000098994 0.000046150 49 6 -0.000687017 0.000427371 -0.000080860 50 6 -0.000103975 0.000048357 0.000094445 51 1 0.000144765 0.000041654 -0.000170210 52 1 0.000128635 -0.000051284 0.000109783 53 1 -0.000062280 -0.000032158 0.000034535 54 6 -0.000526180 0.000073971 -0.000546324 55 1 0.000193773 0.000073428 0.000475739 56 6 0.000589615 -0.000538507 0.000518733 57 1 0.000111871 0.000162196 -0.000090844 58 1 -0.000212564 0.000065879 -0.000364258 59 17 -0.000352299 0.000003707 0.000006714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491014 RMS 0.000312156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Point Number: 164 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14143 NET REACTION COORDINATE UP TO THIS POINT = 22.91782 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.294215 0.292044 0.102847 2 6 0 -2.718830 0.263745 -0.476273 3 6 0 -2.318393 -1.093252 -0.181615 4 6 0 -2.920758 -2.163988 -0.972459 5 6 0 -4.418158 -2.195200 -0.479181 6 6 0 -5.052518 -0.826686 -0.617306 7 1 0 -2.893504 0.363530 -1.552704 8 1 0 -2.929988 -1.923034 -2.037742 9 1 0 -2.451100 -3.133873 -0.804849 10 1 0 -4.928842 -2.940637 -1.092709 11 1 0 -4.453667 -2.556032 0.552681 12 1 0 -5.143172 -0.571106 -1.680551 13 6 0 -4.869274 1.649311 -0.301268 14 1 0 -4.733017 1.856616 -1.365735 15 1 0 -5.944917 1.628424 -0.100781 16 1 0 -4.449101 2.472954 0.277251 17 6 0 -4.344362 0.148548 1.622508 18 1 0 -3.718027 0.892870 2.119079 19 1 0 -5.372044 0.317163 1.954944 20 1 0 -4.048871 -0.840460 1.980830 21 6 0 -1.479290 -1.457079 0.968188 22 1 0 -0.475951 -1.649113 0.550591 23 1 0 -1.374781 -0.675779 1.717606 24 1 0 -1.792683 -2.406992 1.414523 25 6 0 -1.830669 1.402808 0.020156 26 1 0 -2.368753 2.339430 -0.129800 27 1 0 -1.637552 1.331228 1.094692 28 6 0 -0.495494 1.467590 -0.744503 29 1 0 0.074360 0.548400 -0.578942 30 1 0 -0.715315 1.504368 -1.820773 31 6 0 1.512739 2.606393 0.262604 32 1 0 2.022940 3.553037 0.439892 33 6 0 0.338238 2.673398 -0.383701 34 6 0 -0.211939 3.999876 -0.835245 35 1 0 -1.181238 4.228116 -0.377570 36 1 0 0.466215 4.816503 -0.580860 37 1 0 -0.361745 4.014607 -1.921771 38 6 0 2.266358 1.409600 0.756206 39 1 0 1.705517 0.479696 0.615522 40 7 0 -8.297783 -1.469439 0.343030 41 1 0 -8.622808 -2.143869 -0.341465 42 1 0 -8.466405 -1.879895 1.255606 43 1 0 -8.916884 -0.668962 0.270178 44 1 0 -6.077369 -0.876541 -0.218718 45 1 0 2.419765 1.518014 1.836944 46 6 0 3.637230 1.277637 0.062566 47 1 0 3.478542 1.156942 -1.013571 48 1 0 4.181915 2.222109 0.194009 49 6 0 4.490365 0.147292 0.583519 50 6 0 4.960813 0.285387 2.004133 51 1 0 4.133006 0.181927 2.714221 52 1 0 5.721466 -0.445660 2.277030 53 1 0 5.389077 1.280405 2.163426 54 6 0 4.802083 -0.876476 -0.229025 55 1 0 4.441758 -0.847198 -1.255179 56 6 0 5.637058 -2.061350 0.103459 57 1 0 5.154275 -2.988330 -0.208180 58 1 0 5.881796 -2.134923 1.160259 59 17 0 7.213998 -2.027668 -0.788041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949324 0.0745105 0.0665335 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.2112176352 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000164 0.000062 0.000023 Rot= 1.000000 -0.000012 -0.000005 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96637592 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14285008D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72161873D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342579 -0.000760170 -0.000123548 2 6 0.000231910 0.000421655 0.000717650 3 6 0.000313073 -0.000235091 0.000265721 4 6 -0.000137920 0.000317192 0.000093166 5 6 0.000188838 0.000336952 0.000203332 6 6 0.000255879 -0.000358194 -0.000361961 7 1 -0.000092708 -0.000067488 -0.000149284 8 1 -0.000044239 -0.000022391 -0.000331954 9 1 0.000150642 -0.000395737 0.000131371 10 1 -0.000110550 -0.000110220 -0.000130386 11 1 -0.000019196 0.000004127 -0.000126097 12 1 0.000028525 0.000005559 0.000223792 13 6 -0.000580444 0.000289104 -0.000226771 14 1 -0.000011277 -0.000043844 0.000062025 15 1 0.000181056 0.000161572 0.000001442 16 1 0.000029402 0.000012259 -0.000017578 17 6 0.000208429 -0.000268938 -0.000118888 18 1 0.000008769 0.000145189 0.000150490 19 1 0.000046032 -0.000112220 -0.000083145 20 1 0.000114386 0.000136313 -0.000023304 21 6 -0.000167855 -0.001247674 -0.000299203 22 1 -0.000352855 0.000068886 0.000149915 23 1 -0.000098860 0.000187013 0.000251147 24 1 0.000307277 0.001094418 -0.000416876 25 6 0.000154298 -0.000173298 0.000181475 26 1 -0.000026528 0.000002078 -0.000104933 27 1 -0.000101086 -0.000073594 -0.000308310 28 6 -0.000042729 -0.000020252 -0.000217115 29 1 -0.000078892 0.000027739 0.000014277 30 1 0.000018733 0.000101020 0.000126557 31 6 -0.000170608 -0.000059635 0.000053299 32 1 0.000075779 0.000065173 0.000049250 33 6 0.000221002 -0.000039687 0.000008164 34 6 -0.000021643 0.000451678 -0.000283155 35 1 0.000106362 0.000053882 -0.000061031 36 1 -0.000251186 -0.000154523 -0.000135909 37 1 -0.000012800 -0.000068969 0.000417577 38 6 -0.000024875 -0.000095105 0.000010230 39 1 -0.000011870 0.000024486 -0.000033581 40 7 0.000179625 0.000462711 0.000403651 41 1 -0.000070681 -0.000211472 -0.000038938 42 1 0.000030686 -0.000007065 -0.000208808 43 1 -0.000008949 0.000108490 0.000013904 44 1 -0.000223526 0.000048956 0.000139121 45 1 0.000003195 -0.000002612 0.000049960 46 6 -0.000168221 -0.000155543 -0.000217091 47 1 0.000033282 0.000085285 0.000173955 48 1 0.000033765 -0.000025002 0.000013822 49 6 0.000084702 -0.000174309 -0.000089094 50 6 -0.000055120 -0.000199243 -0.000042721 51 1 0.000019087 -0.000038347 0.000043176 52 1 -0.000075120 0.000083560 -0.000015071 53 1 0.000003432 0.000054474 -0.000069659 54 6 0.000119477 0.000066937 0.000441139 55 1 -0.000121524 0.000041366 -0.000243205 56 6 -0.000373912 0.000210614 -0.000195155 57 1 -0.000157320 -0.000087701 -0.000012565 58 1 0.000141041 -0.000037664 0.000323421 59 17 -0.000018769 0.000177300 -0.000027692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247674 RMS 0.000231446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Point Number: 165 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13273 NET REACTION COORDINATE UP TO THIS POINT = 23.05056 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.292471 0.289408 0.100909 2 6 0 -2.717329 0.263695 -0.474800 3 6 0 -2.315641 -1.093609 -0.182173 4 6 0 -2.918003 -2.164787 -0.972806 5 6 0 -4.415210 -2.196221 -0.479951 6 6 0 -5.050311 -0.829282 -0.618898 7 1 0 -2.891374 0.362492 -1.552213 8 1 0 -2.927111 -1.927115 -2.039924 9 1 0 -2.448008 -3.135337 -0.801676 10 1 0 -4.924900 -2.942769 -1.093605 11 1 0 -4.450876 -2.557462 0.551354 12 1 0 -5.140807 -0.574003 -1.681821 13 6 0 -4.871428 1.646876 -0.303599 14 1 0 -4.740257 1.851411 -1.369047 15 1 0 -5.945326 1.628025 -0.097554 16 1 0 -4.447894 2.471284 0.271343 17 6 0 -4.340055 0.146538 1.620707 18 1 0 -3.721958 0.897447 2.118274 19 1 0 -5.369696 0.304398 1.952722 20 1 0 -4.034159 -0.839161 1.979420 21 6 0 -1.477209 -1.457801 0.965842 22 1 0 -0.475318 -1.650540 0.548263 23 1 0 -1.372759 -0.675974 1.716302 24 1 0 -1.790776 -2.403221 1.412215 25 6 0 -1.828933 1.401730 0.020522 26 1 0 -2.368035 2.338396 -0.128668 27 1 0 -1.634254 1.327981 1.093406 28 6 0 -0.495845 1.469384 -0.746939 29 1 0 0.074369 0.550347 -0.585201 30 1 0 -0.718279 1.510364 -1.821630 31 6 0 1.510911 2.606500 0.264739 32 1 0 2.020439 3.552975 0.445159 33 6 0 0.338181 2.674664 -0.384021 34 6 0 -0.212269 4.002497 -0.834700 35 1 0 -1.183042 4.229103 -0.379773 36 1 0 0.464736 4.818679 -0.575788 37 1 0 -0.357737 4.020274 -1.921671 38 6 0 2.263983 1.408890 0.757456 39 1 0 1.702080 0.479707 0.617409 40 7 0 -8.294492 -1.461691 0.348340 41 1 0 -8.625294 -2.134460 -0.335806 42 1 0 -8.462729 -1.872512 1.260410 43 1 0 -8.909586 -0.657536 0.277465 44 1 0 -6.075669 -0.879457 -0.219398 45 1 0 2.418097 1.517067 1.837873 46 6 0 3.634168 1.275699 0.062491 47 1 0 3.473940 1.154614 -1.012718 48 1 0 4.179137 2.220163 0.192277 49 6 0 4.488009 0.146255 0.583592 50 6 0 4.958776 0.285049 2.003613 51 1 0 4.132347 0.177266 2.714802 52 1 0 5.722948 -0.442934 2.275097 53 1 0 5.382971 1.282051 2.162923 54 6 0 4.798986 -0.877709 -0.228296 55 1 0 4.435964 -0.849436 -1.253993 56 6 0 5.634147 -2.061231 0.104446 57 1 0 5.151927 -2.989267 -0.205546 58 1 0 5.881170 -2.133341 1.161667 59 17 0 7.211847 -2.026453 -0.787747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949935 0.0745727 0.0665849 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.5816470529 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000069 0.000022 0.000021 Rot= 1.000000 0.000003 -0.000006 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96639868 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14090614D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72134738D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126566 0.000434323 0.000119789 2 6 -0.000023356 -0.000162105 -0.000857914 3 6 -0.000421465 -0.000107323 -0.000509311 4 6 0.000347079 -0.000373434 -0.000242998 5 6 0.000104906 -0.000380115 -0.000181029 6 6 -0.000143841 -0.000212289 0.000140847 7 1 0.000037580 0.000018581 0.000215136 8 1 0.000055971 -0.000013905 0.000419546 9 1 -0.000182069 0.000323877 -0.000175247 10 1 -0.000029572 0.000034708 -0.000011817 11 1 -0.000026796 0.000005757 0.000155786 12 1 -0.000031433 0.000064289 0.000006959 13 6 0.000340158 -0.000224691 0.000137863 14 1 0.000062519 -0.000008468 -0.000038628 15 1 -0.000233886 -0.000088305 0.000090804 16 1 0.000058405 0.000070669 -0.000087135 17 6 -0.000292260 -0.000202701 0.000054862 18 1 -0.000008024 0.000052387 -0.000117030 19 1 0.000108514 -0.000142281 0.000014719 20 1 0.000031508 0.000113692 -0.000005907 21 6 0.000411635 0.001356765 0.000415029 22 1 0.000377233 -0.000038756 -0.000037598 23 1 0.000005588 -0.000264361 -0.000330142 24 1 -0.000351500 -0.001215511 0.000480954 25 6 -0.000270494 0.000496236 -0.000356790 26 1 0.000093892 -0.000193513 0.000168276 27 1 0.000066787 0.000094201 0.000438907 28 6 0.000068100 0.000263358 0.000174347 29 1 0.000147579 -0.000268560 -0.000020689 30 1 -0.000050810 -0.000001795 -0.000385846 31 6 0.000140432 0.000074450 0.000148352 32 1 0.000100652 0.000029998 0.000009422 33 6 -0.000475757 0.000248755 -0.000185888 34 6 0.000446338 0.000075653 -0.000071602 35 1 0.000020513 0.000018488 -0.000026023 36 1 -0.000263764 -0.000135606 -0.000129200 37 1 -0.000043144 -0.000147879 0.000384336 38 6 -0.000044490 -0.000028953 -0.000056050 39 1 -0.000055961 -0.000074566 -0.000082629 40 7 -0.000048708 0.000397694 -0.000246260 41 1 0.000086978 0.000146065 0.000184957 42 1 -0.000042301 -0.000024854 0.000146246 43 1 0.000130757 -0.000166389 0.000087284 44 1 0.000207008 0.000108162 -0.000092021 45 1 0.000055398 0.000016191 0.000190326 46 6 -0.000251207 0.000066699 0.000156105 47 1 0.000016094 -0.000021935 -0.000232720 48 1 0.000042503 0.000031892 0.000040096 49 6 -0.000219545 0.000042202 0.000020334 50 6 0.000149992 -0.000013742 0.000167018 51 1 0.000029994 -0.000006958 -0.000031491 52 1 -0.000083715 0.000128208 -0.000011749 53 1 -0.000041049 -0.000095589 -0.000011773 54 6 -0.000194285 0.000029479 -0.000138975 55 1 0.000081794 0.000002719 -0.000000571 56 6 0.000303477 -0.000208711 0.000314514 57 1 -0.000023891 0.000008568 -0.000024753 58 1 -0.000101280 -0.000031277 -0.000209259 59 17 -0.000301347 0.000100505 0.000026229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356765 RMS 0.000242829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Point Number: 166 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14101 NET REACTION COORDINATE UP TO THIS POINT = 23.19156 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.291756 0.289022 0.100974 2 6 0 -2.718024 0.262757 -0.477810 3 6 0 -2.315146 -1.094362 -0.183230 4 6 0 -2.916236 -2.166479 -0.973118 5 6 0 -4.413943 -2.197842 -0.480663 6 6 0 -5.048880 -0.830251 -0.619483 7 1 0 -2.891247 0.361972 -1.554410 8 1 0 -2.924900 -1.927671 -2.038985 9 1 0 -2.446179 -3.136013 -0.804181 10 1 0 -4.922897 -2.944108 -1.094742 11 1 0 -4.450419 -2.557846 0.551305 12 1 0 -5.137765 -0.574033 -1.682070 13 6 0 -4.871269 1.645118 -0.302340 14 1 0 -4.754624 1.843057 -1.371198 15 1 0 -5.943431 1.628966 -0.080608 16 1 0 -4.438217 2.472571 0.260816 17 6 0 -4.340320 0.143893 1.620343 18 1 0 -3.744379 0.912465 2.117712 19 1 0 -5.374224 0.270438 1.950261 20 1 0 -4.006183 -0.832389 1.979589 21 6 0 -1.474467 -1.456241 0.966016 22 1 0 -0.470500 -1.644238 0.546259 23 1 0 -1.371008 -0.675876 1.715930 24 1 0 -1.783110 -2.409656 1.411140 25 6 0 -1.830099 1.402706 0.018994 26 1 0 -2.368969 2.338718 -0.127519 27 1 0 -1.634634 1.329425 1.093113 28 6 0 -0.496366 1.471246 -0.748399 29 1 0 0.075010 0.551770 -0.588647 30 1 0 -0.718716 1.513089 -1.824174 31 6 0 1.510324 2.607407 0.265255 32 1 0 2.019913 3.553624 0.446611 33 6 0 0.336987 2.675871 -0.383808 34 6 0 -0.211741 4.003608 -0.833821 35 1 0 -1.184265 4.229137 -0.382259 36 1 0 0.463625 4.819931 -0.571866 37 1 0 -0.354441 4.022607 -1.920935 38 6 0 2.262863 1.409238 0.757969 39 1 0 1.700499 0.480233 0.617788 40 7 0 -8.293637 -1.456877 0.350845 41 1 0 -8.625863 -2.133293 -0.328656 42 1 0 -8.466474 -1.860027 1.265983 43 1 0 -8.905057 -0.651295 0.273252 44 1 0 -6.074349 -0.879336 -0.222895 45 1 0 2.417766 1.518626 1.838979 46 6 0 3.632363 1.275263 0.062709 47 1 0 3.472245 1.152640 -1.012930 48 1 0 4.177450 2.219505 0.192112 49 6 0 4.486859 0.145814 0.583959 50 6 0 4.958598 0.284851 2.003985 51 1 0 4.132668 0.172771 2.715625 52 1 0 5.725135 -0.440965 2.273430 53 1 0 5.379681 1.282672 2.164383 54 6 0 4.798021 -0.878837 -0.227635 55 1 0 4.436252 -0.852482 -1.253890 56 6 0 5.635001 -2.062138 0.106128 57 1 0 5.152475 -2.990874 -0.201587 58 1 0 5.882301 -2.133684 1.162662 59 17 0 7.210855 -2.026382 -0.788113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948780 0.0745898 0.0665978 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.5182546925 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000103 0.000006 0.000016 Rot= 1.000000 0.000001 -0.000003 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96640153 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13876421D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72046013D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141163 -0.000450563 -0.000243583 2 6 0.000516517 0.000463324 0.000819049 3 6 0.000367265 -0.000049174 0.000297853 4 6 0.000003886 0.000342192 0.000037694 5 6 0.000147466 0.000111168 0.000202171 6 6 0.000305403 -0.000159581 -0.000255805 7 1 -0.000145766 -0.000008015 -0.000264230 8 1 -0.000083302 0.000076283 -0.000261225 9 1 0.000143844 -0.000341106 0.000178634 10 1 -0.000160060 -0.000080299 -0.000060033 11 1 0.000019855 -0.000073507 -0.000039071 12 1 0.000002409 -0.000005669 -0.000212626 13 6 -0.000867049 0.000033156 -0.000194435 14 1 0.000010613 -0.000065351 0.000243582 15 1 0.000547617 0.000124699 -0.000174761 16 1 -0.000035300 -0.000005225 0.000073718 17 6 0.000592471 -0.000292842 -0.000073481 18 1 0.000039083 -0.000006257 0.000134966 19 1 -0.000286441 0.000154875 0.000019954 20 1 -0.000062290 0.000121808 0.000046483 21 6 0.000070376 -0.002272548 -0.000554944 22 1 -0.000652347 0.000137422 0.000282020 23 1 -0.000127224 0.000370359 0.000434012 24 1 0.000458213 0.001829097 -0.000671146 25 6 0.000431280 -0.000705413 0.000248628 26 1 -0.000225048 0.000278745 -0.000216155 27 1 -0.000137269 -0.000119492 -0.000371771 28 6 -0.000126706 -0.000131228 -0.000344323 29 1 -0.000187360 0.000074441 0.000036172 30 1 0.000044501 0.000051455 0.000265002 31 6 -0.000496974 -0.000137911 -0.000081064 32 1 0.000074423 0.000051965 -0.000012837 33 6 0.000627952 0.000143499 0.000235766 34 6 0.000052845 0.000343117 -0.000189908 35 1 -0.000021203 0.000055236 0.000052026 36 1 -0.000171812 -0.000080872 -0.000105821 37 1 -0.000007626 -0.000113852 0.000216608 38 6 -0.000123229 0.000102075 0.000324961 39 1 -0.000054250 0.000000237 0.000047630 40 7 0.000170468 0.000017639 0.000398346 41 1 0.000026179 0.000016036 0.000033591 42 1 0.000109321 0.000043997 -0.000200338 43 1 -0.000191539 0.000284974 -0.000061735 44 1 -0.000267750 -0.000057770 0.000254516 45 1 -0.000056685 -0.000160368 -0.000301717 46 6 0.000015315 -0.000312085 -0.000195697 47 1 0.000020267 0.000126956 0.000130944 48 1 0.000119991 0.000117987 -0.000032443 49 6 -0.000162987 -0.000150649 -0.000185342 50 6 -0.000311032 -0.000159780 0.000056638 51 1 0.000215511 0.000061177 -0.000133912 52 1 0.000048616 0.000002448 0.000058411 53 1 -0.000018074 0.000073826 -0.000002441 54 6 0.000091750 -0.000105825 0.000260124 55 1 -0.000016067 0.000116362 0.000092418 56 6 -0.000299955 0.000142846 -0.000134244 57 1 0.000019859 0.000060120 -0.000144649 58 1 0.000077441 0.000071462 0.000215667 59 17 -0.000216551 0.000044397 0.000022151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272548 RMS 0.000324296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Point Number: 167 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14266 NET REACTION COORDINATE UP TO THIS POINT = 23.33422 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.290681 0.286820 0.099481 2 6 0 -2.715422 0.263088 -0.477556 3 6 0 -2.312041 -1.093925 -0.184916 4 6 0 -2.913639 -2.166321 -0.974097 5 6 0 -4.410909 -2.200398 -0.479518 6 6 0 -5.047445 -0.833761 -0.619864 7 1 0 -2.890515 0.362662 -1.554259 8 1 0 -2.924433 -1.927180 -2.040139 9 1 0 -2.442187 -3.135881 -0.804565 10 1 0 -4.920087 -2.947849 -1.092429 11 1 0 -4.445391 -2.560319 0.552590 12 1 0 -5.137915 -0.579703 -1.683627 13 6 0 -4.873120 1.642328 -0.304429 14 1 0 -4.760998 1.837192 -1.373908 15 1 0 -5.943190 1.628316 -0.078534 16 1 0 -4.437546 2.471040 0.255130 17 6 0 -4.338878 0.142928 1.619592 18 1 0 -3.749942 0.916124 2.118748 19 1 0 -5.375695 0.261836 1.946863 20 1 0 -3.998012 -0.830266 1.980833 21 6 0 -1.469796 -1.456096 0.962791 22 1 0 -0.467530 -1.644226 0.545194 23 1 0 -1.367190 -0.674008 1.713160 24 1 0 -1.778148 -2.403104 1.409159 25 6 0 -1.827940 1.401373 0.018885 26 1 0 -2.368009 2.337795 -0.127241 27 1 0 -1.632794 1.326697 1.092378 28 6 0 -0.495575 1.471234 -0.749742 29 1 0 0.075045 0.551325 -0.591296 30 1 0 -0.718877 1.515358 -1.824926 31 6 0 1.508312 2.606167 0.268526 32 1 0 2.018816 3.552070 0.450866 33 6 0 0.337630 2.676065 -0.383075 34 6 0 -0.211458 4.004466 -0.832520 35 1 0 -1.182135 4.230906 -0.377322 36 1 0 0.465601 4.819950 -0.572411 37 1 0 -0.356994 4.023269 -1.919070 38 6 0 2.259936 1.407461 0.759289 39 1 0 1.696829 0.478996 0.619003 40 7 0 -8.291959 -1.448649 0.354585 41 1 0 -8.625784 -2.123476 -0.325182 42 1 0 -8.466637 -1.851321 1.269162 43 1 0 -8.899608 -0.639473 0.276076 44 1 0 -6.072672 -0.882939 -0.220721 45 1 0 2.415435 1.513414 1.838905 46 6 0 3.629790 1.274137 0.062115 47 1 0 3.468980 1.152331 -1.012604 48 1 0 4.174802 2.218828 0.190605 49 6 0 4.484368 0.145581 0.583262 50 6 0 4.956833 0.286209 2.003161 51 1 0 4.132326 0.172134 2.715144 52 1 0 5.726224 -0.436846 2.272945 53 1 0 5.374469 1.285781 2.163105 54 6 0 4.795561 -0.878857 -0.227940 55 1 0 4.432369 -0.851922 -1.253244 56 6 0 5.632124 -2.060812 0.105493 57 1 0 5.151516 -2.989504 -0.203979 58 1 0 5.878599 -2.130922 1.162590 59 17 0 7.208347 -2.025710 -0.787226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3951396 0.0746461 0.0666478 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.9139927216 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000041 0.000084 -0.000000 Rot= 1.000000 0.000006 -0.000008 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96642123 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13723628D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72063314D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020136 -0.000026949 0.000159912 2 6 -0.000210527 -0.000159181 -0.000170134 3 6 0.000181260 -0.000219828 0.000119248 4 6 0.000023043 -0.000137927 0.000116854 5 6 0.000163970 0.000021351 -0.000043744 6 6 0.000188164 -0.000090297 -0.000118922 7 1 0.000026685 0.000001297 -0.000075281 8 1 -0.000032454 -0.000053537 -0.000085074 9 1 -0.000010452 0.000076929 -0.000072880 10 1 0.000015357 -0.000010494 -0.000008120 11 1 -0.000001644 0.000058983 -0.000032135 12 1 0.000051485 -0.000011010 0.000329289 13 6 0.000194928 -0.000103076 -0.000029258 14 1 0.000108278 0.000037613 -0.000015266 15 1 -0.000200785 -0.000124688 0.000029300 16 1 -0.000003158 -0.000036356 -0.000018891 17 6 -0.000237002 -0.000180648 -0.000006532 18 1 -0.000036419 -0.000044491 -0.000161528 19 1 0.000422540 0.000073406 -0.000028341 20 1 -0.000118702 0.000051661 -0.000031363 21 6 -0.000102179 0.001548631 -0.000099303 22 1 0.000564816 -0.000054442 -0.000291715 23 1 -0.000069261 -0.000249285 -0.000287195 24 1 -0.000501868 -0.001224344 0.000491527 25 6 -0.000195761 0.000368899 0.000059595 26 1 0.000111528 -0.000126260 -0.000007511 27 1 0.000035795 0.000010241 -0.000033833 28 6 0.000005244 0.000234352 -0.000089152 29 1 0.000014873 0.000027757 -0.000046023 30 1 0.000027391 -0.000007144 0.000120354 31 6 0.000474196 0.000408818 0.000159198 32 1 -0.000032554 -0.000109789 0.000046274 33 6 -0.000591915 0.000002169 -0.000346962 34 6 0.000249329 0.000073216 0.000105582 35 1 -0.000017801 0.000042479 -0.000041541 36 1 -0.000161199 -0.000050533 -0.000114796 37 1 -0.000051828 -0.000111149 0.000148209 38 6 0.000263178 -0.000272100 -0.000600046 39 1 -0.000004542 -0.000064891 -0.000154251 40 7 0.000092522 0.000761398 0.000219083 41 1 -0.000104201 -0.000137253 -0.000182726 42 1 0.000000827 0.000009376 0.000091435 43 1 0.000121512 -0.000272273 0.000045930 44 1 0.000063887 -0.000011439 -0.000015968 45 1 0.000159845 0.000134678 0.000672707 46 6 -0.000424943 0.000093111 0.000500768 47 1 -0.000113352 -0.000043549 -0.000412285 48 1 -0.000015194 0.000006968 0.000073287 49 6 0.000037689 0.000056145 0.000258565 50 6 0.000088169 -0.000058505 -0.000148299 51 1 -0.000114512 -0.000030505 0.000115551 52 1 -0.000067205 0.000089961 -0.000046769 53 1 -0.000019227 -0.000064408 -0.000055752 54 6 -0.000208051 0.000187335 0.000009883 55 1 -0.000043307 0.000037045 -0.000214559 56 6 0.000145770 -0.000200981 0.000251054 57 1 -0.000217519 -0.000153361 0.000045300 58 1 0.000017262 -0.000142193 0.000025604 59 17 0.000078155 0.000169064 -0.000108353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548631 RMS 0.000240748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Point Number: 168 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13415 NET REACTION COORDINATE UP TO THIS POINT = 23.46837 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289256 0.284242 0.099016 2 6 0 -2.716770 0.262214 -0.478275 3 6 0 -2.310369 -1.094651 -0.185744 4 6 0 -2.910576 -2.167681 -0.974956 5 6 0 -4.407456 -2.202364 -0.480423 6 6 0 -5.044660 -0.836756 -0.620279 7 1 0 -2.890619 0.360758 -1.555536 8 1 0 -2.921512 -1.929550 -2.041472 9 1 0 -2.437627 -3.136592 -0.805957 10 1 0 -4.915763 -2.950871 -1.093073 11 1 0 -4.441165 -2.562207 0.551692 12 1 0 -5.133692 -0.581695 -1.682407 13 6 0 -4.873709 1.638899 -0.305499 14 1 0 -4.756817 1.836503 -1.374397 15 1 0 -5.945491 1.620037 -0.084750 16 1 0 -4.443262 2.467634 0.257183 17 6 0 -4.337517 0.139842 1.618480 18 1 0 -3.742027 0.908674 2.116409 19 1 0 -5.370949 0.266272 1.948389 20 1 0 -4.003125 -0.835822 1.978184 21 6 0 -1.467795 -1.454293 0.961265 22 1 0 -0.462825 -1.636978 0.539907 23 1 0 -1.366823 -0.673924 1.712129 24 1 0 -1.771672 -2.408691 1.405559 25 6 0 -1.829732 1.402343 0.017651 26 1 0 -2.370155 2.338269 -0.128605 27 1 0 -1.633485 1.327645 1.090945 28 6 0 -0.497155 1.473614 -0.751472 29 1 0 0.073946 0.553543 -0.596273 30 1 0 -0.721166 1.520927 -1.825991 31 6 0 1.508174 2.607005 0.268896 32 1 0 2.017836 3.552138 0.454407 33 6 0 0.336282 2.677045 -0.383325 34 6 0 -0.212079 4.006253 -0.831015 35 1 0 -1.179502 4.235682 -0.371235 36 1 0 0.467495 4.820244 -0.575396 37 1 0 -0.363397 4.024421 -1.915988 38 6 0 2.258955 1.407133 0.760297 39 1 0 1.694829 0.479096 0.620702 40 7 0 -8.290395 -1.439264 0.358505 41 1 0 -8.637133 -2.110971 -0.319711 42 1 0 -8.461319 -1.842184 1.274180 43 1 0 -8.891908 -0.624925 0.287511 44 1 0 -6.069955 -0.886803 -0.221924 45 1 0 2.416350 1.517321 1.841868 46 6 0 3.626579 1.271992 0.062504 47 1 0 3.462728 1.146475 -1.012960 48 1 0 4.171948 2.216703 0.188056 49 6 0 4.482031 0.144534 0.584012 50 6 0 4.955857 0.285786 2.002673 51 1 0 4.132663 0.166830 2.716625 52 1 0 5.728838 -0.433800 2.269919 53 1 0 5.369414 1.287351 2.161916 54 6 0 4.792824 -0.880466 -0.226672 55 1 0 4.428263 -0.855480 -1.252119 56 6 0 5.631837 -2.061975 0.107506 57 1 0 5.151146 -2.991860 -0.199397 58 1 0 5.879783 -2.131227 1.164368 59 17 0 7.208034 -2.024500 -0.787486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3951936 0.0746791 0.0666762 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.0952178058 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000079 0.000021 0.000026 Rot= 1.000000 0.000000 -0.000009 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96643471 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13713177D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72064654D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183493 0.000083307 -0.000107873 2 6 0.000409052 -0.000001133 -0.000256191 3 6 -0.000062271 0.000187271 -0.000088204 4 6 0.000296510 -0.000151069 -0.000196437 5 6 0.000228654 -0.000442028 0.000033304 6 6 0.000003634 -0.000091824 0.000425499 7 1 -0.000005959 0.000044065 0.000094595 8 1 -0.000032896 0.000053083 0.000084801 9 1 -0.000071402 0.000040105 0.000041306 10 1 0.000001404 0.000108350 0.000045967 11 1 -0.000036664 0.000010811 -0.000002830 12 1 -0.000155731 0.000082853 -0.000620038 13 6 -0.000376481 -0.000311018 -0.000223602 14 1 0.000029567 -0.000080836 0.000238631 15 1 0.000258831 0.000043637 -0.000069107 16 1 0.000063237 0.000175771 0.000173749 17 6 0.000746348 -0.000003441 -0.000052706 18 1 0.000008282 -0.000043290 -0.000007940 19 1 -0.000587090 0.000151381 0.000111746 20 1 0.000019129 -0.000101136 0.000083438 21 6 0.000864056 -0.001895612 -0.000180494 22 1 -0.000967053 0.000155413 0.000457376 23 1 -0.000106737 0.000158251 0.000252600 24 1 0.000375178 0.001352103 -0.000478936 25 6 0.000080642 -0.000103985 -0.000089814 26 1 -0.000030653 -0.000039432 0.000005010 27 1 -0.000024902 0.000043805 -0.000028247 28 6 -0.000156087 0.000058569 0.000009978 29 1 -0.000022388 -0.000060796 0.000022587 30 1 -0.000032260 -0.000078940 -0.000117625 31 6 -0.000997129 -0.000329705 -0.000300924 32 1 0.000097949 0.000192036 -0.000085040 33 6 0.000889209 0.000377343 0.000493228 34 6 0.000178304 -0.000136693 0.000358637 35 1 -0.000260045 0.000017798 0.000093353 36 1 0.000127267 0.000220514 -0.000010220 37 1 -0.000084188 -0.000101133 -0.000364520 38 6 -0.000123368 0.000478826 0.000968820 39 1 -0.000032322 0.000016356 0.000125678 40 7 -0.000293374 -0.000141509 0.000015914 41 1 0.000256935 0.000608481 0.000463733 42 1 0.000107826 0.000096314 -0.000212259 43 1 0.000038333 -0.000201334 -0.000082147 44 1 -0.000050747 0.000003670 -0.000000689 45 1 -0.000206178 -0.000345842 -0.000897459 46 6 -0.000225703 -0.000175133 -0.000784371 47 1 0.000196073 0.000227786 0.000546712 48 1 0.000061742 0.000076374 -0.000058418 49 6 -0.000060064 -0.000231263 -0.000107474 50 6 -0.000258701 0.000249064 0.000322811 51 1 0.000278432 0.000098609 -0.000214288 52 1 0.000114490 -0.000054199 0.000051448 53 1 -0.000082728 -0.000181298 0.000083735 54 6 0.000104335 -0.000384561 -0.000100235 55 1 0.000109289 0.000047677 0.000149350 56 6 -0.000061206 0.000153177 -0.000031680 57 1 0.000016648 0.000032077 -0.000093456 58 1 0.000039543 -0.000016341 -0.000013973 59 17 -0.000413077 0.000058676 0.000123192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895612 RMS 0.000325282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Point Number: 169 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14194 NET REACTION COORDINATE UP TO THIS POINT = 23.61031 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.290104 0.283086 0.098576 2 6 0 -2.714540 0.261064 -0.481029 3 6 0 -2.308335 -1.094770 -0.187013 4 6 0 -2.908511 -2.169063 -0.976056 5 6 0 -4.405127 -2.204674 -0.480567 6 6 0 -5.045200 -0.838907 -0.619880 7 1 0 -2.889822 0.359654 -1.557584 8 1 0 -2.920432 -1.929621 -2.041883 9 1 0 -2.434940 -3.137492 -0.807936 10 1 0 -4.912938 -2.953188 -1.093266 11 1 0 -4.438491 -2.564303 0.551490 12 1 0 -5.138228 -0.585064 -1.683853 13 6 0 -4.874766 1.637879 -0.304690 14 1 0 -4.746677 1.841800 -1.370741 15 1 0 -5.948332 1.613438 -0.095789 16 1 0 -4.453686 2.465544 0.267941 17 6 0 -4.335787 0.138978 1.617976 18 1 0 -3.721666 0.893538 2.114384 19 1 0 -5.366724 0.289552 1.950086 20 1 0 -4.023131 -0.844359 1.976128 21 6 0 -1.463490 -1.455397 0.959782 22 1 0 -0.462140 -1.641148 0.540701 23 1 0 -1.362428 -0.673991 1.711232 24 1 0 -1.769242 -2.404059 1.404857 25 6 0 -1.830113 1.402428 0.015669 26 1 0 -2.372702 2.337152 -0.129447 27 1 0 -1.634577 1.328637 1.089552 28 6 0 -0.497488 1.475310 -0.752405 29 1 0 0.073575 0.554969 -0.598126 30 1 0 -0.721192 1.522777 -1.827672 31 6 0 1.505532 2.607184 0.270716 32 1 0 2.016597 3.552691 0.455004 33 6 0 0.336228 2.679033 -0.382519 34 6 0 -0.212469 4.008151 -0.830001 35 1 0 -1.177465 4.239421 -0.365017 36 1 0 0.470528 4.822374 -0.580593 37 1 0 -0.370852 4.023972 -1.915187 38 6 0 2.256131 1.407265 0.760626 39 1 0 1.691476 0.479661 0.620123 40 7 0 -8.290410 -1.433775 0.361119 41 1 0 -8.642573 -2.095645 -0.321830 42 1 0 -8.454297 -1.845340 1.273621 43 1 0 -8.890574 -0.617297 0.302443 44 1 0 -6.069846 -0.889785 -0.220212 45 1 0 2.411829 1.510624 1.839118 46 6 0 3.624430 1.271663 0.061399 47 1 0 3.462287 1.148222 -1.012184 48 1 0 4.169170 2.216680 0.187146 49 6 0 4.482088 0.144118 0.583853 50 6 0 4.955203 0.287216 2.003240 51 1 0 4.132220 0.167374 2.715854 52 1 0 5.730320 -0.430824 2.270519 53 1 0 5.366040 1.289168 2.163944 54 6 0 4.793765 -0.881926 -0.225873 55 1 0 4.430241 -0.857712 -1.251404 56 6 0 5.632257 -2.062393 0.108993 57 1 0 5.151419 -2.992890 -0.196430 58 1 0 5.881838 -2.131612 1.165476 59 17 0 7.206564 -2.024765 -0.787435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950426 0.0746988 0.0666885 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1923.9953430766 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000010 0.000052 0.000036 Rot= 1.000000 -0.000004 -0.000006 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96644149 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13591967D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72162966D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250289 -0.000240054 -0.000294117 2 6 -0.000077130 0.000096123 0.000493229 3 6 0.000288690 -0.000457219 -0.000116047 4 6 0.000103021 0.000567543 0.000288765 5 6 -0.000043144 0.000147974 -0.000132983 6 6 0.000393930 -0.000303842 -0.000628900 7 1 -0.000098466 -0.000001096 -0.000125284 8 1 -0.000024772 -0.000011872 -0.000177919 9 1 0.000013484 -0.000089596 0.000085710 10 1 -0.000109512 0.000009302 0.000029139 11 1 0.000010923 -0.000068051 0.000035739 12 1 0.000139911 -0.000025244 0.000533889 13 6 0.000248292 -0.000039253 -0.000042355 14 1 -0.000047803 0.000015842 0.000018280 15 1 -0.000035461 0.000043047 -0.000008175 16 1 0.000008843 -0.000174013 -0.000087450 17 6 -0.000309629 -0.000040003 -0.000025579 18 1 -0.000030935 0.000172870 0.000089068 19 1 0.000299935 -0.000066081 0.000032666 20 1 0.000101047 -0.000130723 0.000057404 21 6 -0.000832562 0.001491111 -0.000042820 22 1 0.000957970 -0.000027588 -0.000414395 23 1 -0.000052994 -0.000289118 -0.000365049 24 1 -0.000471657 -0.001079269 0.000534391 25 6 0.000041483 -0.000048403 0.000296199 26 1 -0.000024151 0.000100478 -0.000179768 27 1 0.000001604 -0.000100930 -0.000286713 28 6 -0.000028394 0.000271829 -0.000407006 29 1 -0.000032027 0.000004049 0.000077635 30 1 0.000092522 0.000020207 0.000297685 31 6 0.000945836 0.000575048 0.000351588 32 1 -0.000094552 -0.000242466 0.000020943 33 6 -0.001017700 -0.000125248 -0.000510752 34 6 0.000187317 0.000247602 -0.000160087 35 1 0.000026582 0.000035142 0.000007615 36 1 -0.000289871 -0.000194348 -0.000085005 37 1 0.000077841 -0.000108051 0.000381291 38 6 -0.000113786 -0.000764883 -0.001446933 39 1 -0.000058253 -0.000036547 -0.000196373 40 7 0.000103983 0.001112962 0.000246632 41 1 -0.000101020 -0.000351453 -0.000206145 42 1 -0.000066988 -0.000135871 0.000085725 43 1 0.000171526 -0.000268557 0.000062942 44 1 -0.000112305 -0.000067598 0.000149495 45 1 0.000371080 0.000384796 0.001462591 46 6 0.000243632 -0.000213236 0.001149887 47 1 -0.000201340 -0.000176603 -0.000857451 48 1 0.000128067 0.000085218 0.000078264 49 6 -0.000439586 0.000159186 -0.000256565 50 6 0.000144182 -0.000179368 -0.000267586 51 1 -0.000132063 -0.000142418 0.000204879 52 1 -0.000187234 0.000118393 0.000043313 53 1 0.000068768 0.000106343 -0.000098691 54 6 -0.000395146 0.000516221 0.000271417 55 1 -0.000038129 0.000064074 -0.000018160 56 6 0.000103714 -0.000354599 0.000188447 57 1 0.000021392 0.000126269 -0.000097819 58 1 -0.000046781 0.000089010 0.000040403 59 17 -0.000032475 -0.000007037 -0.000079104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491111 RMS 0.000357567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Point Number: 170 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13958 NET REACTION COORDINATE UP TO THIS POINT = 23.74989 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.286996 0.280201 0.097684 2 6 0 -2.715192 0.260812 -0.479169 3 6 0 -2.307898 -1.095425 -0.187833 4 6 0 -2.907385 -2.167670 -0.977087 5 6 0 -4.404278 -2.206042 -0.481762 6 6 0 -5.043245 -0.841355 -0.619970 7 1 0 -2.891140 0.358989 -1.556002 8 1 0 -2.919451 -1.928919 -2.043481 9 1 0 -2.433304 -3.136216 -0.808171 10 1 0 -4.912333 -2.954445 -1.094195 11 1 0 -4.436304 -2.567456 0.549867 12 1 0 -5.137268 -0.586496 -1.682115 13 6 0 -4.871509 1.634580 -0.307328 14 1 0 -4.732933 1.843352 -1.371154 15 1 0 -5.947578 1.607737 -0.111137 16 1 0 -4.458321 2.460010 0.273788 17 6 0 -4.334534 0.137409 1.618042 18 1 0 -3.705896 0.880667 2.115357 19 1 0 -5.361510 0.307268 1.952757 20 1 0 -4.039550 -0.852667 1.975324 21 6 0 -1.465633 -1.455420 0.959135 22 1 0 -0.461394 -1.639516 0.537790 23 1 0 -1.363390 -0.674704 1.709302 24 1 0 -1.770356 -2.407017 1.404868 25 6 0 -1.830148 1.402992 0.015186 26 1 0 -2.372833 2.337822 -0.132601 27 1 0 -1.633098 1.329223 1.087935 28 6 0 -0.498094 1.476502 -0.754025 29 1 0 0.072736 0.555876 -0.599541 30 1 0 -0.721275 1.525331 -1.828669 31 6 0 1.506632 2.607091 0.269676 32 1 0 2.017426 3.551799 0.455341 33 6 0 0.335223 2.678926 -0.382759 34 6 0 -0.212487 4.008738 -0.828248 35 1 0 -1.176180 4.241654 -0.360796 36 1 0 0.471376 4.821904 -0.579712 37 1 0 -0.372218 4.024891 -1.912489 38 6 0 2.256361 1.406248 0.760237 39 1 0 1.690903 0.479132 0.620846 40 7 0 -8.287516 -1.428290 0.364600 41 1 0 -8.646043 -2.084393 -0.321798 42 1 0 -8.445743 -1.847649 1.274605 43 1 0 -8.886231 -0.610608 0.318031 44 1 0 -6.067270 -0.892258 -0.216986 45 1 0 2.415042 1.515821 1.842204 46 6 0 3.624491 1.270224 0.062306 47 1 0 3.460381 1.143800 -1.013031 48 1 0 4.169845 2.215368 0.186484 49 6 0 4.478101 0.143998 0.584225 50 6 0 4.953844 0.287285 2.002833 51 1 0 4.132907 0.165144 2.718671 52 1 0 5.729781 -0.429083 2.270373 53 1 0 5.363791 1.290409 2.160832 54 6 0 4.789398 -0.880862 -0.225805 55 1 0 4.425455 -0.855926 -1.250740 56 6 0 5.630142 -2.061530 0.108022 57 1 0 5.151093 -2.990971 -0.200912 58 1 0 5.877214 -2.130004 1.164955 59 17 0 7.205777 -2.023829 -0.786431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3952023 0.0747434 0.0667287 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.4580010118 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000115 0.000020 0.000015 Rot= 1.000000 -0.000016 -0.000010 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96643688 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13678413D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72263483D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438655 0.000135605 0.000496246 2 6 0.000454521 -0.000001672 -0.000756711 3 6 0.000004883 0.000362831 0.000379242 4 6 0.000023659 -0.000853666 -0.000389032 5 6 0.000456384 -0.000314844 0.000002643 6 6 -0.000284045 0.000021921 0.000599420 7 1 0.000107118 0.000065405 -0.000006559 8 1 -0.000013564 0.000000702 0.000108964 9 1 -0.000084543 0.000105520 -0.000101757 10 1 0.000011872 -0.000043087 -0.000135066 11 1 -0.000011187 0.000064094 -0.000010984 12 1 -0.000069676 0.000086422 -0.000356630 13 6 -0.000162528 0.000139468 0.000070720 14 1 0.000056952 0.000006736 0.000036641 15 1 0.000109260 -0.000038120 0.000125491 16 1 0.000065838 0.000076698 -0.000139420 17 6 0.000184028 -0.000146684 0.000215491 18 1 -0.000330249 -0.000194135 -0.000277736 19 1 0.000190433 -0.000181205 -0.000126696 20 1 0.000043306 0.000401867 -0.000083264 21 6 0.001024595 -0.000935531 -0.000316394 22 1 -0.000728517 0.000090509 0.000391230 23 1 -0.000118057 0.000281461 0.000280537 24 1 0.000083761 0.000382544 -0.000176648 25 6 -0.000272304 0.000141760 -0.000402876 26 1 0.000028949 -0.000210076 0.000175706 27 1 0.000028326 0.000105812 0.000237979 28 6 -0.000007243 -0.000321032 0.000147612 29 1 -0.000013332 0.000057242 -0.000067571 30 1 -0.000055482 -0.000053321 -0.000062594 31 6 -0.000656018 -0.000192097 -0.000203205 32 1 0.000026559 0.000083527 -0.000027360 33 6 0.000827390 0.000269349 0.000349991 34 6 -0.000129697 0.000244796 0.000213016 35 1 0.000094584 -0.000062728 -0.000129838 36 1 -0.000045846 -0.000015180 -0.000030412 37 1 -0.000086404 -0.000024487 -0.000072191 38 6 0.000176042 0.000699788 0.001217804 39 1 0.000017772 -0.000074821 0.000087967 40 7 0.000138755 0.000219846 -0.000028811 41 1 0.000108695 0.000186411 0.000232273 42 1 -0.000040491 -0.000143682 0.000070721 43 1 -0.000106893 0.000077177 -0.000068143 44 1 0.000148904 0.000071532 -0.000195517 45 1 -0.000333644 -0.000352847 -0.001201556 46 6 -0.001075897 0.000478132 -0.001047041 47 1 0.000162757 0.000253669 0.000539535 48 1 -0.000009881 -0.000047912 -0.000006395 49 6 0.000747303 -0.000458009 0.000734516 50 6 -0.000353769 0.000094548 0.000174254 51 1 0.000128891 0.000161432 -0.000238388 52 1 0.000148670 -0.000075248 -0.000135788 53 1 -0.000064834 -0.000133846 0.000094447 54 6 0.000562827 -0.000757668 0.000002410 55 1 -0.000082935 0.000024085 -0.000294686 56 6 -0.000283139 0.000474050 -0.000071781 57 1 -0.000232952 -0.000286796 0.000072045 58 1 0.000068164 -0.000172793 0.000084853 59 17 -0.000139413 0.000226549 0.000019296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217804 RMS 0.000330082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Point Number: 171 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13369 NET REACTION COORDINATE UP TO THIS POINT = 23.88357 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288026 0.278919 0.098068 2 6 0 -2.712002 0.259267 -0.483661 3 6 0 -2.305377 -1.096082 -0.189038 4 6 0 -2.904714 -2.170813 -0.978344 5 6 0 -4.400891 -2.208576 -0.482484 6 6 0 -5.042156 -0.843584 -0.619775 7 1 0 -2.888278 0.357410 -1.560095 8 1 0 -2.917125 -1.931970 -2.044568 9 1 0 -2.430417 -3.138774 -0.809465 10 1 0 -4.908689 -2.957229 -1.094834 11 1 0 -4.432781 -2.569325 0.549300 12 1 0 -5.137216 -0.588440 -1.682392 13 6 0 -4.872902 1.633401 -0.305723 14 1 0 -4.739639 1.840870 -1.370387 15 1 0 -5.947437 1.607068 -0.102493 16 1 0 -4.455941 2.459322 0.271266 17 6 0 -4.332455 0.135381 1.617543 18 1 0 -3.708217 0.882622 2.112275 19 1 0 -5.359628 0.298676 1.953221 20 1 0 -4.030858 -0.852012 1.974587 21 6 0 -1.463232 -1.455473 0.958620 22 1 0 -0.460325 -1.641648 0.539789 23 1 0 -1.362805 -0.674522 1.710152 24 1 0 -1.769762 -2.406767 1.403323 25 6 0 -1.829474 1.401960 0.012606 26 1 0 -2.373797 2.335655 -0.132279 27 1 0 -1.631782 1.327521 1.085616 28 6 0 -0.497567 1.478302 -0.756287 29 1 0 0.074360 0.557954 -0.605602 30 1 0 -0.721823 1.529615 -1.830673 31 6 0 1.504642 2.608358 0.271691 32 1 0 2.015531 3.552776 0.459416 33 6 0 0.335174 2.681498 -0.382539 34 6 0 -0.213379 4.011755 -0.827422 35 1 0 -1.179085 4.242198 -0.363335 36 1 0 0.469031 4.825487 -0.575584 37 1 0 -0.370227 4.029488 -1.912734 38 6 0 2.253280 1.406754 0.760588 39 1 0 1.687552 0.479895 0.619014 40 7 0 -8.284628 -1.420538 0.368556 41 1 0 -8.645724 -2.072703 -0.319655 42 1 0 -8.441482 -1.843034 1.277392 43 1 0 -8.881456 -0.601056 0.326119 44 1 0 -6.066204 -0.894803 -0.217877 45 1 0 2.410130 1.511357 1.840764 46 6 0 3.620471 1.270477 0.061671 47 1 0 3.457790 1.145841 -1.012552 48 1 0 4.165665 2.215315 0.186450 49 6 0 4.478455 0.143274 0.584603 50 6 0 4.951524 0.286811 2.003257 51 1 0 4.130082 0.160658 2.717050 52 1 0 5.731188 -0.427034 2.268062 53 1 0 5.356596 1.291023 2.164867 54 6 0 4.789516 -0.882595 -0.224996 55 1 0 4.424147 -0.858369 -1.250133 56 6 0 5.628124 -2.062522 0.109330 57 1 0 5.148299 -2.992888 -0.197794 58 1 0 5.876612 -2.131617 1.166001 59 17 0 7.203861 -2.023456 -0.786261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949676 0.0747891 0.0667612 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.4092481883 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000009 0.000003 0.000028 Rot= 1.000000 -0.000011 -0.000005 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96647099 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13397341D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72484381D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353473 -0.000227725 -0.000391064 2 6 -0.000122979 -0.000048014 0.000459205 3 6 -0.000168081 -0.000138967 -0.000512377 4 6 0.000112416 0.000468961 0.000125990 5 6 0.000040505 0.000081946 0.000055341 6 6 0.000078050 -0.000215952 -0.000148465 7 1 -0.000151256 0.000014435 -0.000071305 8 1 0.000038428 -0.000019628 0.000018885 9 1 0.000051231 -0.000093723 0.000014972 10 1 -0.000111279 -0.000014198 -0.000067934 11 1 -0.000009151 -0.000037580 0.000025076 12 1 0.000071462 0.000002568 -0.000002924 13 6 0.000111263 -0.000194710 -0.000079912 14 1 -0.000041756 -0.000056176 -0.000022915 15 1 -0.000081537 0.000008217 0.000024706 16 1 0.000146951 0.000201303 0.000093414 17 6 0.000200159 -0.000157208 -0.000100635 18 1 0.000012469 0.000182143 0.000150514 19 1 -0.000143065 -0.000077063 -0.000012548 20 1 0.000142394 0.000012613 0.000037966 21 6 -0.000138896 -0.000407295 0.000403875 22 1 0.000247020 0.000102556 -0.000028152 23 1 -0.000059899 -0.000168731 -0.000216246 24 1 0.000019867 0.000292981 0.000016183 25 6 0.000121403 -0.000052908 0.000044012 26 1 -0.000047238 0.000137632 -0.000048332 27 1 -0.000060394 -0.000037330 -0.000012395 28 6 0.000058248 0.000295809 -0.000141164 29 1 -0.000019987 -0.000033793 0.000085913 30 1 0.000025052 -0.000001482 -0.000043693 31 6 -0.000056672 0.000234545 0.000053650 32 1 0.000003632 0.000013745 0.000001522 33 6 -0.000333246 0.000014963 -0.000167903 34 6 0.000151083 0.000064268 -0.000179130 35 1 0.000061767 -0.000034124 0.000009475 36 1 -0.000199421 -0.000124366 -0.000054696 37 1 0.000052098 -0.000058794 0.000336286 38 6 -0.000132350 -0.000351998 -0.000238426 39 1 -0.000050118 0.000039212 -0.000000389 40 7 0.000193068 0.000579488 0.000174486 41 1 -0.000010353 -0.000070131 0.000037344 42 1 -0.000077841 -0.000117396 0.000002503 43 1 -0.000026227 -0.000053778 -0.000006891 44 1 -0.000043913 -0.000088050 0.000038105 45 1 0.000078845 0.000047781 0.000288752 46 6 0.000560154 -0.000405074 0.000482282 47 1 -0.000081754 -0.000074247 -0.000339605 48 1 0.000134239 0.000118281 0.000037104 49 6 -0.000775400 0.000446812 -0.000422360 50 6 0.000161341 -0.000080818 0.000087639 51 1 -0.000006136 -0.000099863 0.000049429 52 1 -0.000107941 0.000078481 0.000119725 53 1 0.000067730 0.000046799 -0.000030787 54 6 -0.000505048 0.000395513 -0.000206599 55 1 0.000100238 0.000033269 0.000109431 56 6 0.000361140 -0.000414309 0.000055417 57 1 0.000028819 0.000070534 -0.000030261 58 1 0.000030425 -0.000027511 0.000062264 59 17 -0.000253034 -0.000001911 0.000075643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775400 RMS 0.000189171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Point Number: 172 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13196 NET REACTION COORDINATE UP TO THIS POINT = 24.01553 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.284705 0.277640 0.096125 2 6 0 -2.713643 0.259143 -0.481886 3 6 0 -2.305425 -1.097264 -0.189985 4 6 0 -2.903998 -2.170084 -0.978609 5 6 0 -4.400562 -2.209181 -0.482452 6 6 0 -5.041003 -0.844838 -0.620935 7 1 0 -2.889846 0.356843 -1.559125 8 1 0 -2.916376 -1.932187 -2.045285 9 1 0 -2.429174 -3.138380 -0.810114 10 1 0 -4.908158 -2.958386 -1.094578 11 1 0 -4.431694 -2.569987 0.549434 12 1 0 -5.135340 -0.591254 -1.684186 13 6 0 -4.872565 1.631761 -0.305409 14 1 0 -4.756073 1.831515 -1.373132 15 1 0 -5.944098 1.609259 -0.084154 16 1 0 -4.444939 2.461404 0.259750 17 6 0 -4.330081 0.134440 1.616576 18 1 0 -3.730292 0.900954 2.113389 19 1 0 -5.363932 0.266663 1.947557 20 1 0 -3.999737 -0.842786 1.977370 21 6 0 -1.463134 -1.456654 0.958055 22 1 0 -0.458532 -1.641088 0.538051 23 1 0 -1.361089 -0.675296 1.707516 24 1 0 -1.768002 -2.405803 1.404689 25 6 0 -1.829209 1.402460 0.012684 26 1 0 -2.372940 2.336773 -0.132071 27 1 0 -1.630268 1.326541 1.084959 28 6 0 -0.498144 1.480223 -0.758224 29 1 0 0.074169 0.559442 -0.608691 30 1 0 -0.722393 1.533026 -1.832732 31 6 0 1.503160 2.608666 0.272681 32 1 0 2.012776 3.552966 0.463509 33 6 0 0.333930 2.681946 -0.382843 34 6 0 -0.213166 4.012171 -0.826695 35 1 0 -1.182139 4.239890 -0.367410 36 1 0 0.465956 4.826696 -0.568630 37 1 0 -0.363505 4.032996 -1.912228 38 6 0 2.252916 1.405570 0.760177 39 1 0 1.687022 0.479595 0.616948 40 7 0 -8.283112 -1.416510 0.370980 41 1 0 -8.640847 -2.072133 -0.315222 42 1 0 -8.446082 -1.833226 1.281069 43 1 0 -8.877799 -0.596303 0.320378 44 1 0 -6.064920 -0.896262 -0.218350 45 1 0 2.409236 1.509271 1.841557 46 6 0 3.621762 1.269998 0.062459 47 1 0 3.457007 1.144341 -1.013083 48 1 0 4.166561 2.215600 0.187444 49 6 0 4.474705 0.144076 0.584014 50 6 0 4.950335 0.287182 2.003188 51 1 0 4.129417 0.156655 2.717735 52 1 0 5.731356 -0.424580 2.268679 53 1 0 5.352356 1.292794 2.165351 54 6 0 4.786597 -0.882174 -0.225313 55 1 0 4.425241 -0.858729 -1.250724 56 6 0 5.629592 -2.063339 0.110435 57 1 0 5.149497 -2.993700 -0.195158 58 1 0 5.878305 -2.131679 1.166925 59 17 0 7.203404 -2.023516 -0.786124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949771 0.0748129 0.0667804 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.5913864673 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000078 0.000018 0.000026 Rot= 1.000000 0.000000 -0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96646940 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13204459D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72055325D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444654 0.000174682 0.000628890 2 6 0.000490248 0.000153119 -0.000919539 3 6 0.000307393 0.000639436 0.000582439 4 6 0.000080823 -0.000937640 -0.000602028 5 6 0.000282749 -0.000242431 0.000061664 6 6 0.000017225 0.000056855 0.000032953 7 1 0.000165567 0.000075674 0.000214179 8 1 -0.000069162 0.000064503 0.000176109 9 1 -0.000099593 0.000133819 -0.000005951 10 1 0.000046798 0.000023252 -0.000056146 11 1 -0.000034923 0.000074973 0.000001635 12 1 0.000021747 0.000066697 0.000153412 13 6 -0.000264389 -0.000026030 0.000375681 14 1 0.000034117 0.000082928 -0.000268276 15 1 0.000199171 0.000019603 -0.000145757 16 1 -0.000051426 -0.000308224 -0.000143368 17 6 -0.000148288 -0.000186721 0.000119154 18 1 -0.000101548 -0.000098478 -0.000159920 19 1 0.000322609 -0.000039893 -0.000040142 20 1 -0.000108341 0.000172234 -0.000095694 21 6 0.001190269 0.000196693 -0.000937591 22 1 -0.000701714 0.000062329 0.000290544 23 1 -0.000127766 0.000354073 0.000253081 24 1 -0.000245995 -0.000652101 0.000184007 25 6 -0.000078535 -0.000271267 -0.000406709 26 1 -0.000082464 -0.000118155 0.000125177 27 1 0.000004779 0.000122619 0.000237602 28 6 -0.000086113 -0.000601034 -0.000152095 29 1 -0.000115226 0.000148623 -0.000015281 30 1 -0.000096476 -0.000053353 0.000118907 31 6 0.000002173 -0.000482302 0.000084327 32 1 0.000063706 0.000080054 -0.000058914 33 6 0.000648296 0.000201434 0.000339823 34 6 -0.000235778 0.000543726 0.000187223 35 1 0.000188540 -0.000032614 -0.000111923 36 1 -0.000140892 -0.000176818 -0.000032700 37 1 -0.000054656 -0.000063209 -0.000077541 38 6 -0.000144954 0.000735816 0.000277842 39 1 -0.000075738 -0.000232818 -0.000035892 40 7 0.000475630 0.000628558 0.000188890 41 1 -0.000143285 -0.000202777 -0.000164547 42 1 -0.000077014 -0.000224273 0.000249459 43 1 -0.000184153 0.000129317 -0.000069865 44 1 0.000060337 0.000116048 -0.000070688 45 1 -0.000059989 -0.000051659 -0.000335273 46 6 -0.001520257 0.000904627 -0.001222145 47 1 0.000251187 0.000271552 0.000658260 48 1 -0.000022359 -0.000197926 -0.000046385 49 6 0.001414273 -0.001341358 0.000544592 50 6 -0.000646786 -0.000028844 0.000107925 51 1 0.000236831 0.000136574 -0.000158875 52 1 0.000074244 -0.000029449 -0.000166158 53 1 -0.000037078 -0.000135658 -0.000024684 54 6 0.001142450 -0.000902989 0.001131193 55 1 -0.000294728 0.000059837 -0.000517131 56 6 -0.001048071 0.001156964 -0.000316684 57 1 -0.000042470 -0.000120074 -0.000127958 58 1 0.000020914 0.000096537 0.000171740 59 17 -0.000157257 0.000074939 -0.000010848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520257 RMS 0.000403081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Point Number: 173 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14613 NET REACTION COORDINATE UP TO THIS POINT = 24.16166 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288104 0.277334 0.098508 2 6 0 -2.710413 0.259573 -0.485242 3 6 0 -2.303766 -1.095587 -0.190992 4 6 0 -2.903088 -2.171033 -0.979119 5 6 0 -4.399256 -2.209690 -0.481885 6 6 0 -5.040582 -0.845334 -0.620172 7 1 0 -2.887413 0.359224 -1.560966 8 1 0 -2.916701 -1.931973 -2.044902 9 1 0 -2.428069 -3.138899 -0.809855 10 1 0 -4.906826 -2.958591 -1.094240 11 1 0 -4.431249 -2.569431 0.550285 12 1 0 -5.131897 -0.589522 -1.681937 13 6 0 -4.874912 1.629593 -0.306978 14 1 0 -4.768885 1.821917 -1.377953 15 1 0 -5.944190 1.614834 -0.075945 16 1 0 -4.437614 2.459706 0.249190 17 6 0 -4.331444 0.133326 1.617858 18 1 0 -3.748261 0.913358 2.114102 19 1 0 -5.368011 0.242507 1.948077 20 1 0 -3.980307 -0.836749 1.978177 21 6 0 -1.460258 -1.455070 0.956257 22 1 0 -0.456803 -1.638647 0.538480 23 1 0 -1.362331 -0.674412 1.708318 24 1 0 -1.764941 -2.408407 1.400314 25 6 0 -1.827762 1.400164 0.012570 26 1 0 -2.372282 2.334538 -0.129912 27 1 0 -1.630931 1.323837 1.085908 28 6 0 -0.496995 1.478634 -0.757587 29 1 0 0.075263 0.558344 -0.609735 30 1 0 -0.723720 1.532469 -1.831340 31 6 0 1.504561 2.608349 0.272596 32 1 0 2.015466 3.552809 0.462295 33 6 0 0.335050 2.682142 -0.382247 34 6 0 -0.213564 4.012728 -0.826751 35 1 0 -1.184338 4.238339 -0.371526 36 1 0 0.462962 4.827189 -0.564569 37 1 0 -0.359899 4.033350 -1.913095 38 6 0 2.251108 1.405954 0.760253 39 1 0 1.684766 0.479430 0.617229 40 7 0 -8.282787 -1.413537 0.372088 41 1 0 -8.640386 -2.074554 -0.310207 42 1 0 -8.450998 -1.824240 1.284471 43 1 0 -8.876717 -0.592964 0.313330 44 1 0 -6.065709 -0.895881 -0.220022 45 1 0 2.408705 1.510510 1.841910 46 6 0 3.618884 1.270442 0.062079 47 1 0 3.458013 1.148037 -1.011965 48 1 0 4.163686 2.215124 0.188730 49 6 0 4.478520 0.142795 0.584670 50 6 0 4.951048 0.285611 2.003767 51 1 0 4.130895 0.154579 2.718185 52 1 0 5.733327 -0.425432 2.267697 53 1 0 5.352620 1.291045 2.166335 54 6 0 4.789281 -0.881876 -0.225011 55 1 0 4.422596 -0.857305 -1.250284 56 6 0 5.624967 -2.060853 0.108385 57 1 0 5.146430 -2.990716 -0.200881 58 1 0 5.872589 -2.129162 1.165778 59 17 0 7.201587 -2.023229 -0.785280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3951366 0.0748246 0.0667951 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.6696739051 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000052 0.000016 -0.000047 Rot= 1.000000 -0.000003 -0.000002 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96645689 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13377539D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72629437D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556633 -0.000327820 -0.000757444 2 6 -0.000504121 -0.000345661 0.000920454 3 6 0.000040991 -0.000467887 -0.000457485 4 6 0.000025534 0.000326342 0.000434498 5 6 0.000090493 -0.000058462 0.000019160 6 6 0.000105265 -0.000278329 0.000468492 7 1 -0.000248616 -0.000018657 -0.000334518 8 1 0.000003633 -0.000082732 -0.000237644 9 1 -0.000013595 0.000093605 -0.000081876 10 1 -0.000068601 -0.000046874 0.000005071 11 1 0.000055041 -0.000055436 0.000006161 12 1 -0.000126727 0.000017183 -0.000612036 13 6 0.000027975 0.000298263 0.000073092 14 1 0.000194719 -0.000009448 0.000306984 15 1 -0.000022765 -0.000185529 0.000048834 16 1 -0.000130384 0.000108004 -0.000164915 17 6 0.000352484 0.000060238 0.000200749 18 1 -0.000167641 -0.000374158 -0.000113826 19 1 0.000162754 0.000146489 -0.000042046 20 1 -0.000157738 0.000240046 -0.000003295 21 6 -0.000551003 -0.000820731 0.000573514 22 1 0.000378232 0.000107769 -0.000172615 23 1 0.000028399 -0.000195822 -0.000129568 24 1 0.000132722 0.000887719 -0.000238395 25 6 -0.000115256 0.000613522 0.000424808 26 1 0.000166430 -0.000046772 -0.000043786 27 1 0.000028828 -0.000038612 -0.000208478 28 6 -0.000015245 0.000633835 -0.000095273 29 1 0.000101701 -0.000126086 0.000062459 30 1 0.000116781 -0.000032486 -0.000058549 31 6 -0.000717043 0.000706324 -0.000192875 32 1 -0.000113868 -0.000227130 -0.000053706 33 6 -0.000043328 -0.000000852 -0.000007907 34 6 0.000064913 -0.000468412 -0.000051947 35 1 -0.000075031 -0.000061394 0.000083846 36 1 0.000142060 0.000189119 -0.000054260 37 1 0.000027495 0.000049180 0.000092498 38 6 0.000485616 -0.000513823 0.000724430 39 1 0.000059701 0.000190680 0.000115827 40 7 -0.000039407 0.000073254 0.000070275 41 1 0.000137761 0.000291724 0.000150070 42 1 0.000050048 0.000028223 0.000026698 43 1 -0.000074170 -0.000044463 -0.000047498 44 1 0.000156804 -0.000122010 -0.000073454 45 1 -0.000149197 -0.000202348 -0.000643421 46 6 0.001086856 -0.000657459 0.001159411 47 1 -0.000200187 -0.000246854 -0.000754358 48 1 0.000147869 0.000209329 0.000068443 49 6 -0.001586643 0.001550039 0.000075351 50 6 0.000138362 0.000023612 0.000018325 51 1 -0.000085779 -0.000000966 -0.000040573 52 1 0.000035257 -0.000008563 0.000061534 53 1 0.000040214 0.000047163 0.000051729 54 6 -0.001356268 0.000660838 -0.001591170 55 1 0.000254749 0.000090890 0.000425451 56 6 0.001377343 -0.001226613 0.000757819 57 1 -0.000211750 -0.000134667 0.000137572 58 1 -0.000047336 -0.000279003 -0.000247685 59 17 0.000048037 0.000062667 -0.000052952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591170 RMS 0.000407231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Point Number: 174 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13265 NET REACTION COORDINATE UP TO THIS POINT = 24.29431 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283909 0.276411 0.095762 2 6 0 -2.712868 0.259266 -0.483238 3 6 0 -2.302814 -1.097252 -0.191889 4 6 0 -2.901189 -2.171972 -0.979736 5 6 0 -4.397033 -2.211765 -0.481317 6 6 0 -5.038291 -0.847588 -0.621249 7 1 0 -2.889381 0.357988 -1.560444 8 1 0 -2.915941 -1.933956 -2.046461 9 1 0 -2.425650 -3.139518 -0.811677 10 1 0 -4.904828 -2.961641 -1.092585 11 1 0 -4.427139 -2.571085 0.551307 12 1 0 -5.131566 -0.594715 -1.685734 13 6 0 -4.875303 1.629130 -0.306181 14 1 0 -4.780165 1.816761 -1.378836 15 1 0 -5.942419 1.613410 -0.062106 16 1 0 -4.432204 2.462449 0.239769 17 6 0 -4.329318 0.132527 1.616404 18 1 0 -3.761480 0.922980 2.113785 19 1 0 -5.369344 0.222998 1.943307 20 1 0 -3.961709 -0.830706 1.979743 21 6 0 -1.460142 -1.455851 0.955978 22 1 0 -0.454685 -1.636093 0.537968 23 1 0 -1.363709 -0.675039 1.707936 24 1 0 -1.763848 -2.406927 1.398827 25 6 0 -1.828974 1.402570 0.012986 26 1 0 -2.372427 2.336729 -0.129492 27 1 0 -1.630246 1.325372 1.085459 28 6 0 -0.497956 1.480787 -0.758139 29 1 0 0.074282 0.559810 -0.609627 30 1 0 -0.723060 1.534458 -1.832402 31 6 0 1.502583 2.609183 0.273746 32 1 0 2.014571 3.552709 0.462497 33 6 0 0.334394 2.683050 -0.382318 34 6 0 -0.213006 4.013069 -0.826874 35 1 0 -1.184814 4.237528 -0.372589 36 1 0 0.463076 4.828554 -0.563875 37 1 0 -0.357900 4.034906 -1.913286 38 6 0 2.251671 1.405690 0.760907 39 1 0 1.684954 0.480070 0.616614 40 7 0 -8.282604 -1.408792 0.374492 41 1 0 -8.637839 -2.071170 -0.306337 42 1 0 -8.456747 -1.814292 1.288312 43 1 0 -8.873854 -0.586146 0.308298 44 1 0 -6.062431 -0.898399 -0.220986 45 1 0 2.406861 1.505632 1.840813 46 6 0 3.619867 1.270419 0.063181 47 1 0 3.457037 1.146342 -1.012658 48 1 0 4.164504 2.215645 0.189865 49 6 0 4.472849 0.143962 0.584485 50 6 0 4.948871 0.284998 2.003039 51 1 0 4.130118 0.151407 2.718273 52 1 0 5.733366 -0.424558 2.264626 53 1 0 5.348504 1.290991 2.166497 54 6 0 4.784350 -0.882005 -0.225675 55 1 0 4.421457 -0.856994 -1.250287 56 6 0 5.626892 -2.063480 0.109589 57 1 0 5.147153 -2.993437 -0.197972 58 1 0 5.873047 -2.132813 1.166096 59 17 0 7.202213 -2.022908 -0.785532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950238 0.0748479 0.0668097 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.6997907959 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000031 -0.000029 -0.000034 Rot= 1.000000 0.000009 -0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96645235 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13708565D+03 **** Warning!!: The smallest alpha delta epsilon is 0.71918521D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575189 0.000035198 0.000427490 2 6 0.000348326 0.000170369 -0.000649865 3 6 0.000003044 0.000475198 0.000100126 4 6 0.000081376 -0.000085165 -0.000497702 5 6 0.000164373 -0.000003234 0.000139224 6 6 0.000242623 0.000142407 -0.000678072 7 1 0.000185435 0.000043592 0.000276641 8 1 -0.000027607 0.000005985 0.000239977 9 1 0.000083031 -0.000055213 0.000049997 10 1 0.000073241 0.000014259 0.000018959 11 1 -0.000043589 0.000097839 -0.000101904 12 1 0.000149188 -0.000098648 0.000703631 13 6 -0.000469239 -0.000578060 -0.000220610 14 1 0.000018830 0.000041716 0.000112567 15 1 0.000469698 0.000002114 -0.000242888 16 1 -0.000045651 0.000024345 0.000229242 17 6 -0.000087102 -0.000245474 0.000141940 18 1 -0.000098671 -0.000331783 -0.000153624 19 1 0.000577798 0.000185626 -0.000108892 20 1 -0.000322258 0.000372736 -0.000128440 21 6 0.000738376 0.000624042 -0.000515330 22 1 -0.000351325 0.000057792 0.000172644 23 1 -0.000000872 -0.000086362 -0.000120679 24 1 -0.000163943 -0.000745645 0.000387029 25 6 0.000229061 -0.000729819 -0.000205435 26 1 -0.000216390 0.000146980 -0.000059861 27 1 -0.000008603 0.000059399 0.000107770 28 6 -0.000090014 -0.000203444 -0.000025150 29 1 -0.000101954 0.000192600 -0.000005804 30 1 -0.000045074 -0.000040793 0.000099296 31 6 0.000672419 -0.000338539 0.000289444 32 1 -0.000080008 0.000103147 0.000059537 33 6 -0.000145354 -0.000063811 -0.000007846 34 6 -0.000055953 0.000368456 0.000017511 35 1 0.000093440 0.000034580 -0.000026982 36 1 -0.000149747 -0.000177190 -0.000056495 37 1 -0.000022182 -0.000032049 0.000016971 38 6 -0.000722702 0.000141917 -0.000902840 39 1 0.000002414 -0.000135523 -0.000144610 40 7 -0.000044326 0.001000442 0.000670727 41 1 -0.000164581 -0.000281241 -0.000320693 42 1 0.000061479 0.000079563 -0.000186864 43 1 0.000223413 -0.000458933 0.000023792 44 1 -0.000259297 0.000020371 0.000161369 45 1 0.000198911 0.000312933 0.000857752 46 6 -0.001099783 0.000729887 -0.000968646 47 1 0.000099610 0.000218914 0.000594999 48 1 0.000099648 -0.000076360 -0.000040629 49 6 0.001240733 -0.001525036 0.000046941 50 6 -0.000055007 0.000083119 -0.000040647 51 1 -0.000118675 -0.000032841 0.000161140 52 1 -0.000077385 -0.000026391 -0.000038096 53 1 0.000044142 0.000097720 0.000042205 54 6 0.000994663 -0.000626529 0.001303676 55 1 -0.000208453 -0.000057818 -0.000690056 56 6 -0.001142762 0.001132049 -0.000822229 57 1 -0.000011196 -0.000091663 -0.000116307 58 1 0.000246385 0.000036014 0.000454833 59 17 -0.000336767 0.000076255 0.000169766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525036 RMS 0.000392474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Point Number: 175 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12821 NET REACTION COORDINATE UP TO THIS POINT = 24.42252 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.284818 0.274753 0.096674 2 6 0 -2.711213 0.258689 -0.484452 3 6 0 -2.301658 -1.097094 -0.192422 4 6 0 -2.899823 -2.172136 -0.980438 5 6 0 -4.395438 -2.213032 -0.481869 6 6 0 -5.038025 -0.849329 -0.620544 7 1 0 -2.888534 0.357650 -1.560929 8 1 0 -2.914694 -1.933005 -2.046531 9 1 0 -2.423690 -3.139479 -0.812524 10 1 0 -4.902923 -2.962687 -1.093595 11 1 0 -4.425755 -2.572882 0.550398 12 1 0 -5.131996 -0.595109 -1.683681 13 6 0 -4.875076 1.627139 -0.306619 14 1 0 -4.764780 1.822234 -1.376293 15 1 0 -5.945122 1.607076 -0.079310 16 1 0 -4.442850 2.458203 0.251991 17 6 0 -4.328492 0.131116 1.616699 18 1 0 -3.740239 0.906377 2.113078 19 1 0 -5.363878 0.247885 1.947127 20 1 0 -3.984434 -0.840750 1.977688 21 6 0 -1.457812 -1.455989 0.954801 22 1 0 -0.453354 -1.637106 0.536247 23 1 0 -1.360442 -0.675067 1.706481 24 1 0 -1.761046 -2.407516 1.399033 25 6 0 -1.828967 1.401838 0.012179 26 1 0 -2.373980 2.335464 -0.130519 27 1 0 -1.630559 1.325448 1.084941 28 6 0 -0.498268 1.481270 -0.758862 29 1 0 0.073966 0.560359 -0.611592 30 1 0 -0.724166 1.535996 -1.832911 31 6 0 1.502249 2.609196 0.274208 32 1 0 2.013837 3.552875 0.464389 33 6 0 0.334027 2.683598 -0.382317 34 6 0 -0.213267 4.014080 -0.826515 35 1 0 -1.182477 4.241192 -0.368310 36 1 0 0.465188 4.828376 -0.567492 37 1 0 -0.362930 4.034115 -1.912123 38 6 0 2.250021 1.405546 0.761152 39 1 0 1.682988 0.479810 0.617502 40 7 0 -8.282108 -1.403557 0.375666 41 1 0 -8.643602 -2.057930 -0.310064 42 1 0 -8.448257 -1.819677 1.285751 43 1 0 -8.872973 -0.580322 0.324406 44 1 0 -6.062254 -0.899950 -0.219053 45 1 0 2.406940 1.507392 1.841730 46 6 0 3.617760 1.269680 0.062465 47 1 0 3.454911 1.145619 -1.012355 48 1 0 4.162696 2.214735 0.187893 49 6 0 4.473532 0.143100 0.584468 50 6 0 4.947814 0.285965 2.003323 51 1 0 4.128795 0.151287 2.718295 52 1 0 5.733168 -0.422255 2.265979 53 1 0 5.345522 1.292857 2.166579 54 6 0 4.785064 -0.882625 -0.225177 55 1 0 4.421136 -0.858691 -1.250333 56 6 0 5.625577 -2.062618 0.109760 57 1 0 5.146555 -2.993002 -0.197682 58 1 0 5.873202 -2.130990 1.166600 59 17 0 7.200909 -2.022525 -0.785226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950751 0.0748698 0.0668295 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1924.8268087336 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000050 0.000046 0.000036 Rot= 1.000000 -0.000012 -0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96650765 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13090093D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72251884D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057647 -0.000101653 -0.000005688 2 6 0.000009764 -0.000132222 -0.000050474 3 6 0.000150743 0.000129235 0.000072260 4 6 0.000003819 0.000018061 -0.000130885 5 6 0.000020951 0.000000294 -0.000008755 6 6 0.000093649 0.000089303 -0.000071778 7 1 0.000028942 0.000029234 0.000007775 8 1 -0.000030018 -0.000054634 -0.000016690 9 1 0.000063827 -0.000014152 -0.000010124 10 1 0.000036486 -0.000009668 0.000017658 11 1 0.000032317 0.000015970 -0.000035009 12 1 0.000047675 -0.000046726 0.000120722 13 6 0.000047749 -0.000129530 0.000002533 14 1 0.000039471 0.000038205 0.000013692 15 1 0.000051782 -0.000089224 -0.000036496 16 1 -0.000045268 -0.000016048 0.000017436 17 6 0.000019715 -0.000019569 -0.000099444 18 1 0.000044092 -0.000012574 -0.000030399 19 1 -0.000001688 0.000102422 0.000021650 20 1 -0.000019610 -0.000086848 -0.000001241 21 6 0.000228285 0.000274110 -0.000146923 22 1 -0.000062073 0.000066519 0.000030275 23 1 0.000001907 -0.000078322 -0.000083929 24 1 -0.000121762 -0.000254100 0.000132297 25 6 0.000075658 -0.000143077 -0.000011852 26 1 -0.000066720 0.000065838 -0.000028240 27 1 0.000011258 0.000010072 -0.000029913 28 6 -0.000050851 0.000052443 -0.000100665 29 1 -0.000013894 0.000085025 0.000017722 30 1 0.000015598 -0.000049591 0.000088969 31 6 0.000124304 -0.000013389 0.000070145 32 1 -0.000091680 -0.000035898 -0.000007685 33 6 -0.000004614 -0.000057883 0.000068893 34 6 -0.000066999 0.000031409 0.000115285 35 1 -0.000008544 -0.000014238 0.000014855 36 1 0.000008894 0.000010170 -0.000039965 37 1 -0.000008097 0.000023668 -0.000090911 38 6 -0.000214644 0.000005760 -0.000238322 39 1 0.000033394 0.000009700 -0.000023529 40 7 0.000216796 0.000502899 0.000247321 41 1 -0.000057379 -0.000075085 -0.000141756 42 1 -0.000011290 -0.000059251 0.000122047 43 1 -0.000073292 -0.000034070 -0.000028658 44 1 -0.000025214 -0.000093762 0.000013745 45 1 0.000030136 0.000080687 0.000196586 46 6 -0.000319991 0.000198545 -0.000134775 47 1 -0.000029383 0.000017966 -0.000015462 48 1 0.000101869 0.000031008 0.000034718 49 6 0.000143195 -0.000344517 0.000032798 50 6 0.000019942 0.000025155 0.000014107 51 1 -0.000079566 -0.000023552 0.000039823 52 1 -0.000032558 -0.000011150 -0.000015545 53 1 0.000043123 0.000022339 0.000026076 54 6 0.000099339 -0.000116138 0.000223474 55 1 -0.000049152 0.000053007 -0.000170236 56 6 -0.000161963 0.000209653 -0.000063850 57 1 -0.000063509 -0.000074742 -0.000014026 58 1 0.000050404 -0.000058957 0.000100200 59 17 -0.000127678 0.000051872 0.000020165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502899 RMS 0.000099730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Point Number: 176 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13221 NET REACTION COORDINATE UP TO THIS POINT = 24.55473 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.283462 0.272025 0.095818 2 6 0 -2.709842 0.257649 -0.486364 3 6 0 -2.299657 -1.097238 -0.194185 4 6 0 -2.896959 -2.172613 -0.982735 5 6 0 -4.392266 -2.214986 -0.483506 6 6 0 -5.036255 -0.851732 -0.621079 7 1 0 -2.887662 0.356826 -1.562531 8 1 0 -2.912489 -1.933728 -2.048932 9 1 0 -2.419668 -3.139601 -0.815212 10 1 0 -4.899466 -2.965041 -1.095030 11 1 0 -4.421355 -2.575410 0.548519 12 1 0 -5.130892 -0.597403 -1.683750 13 6 0 -4.874207 1.623925 -0.306397 14 1 0 -4.758641 1.823191 -1.374734 15 1 0 -5.945282 1.599669 -0.084393 16 1 0 -4.447113 2.454413 0.257123 17 6 0 -4.326781 0.128271 1.615507 18 1 0 -3.729018 0.896906 2.111192 19 1 0 -5.360388 0.257198 1.947677 20 1 0 -3.993121 -0.847733 1.975580 21 6 0 -1.456397 -1.454971 0.953627 22 1 0 -0.451920 -1.636155 0.535908 23 1 0 -1.359587 -0.674243 1.705361 24 1 0 -1.759481 -2.407196 1.397794 25 6 0 -1.828674 1.401252 0.010132 26 1 0 -2.375155 2.334366 -0.132249 27 1 0 -1.629650 1.324972 1.082811 28 6 0 -0.498575 1.482402 -0.761141 29 1 0 0.074003 0.561467 -0.615437 30 1 0 -0.724553 1.538757 -1.835005 31 6 0 1.500491 2.609383 0.275477 32 1 0 2.011345 3.552879 0.468214 33 6 0 0.333006 2.684485 -0.382269 34 6 0 -0.214911 4.015444 -0.825111 35 1 0 -1.182011 4.243616 -0.363068 36 1 0 0.465577 4.829225 -0.569577 37 1 0 -0.368860 4.035236 -1.910201 38 6 0 2.247264 1.405009 0.761225 39 1 0 1.679890 0.479637 0.616696 40 7 0 -8.277942 -1.394394 0.381693 41 1 0 -8.647198 -2.041792 -0.307294 42 1 0 -8.438438 -1.817802 1.289423 43 1 0 -8.866472 -0.568473 0.342020 44 1 0 -6.059849 -0.904074 -0.217968 45 1 0 2.404521 1.506550 1.842176 46 6 0 3.614998 1.269027 0.062282 47 1 0 3.451753 1.144081 -1.012417 48 1 0 4.160216 2.214055 0.187002 49 6 0 4.471911 0.142472 0.585088 50 6 0 4.946092 0.286528 2.004045 51 1 0 4.127435 0.148078 2.719103 52 1 0 5.733941 -0.418991 2.265942 53 1 0 5.340092 1.294778 2.167852 54 6 0 4.783583 -0.883468 -0.224076 55 1 0 4.419472 -0.860064 -1.249474 56 6 0 5.624157 -2.062652 0.111212 57 1 0 5.145241 -2.993701 -0.195157 58 1 0 5.873136 -2.130775 1.168015 59 17 0 7.198714 -2.021904 -0.785001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3951337 0.0749259 0.0668791 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.1709233987 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000085 0.000026 0.000070 Rot= 1.000000 -0.000013 -0.000011 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96652702 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12826868D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72434700D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066338 -0.000060914 0.000070134 2 6 -0.000021392 -0.000028298 0.000001892 3 6 0.000133112 -0.000053701 -0.000051670 4 6 0.000085193 -0.000079784 -0.000069560 5 6 0.000064731 -0.000066994 -0.000062827 6 6 0.000139667 -0.000316155 0.000043203 7 1 -0.000031749 0.000016295 -0.000095927 8 1 0.000008528 0.000005708 0.000048129 9 1 0.000004653 0.000041513 -0.000001396 10 1 0.000036104 0.000019230 0.000008526 11 1 0.000005724 0.000008491 0.000013801 12 1 -0.000072825 0.000018183 -0.000086603 13 6 -0.000038253 0.000147959 -0.000049559 14 1 -0.000039851 0.000002737 -0.000004301 15 1 0.000042540 0.000017585 -0.000088029 16 1 -0.000027971 -0.000048820 0.000024689 17 6 0.000094444 0.000002856 0.000163384 18 1 -0.000049805 -0.000081242 -0.000030321 19 1 0.000129439 0.000000093 -0.000038579 20 1 -0.000028153 0.000025458 -0.000015115 21 6 0.000045538 -0.000293460 0.000023074 22 1 0.000106562 0.000062547 -0.000042676 23 1 -0.000038481 -0.000001589 -0.000042960 24 1 -0.000035265 0.000061457 0.000037400 25 6 -0.000135980 0.000144647 0.000063178 26 1 0.000039927 -0.000026422 0.000015236 27 1 0.000001657 0.000015483 -0.000056723 28 6 0.000053321 0.000047183 -0.000093199 29 1 0.000000571 0.000076398 0.000015638 30 1 0.000007253 -0.000041425 0.000052571 31 6 -0.000067328 0.000081070 -0.000016111 32 1 -0.000043182 -0.000022814 -0.000030990 33 6 -0.000063976 0.000044325 -0.000049706 34 6 0.000064688 -0.000032801 0.000095415 35 1 -0.000024364 -0.000000188 0.000025018 36 1 -0.000034524 -0.000011828 0.000005025 37 1 -0.000000661 -0.000009682 -0.000032762 38 6 0.000075394 0.000006005 0.000032307 39 1 0.000030179 0.000022828 0.000029219 40 7 -0.000059606 0.000438905 -0.000075532 41 1 0.000101921 0.000210934 0.000182840 42 1 -0.000053243 -0.000071113 0.000115027 43 1 0.000073359 -0.000258142 -0.000011057 44 1 -0.000045355 0.000029306 -0.000077848 45 1 -0.000012726 -0.000024149 -0.000032872 46 6 -0.000048609 -0.000125271 0.000035604 47 1 0.000004212 0.000022058 0.000012455 48 1 0.000043658 0.000022590 0.000022380 49 6 -0.000187071 0.000096683 -0.000021840 50 6 -0.000214286 0.000003819 -0.000024527 51 1 0.000049099 0.000019281 -0.000049687 52 1 0.000044878 -0.000072984 0.000012858 53 1 0.000032058 0.000009829 0.000023038 54 6 -0.000140978 0.000054923 0.000031467 55 1 0.000002930 0.000042567 0.000010931 56 6 0.000034155 -0.000145438 0.000104870 57 1 0.000003815 0.000044878 -0.000007635 58 1 -0.000041058 0.000011356 -0.000040910 59 17 -0.000068956 -0.000001964 -0.000018389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438905 RMS 0.000080915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Point Number: 177 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14370 NET REACTION COORDINATE UP TO THIS POINT = 24.69843 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.281822 0.269728 0.096168 2 6 0 -2.709127 0.256199 -0.487460 3 6 0 -2.297115 -1.099125 -0.194794 4 6 0 -2.893847 -2.174991 -0.983396 5 6 0 -4.389133 -2.218902 -0.483948 6 6 0 -5.034717 -0.856294 -0.619754 7 1 0 -2.887478 0.354354 -1.564011 8 1 0 -2.909605 -1.935303 -2.049230 9 1 0 -2.415596 -3.141401 -0.816092 10 1 0 -4.895577 -2.968696 -1.096283 11 1 0 -4.417629 -2.580347 0.547840 12 1 0 -5.133226 -0.601518 -1.682500 13 6 0 -4.874406 1.621976 -0.308137 14 1 0 -4.748064 1.825234 -1.374633 15 1 0 -5.948192 1.594475 -0.098562 16 1 0 -4.455083 2.450954 0.264088 17 6 0 -4.322758 0.126487 1.616187 18 1 0 -3.713899 0.886346 2.111574 19 1 0 -5.354057 0.269703 1.949980 20 1 0 -4.002484 -0.854516 1.974830 21 6 0 -1.453728 -1.458140 0.952555 22 1 0 -0.448748 -1.637751 0.533773 23 1 0 -1.357988 -0.677354 1.704688 24 1 0 -1.756888 -2.410030 1.396249 25 6 0 -1.830064 1.402853 0.008778 26 1 0 -2.377874 2.334852 -0.134044 27 1 0 -1.630356 1.327347 1.081307 28 6 0 -0.498995 1.485711 -0.762018 29 1 0 0.073827 0.564944 -0.617688 30 1 0 -0.725012 1.542910 -1.835853 31 6 0 1.500461 2.611205 0.275352 32 1 0 2.012068 3.554420 0.467734 33 6 0 0.332801 2.687229 -0.382234 34 6 0 -0.213820 4.018531 -0.824091 35 1 0 -1.181731 4.246763 -0.362964 36 1 0 0.466384 4.831895 -0.566926 37 1 0 -0.366681 4.038969 -1.909510 38 6 0 2.246840 1.406499 0.761490 39 1 0 1.678567 0.481526 0.617441 40 7 0 -8.279330 -1.385768 0.384462 41 1 0 -8.649616 -2.024177 -0.310870 42 1 0 -8.436468 -1.819791 1.288068 43 1 0 -8.867986 -0.560232 0.356579 44 1 0 -6.058266 -0.906987 -0.215846 45 1 0 2.404222 1.507452 1.842261 46 6 0 3.613488 1.268528 0.062668 47 1 0 3.450570 1.144297 -1.011797 48 1 0 4.159171 2.213157 0.187351 49 6 0 4.468511 0.142104 0.585070 50 6 0 4.943107 0.285096 2.003505 51 1 0 4.126110 0.144607 2.719340 52 1 0 5.733314 -0.418525 2.264182 53 1 0 5.334797 1.294154 2.167642 54 6 0 4.780142 -0.883474 -0.224307 55 1 0 4.415427 -0.859379 -1.249215 56 6 0 5.621608 -2.062741 0.110290 57 1 0 5.143785 -2.993187 -0.198216 58 1 0 5.868544 -2.130980 1.167193 59 17 0 7.197642 -2.021462 -0.783946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948410 0.0749672 0.0669034 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.0723711884 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000056 0.000023 -0.000053 Rot= 1.000000 -0.000027 -0.000006 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96653220 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12623472D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72388206D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000251431 -0.000167676 -0.000446603 2 6 0.000276416 -0.000095712 0.000144274 3 6 -0.000094673 0.000239658 -0.000219196 4 6 0.000028654 0.000217943 -0.000005122 5 6 0.000026268 0.000019746 0.000085251 6 6 -0.000025270 0.000474610 -0.000093760 7 1 0.000044003 -0.000002163 0.000166252 8 1 -0.000022427 -0.000042722 -0.000086406 9 1 0.000018780 -0.000028315 -0.000017513 10 1 -0.000007111 -0.000023040 0.000010030 11 1 0.000030743 -0.000010928 -0.000060316 12 1 0.000193267 -0.000033937 0.000184736 13 6 0.000222433 -0.000261020 0.000329644 14 1 0.000007789 0.000025625 0.000120540 15 1 0.000285582 -0.000132707 0.000040483 16 1 -0.000122495 -0.000112757 -0.000239678 17 6 -0.000381390 0.000027429 -0.000087563 18 1 -0.000031254 0.000025844 -0.000072985 19 1 0.000184475 -0.000072497 0.000038310 20 1 0.000061401 0.000033386 -0.000040049 21 6 0.000308606 0.000460712 -0.000112437 22 1 -0.000223397 0.000080238 0.000175759 23 1 0.000061566 -0.000103865 -0.000090348 24 1 -0.000043522 -0.000213957 0.000083744 25 6 0.000307198 -0.000446574 -0.000176930 26 1 -0.000092225 0.000043177 -0.000038776 27 1 -0.000057007 -0.000043439 0.000015116 28 6 -0.000300181 0.000044366 -0.000156949 29 1 0.000027766 -0.000054569 0.000099255 30 1 0.000027271 -0.000006401 0.000052467 31 6 -0.000035198 0.000065245 0.000044719 32 1 -0.000073754 -0.000037645 -0.000013621 33 6 0.000127329 -0.000112259 0.000161355 34 6 -0.000319585 0.000102541 -0.000056820 35 1 0.000150008 -0.000068782 -0.000060072 36 1 0.000021276 0.000027726 -0.000011402 37 1 0.000011536 0.000054900 0.000076446 38 6 -0.000456320 -0.000134391 -0.000053155 39 1 -0.000006581 0.000037527 0.000021982 40 7 0.000498132 0.000503936 0.000733077 41 1 -0.000214069 -0.000391268 -0.000327612 42 1 -0.000022201 -0.000024049 -0.000173340 43 1 -0.000191874 0.000220636 -0.000030129 44 1 0.000106103 -0.000205107 0.000065235 45 1 -0.000004044 0.000084462 0.000094055 46 6 -0.000161214 0.000416692 -0.000103468 47 1 -0.000085157 -0.000029384 -0.000216369 48 1 0.000182413 0.000079039 0.000031008 49 6 0.000196716 -0.000353089 0.000102882 50 6 0.000210451 0.000151369 0.000096241 51 1 -0.000209542 -0.000064787 0.000110372 52 1 -0.000067467 -0.000017276 -0.000034351 53 1 0.000082313 0.000035848 0.000079404 54 6 0.000134751 -0.000235549 -0.000069153 55 1 0.000011804 -0.000000156 -0.000175592 56 6 -0.000114419 0.000250610 -0.000139130 57 1 -0.000119462 -0.000177152 0.000021954 58 1 0.000087317 -0.000120169 0.000158121 59 17 -0.000199097 0.000100079 0.000066131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733077 RMS 0.000176300 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Point Number: 178 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14778 NET REACTION COORDINATE UP TO THIS POINT = 24.84621 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.281878 0.266978 0.094897 2 6 0 -2.707027 0.254997 -0.487725 3 6 0 -2.295683 -1.099057 -0.196557 4 6 0 -2.891722 -2.174252 -0.985554 5 6 0 -4.386379 -2.220126 -0.484921 6 6 0 -5.033070 -0.858023 -0.621404 7 1 0 -2.886528 0.354412 -1.563546 8 1 0 -2.908312 -1.934621 -2.051402 9 1 0 -2.412147 -3.140320 -0.819442 10 1 0 -4.892585 -2.971043 -1.096330 11 1 0 -4.413054 -2.581521 0.546825 12 1 0 -5.128873 -0.603617 -1.683690 13 6 0 -4.872860 1.618168 -0.306611 14 1 0 -4.751253 1.821855 -1.373223 15 1 0 -5.944715 1.589784 -0.091302 16 1 0 -4.451582 2.447676 0.262206 17 6 0 -4.323784 0.123641 1.614738 18 1 0 -3.717627 0.886065 2.108785 19 1 0 -5.354104 0.262742 1.949677 20 1 0 -3.998943 -0.855548 1.973662 21 6 0 -1.451494 -1.457148 0.951001 22 1 0 -0.446495 -1.636304 0.533471 23 1 0 -1.355588 -0.676319 1.702348 24 1 0 -1.753274 -2.409476 1.395971 25 6 0 -1.828409 1.399860 0.008399 26 1 0 -2.377757 2.331676 -0.132735 27 1 0 -1.628028 1.323197 1.080612 28 6 0 -0.499600 1.485513 -0.764318 29 1 0 0.074140 0.564667 -0.621294 30 1 0 -0.726571 1.544823 -1.837608 31 6 0 1.497982 2.611168 0.277036 32 1 0 2.008755 3.554232 0.472071 33 6 0 0.331329 2.687359 -0.382446 34 6 0 -0.216271 4.019037 -0.823314 35 1 0 -1.183305 4.246900 -0.361398 36 1 0 0.463971 4.832583 -0.566436 37 1 0 -0.369778 4.040539 -1.908131 38 6 0 2.243824 1.405454 0.761949 39 1 0 1.675141 0.480926 0.617180 40 7 0 -8.275575 -1.375013 0.389447 41 1 0 -8.652377 -2.009709 -0.307473 42 1 0 -8.431433 -1.812406 1.291336 43 1 0 -8.861058 -0.546522 0.367526 44 1 0 -6.056370 -0.911236 -0.217005 45 1 0 2.401983 1.506720 1.843308 46 6 0 3.611206 1.268963 0.061622 47 1 0 3.446278 1.143740 -1.012881 48 1 0 4.157561 2.213645 0.184903 49 6 0 4.468732 0.142040 0.584857 50 6 0 4.940906 0.286785 2.004394 51 1 0 4.122228 0.139118 2.718473 52 1 0 5.734330 -0.413713 2.263630 53 1 0 5.326438 1.297726 2.172318 54 6 0 4.780736 -0.884279 -0.223889 55 1 0 4.417234 -0.861628 -1.249915 56 6 0 5.621062 -2.062749 0.111998 57 1 0 5.142693 -2.994320 -0.194267 58 1 0 5.870023 -2.130863 1.168958 59 17 0 7.195769 -2.021077 -0.783774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950642 0.0750107 0.0669470 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.4842631497 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000065 0.000029 0.000083 Rot= 1.000000 -0.000011 -0.000007 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96654699 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12510494D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72592955D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400577 -0.000290893 0.000378641 2 6 -0.000287196 -0.000059222 -0.000214200 3 6 0.000430246 -0.000207710 0.000251236 4 6 0.000031123 -0.000329931 -0.000139094 5 6 0.000092051 -0.000129763 -0.000121878 6 6 0.000081233 -0.000304948 0.000204040 7 1 -0.000003631 0.000006986 -0.000123270 8 1 -0.000023965 0.000040417 -0.000050912 9 1 -0.000033750 -0.000008021 0.000009897 10 1 0.000037547 0.000058766 0.000027086 11 1 -0.000053379 0.000044713 0.000025714 12 1 -0.000132899 0.000043937 -0.000246245 13 6 -0.000030420 0.000234393 -0.000202720 14 1 -0.000079358 -0.000014861 -0.000162694 15 1 -0.000280474 0.000088114 -0.000034026 16 1 0.000062129 0.000074599 0.000135218 17 6 0.000555615 -0.000216843 -0.000184656 18 1 0.000109942 0.000139504 0.000123638 19 1 -0.000539382 0.000037844 0.000054255 20 1 0.000076942 -0.000078374 0.000029016 21 6 0.000023068 -0.000181030 -0.000123640 22 1 0.000012229 0.000025146 -0.000057356 23 1 -0.000030367 0.000123111 0.000149435 24 1 -0.000052607 0.000088111 -0.000087115 25 6 -0.000231457 0.000527531 0.000064037 26 1 0.000109582 -0.000063929 0.000078024 27 1 0.000063986 0.000025159 0.000045846 28 6 0.000284031 -0.000065222 0.000112264 29 1 -0.000018973 0.000165699 -0.000080381 30 1 -0.000017032 -0.000069951 -0.000039200 31 6 -0.000193734 -0.000070529 -0.000051841 32 1 -0.000052226 -0.000031460 -0.000033770 33 6 0.000046789 -0.000020318 0.000101942 34 6 0.000151310 -0.000012374 0.000159534 35 1 -0.000152277 -0.000039465 0.000087316 36 1 0.000012778 -0.000033061 0.000023773 37 1 -0.000031344 -0.000006011 -0.000226019 38 6 0.000247779 0.000336862 0.000176747 39 1 0.000090927 0.000012537 0.000047468 40 7 -0.000020576 0.000200021 -0.000147513 41 1 0.000145485 0.000284163 0.000294240 42 1 -0.000052261 -0.000103810 0.000108205 43 1 -0.000004573 -0.000083811 -0.000045618 44 1 0.000032887 0.000066099 -0.000124681 45 1 -0.000072435 -0.000085923 -0.000360363 46 6 0.000041184 -0.000446824 0.000111426 47 1 0.000074470 -0.000037293 0.000063975 48 1 -0.000077626 -0.000014550 0.000070786 49 6 -0.000552298 0.000479026 -0.000310661 50 6 -0.000349760 -0.000251126 0.000169500 51 1 0.000364433 0.000030503 -0.000237499 52 1 -0.000025030 0.000030638 0.000132871 53 1 0.000023111 -0.000085532 -0.000078409 54 6 -0.000424271 0.000397252 -0.000140171 55 1 0.000043942 0.000107706 0.000267136 56 6 0.000215925 -0.000474003 0.000272306 57 1 0.000047173 0.000146343 0.000008950 58 1 -0.000083794 0.000045425 -0.000108436 59 17 -0.000001399 -0.000043818 -0.000052154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555615 RMS 0.000181682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Point Number: 179 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14083 NET REACTION COORDINATE UP TO THIS POINT = 24.98704 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.279578 0.265137 0.095110 2 6 0 -2.707315 0.255090 -0.490225 3 6 0 -2.293063 -1.099464 -0.198124 4 6 0 -2.888391 -2.176394 -0.987223 5 6 0 -4.383006 -2.222502 -0.485765 6 6 0 -5.030546 -0.860882 -0.621306 7 1 0 -2.885812 0.354024 -1.566497 8 1 0 -2.905932 -1.936375 -2.052879 9 1 0 -2.407955 -3.142059 -0.820990 10 1 0 -4.888708 -2.973459 -1.097395 11 1 0 -4.409829 -2.583539 0.546135 12 1 0 -5.127983 -0.606510 -1.683974 13 6 0 -4.875976 1.616016 -0.308218 14 1 0 -4.763712 1.812795 -1.377078 15 1 0 -5.946415 1.590184 -0.084593 16 1 0 -4.449254 2.448272 0.253747 17 6 0 -4.319689 0.120530 1.614473 18 1 0 -3.728459 0.893498 2.110517 19 1 0 -5.354767 0.240268 1.946141 20 1 0 -3.978253 -0.852306 1.973721 21 6 0 -1.450007 -1.456175 0.950046 22 1 0 -0.444080 -1.632365 0.533357 23 1 0 -1.357816 -0.675929 1.703158 24 1 0 -1.750996 -2.410133 1.392247 25 6 0 -1.829407 1.401903 0.007030 26 1 0 -2.378462 2.333435 -0.133702 27 1 0 -1.628778 1.325326 1.079602 28 6 0 -0.499407 1.487224 -0.764879 29 1 0 0.074069 0.566755 -0.624434 30 1 0 -0.726698 1.547136 -1.838600 31 6 0 1.497562 2.611576 0.277481 32 1 0 2.007699 3.554505 0.474479 33 6 0 0.331119 2.688389 -0.382022 34 6 0 -0.216688 4.020171 -0.821687 35 1 0 -1.184828 4.246050 -0.359705 36 1 0 0.462593 4.833466 -0.563022 37 1 0 -0.370032 4.042654 -1.907022 38 6 0 2.242730 1.405820 0.761052 39 1 0 1.673829 0.481399 0.614756 40 7 0 -8.274610 -1.367465 0.394523 41 1 0 -8.651495 -2.001209 -0.301601 42 1 0 -8.434820 -1.802242 1.296825 43 1 0 -8.856617 -0.536880 0.369153 44 1 0 -6.053750 -0.913224 -0.216992 45 1 0 2.399561 1.504310 1.842033 46 6 0 3.609724 1.268072 0.062592 47 1 0 3.447412 1.144174 -1.011651 48 1 0 4.155238 2.212710 0.188206 49 6 0 4.465313 0.141831 0.585227 50 6 0 4.939031 0.285304 2.004362 51 1 0 4.123446 0.136232 2.719704 52 1 0 5.734500 -0.412767 2.263880 53 1 0 5.322594 1.297086 2.171374 54 6 0 4.777680 -0.883849 -0.223698 55 1 0 4.413732 -0.860224 -1.249055 56 6 0 5.619661 -2.062675 0.112066 57 1 0 5.141664 -2.993735 -0.194871 58 1 0 5.867628 -2.130264 1.169228 59 17 0 7.194660 -2.021147 -0.783081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950230 0.0750506 0.0669787 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.6059492991 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000003 0.000041 -0.000012 Rot= 1.000000 -0.000009 -0.000004 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96655821 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13010726D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72474502D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195543 0.000190432 -0.000730746 2 6 0.000255432 -0.000046172 0.000332163 3 6 -0.000223426 0.000100633 -0.000458006 4 6 0.000256206 0.000362646 0.000269325 5 6 0.000081045 -0.000121582 0.000061657 6 6 0.000032196 0.000013125 -0.000071581 7 1 -0.000036808 0.000011994 0.000071318 8 1 0.000003867 0.000000624 -0.000106535 9 1 -0.000050389 0.000040069 0.000008931 10 1 -0.000016747 0.000004637 0.000031439 11 1 0.000027708 -0.000037497 -0.000005124 12 1 0.000044253 0.000042944 0.000064016 13 6 0.000466760 -0.000296127 0.000543193 14 1 0.000125131 0.000111140 -0.000128921 15 1 -0.000082736 -0.000148213 0.000079652 16 1 -0.000151089 -0.000198851 -0.000217211 17 6 -0.000548184 0.000306232 -0.000032459 18 1 0.000057101 0.000095239 0.000010963 19 1 0.000269863 0.000041487 0.000058441 20 1 0.000085968 -0.000384587 0.000107396 21 6 0.000027448 -0.000141450 0.000100660 22 1 0.000037278 0.000042834 0.000026631 23 1 0.000027694 -0.000098660 -0.000116288 24 1 0.000077875 0.000136202 0.000000904 25 6 0.000248969 -0.000419865 0.000041926 26 1 -0.000051911 0.000070609 -0.000079251 27 1 -0.000091330 -0.000059210 -0.000167680 28 6 -0.000456409 0.000284158 -0.000486624 29 1 0.000147854 -0.000275622 0.000207467 30 1 0.000055338 0.000026032 0.000233969 31 6 -0.000234763 0.000231101 -0.000042368 32 1 0.000000578 0.000016063 -0.000071317 33 6 0.000083684 0.000050530 0.000011498 34 6 -0.000420715 -0.000118351 0.000034269 35 1 0.000192489 -0.000019721 -0.000097097 36 1 0.000120788 0.000170601 0.000033783 37 1 0.000046928 0.000020926 0.000108840 38 6 -0.000276123 -0.000487303 0.000019104 39 1 0.000054998 0.000121908 0.000047128 40 7 0.000369244 0.000717112 0.000426988 41 1 -0.000184714 -0.000363276 -0.000359059 42 1 -0.000033636 -0.000138880 0.000155745 43 1 -0.000083749 0.000084552 -0.000022963 44 1 0.000000341 -0.000106081 -0.000011144 45 1 0.000044590 0.000062883 0.000163498 46 6 -0.000007416 0.000393585 0.000198487 47 1 -0.000123762 -0.000041892 -0.000430531 48 1 0.000165556 0.000072627 -0.000016835 49 6 0.000141943 -0.000227889 0.000267210 50 6 0.000217643 0.000175653 -0.000075047 51 1 -0.000373973 -0.000053185 0.000203776 52 1 -0.000009290 -0.000040420 -0.000116518 53 1 0.000072965 -0.000034883 0.000032396 54 6 0.000145651 -0.000263095 -0.000020900 55 1 0.000033631 -0.000025021 -0.000066559 56 6 -0.000185327 0.000210711 0.000087392 57 1 -0.000064584 -0.000098220 0.000006892 58 1 -0.000040659 -0.000013618 -0.000104886 59 17 -0.000075733 0.000050378 -0.000011409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730746 RMS 0.000198979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Point Number: 180 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14041 NET REACTION COORDINATE UP TO THIS POINT = 25.12745 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.278771 0.262607 0.093154 2 6 0 -2.705594 0.253474 -0.490338 3 6 0 -2.291021 -1.100460 -0.199975 4 6 0 -2.885928 -2.176495 -0.988800 5 6 0 -4.380121 -2.224834 -0.486430 6 6 0 -5.029290 -0.863731 -0.622606 7 1 0 -2.885272 0.353106 -1.566291 8 1 0 -2.904703 -1.936368 -2.054672 9 1 0 -2.404663 -3.141784 -0.823429 10 1 0 -4.885306 -2.976512 -1.097619 11 1 0 -4.405790 -2.585620 0.545576 12 1 0 -5.126814 -0.609376 -1.685238 13 6 0 -4.873678 1.612776 -0.308166 14 1 0 -4.760874 1.811992 -1.376904 15 1 0 -5.944443 1.584304 -0.083946 16 1 0 -4.448013 2.444476 0.254123 17 6 0 -4.319851 0.118911 1.613241 18 1 0 -3.727319 0.891594 2.108732 19 1 0 -5.353847 0.240349 1.946050 20 1 0 -3.978901 -0.854779 1.973410 21 6 0 -1.446849 -1.457946 0.947606 22 1 0 -0.440560 -1.632336 0.530647 23 1 0 -1.355496 -0.677946 1.701026 24 1 0 -1.746891 -2.411484 1.389609 25 6 0 -1.828575 1.400017 0.006572 26 1 0 -2.378997 2.331110 -0.132935 27 1 0 -1.626949 1.322234 1.078422 28 6 0 -0.500345 1.488207 -0.767176 29 1 0 0.074392 0.567443 -0.627090 30 1 0 -0.728354 1.550106 -1.840000 31 6 0 1.495294 2.612752 0.278248 32 1 0 2.005861 3.555615 0.475265 33 6 0 0.329619 2.689721 -0.382535 34 6 0 -0.218689 4.021669 -0.821295 35 1 0 -1.186791 4.247073 -0.360204 36 1 0 0.460115 4.835597 -0.561926 37 1 0 -0.371175 4.044901 -1.906417 38 6 0 2.241063 1.406082 0.762160 39 1 0 1.671688 0.482217 0.615806 40 7 0 -8.271994 -1.356910 0.400745 41 1 0 -8.656281 -1.985791 -0.297296 42 1 0 -8.429400 -1.796611 1.301419 43 1 0 -8.851307 -0.523727 0.383482 44 1 0 -6.052259 -0.917904 -0.218136 45 1 0 2.398265 1.504846 1.843197 46 6 0 3.608135 1.268338 0.062787 47 1 0 3.443935 1.142905 -1.012079 48 1 0 4.154718 2.212764 0.186711 49 6 0 4.463795 0.141596 0.585818 50 6 0 4.936820 0.283506 2.004826 51 1 0 4.121302 0.128174 2.720280 52 1 0 5.735553 -0.411954 2.260671 53 1 0 5.316251 1.296247 2.174430 54 6 0 4.776563 -0.883886 -0.223340 55 1 0 4.413844 -0.860216 -1.248920 56 6 0 5.617659 -2.062253 0.112556 57 1 0 5.139975 -2.993576 -0.194494 58 1 0 5.865103 -2.130044 1.169540 59 17 0 7.193097 -2.020202 -0.782335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950711 0.0750970 0.0670191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.8559584167 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000069 -0.000005 0.000021 Rot= 1.000000 -0.000018 -0.000013 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96657699 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12862098D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72546284D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102619 -0.000156846 0.000313318 2 6 -0.000072647 -0.000008232 -0.000157181 3 6 0.000134404 -0.000001792 0.000097305 4 6 0.000040247 -0.000144715 -0.000233932 5 6 0.000030955 0.000040347 -0.000103362 6 6 0.000259373 -0.000224428 -0.000109711 7 1 0.000040896 0.000003852 -0.000022093 8 1 0.000007700 -0.000010276 0.000059965 9 1 -0.000015047 -0.000037226 -0.000005074 10 1 0.000013083 -0.000007422 0.000035866 11 1 -0.000001089 0.000001504 -0.000001507 12 1 0.000009488 -0.000030894 0.000024570 13 6 -0.000398528 -0.000073260 -0.000191901 14 1 -0.000057555 -0.000004977 0.000054151 15 1 0.000187245 0.000128807 -0.000138067 16 1 -0.000015168 0.000061061 0.000128801 17 6 0.000241736 -0.000224191 0.000046871 18 1 0.000014834 -0.000029620 -0.000070169 19 1 -0.000068294 0.000030927 -0.000013120 20 1 -0.000098446 0.000130322 -0.000077998 21 6 0.000156918 0.000383507 -0.000143462 22 1 -0.000085774 0.000027312 0.000063331 23 1 0.000056754 -0.000082848 -0.000071454 24 1 -0.000034655 -0.000281784 0.000108901 25 6 -0.000048157 0.000034514 -0.000083258 26 1 -0.000000273 0.000024572 0.000028398 27 1 0.000032354 0.000007498 0.000086454 28 6 0.000209418 -0.000069656 0.000203254 29 1 -0.000071597 0.000197152 -0.000062397 30 1 -0.000012706 -0.000062530 -0.000089245 31 6 0.000217748 -0.000104889 0.000092847 32 1 -0.000091841 -0.000067718 -0.000020539 33 6 -0.000035179 -0.000076127 0.000054204 34 6 0.000049970 -0.000005258 0.000023421 35 1 -0.000091373 -0.000018194 0.000075111 36 1 0.000017562 -0.000029375 0.000019976 37 1 0.000010153 0.000021483 -0.000104441 38 6 -0.000280166 0.000221784 -0.000197833 39 1 0.000051440 -0.000009355 0.000046815 40 7 -0.000187469 0.000301511 -0.000034421 41 1 0.000157467 0.000219192 0.000231685 42 1 -0.000007761 -0.000039775 0.000019878 43 1 0.000106439 -0.000194892 -0.000017578 44 1 -0.000056420 0.000094914 0.000049384 45 1 0.000008824 0.000056584 0.000062585 46 6 -0.000188611 0.000030856 -0.000260526 47 1 0.000075333 0.000070760 0.000233117 48 1 0.000005963 0.000002151 0.000007589 49 6 -0.000126012 -0.000112947 -0.000216349 50 6 -0.000198749 0.000105870 0.000295732 51 1 0.000110291 0.000052472 -0.000109979 52 1 0.000033184 -0.000076351 0.000064604 53 1 0.000058661 0.000044147 0.000106924 54 6 -0.000100495 0.000083803 -0.000020508 55 1 -0.000063299 0.000040483 -0.000176397 56 6 0.000050283 -0.000173444 -0.000000988 57 1 -0.000031084 -0.000026471 -0.000009454 58 1 0.000049036 -0.000038292 0.000073833 59 17 -0.000101984 0.000006392 0.000034056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398528 RMS 0.000119458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Point Number: 181 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13892 NET REACTION COORDINATE UP TO THIS POINT = 25.26637 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.277491 0.260316 0.093353 2 6 0 -2.704704 0.253189 -0.491963 3 6 0 -2.289139 -1.100457 -0.201036 4 6 0 -2.883017 -2.177825 -0.991138 5 6 0 -4.377113 -2.226680 -0.488748 6 6 0 -5.026322 -0.866166 -0.623145 7 1 0 -2.884039 0.352362 -1.567967 8 1 0 -2.901266 -1.938061 -2.057090 9 1 0 -2.401475 -3.143000 -0.825114 10 1 0 -4.882367 -2.978284 -1.099878 11 1 0 -4.402087 -2.588972 0.542743 12 1 0 -5.125211 -0.611431 -1.685559 13 6 0 -4.875318 1.610855 -0.308907 14 1 0 -4.750973 1.815233 -1.375027 15 1 0 -5.947729 1.579064 -0.098585 16 1 0 -4.458833 2.441280 0.263191 17 6 0 -4.317674 0.115603 1.612642 18 1 0 -3.709816 0.876932 2.107269 19 1 0 -5.349613 0.255529 1.947404 20 1 0 -3.994169 -0.864711 1.969021 21 6 0 -1.447048 -1.455337 0.948134 22 1 0 -0.441161 -1.632053 0.533808 23 1 0 -1.354942 -0.675559 1.700772 24 1 0 -1.747784 -2.410524 1.390734 25 6 0 -1.828962 1.400804 0.005317 26 1 0 -2.380498 2.331084 -0.134369 27 1 0 -1.627590 1.323951 1.077568 28 6 0 -0.499858 1.488869 -0.767054 29 1 0 0.074505 0.568815 -0.628355 30 1 0 -0.727276 1.550113 -1.840790 31 6 0 1.495238 2.612692 0.278886 32 1 0 2.005206 3.555422 0.476998 33 6 0 0.329677 2.690087 -0.381844 34 6 0 -0.218588 4.022278 -0.820196 35 1 0 -1.186725 4.247142 -0.357309 36 1 0 0.460817 4.835640 -0.560642 37 1 0 -0.372083 4.046434 -1.905598 38 6 0 2.239033 1.406789 0.762096 39 1 0 1.668794 0.482918 0.617645 40 7 0 -8.269937 -1.349800 0.406014 41 1 0 -8.655937 -1.967703 -0.299956 42 1 0 -8.421491 -1.803242 1.300981 43 1 0 -8.850218 -0.516854 0.404150 44 1 0 -6.048416 -0.919432 -0.215692 45 1 0 2.397657 1.505827 1.843092 46 6 0 3.605589 1.268186 0.062027 47 1 0 3.442212 1.144009 -1.012148 48 1 0 4.152233 2.212496 0.186696 49 6 0 4.460847 0.141373 0.585024 50 6 0 4.932777 0.285436 2.005912 51 1 0 4.116537 0.129128 2.718767 52 1 0 5.732179 -0.408617 2.264312 53 1 0 5.309357 1.298822 2.177486 54 6 0 4.774049 -0.884610 -0.223832 55 1 0 4.411612 -0.861045 -1.249762 56 6 0 5.617296 -2.063652 0.112955 57 1 0 5.139572 -2.995156 -0.193650 58 1 0 5.864968 -2.131065 1.170130 59 17 0 7.192507 -2.020356 -0.782177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950073 0.0751385 0.0670541 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1925.9975294672 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000021 0.000032 0.000072 Rot= 1.000000 -0.000017 -0.000000 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96657742 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12623366D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72617031D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150079 0.000380799 -0.000524295 2 6 0.000047603 -0.000068193 0.000033470 3 6 -0.000242500 -0.000010072 -0.000378367 4 6 0.000345839 0.000276525 0.000291309 5 6 0.000237740 -0.000272753 0.000030690 6 6 -0.000339438 -0.000015249 0.000081323 7 1 -0.000061894 0.000055542 0.000008517 8 1 0.000044038 0.000051621 0.000093364 9 1 -0.000002158 0.000057806 -0.000006860 10 1 -0.000011658 0.000010118 -0.000056105 11 1 -0.000000047 0.000026564 0.000029673 12 1 -0.000072009 0.000046782 0.000078556 13 6 0.000857556 -0.000197479 0.000260760 14 1 0.000053006 0.000091454 -0.000136495 15 1 -0.000406649 -0.000192975 0.000194111 16 1 -0.000046893 -0.000125353 -0.000186144 17 6 -0.000420872 0.000244713 0.000061126 18 1 -0.000154249 -0.000068404 0.000040145 19 1 0.000510085 -0.000085257 -0.000077257 20 1 0.000107094 -0.000143953 0.000189326 21 6 -0.000393680 -0.001395039 0.000345782 22 1 0.000497715 -0.000027695 -0.000265343 23 1 -0.000113764 0.000240507 0.000168110 24 1 0.000218021 0.000810439 -0.000231872 25 6 0.000074337 -0.000215199 0.000095494 26 1 0.000000695 0.000121829 -0.000073413 27 1 -0.000042433 -0.000046251 -0.000084692 28 6 -0.000342289 0.000390699 -0.000566752 29 1 0.000190511 -0.000349192 0.000219256 30 1 0.000056667 0.000067046 0.000325293 31 6 -0.000397470 0.000487826 -0.000083696 32 1 0.000017442 0.000036964 -0.000036891 33 6 -0.000096659 0.000099125 -0.000191189 34 6 -0.000311124 0.000001363 0.000091747 35 1 0.000283821 -0.000018989 -0.000174746 36 1 -0.000028553 0.000014821 0.000008599 37 1 0.000036873 -0.000025001 0.000203470 38 6 0.000171836 -0.000549634 0.000255957 39 1 0.000129574 0.000101174 -0.000027145 40 7 -0.000023336 0.000811037 0.000359712 41 1 -0.000066044 -0.000151669 -0.000029093 42 1 -0.000074300 -0.000012808 -0.000151455 43 1 0.000243320 -0.000373451 0.000023963 44 1 -0.000050639 -0.000056430 -0.000251752 45 1 0.000004835 0.000051498 -0.000034659 46 6 -0.000004686 0.000120802 0.000266596 47 1 -0.000116843 -0.000061365 -0.000353871 48 1 0.000052126 -0.000020490 0.000006038 49 6 0.000396107 -0.000132058 0.000399050 50 6 -0.000023502 -0.000218845 -0.000623432 51 1 -0.000371078 -0.000135044 0.000334591 52 1 -0.000042477 -0.000041839 -0.000082958 53 1 0.000118556 0.000088970 -0.000157772 54 6 0.000450763 -0.000320845 0.000482934 55 1 0.000004240 -0.000036696 -0.000009251 56 6 -0.000529623 0.000623811 -0.000174672 57 1 0.000029861 -0.000003482 -0.000027568 58 1 -0.000025723 0.000063576 -0.000053419 59 17 -0.000217590 -0.000001704 0.000072201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395039 RMS 0.000263629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Point Number: 182 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14580 NET REACTION COORDINATE UP TO THIS POINT = 25.41217 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.276719 0.258403 0.092755 2 6 0 -2.704163 0.251670 -0.492884 3 6 0 -2.287375 -1.101767 -0.201808 4 6 0 -2.881181 -2.177679 -0.991104 5 6 0 -4.375570 -2.228853 -0.489101 6 6 0 -5.027585 -0.868401 -0.622543 7 1 0 -2.884520 0.350738 -1.568764 8 1 0 -2.899724 -1.936000 -2.056344 9 1 0 -2.398540 -3.142486 -0.827244 10 1 0 -4.879382 -2.980568 -1.101575 11 1 0 -4.400427 -2.591539 0.542252 12 1 0 -5.127938 -0.613085 -1.684484 13 6 0 -4.871969 1.608942 -0.308026 14 1 0 -4.739472 1.819424 -1.372527 15 1 0 -5.947051 1.571886 -0.105112 16 1 0 -4.461602 2.437624 0.270522 17 6 0 -4.316079 0.113538 1.612206 18 1 0 -3.700449 0.868786 2.106865 19 1 0 -5.344856 0.263732 1.949301 20 1 0 -4.001601 -0.870237 1.969477 21 6 0 -1.441865 -1.460048 0.945280 22 1 0 -0.434654 -1.632640 0.526544 23 1 0 -1.351247 -0.679557 1.699165 24 1 0 -1.741663 -2.412505 1.387317 25 6 0 -1.829655 1.400521 0.003741 26 1 0 -2.381946 2.330441 -0.136541 27 1 0 -1.627863 1.323855 1.075799 28 6 0 -0.500861 1.490131 -0.769077 29 1 0 0.074595 0.569680 -0.628796 30 1 0 -0.727896 1.552153 -1.841975 31 6 0 1.493335 2.614510 0.278773 32 1 0 2.003088 3.557237 0.477072 33 6 0 0.327899 2.691377 -0.382878 34 6 0 -0.220249 4.023550 -0.820826 35 1 0 -1.189333 4.248321 -0.362139 36 1 0 0.457571 4.837352 -0.558885 37 1 0 -0.370100 4.047882 -1.905999 38 6 0 2.239635 1.407485 0.762717 39 1 0 1.670250 0.483697 0.616798 40 7 0 -8.270473 -1.341947 0.409271 41 1 0 -8.659215 -1.952948 -0.301500 42 1 0 -8.418494 -1.804684 1.300038 43 1 0 -8.850582 -0.509600 0.418575 44 1 0 -6.049839 -0.922581 -0.216398 45 1 0 2.396703 1.507434 1.843572 46 6 0 3.606575 1.268884 0.063155 47 1 0 3.441800 1.143585 -1.011507 48 1 0 4.154001 2.212699 0.186825 49 6 0 4.461743 0.141664 0.586195 50 6 0 4.931182 0.282321 2.005917 51 1 0 4.115011 0.121197 2.719874 52 1 0 5.732528 -0.410210 2.261647 53 1 0 5.305461 1.296746 2.178891 54 6 0 4.775102 -0.882947 -0.223308 55 1 0 4.412724 -0.859024 -1.249587 56 6 0 5.614436 -2.060868 0.113069 57 1 0 5.136601 -2.992427 -0.193570 58 1 0 5.862267 -2.128412 1.170254 59 17 0 7.189610 -2.020290 -0.781130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949751 0.0751715 0.0670796 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.1359748204 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000119 -0.000000 -0.000051 Rot= 1.000000 -0.000032 -0.000007 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96658112 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12372738D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72614405D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056850 -0.000245915 -0.000057876 2 6 0.000191359 -0.000202168 0.000241403 3 6 0.000262342 0.000118582 0.000197421 4 6 -0.000118253 -0.000231257 -0.000232319 5 6 -0.000097786 0.000069651 -0.000157871 6 6 0.000569124 -0.000177882 -0.000166775 7 1 0.000011409 -0.000046550 0.000034101 8 1 -0.000059559 -0.000025753 -0.000149625 9 1 -0.000039484 -0.000071755 0.000037203 10 1 0.000020865 0.000057783 0.000076457 11 1 0.000009590 -0.000026601 -0.000019551 12 1 0.000058110 0.000004586 -0.000121914 13 6 -0.000478463 0.000063680 -0.000106343 14 1 -0.000179567 -0.000076716 0.000165463 15 1 0.000428661 0.000191599 -0.000092806 16 1 -0.000030134 -0.000051374 -0.000008112 17 6 0.000276052 -0.000096600 0.000347735 18 1 -0.000158706 -0.000085030 -0.000076667 19 1 -0.000112277 -0.000070390 -0.000016835 20 1 0.000046943 0.000235292 -0.000134236 21 6 0.000632052 0.001552675 -0.000539101 22 1 -0.000813968 0.000090737 0.000422185 23 1 0.000105752 -0.000356946 -0.000322324 24 1 -0.000111114 -0.000875805 0.000269073 25 6 0.000033611 -0.000122046 -0.000074221 26 1 -0.000005507 0.000017629 0.000015350 27 1 -0.000010208 -0.000020909 -0.000013474 28 6 0.000148781 -0.000299897 0.000255128 29 1 -0.000152500 0.000242738 -0.000074513 30 1 -0.000030643 -0.000039938 -0.000165458 31 6 0.000129326 -0.000482850 0.000011311 32 1 -0.000012201 0.000076226 0.000001556 33 6 0.000292415 0.000085291 0.000258181 34 6 0.000166504 -0.000011732 0.000045452 35 1 -0.000242103 -0.000043630 0.000182939 36 1 0.000060411 0.000018695 0.000015913 37 1 -0.000011677 0.000052562 -0.000300957 38 6 -0.000385774 0.000530518 -0.000308603 39 1 -0.000011053 -0.000065063 0.000068221 40 7 0.000162378 0.000256690 0.000247904 41 1 -0.000021141 -0.000001705 0.000085553 42 1 -0.000050651 -0.000025832 -0.000118548 43 1 -0.000017293 0.000027477 -0.000026426 44 1 -0.000062266 0.000010363 0.000178638 45 1 0.000041170 -0.000016038 0.000114684 46 6 -0.000247114 0.000029930 -0.000229195 47 1 0.000099418 0.000048200 0.000146985 48 1 0.000016189 0.000099600 0.000019438 49 6 -0.000570938 0.000230721 -0.000320219 50 6 -0.000094750 0.000226855 0.000728332 51 1 0.000239671 0.000095694 -0.000274284 52 1 0.000064927 -0.000041411 0.000079332 53 1 0.000018449 -0.000168264 0.000097567 54 6 -0.000569398 0.000279343 -0.000585722 55 1 0.000095956 0.000087843 0.000163638 56 6 0.000388485 -0.000840902 0.000349913 57 1 -0.000040671 0.000054853 0.000046320 58 1 -0.000067256 -0.000035109 -0.000071352 59 17 0.000175655 0.000000253 -0.000138071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552675 RMS 0.000258663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Point Number: 183 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13528 NET REACTION COORDINATE UP TO THIS POINT = 25.54745 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.275700 0.256090 0.092219 2 6 0 -2.702432 0.250089 -0.492690 3 6 0 -2.285624 -1.102881 -0.203107 4 6 0 -2.878665 -2.179653 -0.993434 5 6 0 -4.372472 -2.230938 -0.490921 6 6 0 -5.023850 -0.871256 -0.624232 7 1 0 -2.883100 0.349417 -1.568485 8 1 0 -2.897229 -1.938853 -2.059059 9 1 0 -2.395963 -3.144352 -0.828309 10 1 0 -4.876328 -2.982866 -1.102694 11 1 0 -4.396366 -2.594055 0.540368 12 1 0 -5.124210 -0.615695 -1.686396 13 6 0 -4.872803 1.606379 -0.308325 14 1 0 -4.743492 1.815475 -1.372971 15 1 0 -5.946041 1.571241 -0.102984 16 1 0 -4.460628 2.435062 0.268733 17 6 0 -4.314646 0.111389 1.612255 18 1 0 -3.703338 0.869692 2.106392 19 1 0 -5.344552 0.255609 1.948621 20 1 0 -3.994545 -0.870335 1.968675 21 6 0 -1.441279 -1.459329 0.944019 22 1 0 -0.435933 -1.633961 0.528187 23 1 0 -1.349143 -0.680339 1.696780 24 1 0 -1.740046 -2.415155 1.386846 25 6 0 -1.828656 1.398835 0.004068 26 1 0 -2.382018 2.328405 -0.135235 27 1 0 -1.626036 1.321265 1.075704 28 6 0 -0.500719 1.490943 -0.769811 29 1 0 0.075155 0.571207 -0.632347 30 1 0 -0.729251 1.554256 -1.842733 31 6 0 1.492622 2.615381 0.279351 32 1 0 2.002104 3.558402 0.478538 33 6 0 0.327875 2.692824 -0.382878 34 6 0 -0.220365 4.025010 -0.820823 35 1 0 -1.192759 4.246168 -0.365319 36 1 0 0.454824 4.839452 -0.553378 37 1 0 -0.365389 4.051962 -1.907226 38 6 0 2.236373 1.409066 0.762950 39 1 0 1.665858 0.485372 0.618617 40 7 0 -8.268863 -1.331903 0.414746 41 1 0 -8.660720 -1.936421 -0.299920 42 1 0 -8.417153 -1.801047 1.302186 43 1 0 -8.847085 -0.498173 0.431257 44 1 0 -6.046248 -0.924830 -0.216546 45 1 0 2.395498 1.508936 1.844251 46 6 0 3.602678 1.269532 0.062792 47 1 0 3.439048 1.145256 -1.011579 48 1 0 4.150276 2.213406 0.187118 49 6 0 4.457573 0.141797 0.585970 50 6 0 4.928326 0.282373 2.007268 51 1 0 4.112997 0.116440 2.720109 52 1 0 5.732815 -0.407728 2.261142 53 1 0 5.298785 1.297262 2.182692 54 6 0 4.771809 -0.883380 -0.223610 55 1 0 4.411386 -0.858729 -1.249918 56 6 0 5.613844 -2.062625 0.113345 57 1 0 5.136060 -2.993718 -0.193819 58 1 0 5.859973 -2.129846 1.170617 59 17 0 7.189822 -2.019987 -0.780920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948587 0.0752115 0.0671127 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.2154848955 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000014 0.000011 0.000047 Rot= 1.000000 -0.000016 -0.000004 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96660191 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12551083D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72692648D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169019 -0.000048724 0.000098651 2 6 -0.000139789 0.000067500 -0.000259664 3 6 0.000043478 -0.000214593 -0.000179605 4 6 0.000196994 0.000032619 0.000057923 5 6 0.000174089 -0.000233618 0.000048816 6 6 -0.000470336 0.000191430 0.000110425 7 1 0.000001321 0.000038690 -0.000001521 8 1 0.000007614 0.000018140 0.000015302 9 1 -0.000010723 0.000019916 -0.000035486 10 1 -0.000074318 -0.000019481 -0.000043973 11 1 -0.000038736 0.000042194 -0.000011388 12 1 0.000014882 0.000001160 0.000093405 13 6 0.000517559 -0.000118007 0.000012183 14 1 -0.000029542 0.000035179 -0.000141714 15 1 -0.000460907 -0.000071789 0.000145187 16 1 0.000036205 0.000046360 -0.000053576 17 6 -0.000050945 -0.000202975 -0.000314268 18 1 0.000018945 0.000155823 0.000071767 19 1 -0.000066502 -0.000055565 0.000013729 20 1 0.000077162 -0.000033445 0.000052523 21 6 -0.000567629 -0.001298159 0.000384053 22 1 0.000613704 -0.000066231 -0.000347630 23 1 -0.000036971 0.000461674 0.000470409 24 1 0.000178963 0.000875116 -0.000364643 25 6 0.000050841 0.000159263 -0.000086779 26 1 0.000030882 -0.000040962 0.000086844 27 1 0.000014119 0.000022293 0.000110664 28 6 -0.000021066 0.000244763 -0.000127985 29 1 0.000122683 -0.000137915 0.000042749 30 1 0.000025612 -0.000002257 0.000079217 31 6 -0.000247132 0.000458221 -0.000020179 32 1 -0.000042211 -0.000107785 -0.000035155 33 6 -0.000189555 -0.000120269 -0.000061159 34 6 -0.000270446 0.000050780 0.000036567 35 1 0.000254830 -0.000052107 -0.000111473 36 1 -0.000042760 -0.000048721 -0.000027496 37 1 0.000025548 0.000009513 0.000122224 38 6 0.000160006 -0.000304389 0.000419954 39 1 0.000104992 0.000102997 0.000036115 40 7 0.000035450 0.000295024 0.000257159 41 1 0.000009690 0.000001879 0.000089634 42 1 -0.000023494 -0.000001525 -0.000142594 43 1 0.000076071 -0.000043311 -0.000020419 44 1 0.000191791 -0.000043019 -0.000191423 45 1 -0.000075512 -0.000030233 -0.000306718 46 6 0.000210185 -0.000044263 0.000247180 47 1 -0.000068032 -0.000063166 -0.000196853 48 1 0.000019333 -0.000045035 0.000020216 49 6 0.000187396 -0.000172768 0.000052863 50 6 -0.000228216 -0.000248724 -0.000324609 51 1 -0.000000002 0.000020730 0.000061907 52 1 -0.000141611 0.000045707 -0.000020626 53 1 0.000065981 0.000121905 -0.000006878 54 6 0.000315182 -0.000076902 0.000463766 55 1 -0.000097023 -0.000011775 -0.000189932 56 6 -0.000385728 0.000584023 -0.000267197 57 1 -0.000017619 -0.000101823 -0.000049792 58 1 0.000110764 -0.000034031 0.000090667 59 17 -0.000264489 -0.000009331 0.000148635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298159 RMS 0.000216878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Point Number: 184 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13645 NET REACTION COORDINATE UP TO THIS POINT = 25.68390 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.274715 0.254957 0.091734 2 6 0 -2.702479 0.250113 -0.494297 3 6 0 -2.284154 -1.103437 -0.204364 4 6 0 -2.876906 -2.179992 -0.994212 5 6 0 -4.370967 -2.232104 -0.491297 6 6 0 -5.023341 -0.872175 -0.624996 7 1 0 -2.882353 0.349737 -1.570255 8 1 0 -2.895738 -1.939389 -2.059908 9 1 0 -2.393497 -3.144498 -0.830312 10 1 0 -4.874649 -2.984745 -1.102692 11 1 0 -4.394781 -2.594389 0.540200 12 1 0 -5.120229 -0.617051 -1.687116 13 6 0 -4.873267 1.604570 -0.308378 14 1 0 -4.759099 1.806048 -1.376449 15 1 0 -5.944916 1.572334 -0.086950 16 1 0 -4.451388 2.436495 0.256928 17 6 0 -4.313839 0.108692 1.610711 18 1 0 -3.724616 0.884159 2.106255 19 1 0 -5.348392 0.224167 1.944520 20 1 0 -3.967520 -0.863642 1.968726 21 6 0 -1.439703 -1.460411 0.943909 22 1 0 -0.430901 -1.630279 0.525491 23 1 0 -1.351229 -0.679901 1.698623 24 1 0 -1.738429 -2.413178 1.384245 25 6 0 -1.828391 1.398662 0.003741 26 1 0 -2.382182 2.327869 -0.132571 27 1 0 -1.625367 1.319828 1.075560 28 6 0 -0.500762 1.491748 -0.770746 29 1 0 0.076223 0.571847 -0.634867 30 1 0 -0.729830 1.556211 -1.843402 31 6 0 1.491748 2.616038 0.280347 32 1 0 2.001011 3.558511 0.480634 33 6 0 0.326926 2.692956 -0.382701 34 6 0 -0.221214 4.025149 -0.820461 35 1 0 -1.196295 4.243515 -0.371274 36 1 0 0.450308 4.840607 -0.546720 37 1 0 -0.358938 4.054301 -1.907216 38 6 0 2.236960 1.408367 0.763799 39 1 0 1.666158 0.485412 0.618290 40 7 0 -8.266555 -1.326256 0.418681 41 1 0 -8.660017 -1.932664 -0.292821 42 1 0 -8.419069 -1.788898 1.308504 43 1 0 -8.840074 -0.489504 0.429002 44 1 0 -6.045641 -0.926894 -0.220324 45 1 0 2.394550 1.507187 1.844709 46 6 0 3.603464 1.269480 0.063225 47 1 0 3.438006 1.145780 -1.011492 48 1 0 4.151174 2.213110 0.187450 49 6 0 4.458397 0.141654 0.585874 50 6 0 4.924790 0.282992 2.007553 51 1 0 4.108449 0.113715 2.718655 52 1 0 5.730390 -0.404838 2.262622 53 1 0 5.290445 1.299528 2.186806 54 6 0 4.772400 -0.882881 -0.223620 55 1 0 4.409649 -0.858833 -1.250556 56 6 0 5.611662 -2.061174 0.112758 57 1 0 5.133969 -2.993058 -0.194194 58 1 0 5.859957 -2.129391 1.170083 59 17 0 7.188025 -2.020356 -0.780504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949015 0.0752429 0.0671405 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.3927298261 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000001 0.000062 -0.000001 Rot= 1.000000 -0.000001 -0.000001 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96660331 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13096326D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72598056D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011493 -0.000056346 -0.000394394 2 6 0.000240065 -0.000264334 0.000194397 3 6 0.000063089 0.000264476 0.000151410 4 6 0.000102055 -0.000218523 -0.000214789 5 6 0.000049059 -0.000012693 0.000025150 6 6 0.000705634 -0.000282367 -0.000201085 7 1 -0.000018404 0.000024116 0.000052912 8 1 -0.000066852 0.000072352 0.000025470 9 1 -0.000040759 -0.000025344 0.000072659 10 1 0.000027932 0.000076378 0.000002565 11 1 -0.000013443 0.000001135 0.000044962 12 1 -0.000134078 0.000065977 -0.000196216 13 6 -0.000575717 -0.000211600 0.000115579 14 1 0.000005123 0.000019515 0.000016814 15 1 0.000450385 0.000090506 -0.000108866 16 1 -0.000071921 -0.000054782 -0.000002155 17 6 0.000154509 0.000094013 0.000358183 18 1 -0.000073259 -0.000180225 -0.000021427 19 1 0.000049172 0.000047648 -0.000036769 20 1 -0.000071833 0.000036291 0.000030944 21 6 0.001282892 0.001905717 -0.000935313 22 1 -0.001280047 0.000103907 0.000671912 23 1 0.000064052 -0.000563777 -0.000558259 24 1 -0.000127015 -0.001299740 0.000491921 25 6 0.000140051 -0.000310053 0.000152457 26 1 -0.000007837 0.000219748 -0.000118896 27 1 -0.000005544 -0.000065952 -0.000098568 28 6 -0.000042215 -0.000175542 -0.000082435 29 1 -0.000127717 0.000102755 0.000043655 30 1 0.000005034 0.000001299 0.000024305 31 6 -0.000185494 -0.000506611 0.000017450 32 1 -0.000007590 0.000125590 -0.000015822 33 6 0.000517404 0.000200252 0.000325032 34 6 0.000188913 0.000112282 0.000130545 35 1 -0.000188330 -0.000010694 0.000102138 36 1 -0.000005641 -0.000113603 -0.000047503 37 1 -0.000038746 0.000031129 -0.000232890 38 6 -0.000311147 0.000508442 -0.000296642 39 1 0.000047296 -0.000110026 -0.000018920 40 7 0.000307273 0.000499285 0.000348778 41 1 -0.000141244 -0.000258384 -0.000188036 42 1 -0.000030257 -0.000136825 0.000049281 43 1 -0.000058709 0.000147793 -0.000031136 44 1 -0.000351957 0.000069240 0.000180603 45 1 0.000061590 0.000065889 0.000079860 46 6 -0.000258297 -0.000071954 -0.000189586 47 1 0.000111379 -0.000045205 0.000129732 48 1 0.000025064 0.000050827 0.000033619 49 6 -0.000489442 0.000650849 0.000048665 50 6 -0.000005984 -0.000034131 0.000270921 51 1 -0.000014169 -0.000086718 -0.000060060 52 1 0.000102881 -0.000041190 0.000115009 53 1 0.000078668 -0.000222715 -0.000237340 54 6 -0.000675618 0.000276451 -0.000847758 55 1 0.000303842 0.000085572 0.000631757 56 6 0.000501242 -0.000893058 0.000445056 57 1 0.000051560 0.000250340 0.000063073 58 1 -0.000198934 0.000052509 -0.000211158 59 17 -0.000029454 0.000000112 -0.000100789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905717 RMS 0.000332439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Point Number: 185 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14434 NET REACTION COORDINATE UP TO THIS POINT = 25.82824 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.273947 0.252763 0.090422 2 6 0 -2.700621 0.249535 -0.494272 3 6 0 -2.282297 -1.103211 -0.204829 4 6 0 -2.874049 -2.181357 -0.994420 5 6 0 -4.368382 -2.233889 -0.491746 6 6 0 -5.020962 -0.874595 -0.626826 7 1 0 -2.881361 0.350188 -1.569729 8 1 0 -2.894006 -1.940652 -2.059952 9 1 0 -2.390480 -3.145538 -0.829155 10 1 0 -4.871163 -2.986501 -1.103910 11 1 0 -4.393161 -2.595137 0.540018 12 1 0 -5.119896 -0.618914 -1.689055 13 6 0 -4.875006 1.601296 -0.308938 14 1 0 -4.769683 1.798678 -1.378808 15 1 0 -5.943550 1.572249 -0.077902 16 1 0 -4.446989 2.435091 0.249037 17 6 0 -4.313758 0.106670 1.610455 18 1 0 -3.735185 0.889255 2.107372 19 1 0 -5.350658 0.208998 1.941568 20 1 0 -3.955781 -0.861096 1.970132 21 6 0 -1.437239 -1.457187 0.943561 22 1 0 -0.430962 -1.628589 0.530594 23 1 0 -1.348881 -0.677964 1.697116 24 1 0 -1.733328 -2.414356 1.385370 25 6 0 -1.826602 1.397999 0.003873 26 1 0 -2.379833 2.328006 -0.133001 27 1 0 -1.622866 1.318501 1.075266 28 6 0 -0.500211 1.491932 -0.771991 29 1 0 0.076598 0.572010 -0.636374 30 1 0 -0.730292 1.557244 -1.844272 31 6 0 1.490230 2.616639 0.280938 32 1 0 1.998938 3.559411 0.482247 33 6 0 0.327167 2.693945 -0.383406 34 6 0 -0.222050 4.025965 -0.820854 35 1 0 -1.196854 4.243450 -0.369748 36 1 0 0.450079 4.841184 -0.548399 37 1 0 -0.362089 4.055418 -1.907824 38 6 0 2.234124 1.409413 0.763749 39 1 0 1.663785 0.486126 0.617125 40 7 0 -8.266086 -1.318889 0.422332 41 1 0 -8.662976 -1.927532 -0.285988 42 1 0 -8.423816 -1.776804 1.313717 43 1 0 -8.834773 -0.478281 0.427365 44 1 0 -6.044081 -0.928215 -0.220852 45 1 0 2.391678 1.507657 1.844957 46 6 0 3.601082 1.269961 0.065060 47 1 0 3.437975 1.146311 -1.009907 48 1 0 4.148681 2.213424 0.190797 49 6 0 4.454460 0.141705 0.586742 50 6 0 4.924991 0.277057 2.006833 51 1 0 4.112302 0.103835 2.721612 52 1 0 5.733266 -0.409476 2.256736 53 1 0 5.291297 1.293207 2.184130 54 6 0 4.769606 -0.881582 -0.224322 55 1 0 4.410501 -0.855553 -1.250487 56 6 0 5.610731 -2.061005 0.112011 57 1 0 5.133132 -2.991598 -0.196487 58 1 0 5.855779 -2.129298 1.169422 59 17 0 7.187431 -2.019351 -0.779853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950281 0.0752724 0.0671689 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.5982861519 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000034 -0.000030 0.000013 Rot= 1.000000 -0.000008 -0.000011 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96661077 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13342231D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72627261D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042180 0.000146053 0.000257682 2 6 -0.000196400 0.000172909 0.000008168 3 6 0.000274335 -0.000256186 0.000036209 4 6 0.000048124 0.000225355 0.000246261 5 6 0.000020095 -0.000054180 -0.000207324 6 6 -0.000238285 -0.000084655 0.000087060 7 1 0.000021083 -0.000014191 -0.000153845 8 1 0.000055775 -0.000005626 -0.000039848 9 1 0.000020807 0.000020118 -0.000018615 10 1 0.000010185 -0.000000882 0.000102099 11 1 0.000020275 -0.000058193 0.000036764 12 1 0.000074222 -0.000082807 0.000051869 13 6 0.000360013 0.000055760 -0.000165807 14 1 0.000007564 0.000009648 0.000072110 15 1 -0.000259204 -0.000069688 0.000003453 16 1 -0.000083232 -0.000096850 0.000017472 17 6 0.000131544 -0.000159201 0.000029799 18 1 -0.000046465 -0.000136019 -0.000152293 19 1 0.000129270 0.000091480 -0.000008364 20 1 -0.000197530 0.000136591 -0.000075383 21 6 -0.001081807 -0.001231565 0.000389664 22 1 0.000977845 -0.000074347 -0.000627718 23 1 -0.000087727 0.000256601 0.000248012 24 1 0.000118555 0.000915281 -0.000320846 25 6 -0.000216289 0.000072814 -0.000097206 26 1 0.000002775 -0.000104189 0.000084514 27 1 -0.000008341 0.000030061 0.000028122 28 6 0.000154530 0.000030209 0.000064068 29 1 0.000004043 0.000106993 -0.000063039 30 1 0.000012081 -0.000048799 -0.000011998 31 6 0.000335307 0.000140701 0.000151353 32 1 0.000010573 0.000001045 0.000001553 33 6 -0.000534881 -0.000068087 -0.000246296 34 6 -0.000027812 -0.000034908 -0.000058477 35 1 0.000054249 0.000039418 0.000014939 36 1 -0.000030364 -0.000002371 -0.000002681 37 1 0.000043367 -0.000035927 0.000102286 38 6 -0.000050244 -0.000137980 0.000171327 39 1 0.000044271 0.000035354 0.000065375 40 7 -0.000057734 0.000366265 0.000116140 41 1 0.000022814 0.000087160 -0.000103201 42 1 0.000044165 0.000007973 0.000188671 43 1 0.000091971 -0.000192526 -0.000030383 44 1 0.000279726 -0.000067236 -0.000114062 45 1 -0.000008979 -0.000014412 -0.000007431 46 6 -0.000213507 0.000210107 -0.000239444 47 1 -0.000006026 0.000068273 0.000063804 48 1 0.000104566 0.000059287 0.000000188 49 6 0.000121961 -0.000680900 -0.000326552 50 6 -0.000198322 0.000347850 0.000578005 51 1 0.000103719 0.000198321 -0.000186741 52 1 0.000055977 -0.000102783 -0.000006456 53 1 0.000025104 0.000072802 0.000307693 54 6 0.000336125 -0.000229496 0.000323376 55 1 -0.000199364 0.000021225 -0.000552586 56 6 -0.000317922 0.000312633 -0.000110984 57 1 -0.000112206 -0.000178331 -0.000036350 58 1 0.000075634 -0.000082216 0.000113959 59 17 -0.000062191 0.000066265 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231565 RMS 0.000234470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Point Number: 186 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13273 NET REACTION COORDINATE UP TO THIS POINT = 25.96097 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.273173 0.251018 0.089575 2 6 0 -2.700881 0.248945 -0.494745 3 6 0 -2.279753 -1.103920 -0.206061 4 6 0 -2.870585 -2.181694 -0.995841 5 6 0 -4.364586 -2.236790 -0.492421 6 6 0 -5.018812 -0.878097 -0.627425 7 1 0 -2.880882 0.349186 -1.570865 8 1 0 -2.890906 -1.940705 -2.061362 9 1 0 -2.385260 -3.145418 -0.832019 10 1 0 -4.866784 -2.990286 -1.103936 11 1 0 -4.387682 -2.598811 0.539261 12 1 0 -5.115871 -0.623943 -1.690279 13 6 0 -4.875235 1.598608 -0.310902 14 1 0 -4.768140 1.796878 -1.380034 15 1 0 -5.945236 1.566035 -0.083259 16 1 0 -4.450805 2.432401 0.249058 17 6 0 -4.313569 0.104617 1.609331 18 1 0 -3.733340 0.885508 2.105968 19 1 0 -5.349984 0.208762 1.940622 20 1 0 -3.957913 -0.863836 1.967982 21 6 0 -1.433870 -1.458990 0.940816 22 1 0 -0.424779 -1.623450 0.522909 23 1 0 -1.348289 -0.679613 1.696061 24 1 0 -1.727453 -2.414777 1.380464 25 6 0 -1.827943 1.397878 0.003731 26 1 0 -2.382251 2.327190 -0.131671 27 1 0 -1.624239 1.318188 1.075403 28 6 0 -0.500852 1.492844 -0.771571 29 1 0 0.076319 0.573278 -0.637407 30 1 0 -0.731007 1.558587 -1.844084 31 6 0 1.489978 2.617656 0.281534 32 1 0 1.998933 3.560440 0.482285 33 6 0 0.326094 2.694585 -0.382807 34 6 0 -0.222897 4.026648 -0.820113 35 1 0 -1.195408 4.245637 -0.365383 36 1 0 0.450557 4.841262 -0.550406 37 1 0 -0.366285 4.055328 -1.906239 38 6 0 2.233323 1.410290 0.765310 39 1 0 1.661883 0.487264 0.620981 40 7 0 -8.265353 -1.308985 0.427690 41 1 0 -8.669387 -1.910862 -0.282593 42 1 0 -8.421905 -1.770894 1.317343 43 1 0 -8.829365 -0.465008 0.440343 44 1 0 -6.041226 -0.933849 -0.222800 45 1 0 2.392066 1.509704 1.846122 46 6 0 3.599283 1.269472 0.064448 47 1 0 3.435203 1.146063 -1.010066 48 1 0 4.147511 2.212757 0.189571 49 6 0 4.453521 0.140569 0.586334 50 6 0 4.922944 0.279092 2.008793 51 1 0 4.109697 0.103333 2.720880 52 1 0 5.733257 -0.405068 2.259272 53 1 0 5.285001 1.296121 2.189094 54 6 0 4.768355 -0.882865 -0.224455 55 1 0 4.407568 -0.856984 -1.251286 56 6 0 5.608157 -2.061865 0.111755 57 1 0 5.131187 -2.992985 -0.196942 58 1 0 5.853636 -2.130444 1.169379 59 17 0 7.186168 -2.018848 -0.779670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949952 0.0753082 0.0671988 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.6593357969 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000043 0.000062 -0.000006 Rot= 1.000000 -0.000007 -0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96663011 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13200013D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72625267D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002154 -0.000251308 -0.000048024 2 6 0.000076979 -0.000151138 -0.000148927 3 6 -0.000139584 0.000060175 -0.000102375 4 6 0.000093198 -0.000236525 -0.000104401 5 6 0.000197367 0.000012190 -0.000014723 6 6 0.000393609 -0.000179601 -0.000250688 7 1 0.000062238 -0.000008220 0.000155788 8 1 -0.000028193 0.000035445 -0.000013180 9 1 -0.000055893 0.000083450 0.000016060 10 1 0.000030698 0.000031080 0.000024104 11 1 -0.000024838 0.000041928 -0.000005527 12 1 -0.000074047 0.000021995 0.000131038 13 6 -0.000506867 -0.000300320 0.000092275 14 1 0.000118516 0.000045625 -0.000163299 15 1 0.000247056 0.000075987 -0.000032395 16 1 -0.000027210 0.000121820 0.000120678 17 6 0.000055985 -0.000059670 -0.000193198 18 1 0.000083180 0.000065742 0.000051840 19 1 -0.000015795 0.000128038 0.000011312 20 1 -0.000042483 -0.000133286 0.000061421 21 6 0.001005389 0.000998598 -0.000434570 22 1 -0.000859988 0.000021594 0.000417662 23 1 0.000064987 -0.000247542 -0.000197947 24 1 -0.000036211 -0.000716617 0.000217220 25 6 0.000125567 -0.000050653 0.000182166 26 1 0.000015146 0.000062089 -0.000069045 27 1 -0.000020906 -0.000022016 -0.000119461 28 6 -0.000238839 0.000117910 -0.000191915 29 1 0.000058788 -0.000059301 0.000069083 30 1 0.000039839 -0.000015904 0.000129276 31 6 -0.000355567 0.000024281 -0.000098741 32 1 -0.000025159 -0.000021012 -0.000017723 33 6 0.000290153 0.000078037 0.000125137 34 6 -0.000012877 -0.000142886 0.000161324 35 1 -0.000145466 0.000049738 0.000004646 36 1 0.000142420 0.000137519 0.000033719 37 1 -0.000026555 -0.000029506 -0.000142626 38 6 -0.000023957 -0.000108207 -0.000074266 39 1 0.000056247 0.000056466 0.000007539 40 7 -0.000252806 0.000503962 0.000106550 41 1 0.000085498 0.000110465 0.000029342 42 1 0.000051669 -0.000018820 0.000074887 43 1 0.000226329 -0.000339754 -0.000045584 44 1 -0.000301440 0.000107582 0.000113889 45 1 0.000050318 0.000026701 0.000031333 46 6 0.000120292 -0.000063992 0.000248549 47 1 -0.000077568 -0.000024318 -0.000122486 48 1 0.000095505 -0.000009719 -0.000017099 49 6 0.000021920 0.000456665 0.000550456 50 6 -0.000084520 -0.000152755 -0.000702639 51 1 -0.000282067 -0.000067567 0.000225075 52 1 -0.000027671 -0.000082993 0.000029878 53 1 0.000071284 0.000134345 -0.000077815 54 6 -0.000318817 0.000109539 -0.000332152 55 1 0.000092013 0.000018283 0.000192595 56 6 0.000340155 -0.000164756 0.000114231 57 1 -0.000025033 -0.000020278 -0.000048268 58 1 -0.000006531 -0.000032698 -0.000059534 59 17 -0.000277618 -0.000025884 0.000099534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005389 RMS 0.000213379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Point Number: 187 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13580 NET REACTION COORDINATE UP TO THIS POINT = 26.09677 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.272885 0.249142 0.089015 2 6 0 -2.699992 0.248121 -0.495463 3 6 0 -2.278669 -1.103814 -0.207071 4 6 0 -2.869226 -2.182566 -0.997098 5 6 0 -4.362749 -2.237757 -0.493280 6 6 0 -5.018133 -0.879617 -0.627667 7 1 0 -2.880611 0.348599 -1.570811 8 1 0 -2.889936 -1.941136 -2.062735 9 1 0 -2.383697 -3.146038 -0.833542 10 1 0 -4.864569 -2.991438 -1.104830 11 1 0 -4.385261 -2.599910 0.538239 12 1 0 -5.117475 -0.624128 -1.689324 13 6 0 -4.875751 1.597259 -0.311397 14 1 0 -4.750469 1.804713 -1.377565 15 1 0 -5.948262 1.558802 -0.101992 16 1 0 -4.463852 2.429311 0.262139 17 6 0 -4.311993 0.103326 1.608504 18 1 0 -3.712238 0.870053 2.105066 19 1 0 -5.344516 0.232692 1.942931 20 1 0 -3.978152 -0.873896 1.965307 21 6 0 -1.430466 -1.456906 0.939617 22 1 0 -0.425164 -1.623813 0.523814 23 1 0 -1.343925 -0.679419 1.695124 24 1 0 -1.722607 -2.417098 1.378873 25 6 0 -1.828539 1.398426 0.003436 26 1 0 -2.383801 2.327342 -0.133664 27 1 0 -1.626235 1.319616 1.075107 28 6 0 -0.501542 1.492893 -0.771155 29 1 0 0.075518 0.573058 -0.634989 30 1 0 -0.730754 1.557944 -1.843643 31 6 0 1.488890 2.617532 0.281865 32 1 0 1.997859 3.560405 0.482116 33 6 0 0.325802 2.694591 -0.382399 34 6 0 -0.223761 4.026433 -0.819592 35 1 0 -1.195317 4.246711 -0.363209 36 1 0 0.451202 4.841418 -0.553026 37 1 0 -0.370361 4.053304 -1.905685 38 6 0 2.234424 1.410614 0.766003 39 1 0 1.663240 0.487417 0.623222 40 7 0 -8.264209 -1.304338 0.430939 41 1 0 -8.672521 -1.894930 -0.286806 42 1 0 -8.412031 -1.781175 1.314331 43 1 0 -8.829960 -0.462080 0.462052 44 1 0 -6.041029 -0.935316 -0.221272 45 1 0 2.394183 1.510891 1.846239 46 6 0 3.600162 1.269713 0.064297 47 1 0 3.432709 1.144352 -1.010481 48 1 0 4.149960 2.212744 0.186135 49 6 0 4.452492 0.141801 0.586562 50 6 0 4.917715 0.278293 2.007528 51 1 0 4.102846 0.100045 2.719098 52 1 0 5.727833 -0.405386 2.259291 53 1 0 5.277558 1.296197 2.190510 54 6 0 4.767387 -0.881739 -0.224347 55 1 0 4.408438 -0.855632 -1.250907 56 6 0 5.608330 -2.061072 0.112210 57 1 0 5.130925 -2.992293 -0.195728 58 1 0 5.853831 -2.129447 1.169518 59 17 0 7.184883 -2.019437 -0.779197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3950748 0.0753391 0.0672248 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.8980142685 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000032 -0.000019 0.000027 Rot= 1.000000 -0.000016 -0.000005 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96663192 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12577873D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72617683D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013829 0.000304219 0.000056976 2 6 -0.000131009 0.000243316 0.000161810 3 6 0.000405137 -0.000341693 0.000141504 4 6 0.000205578 0.000342748 0.000048409 5 6 0.000049468 -0.000118128 -0.000219701 6 6 -0.000228318 -0.000294723 0.000360251 7 1 -0.000007633 0.000015259 -0.000229725 8 1 0.000020369 -0.000003217 0.000131401 9 1 0.000017227 0.000015940 0.000053689 10 1 -0.000035722 0.000003732 0.000048709 11 1 -0.000041819 -0.000003336 0.000038181 12 1 -0.000037175 -0.000005597 -0.000299390 13 6 0.000778568 0.000193411 -0.000193202 14 1 -0.000129294 -0.000057393 0.000288564 15 1 -0.000332221 -0.000040531 0.000095269 16 1 -0.000116867 -0.000310182 -0.000189648 17 6 0.000179037 -0.000048383 0.000165773 18 1 -0.000124656 -0.000080713 -0.000184201 19 1 -0.000056949 -0.000056881 0.000037756 20 1 -0.000050190 0.000053985 0.000016925 21 6 -0.001754478 -0.001672985 0.000397718 22 1 0.001311167 -0.000076159 -0.000667767 23 1 -0.000080776 0.000284801 0.000243787 24 1 0.000235113 0.001285744 -0.000364582 25 6 -0.000327780 -0.000031499 -0.000153663 26 1 0.000063923 -0.000120775 -0.000012100 27 1 0.000081291 -0.000018990 0.000034948 28 6 0.000219268 -0.000050920 0.000107727 29 1 -0.000053770 0.000155693 -0.000063740 30 1 0.000023458 -0.000043935 -0.000009773 31 6 0.000757646 -0.000150805 0.000369423 32 1 -0.000026882 0.000011747 0.000012255 33 6 -0.000509319 -0.000051944 -0.000187606 34 6 0.000080073 0.000081498 -0.000070434 35 1 -0.000050509 0.000015534 0.000062247 36 1 -0.000063418 -0.000072338 -0.000030163 37 1 0.000058169 0.000011079 0.000054547 38 6 -0.000248037 0.000464886 -0.000272339 39 1 0.000065840 -0.000093896 -0.000061851 40 7 -0.000305454 0.000331753 -0.000048697 41 1 0.000196360 0.000202638 0.000331601 42 1 -0.000006296 -0.000017722 -0.000099442 43 1 0.000234228 -0.000273398 -0.000019455 44 1 0.000285904 0.000064199 -0.000090042 45 1 0.000002615 0.000113654 0.000237721 46 6 -0.000780818 0.000387165 -0.000838467 47 1 0.000211059 0.000078695 0.000449636 48 1 -0.000139292 -0.000044026 0.000071243 49 6 -0.000060862 -0.000580829 -0.000681172 50 6 -0.000069959 0.000229559 0.001228700 51 1 0.000241169 0.000089892 -0.000309953 52 1 0.000121520 -0.000069356 0.000066042 53 1 0.000045287 -0.000195799 -0.000021051 54 6 0.000357875 -0.000209459 0.000314501 55 1 -0.000099176 0.000050093 -0.000325482 56 6 -0.000367494 0.000046308 -0.000028504 57 1 -0.000065387 0.000006192 -0.000018315 58 1 0.000016300 -0.000010597 0.000166574 59 17 0.000051742 0.000062472 -0.000103423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754478 RMS 0.000334955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Point Number: 188 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14491 NET REACTION COORDINATE UP TO THIS POINT = 26.24168 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.271683 0.247530 0.088918 2 6 0 -2.699420 0.246828 -0.495522 3 6 0 -2.277738 -1.105326 -0.206736 4 6 0 -2.868082 -2.182532 -0.997281 5 6 0 -4.362195 -2.239001 -0.495201 6 6 0 -5.018093 -0.880682 -0.627647 7 1 0 -2.880021 0.346194 -1.571512 8 1 0 -2.887898 -1.940475 -2.062427 9 1 0 -2.382445 -3.145848 -0.833799 10 1 0 -4.863254 -2.991846 -1.108439 11 1 0 -4.386208 -2.602597 0.535638 12 1 0 -5.119765 -0.625702 -1.690187 13 6 0 -4.871588 1.596045 -0.310375 14 1 0 -4.736654 1.809923 -1.373425 15 1 0 -5.947401 1.553443 -0.112457 16 1 0 -4.467501 2.424321 0.272186 17 6 0 -4.312530 0.100516 1.608467 18 1 0 -3.698172 0.855719 2.104404 19 1 0 -5.342477 0.248368 1.944326 20 1 0 -3.996664 -0.883256 1.964118 21 6 0 -1.431947 -1.460784 0.939804 22 1 0 -0.423226 -1.626226 0.519904 23 1 0 -1.344304 -0.681551 1.694939 24 1 0 -1.726248 -2.415411 1.379490 25 6 0 -1.828402 1.397591 0.001793 26 1 0 -2.384348 2.325618 -0.135406 27 1 0 -1.624521 1.319143 1.073310 28 6 0 -0.500993 1.494049 -0.772544 29 1 0 0.076882 0.574946 -0.636744 30 1 0 -0.729775 1.559089 -1.845054 31 6 0 1.488901 2.619724 0.281262 32 1 0 1.997156 3.562636 0.482206 33 6 0 0.325206 2.696470 -0.383178 34 6 0 -0.224085 4.028635 -0.820412 35 1 0 -1.196514 4.248265 -0.364612 36 1 0 0.451009 4.843322 -0.552373 37 1 0 -0.368685 4.057147 -1.906900 38 6 0 2.230931 1.413374 0.765282 39 1 0 1.659382 0.490045 0.623132 40 7 0 -8.263404 -1.298817 0.433746 41 1 0 -8.668520 -1.879657 -0.292410 42 1 0 -8.408373 -1.789704 1.309992 43 1 0 -8.830964 -0.458648 0.477831 44 1 0 -6.039169 -0.935186 -0.218584 45 1 0 2.391200 1.515476 1.846271 46 6 0 3.595670 1.270145 0.064283 47 1 0 3.432544 1.145762 -1.009831 48 1 0 4.144487 2.212746 0.189394 49 6 0 4.450840 0.140724 0.587137 50 6 0 4.920623 0.278165 2.009747 51 1 0 4.107675 0.101745 2.721898 52 1 0 5.730765 -0.405271 2.261806 53 1 0 5.282658 1.295542 2.187944 54 6 0 4.766598 -0.882891 -0.223656 55 1 0 4.406624 -0.856079 -1.250549 56 6 0 5.607030 -2.062559 0.112553 57 1 0 5.129735 -2.993311 -0.196432 58 1 0 5.852417 -2.131022 1.170336 59 17 0 7.184939 -2.018827 -0.779308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948001 0.0753563 0.0672350 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1926.8142947634 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000083 0.000026 -0.000007 Rot= 1.000000 -0.000028 0.000000 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96662607 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12640520D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72810653D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180941 -0.000215147 0.000147331 2 6 0.000224179 -0.000175892 -0.000274476 3 6 -0.000157534 0.000160504 0.000041308 4 6 -0.000050558 -0.000200131 -0.000099723 5 6 -0.000062630 0.000004826 -0.000200430 6 6 0.000234678 -0.000158716 -0.000435230 7 1 0.000032883 0.000013123 0.000115695 8 1 0.000004305 0.000009359 -0.000115610 9 1 -0.000011317 -0.000099963 -0.000004518 10 1 -0.000017238 0.000025616 0.000049658 11 1 0.000054774 -0.000084124 0.000100991 12 1 0.000028579 0.000033417 0.000318570 13 6 -0.000753042 -0.000076940 -0.000107983 14 1 -0.000053441 0.000014941 -0.000121684 15 1 0.000441802 0.000152094 0.000021963 16 1 0.000107668 0.000259209 0.000114027 17 6 0.000086004 -0.000105315 0.000126237 18 1 -0.000160049 0.000016662 0.000007407 19 1 0.000174035 -0.000092833 -0.000077571 20 1 0.000062200 0.000161422 -0.000062957 21 6 0.001439187 0.001388394 -0.000704835 22 1 -0.001132860 0.000031847 0.000621837 23 1 0.000005658 -0.000204185 -0.000208511 24 1 -0.000112080 -0.001185083 0.000429665 25 6 0.000088739 -0.000010642 0.000085635 26 1 -0.000056504 0.000130580 0.000023661 27 1 -0.000024674 0.000019510 0.000009773 28 6 -0.000006301 -0.000000831 0.000045299 29 1 0.000011289 0.000034174 -0.000028501 30 1 -0.000005294 -0.000010757 -0.000054619 31 6 -0.000777182 0.000451872 -0.000342975 32 1 0.000073034 0.000067529 0.000001179 33 6 -0.000018329 0.000111041 -0.000054029 34 6 0.000012950 0.000103900 0.000013380 35 1 0.000177928 0.000016101 -0.000099142 36 1 -0.000198696 -0.000155153 -0.000001853 37 1 -0.000004601 -0.000076027 0.000175644 38 6 0.000262311 -0.000708557 0.000690740 39 1 -0.000036376 0.000125044 0.000095886 40 7 0.000239676 0.000501702 0.000588621 41 1 -0.000205650 -0.000172557 -0.000203134 42 1 -0.000038450 0.000100346 -0.000199199 43 1 0.000112414 -0.000202038 -0.000023723 44 1 -0.000170874 -0.000074267 -0.000032771 45 1 -0.000024641 -0.000164044 -0.000321574 46 6 0.000986416 -0.000528447 0.000718918 47 1 -0.000179244 -0.000034272 -0.000363826 48 1 0.000251850 0.000162507 -0.000106405 49 6 -0.000067744 0.000069581 0.000303348 50 6 -0.000335080 0.000205370 -0.000866700 51 1 -0.000362128 0.000118028 0.000256323 52 1 0.000124063 -0.000211486 -0.000195520 53 1 0.000034404 0.000136423 0.000197596 54 6 -0.000217453 0.000200200 -0.000044462 55 1 0.000060208 -0.000091303 0.000055819 56 6 0.000123651 0.000379002 0.000039154 57 1 -0.000012350 -0.000077198 -0.000056503 58 1 -0.000010362 -0.000040596 -0.000158269 59 17 -0.000373145 -0.000047820 0.000171066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439187 RMS 0.000308943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Point Number: 189 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13337 NET REACTION COORDINATE UP TO THIS POINT = 26.37505 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.270497 0.245590 0.088522 2 6 0 -2.697965 0.245397 -0.497511 3 6 0 -2.276364 -1.106362 -0.208203 4 6 0 -2.866161 -2.184396 -0.999175 5 6 0 -4.360164 -2.240803 -0.497116 6 6 0 -5.016055 -0.882782 -0.628685 7 1 0 -2.878494 0.344878 -1.573166 8 1 0 -2.885270 -1.942877 -2.064691 9 1 0 -2.380655 -3.147853 -0.834920 10 1 0 -4.861537 -2.993718 -1.109616 11 1 0 -4.382981 -2.605054 0.533856 12 1 0 -5.117851 -0.626064 -1.690002 13 6 0 -4.872520 1.594919 -0.309895 14 1 0 -4.738181 1.809623 -1.372921 15 1 0 -5.946797 1.552526 -0.110311 16 1 0 -4.468003 2.423604 0.272758 17 6 0 -4.309716 0.098042 1.607752 18 1 0 -3.696536 0.854122 2.103606 19 1 0 -5.339486 0.244108 1.944519 20 1 0 -3.991899 -0.885202 1.962347 21 6 0 -1.430151 -1.460472 0.938560 22 1 0 -0.424246 -1.629398 0.521505 23 1 0 -1.341738 -0.682290 1.693660 24 1 0 -1.724074 -2.418387 1.379365 25 6 0 -1.828319 1.396844 0.000763 26 1 0 -2.385118 2.324616 -0.136103 27 1 0 -1.624398 1.318271 1.072255 28 6 0 -0.501407 1.494530 -0.773870 29 1 0 0.077506 0.575964 -0.639727 30 1 0 -0.730300 1.560163 -1.846403 31 6 0 1.486747 2.620106 0.282333 32 1 0 1.994703 3.563250 0.483784 33 6 0 0.323685 2.696632 -0.383104 34 6 0 -0.225247 4.028545 -0.820306 35 1 0 -1.201522 4.245156 -0.371998 36 1 0 0.445389 4.844181 -0.544538 37 1 0 -0.361749 4.059049 -1.907879 38 6 0 2.232842 1.412516 0.766534 39 1 0 1.661924 0.489533 0.623027 40 7 0 -8.260252 -1.291167 0.439121 41 1 0 -8.669815 -1.865259 -0.291082 42 1 0 -8.403608 -1.789421 1.311732 43 1 0 -8.826294 -0.450052 0.492256 44 1 0 -6.037717 -0.938098 -0.220105 45 1 0 2.391466 1.512885 1.846672 46 6 0 3.599431 1.271349 0.065423 47 1 0 3.433394 1.147792 -1.009372 48 1 0 4.149240 2.214036 0.189656 49 6 0 4.450635 0.141983 0.587126 50 6 0 4.916451 0.278418 2.009764 51 1 0 4.102537 0.098273 2.721035 52 1 0 5.728657 -0.403800 2.260280 53 1 0 5.275069 1.296289 2.192818 54 6 0 4.765084 -0.880714 -0.224324 55 1 0 4.406700 -0.853493 -1.251665 56 6 0 5.603623 -2.060676 0.111844 57 1 0 5.125872 -2.991123 -0.198176 58 1 0 5.847987 -2.130743 1.169340 59 17 0 7.181632 -2.019304 -0.778050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948023 0.0754091 0.0672796 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.0521383889 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000082 -0.000006 0.000007 Rot= 1.000000 -0.000024 -0.000007 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96664670 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12599669D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72833110D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052240 0.000175911 -0.000147194 2 6 -0.000004603 0.000057184 0.000159824 3 6 0.000029615 -0.000049881 -0.000134475 4 6 0.000127890 -0.000023887 0.000008091 5 6 0.000133784 -0.000116922 0.000103212 6 6 -0.000179571 -0.000032543 0.000091215 7 1 -0.000071736 0.000034507 -0.000055279 8 1 0.000001821 0.000018073 0.000050106 9 1 -0.000016654 0.000032005 -0.000015349 10 1 -0.000071913 -0.000046492 -0.000088748 11 1 -0.000024036 0.000038132 -0.000056557 12 1 0.000012644 0.000006802 -0.000191868 13 6 0.000514387 -0.000190467 0.000046379 14 1 -0.000109264 -0.000038964 -0.000082466 15 1 -0.000317238 -0.000030342 0.000091327 16 1 0.000064802 -0.000033685 -0.000043963 17 6 0.000035788 -0.000032714 0.000107165 18 1 -0.000092537 0.000039475 0.000016580 19 1 0.000078442 -0.000108451 -0.000065405 20 1 0.000088818 0.000032074 0.000035391 21 6 -0.000622899 -0.000925262 0.000480288 22 1 0.000607107 -0.000015467 -0.000269433 23 1 -0.000056882 0.000152678 0.000055394 24 1 0.000134698 0.000714318 -0.000277730 25 6 0.000031471 -0.000059103 -0.000048787 26 1 -0.000008327 0.000005264 0.000027016 27 1 -0.000014184 -0.000012884 -0.000014384 28 6 0.000007594 -0.000084756 -0.000078511 29 1 0.000005084 -0.000077952 0.000075577 30 1 -0.000033115 0.000047561 -0.000004701 31 6 0.000517071 -0.000531283 0.000219492 32 1 -0.000021521 -0.000008405 0.000031730 33 6 0.000207913 0.000043478 0.000099140 34 6 -0.000012048 0.000218868 -0.000167944 35 1 0.000018571 -0.000023008 0.000004304 36 1 -0.000098769 -0.000120073 -0.000076749 37 1 0.000032718 -0.000001393 0.000215927 38 6 -0.000292445 0.000807964 -0.000664541 39 1 -0.000039204 -0.000195829 -0.000063143 40 7 -0.000237894 0.000244069 0.000206767 41 1 0.000080365 0.000221714 0.000320280 42 1 -0.000026191 0.000195898 -0.000351422 43 1 0.000288466 -0.000445810 -0.000021034 44 1 0.000052513 0.000012415 -0.000029658 45 1 0.000090398 0.000082161 0.000376959 46 6 -0.000854700 0.000488495 -0.000362142 47 1 0.000110387 0.000039618 0.000217970 48 1 -0.000075948 -0.000065579 0.000030127 49 6 0.000001124 0.000144899 0.000297465 50 6 0.000084154 -0.000227022 0.000154902 51 1 -0.000003012 0.000021475 -0.000093314 52 1 -0.000097808 -0.000009917 0.000012195 53 1 0.000054550 0.000060500 -0.000016232 54 6 0.000030359 -0.000185072 -0.000259178 55 1 -0.000001500 0.000068504 0.000043646 56 6 0.000040692 -0.000376805 -0.000031345 57 1 -0.000031784 0.000040995 0.000016718 58 1 0.000012497 -0.000003871 0.000146662 59 17 -0.000027701 0.000028802 -0.000030302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925262 RMS 0.000212466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 20 Point Number: 190 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13139 NET REACTION COORDINATE UP TO THIS POINT = 26.50644 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.270187 0.244578 0.087680 2 6 0 -2.697865 0.245451 -0.497570 3 6 0 -2.275339 -1.106840 -0.209078 4 6 0 -2.864951 -2.184841 -0.999544 5 6 0 -4.359033 -2.241783 -0.497509 6 6 0 -5.015493 -0.883819 -0.629964 7 1 0 -2.878230 0.345242 -1.573581 8 1 0 -2.884154 -1.943667 -2.065176 9 1 0 -2.379289 -3.148212 -0.835565 10 1 0 -4.859518 -2.995335 -1.110644 11 1 0 -4.382327 -2.605718 0.533185 12 1 0 -5.114942 -0.628421 -1.692438 13 6 0 -4.872433 1.592564 -0.309800 14 1 0 -4.753326 1.799902 -1.376140 15 1 0 -5.944950 1.553902 -0.094214 16 1 0 -4.457711 2.423385 0.261918 17 6 0 -4.307873 0.096629 1.607013 18 1 0 -3.715425 0.868970 2.102843 19 1 0 -5.341336 0.215540 1.941868 20 1 0 -3.964617 -0.877433 1.963500 21 6 0 -1.429177 -1.461845 0.938018 22 1 0 -0.420511 -1.628089 0.519021 23 1 0 -1.341509 -0.682242 1.692623 24 1 0 -1.723307 -2.416345 1.377747 25 6 0 -1.827351 1.396351 0.000764 26 1 0 -2.383989 2.324217 -0.134407 27 1 0 -1.622878 1.316246 1.071828 28 6 0 -0.500631 1.494738 -0.774527 29 1 0 0.078651 0.575886 -0.640995 30 1 0 -0.730315 1.561841 -1.846669 31 6 0 1.487662 2.620480 0.283067 32 1 0 1.993980 3.563801 0.487759 33 6 0 0.324663 2.697251 -0.382704 34 6 0 -0.225272 4.029179 -0.820302 35 1 0 -1.207339 4.240333 -0.381191 36 1 0 0.440015 4.846308 -0.535190 37 1 0 -0.350746 4.062923 -1.908892 38 6 0 2.230209 1.414589 0.765597 39 1 0 1.659216 0.490590 0.622254 40 7 0 -8.258275 -1.286215 0.442706 41 1 0 -8.670471 -1.860802 -0.284780 42 1 0 -8.404118 -1.778816 1.317786 43 1 0 -8.819491 -0.442551 0.492175 44 1 0 -6.037391 -0.939702 -0.223211 45 1 0 2.391167 1.514976 1.847239 46 6 0 3.595319 1.273332 0.064955 47 1 0 3.432399 1.151087 -1.009423 48 1 0 4.145440 2.215107 0.191027 49 6 0 4.448857 0.142747 0.587265 50 6 0 4.912443 0.276653 2.010511 51 1 0 4.096587 0.089823 2.718068 52 1 0 5.726139 -0.403564 2.259289 53 1 0 5.265214 1.295899 2.199410 54 6 0 4.764813 -0.880509 -0.224714 55 1 0 4.407260 -0.851755 -1.252067 56 6 0 5.603621 -2.061684 0.112106 57 1 0 5.125037 -2.991364 -0.198039 58 1 0 5.846513 -2.131199 1.170262 59 17 0 7.181580 -2.019571 -0.777867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3947402 0.0754386 0.0673030 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.1813773689 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000012 0.000031 0.000026 Rot= 1.000000 -0.000010 -0.000000 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96665360 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13269421D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72621188D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330470 -0.000141558 0.000009719 2 6 0.000200052 -0.000255280 -0.000253113 3 6 0.000029891 0.000146283 0.000073262 4 6 0.000075826 -0.000123804 -0.000190565 5 6 -0.000019496 -0.000128607 -0.000231751 6 6 0.000312982 -0.000275800 -0.000374403 7 1 0.000005088 0.000016471 0.000119741 8 1 -0.000038736 0.000034529 0.000067049 9 1 0.000007265 0.000011291 0.000021687 10 1 0.000003153 0.000130532 0.000081152 11 1 -0.000007191 -0.000025102 0.000175702 12 1 -0.000018490 0.000048327 0.000216609 13 6 -0.000703517 -0.000073442 0.000021743 14 1 -0.000031555 0.000008241 -0.000033076 15 1 0.000369290 0.000119948 -0.000111743 16 1 0.000032428 0.000113331 0.000044070 17 6 0.000115159 -0.000166456 0.000047186 18 1 0.000031940 0.000014057 0.000022795 19 1 -0.000169798 0.000021473 0.000036880 20 1 -0.000066688 0.000057737 -0.000011749 21 6 0.001272070 0.001470061 -0.000991232 22 1 -0.001006059 0.000056808 0.000479114 23 1 -0.000006184 -0.000192599 -0.000159727 24 1 -0.000206253 -0.001251087 0.000511699 25 6 0.000081617 -0.000208891 -0.000033469 26 1 -0.000021322 0.000102812 -0.000010913 27 1 0.000008472 0.000021137 0.000141336 28 6 0.000201721 0.000027405 0.000124558 29 1 -0.000142308 0.000125250 -0.000038726 30 1 0.000002195 -0.000015591 -0.000079091 31 6 -0.001033688 0.000860464 -0.000241070 32 1 0.000044548 -0.000004434 -0.000095326 33 6 -0.000161743 0.000113799 -0.000059720 34 6 0.000104342 0.000104579 0.000143944 35 1 0.000315696 -0.000034968 -0.000065108 36 1 -0.000228390 -0.000219027 -0.000094417 37 1 -0.000018427 -0.000005237 0.000073784 38 6 0.000411909 -0.000964085 0.001082370 39 1 0.000149424 0.000335856 0.000104120 40 7 0.000279116 0.000276557 0.000409009 41 1 -0.000107243 -0.000147240 0.000023143 42 1 -0.000027925 -0.000055332 -0.000229333 43 1 -0.000050238 0.000144591 -0.000047376 44 1 -0.000144389 0.000084706 0.000090557 45 1 -0.000195468 -0.000140290 -0.000676314 46 6 0.000943879 -0.000597837 0.000455891 47 1 -0.000155191 -0.000112731 -0.000391812 48 1 0.000087143 0.000191106 0.000020117 49 6 -0.000309932 -0.000149451 -0.000855479 50 6 -0.000535990 0.000227679 0.000217767 51 1 0.000169921 0.000014788 0.000042182 52 1 0.000190333 -0.000122688 0.000173112 53 1 0.000072965 -0.000216004 -0.000132923 54 6 -0.000062613 0.000500940 0.000583165 55 1 -0.000004453 -0.000084953 -0.000113339 56 6 -0.000327567 0.000541450 -0.000072601 57 1 -0.000024801 -0.000118816 -0.000046108 58 1 0.000093284 -0.000040071 -0.000072922 59 17 -0.000116524 -0.000050830 0.000099941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470061 RMS 0.000332446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Point Number: 191 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14461 NET REACTION COORDINATE UP TO THIS POINT = 26.65106 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.269323 0.243866 0.087481 2 6 0 -2.697404 0.245028 -0.498425 3 6 0 -2.274617 -1.106760 -0.210391 4 6 0 -2.863649 -2.185087 -1.000447 5 6 0 -4.357558 -2.242348 -0.497613 6 6 0 -5.013698 -0.884642 -0.630896 7 1 0 -2.877818 0.346056 -1.573809 8 1 0 -2.884179 -1.943033 -2.065518 9 1 0 -2.377322 -3.147999 -0.836789 10 1 0 -4.858403 -2.995625 -1.109974 11 1 0 -4.380997 -2.604804 0.533985 12 1 0 -5.112284 -0.628429 -1.692769 13 6 0 -4.874666 1.591262 -0.310195 14 1 0 -4.768649 1.790868 -1.379521 15 1 0 -5.943745 1.557590 -0.081354 16 1 0 -4.451063 2.425464 0.250415 17 6 0 -4.309268 0.094881 1.606859 18 1 0 -3.734286 0.879672 2.105048 19 1 0 -5.347433 0.191364 1.937807 20 1 0 -3.946840 -0.871908 1.964800 21 6 0 -1.427431 -1.460142 0.935796 22 1 0 -0.420859 -1.625735 0.518851 23 1 0 -1.341019 -0.681988 1.690866 24 1 0 -1.718580 -2.419326 1.376397 25 6 0 -1.827356 1.395269 0.001402 26 1 0 -2.383693 2.323706 -0.132820 27 1 0 -1.623195 1.314629 1.072825 28 6 0 -0.501502 1.495008 -0.774760 29 1 0 0.077170 0.576165 -0.642851 30 1 0 -0.732687 1.562958 -1.846668 31 6 0 1.485068 2.620967 0.284151 32 1 0 1.992543 3.563900 0.487015 33 6 0 0.323170 2.697265 -0.383058 34 6 0 -0.224913 4.028701 -0.821057 35 1 0 -1.206228 4.240471 -0.382041 36 1 0 0.439957 4.845289 -0.536152 37 1 0 -0.350831 4.061637 -1.909593 38 6 0 2.232427 1.412721 0.766528 39 1 0 1.662567 0.489941 0.619498 40 7 0 -8.258712 -1.283312 0.445024 41 1 0 -8.673532 -1.865580 -0.274665 42 1 0 -8.412973 -1.762621 1.325487 43 1 0 -8.813706 -0.434053 0.479397 44 1 0 -6.036161 -0.939608 -0.223737 45 1 0 2.389139 1.509591 1.846552 46 6 0 3.599265 1.272862 0.066222 47 1 0 3.434802 1.150317 -1.009056 48 1 0 4.148696 2.215390 0.193282 49 6 0 4.449441 0.142226 0.587617 50 6 0 4.916160 0.276908 2.011767 51 1 0 4.104438 0.091595 2.723094 52 1 0 5.730520 -0.402442 2.262553 53 1 0 5.271658 1.295290 2.195183 54 6 0 4.763233 -0.879649 -0.224288 55 1 0 4.405164 -0.851134 -1.252124 56 6 0 5.600364 -2.060423 0.111534 57 1 0 5.122003 -2.990472 -0.198807 58 1 0 5.844978 -2.131047 1.169455 59 17 0 7.179563 -2.019065 -0.777669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948595 0.0754442 0.0673135 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.2386786799 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000048 0.000022 -0.000018 Rot= 1.000000 0.000017 -0.000007 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96664961 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13482041D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72840683D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191628 0.000057294 -0.000093474 2 6 -0.000112575 0.000226216 0.000266483 3 6 0.000135680 -0.000085281 0.000028581 4 6 -0.000017921 -0.000047363 -0.000036226 5 6 0.000029511 0.000024298 0.000171516 6 6 -0.000168820 -0.000113730 0.000158604 7 1 -0.000060050 0.000016576 -0.000187511 8 1 -0.000014551 -0.000016769 -0.000165351 9 1 0.000034715 -0.000076703 0.000004078 10 1 -0.000067838 -0.000135195 -0.000054455 11 1 0.000041487 -0.000022216 -0.000081301 12 1 -0.000080709 -0.000010485 -0.000080697 13 6 0.000148250 -0.000107783 -0.000092819 14 1 0.000064856 0.000052772 0.000045548 15 1 -0.000131940 -0.000095459 0.000024178 16 1 -0.000032570 -0.000064026 -0.000003790 17 6 -0.000017247 0.000031719 0.000330309 18 1 -0.000165349 -0.000295672 -0.000141027 19 1 0.000524202 0.000103782 -0.000149766 20 1 -0.000185600 0.000171176 -0.000041383 21 6 -0.000507866 -0.001089500 0.000491995 22 1 0.000567945 -0.000039407 -0.000291485 23 1 0.000001693 0.000198084 0.000193153 24 1 0.000150868 0.000879922 -0.000395850 25 6 0.000028928 0.000184638 0.000099623 26 1 -0.000011590 -0.000058333 0.000006069 27 1 0.000016369 -0.000016264 -0.000094064 28 6 -0.000113836 0.000048832 -0.000058546 29 1 0.000171377 -0.000093079 0.000017103 30 1 0.000028210 -0.000021562 -0.000008870 31 6 0.000945058 -0.000889390 0.000259514 32 1 -0.000010360 0.000094457 0.000054491 33 6 0.000230907 -0.000231815 0.000220029 34 6 -0.000274401 0.000096100 -0.000191411 35 1 -0.000095416 0.000061864 0.000043053 36 1 0.000109554 0.000089679 -0.000032589 37 1 0.000007951 0.000054890 0.000050892 38 6 -0.000729060 0.000872984 -0.001164894 39 1 -0.000203424 -0.000336975 -0.000044594 40 7 0.000005852 0.000779878 0.000090794 41 1 -0.000075079 -0.000125453 -0.000255330 42 1 -0.000012427 -0.000072543 0.000299541 43 1 0.000197834 -0.000335981 0.000018472 44 1 0.000192616 -0.000037477 -0.000171964 45 1 0.000238941 0.000182204 0.000787715 46 6 -0.000671718 0.000495150 -0.000106676 47 1 0.000092562 0.000121888 0.000327311 48 1 -0.000006659 -0.000093093 -0.000073975 49 6 0.000213903 0.000497293 0.001208737 50 6 -0.000024531 -0.000302067 -0.000731533 51 1 -0.000468222 0.000154098 0.000127534 52 1 0.000049521 -0.000135365 -0.000316140 53 1 0.000061711 0.000329131 0.000167932 54 6 -0.000001678 -0.000502201 -0.000786580 55 1 0.000099840 0.000023095 0.000279737 56 6 0.000395593 -0.000441372 0.000244237 57 1 0.000036488 0.000048108 -0.000029812 58 1 -0.000114835 0.000027198 -0.000181221 59 17 -0.000254523 -0.000030765 0.000046101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208737 RMS 0.000302907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Point Number: 192 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13380 NET REACTION COORDINATE UP TO THIS POINT = 26.78485 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.269586 0.241684 0.086351 2 6 0 -2.697350 0.245162 -0.497964 3 6 0 -2.272273 -1.106994 -0.210987 4 6 0 -2.860611 -2.186505 -1.001190 5 6 0 -4.354571 -2.245483 -0.497641 6 6 0 -5.012516 -0.888624 -0.631360 7 1 0 -2.878136 0.346288 -1.573717 8 1 0 -2.881685 -1.945260 -2.066683 9 1 0 -2.372906 -3.149018 -0.837232 10 1 0 -4.854773 -2.999930 -1.109636 11 1 0 -4.376386 -2.608266 0.533793 12 1 0 -5.111713 -0.633020 -1.693381 13 6 0 -4.876469 1.587965 -0.311878 14 1 0 -4.770828 1.788214 -1.381081 15 1 0 -5.945629 1.551584 -0.082938 16 1 0 -4.454343 2.422975 0.248321 17 6 0 -4.309544 0.093395 1.606107 18 1 0 -3.733313 0.876078 2.104603 19 1 0 -5.346401 0.192696 1.936478 20 1 0 -3.949934 -0.873782 1.964262 21 6 0 -1.423151 -1.459833 0.935130 22 1 0 -0.414580 -1.619935 0.517334 23 1 0 -1.340358 -0.681268 1.691326 24 1 0 -1.712040 -2.418500 1.373281 25 6 0 -1.827246 1.396095 0.001616 26 1 0 -2.383862 2.324532 -0.133029 27 1 0 -1.623439 1.315570 1.073095 28 6 0 -0.500370 1.495259 -0.773600 29 1 0 0.078723 0.576321 -0.640618 30 1 0 -0.730550 1.562617 -1.845911 31 6 0 1.487337 2.621690 0.283879 32 1 0 1.994855 3.564990 0.486179 33 6 0 0.324713 2.698005 -0.382400 34 6 0 -0.225520 4.029846 -0.820056 35 1 0 -1.200882 4.245444 -0.370047 36 1 0 0.445088 4.845511 -0.545531 37 1 0 -0.363052 4.060925 -1.907005 38 6 0 2.229987 1.415389 0.767531 39 1 0 1.659202 0.491738 0.623495 40 7 0 -8.259021 -1.275583 0.447658 41 1 0 -8.679675 -1.856033 -0.270809 42 1 0 -8.413725 -1.754248 1.328728 43 1 0 -8.809135 -0.423653 0.484323 44 1 0 -6.034795 -0.943944 -0.225357 45 1 0 2.390006 1.515729 1.848900 46 6 0 3.596133 1.274569 0.067302 47 1 0 3.432605 1.152943 -1.007470 48 1 0 4.146360 2.216271 0.194148 49 6 0 4.447357 0.143288 0.587588 50 6 0 4.911140 0.274849 2.010513 51 1 0 4.098125 0.086025 2.720665 52 1 0 5.727696 -0.403631 2.256791 53 1 0 5.263430 1.294125 2.198905 54 6 0 4.763187 -0.878805 -0.225510 55 1 0 4.406958 -0.849292 -1.253220 56 6 0 5.600421 -2.060290 0.110520 57 1 0 5.122147 -2.989791 -0.200812 58 1 0 5.842671 -2.131397 1.168414 59 17 0 7.178588 -2.020062 -0.777381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3947816 0.0754730 0.0673321 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.2698296921 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000003 0.000077 0.000016 Rot= 1.000000 -0.000008 -0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96667136 A.U. after 12 cycles NFock= 12 Conv=0.10D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13341465D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72500711D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083394 -0.000019273 0.000168289 2 6 0.000088270 -0.000223763 -0.000120641 3 6 0.000142461 -0.000016853 0.000037685 4 6 0.000097878 0.000089636 0.000125774 5 6 0.000122069 -0.000090348 -0.000028221 6 6 0.000192513 0.000047629 -0.000027581 7 1 0.000065796 -0.000026879 0.000039505 8 1 -0.000003704 0.000031337 0.000017080 9 1 -0.000050915 0.000111357 -0.000020996 10 1 0.000028152 0.000015600 0.000033416 11 1 -0.000032875 0.000035854 -0.000009901 12 1 0.000011087 -0.000027260 -0.000076608 13 6 -0.000109935 -0.000169073 -0.000104904 14 1 0.000063866 -0.000032601 -0.000000515 15 1 -0.000027909 0.000043260 -0.000022425 16 1 -0.000010280 -0.000002940 0.000118484 17 6 0.000178678 -0.000067324 -0.000225914 18 1 0.000122577 0.000092996 -0.000041160 19 1 -0.000217922 0.000118195 0.000094939 20 1 -0.000041604 -0.000164221 0.000014521 21 6 0.000042622 0.000518288 -0.000422621 22 1 -0.000241014 -0.000000929 0.000067420 23 1 0.000020200 -0.000203452 -0.000130006 24 1 -0.000012289 -0.000273972 0.000140224 25 6 -0.000041542 0.000052789 0.000065970 26 1 0.000073225 -0.000144280 -0.000012451 27 1 -0.000011250 0.000012955 -0.000057576 28 6 -0.000017799 0.000041919 -0.000017048 29 1 -0.000055312 0.000125282 -0.000023049 30 1 0.000047778 -0.000039874 0.000094634 31 6 -0.000602739 0.000574048 -0.000220237 32 1 -0.000023297 -0.000064364 -0.000015735 33 6 -0.000161200 0.000096081 -0.000136069 34 6 0.000281678 -0.000169170 0.000136858 35 1 -0.000158348 0.000078417 0.000034173 36 1 0.000014453 0.000046391 0.000055284 37 1 -0.000043114 -0.000116844 -0.000060417 38 6 0.000487706 -0.000431950 0.000650475 39 1 0.000087255 0.000167981 0.000072935 40 7 -0.000050382 0.000150010 0.000085542 41 1 0.000091198 0.000168366 0.000010213 42 1 0.000075675 0.000008012 0.000107392 43 1 0.000008330 -0.000079329 -0.000056592 44 1 -0.000090070 -0.000079374 0.000090007 45 1 -0.000142739 -0.000109585 -0.000431170 46 6 0.000073846 -0.000225720 -0.000063862 47 1 -0.000093125 0.000020734 -0.000165355 48 1 0.000057227 0.000117487 0.000037547 49 6 -0.000130224 -0.000479539 -0.000593959 50 6 0.000164984 0.000091633 0.000471427 51 1 0.000040144 0.000008379 -0.000087990 52 1 -0.000093541 -0.000009117 0.000125344 53 1 0.000053530 -0.000048189 0.000041229 54 6 -0.000174300 0.000487082 0.000331135 55 1 -0.000069196 0.000035415 -0.000154663 56 6 -0.000247924 -0.000044295 0.000033180 57 1 -0.000158337 -0.000053922 -0.000004853 58 1 0.000067366 -0.000029142 0.000155632 59 17 0.000228929 0.000056450 -0.000123796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650475 RMS 0.000169918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Point Number: 193 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13049 NET REACTION COORDINATE UP TO THIS POINT = 26.91534 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.268937 0.240353 0.086094 2 6 0 -2.696404 0.243961 -0.498810 3 6 0 -2.270952 -1.106684 -0.211473 4 6 0 -2.858581 -2.185721 -1.001322 5 6 0 -4.352029 -2.246614 -0.497968 6 6 0 -5.011233 -0.890125 -0.631369 7 1 0 -2.876700 0.345004 -1.574305 8 1 0 -2.880075 -1.943398 -2.066460 9 1 0 -2.369978 -3.147650 -0.838897 10 1 0 -4.850850 -3.001237 -1.110866 11 1 0 -4.374181 -2.609979 0.533068 12 1 0 -5.111095 -0.635896 -1.693825 13 6 0 -4.876008 1.586047 -0.313349 14 1 0 -4.753659 1.793598 -1.379544 15 1 0 -5.948861 1.543650 -0.103008 16 1 0 -4.466501 2.418757 0.260295 17 6 0 -4.308502 0.092334 1.605285 18 1 0 -3.713022 0.861444 2.102778 19 1 0 -5.342475 0.215986 1.938277 20 1 0 -3.970845 -0.883704 1.961556 21 6 0 -1.421463 -1.458693 0.932993 22 1 0 -0.413961 -1.617225 0.514333 23 1 0 -1.337770 -0.681681 1.689172 24 1 0 -1.706709 -2.419668 1.372480 25 6 0 -1.828184 1.395815 0.001323 26 1 0 -2.385794 2.323521 -0.133755 27 1 0 -1.624889 1.315812 1.072744 28 6 0 -0.501501 1.495712 -0.773567 29 1 0 0.077271 0.577097 -0.639727 30 1 0 -0.731285 1.562507 -1.845769 31 6 0 1.484858 2.622957 0.283927 32 1 0 1.992849 3.565894 0.485125 33 6 0 0.323065 2.698658 -0.383102 34 6 0 -0.225900 4.029844 -0.819113 35 1 0 -1.196062 4.250513 -0.359460 36 1 0 0.449701 4.843977 -0.553678 37 1 0 -0.375213 4.057050 -1.904647 38 6 0 2.231044 1.415752 0.769319 39 1 0 1.659078 0.493095 0.627975 40 7 0 -8.257997 -1.270525 0.450764 41 1 0 -8.682201 -1.839398 -0.274384 42 1 0 -8.406877 -1.761107 1.325956 43 1 0 -8.807667 -0.418743 0.502450 44 1 0 -6.033358 -0.947996 -0.223514 45 1 0 2.390230 1.516676 1.848696 46 6 0 3.595392 1.272955 0.066176 47 1 0 3.428406 1.150506 -1.008378 48 1 0 4.146077 2.215202 0.191121 49 6 0 4.446267 0.141795 0.587231 50 6 0 4.909891 0.275188 2.012059 51 1 0 4.094908 0.085771 2.719267 52 1 0 5.725020 -0.402962 2.261380 53 1 0 5.260820 1.294338 2.201507 54 6 0 4.760880 -0.879698 -0.225179 55 1 0 4.403297 -0.850674 -1.253121 56 6 0 5.598390 -2.061067 0.111101 57 1 0 5.120088 -2.990986 -0.199423 58 1 0 5.842390 -2.131557 1.169436 59 17 0 7.178386 -2.019290 -0.777538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3948511 0.0755008 0.0673581 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.4782821335 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000023 -0.000020 0.000032 Rot= 1.000000 -0.000011 -0.000001 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96667667 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12817697D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72904434D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021760 -0.000206358 -0.000193747 2 6 -0.000070531 0.000477158 0.000129014 3 6 0.000073063 -0.000275962 0.000036030 4 6 0.000012214 -0.000160860 -0.000257812 5 6 0.000040327 -0.000038873 -0.000200362 6 6 -0.000162634 -0.000490787 0.000065515 7 1 -0.000055139 -0.000005675 -0.000122212 8 1 -0.000038372 -0.000008653 -0.000078521 9 1 0.000039258 -0.000099337 0.000050406 10 1 -0.000048124 0.000030987 0.000067959 11 1 0.000025333 -0.000027907 0.000070693 12 1 -0.000087032 0.000108042 0.000095972 13 6 0.000064675 0.000184370 -0.000065580 14 1 0.000016288 0.000043925 0.000139706 15 1 0.000081462 -0.000009460 0.000086421 16 1 -0.000052258 -0.000074765 -0.000164506 17 6 -0.000073164 -0.000033448 0.000118051 18 1 -0.000057044 0.000000216 -0.000045737 19 1 0.000129611 -0.000016971 0.000018607 20 1 0.000027423 0.000030801 -0.000006276 21 6 -0.000142658 -0.000999617 0.000439030 22 1 0.000310994 -0.000060218 -0.000183823 23 1 -0.000013276 0.000365400 0.000352583 24 1 0.000078463 0.000655603 -0.000375154 25 6 -0.000131039 0.000192059 -0.000103170 26 1 0.000004839 -0.000064096 -0.000022245 27 1 0.000060257 -0.000012723 0.000030223 28 6 -0.000081639 0.000103401 0.000034974 29 1 0.000159595 -0.000006794 -0.000030582 30 1 -0.000002149 -0.000056462 -0.000041925 31 6 0.000917956 -0.000795186 0.000390403 32 1 0.000008490 0.000141752 0.000044322 33 6 0.000102783 -0.000485413 0.000251090 34 6 -0.000589021 0.000258599 -0.000116557 35 1 -0.000032556 0.000025953 -0.000090304 36 1 0.000154579 0.000181032 0.000010793 37 1 0.000006796 0.000052529 -0.000039407 38 6 -0.000877483 0.000662464 -0.001000050 39 1 -0.000084955 -0.000238945 -0.000115323 40 7 0.000021123 0.000808608 0.000011789 41 1 -0.000024572 -0.000123972 -0.000025785 42 1 -0.000061902 -0.000180246 0.000167802 43 1 0.000200264 -0.000278328 -0.000008307 44 1 0.000211308 0.000171895 -0.000159425 45 1 0.000245417 0.000204446 0.000727357 46 6 -0.000141404 0.000301431 0.000093624 47 1 0.000088852 -0.000019628 0.000112923 48 1 0.000002337 -0.000179464 -0.000060644 49 6 -0.000013889 0.000785784 0.000715657 50 6 -0.000581818 -0.000123596 -0.000528561 51 1 -0.000081474 0.000023485 0.000141176 52 1 0.000244687 -0.000259280 0.000012637 53 1 0.000104872 0.000147283 -0.000091514 54 6 0.000182592 -0.000604467 -0.000507702 55 1 0.000113247 -0.000008288 0.000262030 56 6 0.000315163 -0.000000521 0.000234547 57 1 0.000046397 0.000007662 -0.000065163 58 1 -0.000126927 0.000030373 -0.000361838 59 17 -0.000437844 -0.000048960 0.000150898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000050 RMS 0.000271974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Point Number: 194 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14498 NET REACTION COORDINATE UP TO THIS POINT = 27.06033 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.267881 0.238067 0.084847 2 6 0 -2.695806 0.243223 -0.499886 3 6 0 -2.269842 -1.108362 -0.212365 4 6 0 -2.857052 -2.188097 -1.003533 5 6 0 -4.351145 -2.248760 -0.501198 6 6 0 -5.010800 -0.892209 -0.632527 7 1 0 -2.876545 0.343370 -1.575629 8 1 0 -2.877329 -1.946192 -2.068805 9 1 0 -2.368847 -3.150264 -0.839784 10 1 0 -4.850497 -3.002736 -1.113961 11 1 0 -4.372989 -2.613064 0.529738 12 1 0 -5.112849 -0.635496 -1.693863 13 6 0 -4.874801 1.585242 -0.312127 14 1 0 -4.748275 1.797975 -1.376509 15 1 0 -5.948011 1.540036 -0.105291 16 1 0 -4.468707 2.416011 0.265665 17 6 0 -4.306962 0.089745 1.604347 18 1 0 -3.701960 0.851929 2.101041 19 1 0 -5.338627 0.225081 1.939735 20 1 0 -3.979794 -0.890454 1.959334 21 6 0 -1.421839 -1.460416 0.934480 22 1 0 -0.413617 -1.621326 0.516488 23 1 0 -1.338932 -0.682361 1.691491 24 1 0 -1.711152 -2.419327 1.371553 25 6 0 -1.827965 1.396064 -0.000628 26 1 0 -2.386199 2.323160 -0.136372 27 1 0 -1.624107 1.316824 1.071004 28 6 0 -0.500545 1.496815 -0.774443 29 1 0 0.080077 0.579052 -0.641504 30 1 0 -0.729456 1.563755 -1.846866 31 6 0 1.485772 2.624323 0.283936 32 1 0 1.992433 3.567977 0.486677 33 6 0 0.322863 2.699957 -0.382176 34 6 0 -0.229610 4.032171 -0.818976 35 1 0 -1.202087 4.249893 -0.363381 36 1 0 0.444302 4.847768 -0.550311 37 1 0 -0.374159 4.061364 -1.905460 38 6 0 2.229376 1.418121 0.767978 39 1 0 1.658189 0.494642 0.625680 40 7 0 -8.254293 -1.264647 0.456024 41 1 0 -8.679284 -1.824083 -0.276853 42 1 0 -8.398189 -1.770053 1.324134 43 1 0 -8.806656 -0.415845 0.523024 44 1 0 -6.031731 -0.948158 -0.223030 45 1 0 2.389582 1.520294 1.848736 46 6 0 3.595464 1.275516 0.067417 47 1 0 3.430792 1.152800 -1.007655 48 1 0 4.146585 2.216750 0.193674 49 6 0 4.445339 0.143598 0.588140 50 6 0 4.908166 0.273912 2.012188 51 1 0 4.095067 0.084773 2.721578 52 1 0 5.724028 -0.404450 2.260755 53 1 0 5.260419 1.292895 2.200543 54 6 0 4.761772 -0.877683 -0.225366 55 1 0 4.406643 -0.847196 -1.253468 56 6 0 5.597617 -2.059756 0.110882 57 1 0 5.118298 -2.988806 -0.200666 58 1 0 5.839417 -2.131567 1.168711 59 17 0 7.175754 -2.021441 -0.776617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3944837 0.0755396 0.0673813 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.4409729383 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000095 0.000062 0.000014 Rot= 1.000000 -0.000036 -0.000008 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96668710 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12660593D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72695215D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044273 0.000151543 0.000195076 2 6 0.000197965 -0.000295813 -0.000108653 3 6 0.000000331 0.000151668 0.000044808 4 6 0.000093077 0.000204708 0.000204227 5 6 0.000123328 0.000091310 0.000120436 6 6 0.000222424 -0.000015450 0.000061003 7 1 0.000015514 0.000022772 0.000004154 8 1 0.000009637 0.000034650 -0.000040531 9 1 -0.000007800 0.000044061 -0.000008251 10 1 -0.000061821 -0.000089722 -0.000098935 11 1 -0.000009423 0.000015367 -0.000045612 12 1 -0.000030828 -0.000017647 -0.000158755 13 6 0.000048463 -0.000344677 -0.000134854 14 1 -0.000063833 -0.000046519 -0.000093949 15 1 -0.000067142 0.000060733 0.000019106 16 1 0.000138974 0.000135472 0.000139800 17 6 0.000011249 -0.000125275 0.000053187 18 1 -0.000083029 -0.000010787 -0.000021386 19 1 0.000076659 -0.000070173 -0.000041255 20 1 0.000063886 0.000110777 -0.000007143 21 6 0.000018100 0.000406989 -0.000339866 22 1 -0.000107336 0.000038351 0.000101606 23 1 -0.000040858 -0.000261612 -0.000300944 24 1 -0.000006467 -0.000320206 0.000258545 25 6 0.000061975 -0.000155967 0.000138971 26 1 -0.000013646 -0.000011491 -0.000024484 27 1 -0.000061769 -0.000008478 -0.000101042 28 6 -0.000020092 -0.000008587 -0.000060332 29 1 -0.000084134 -0.000041534 0.000062423 30 1 0.000011580 0.000022088 -0.000019894 31 6 -0.000542374 0.000469353 -0.000283167 32 1 -0.000013538 -0.000061849 -0.000019945 33 6 -0.000228855 0.000570429 -0.000239007 34 6 0.000634544 -0.000251819 0.000112203 35 1 -0.000031653 0.000006800 0.000056593 36 1 -0.000248940 -0.000181000 -0.000011199 37 1 0.000040612 -0.000138500 0.000194366 38 6 0.000385150 -0.000180246 0.000387027 39 1 0.000045293 0.000072560 0.000051184 40 7 -0.000142040 0.000123273 -0.000068765 41 1 0.000160600 0.000211183 0.000364245 42 1 -0.000038926 0.000072645 -0.000164817 43 1 0.000133267 -0.000195179 0.000014739 44 1 -0.000115881 -0.000063506 -0.000015508 45 1 -0.000067845 -0.000137523 -0.000179419 46 6 -0.000253991 -0.000178713 -0.000297147 47 1 0.000043903 0.000118994 0.000203780 48 1 0.000060361 0.000127257 -0.000018492 49 6 0.000038429 -0.000457385 -0.000170770 50 6 0.000085805 0.000086389 0.000122738 51 1 -0.000225951 0.000066041 0.000006791 52 1 -0.000001064 -0.000082885 -0.000112320 53 1 0.000091501 0.000128033 0.000148022 54 6 -0.000218314 0.000401571 0.000210329 55 1 -0.000049519 0.000020979 -0.000135743 56 6 -0.000286016 -0.000300787 -0.000043655 57 1 -0.000128819 0.000005389 0.000013561 58 1 0.000080994 0.000013319 0.000237500 59 17 0.000314013 0.000068625 -0.000160584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634544 RMS 0.000171172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Point Number: 195 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13255 NET REACTION COORDINATE UP TO THIS POINT = 27.19288 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.266769 0.236379 0.084820 2 6 0 -2.693668 0.241772 -0.501389 3 6 0 -2.268675 -1.108814 -0.213353 4 6 0 -2.855634 -2.187799 -1.004089 5 6 0 -4.349521 -2.250017 -0.501907 6 6 0 -5.009200 -0.893834 -0.632997 7 1 0 -2.874861 0.342353 -1.576930 8 1 0 -2.875923 -1.945612 -2.069593 9 1 0 -2.367089 -3.149834 -0.841109 10 1 0 -4.848055 -3.004184 -1.115916 11 1 0 -4.371574 -2.615221 0.528447 12 1 0 -5.111888 -0.637810 -1.695000 13 6 0 -4.873027 1.582651 -0.312995 14 1 0 -4.749637 1.793375 -1.378182 15 1 0 -5.946016 1.540011 -0.103417 16 1 0 -4.464436 2.413718 0.263888 17 6 0 -4.304794 0.087336 1.604142 18 1 0 -3.706313 0.854479 2.100901 19 1 0 -5.337400 0.213587 1.939591 20 1 0 -3.969025 -0.890088 1.958499 21 6 0 -1.420817 -1.461990 0.932174 22 1 0 -0.413352 -1.624883 0.514362 23 1 0 -1.335587 -0.684344 1.687895 24 1 0 -1.709654 -2.420892 1.372127 25 6 0 -1.827230 1.394666 -0.001325 26 1 0 -2.386663 2.321212 -0.135610 27 1 0 -1.622601 1.314057 1.069617 28 6 0 -0.501294 1.497905 -0.776760 29 1 0 0.079600 0.580089 -0.644507 30 1 0 -0.730840 1.566067 -1.849027 31 6 0 1.482801 2.625566 0.284261 32 1 0 1.988968 3.568991 0.488513 33 6 0 0.321078 2.701376 -0.383153 34 6 0 -0.228435 4.032306 -0.818467 35 1 0 -1.208076 4.244605 -0.374768 36 1 0 0.437719 4.848671 -0.536020 37 1 0 -0.359155 4.065846 -1.906181 38 6 0 2.228382 1.418792 0.768398 39 1 0 1.657179 0.495584 0.625512 40 7 0 -8.249861 -1.256701 0.461671 41 1 0 -8.677055 -1.807243 -0.276151 42 1 0 -8.392577 -1.770196 1.325286 43 1 0 -8.799814 -0.407223 0.538617 44 1 0 -6.030598 -0.951268 -0.224063 45 1 0 2.387725 1.519007 1.848717 46 6 0 3.593678 1.276253 0.067390 47 1 0 3.430165 1.156317 -1.007199 48 1 0 4.145250 2.217588 0.195092 49 6 0 4.443160 0.143325 0.588373 50 6 0 4.903893 0.273327 2.013714 51 1 0 4.089122 0.079526 2.720328 52 1 0 5.721431 -0.403461 2.260529 53 1 0 5.252057 1.293133 2.206309 54 6 0 4.758754 -0.877799 -0.225093 55 1 0 4.404208 -0.846381 -1.253711 56 6 0 5.594257 -2.061269 0.110952 57 1 0 5.114363 -2.989570 -0.201642 58 1 0 5.836180 -2.133399 1.169436 59 17 0 7.175470 -2.020491 -0.776161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3944653 0.0755939 0.0674281 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.7321580525 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000053 -0.000046 0.000017 Rot= 1.000000 -0.000032 -0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96669950 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13174685D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72973481D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053842 -0.000240348 -0.000155684 2 6 -0.000133984 0.000171965 0.000070227 3 6 0.000119740 -0.000180955 -0.000095996 4 6 -0.000063204 -0.000256553 -0.000377935 5 6 0.000096685 -0.000189159 -0.000283560 6 6 -0.000144539 -0.000157294 -0.000207456 7 1 -0.000045319 -0.000001562 0.000007719 8 1 -0.000043371 -0.000019661 0.000131770 9 1 0.000030627 -0.000008335 0.000015363 10 1 0.000025393 0.000125556 0.000094945 11 1 0.000011588 -0.000007192 0.000116698 12 1 0.000085439 0.000022141 0.000200438 13 6 -0.000108341 0.000321880 0.000275024 14 1 0.000048501 0.000014177 -0.000010094 15 1 0.000039497 -0.000049946 0.000038564 16 1 -0.000053720 -0.000097490 -0.000256403 17 6 0.000106011 -0.000112797 -0.000046940 18 1 -0.000012467 0.000005084 0.000006738 19 1 -0.000048816 -0.000023020 -0.000043092 20 1 0.000016671 0.000082516 0.000042937 21 6 0.000093104 -0.000429829 0.000265768 22 1 0.000142606 0.000020557 -0.000109550 23 1 0.000009787 0.000239710 0.000211157 24 1 -0.000031347 0.000240094 -0.000171281 25 6 -0.000087704 0.000061523 -0.000193778 26 1 -0.000013294 0.000007711 0.000028429 27 1 0.000045563 0.000003214 0.000142678 28 6 0.000118347 -0.000034577 0.000012589 29 1 0.000009678 0.000082229 -0.000053053 30 1 -0.000033055 -0.000022794 0.000037056 31 6 0.000457742 -0.000267582 0.000324365 32 1 0.000003636 0.000045264 0.000004673 33 6 0.000243474 -0.000553971 0.000239645 34 6 -0.000653934 0.000437692 -0.000111110 35 1 0.000143821 -0.000041673 -0.000083732 36 1 0.000122762 0.000113808 -0.000039121 37 1 -0.000022108 0.000078596 -0.000098924 38 6 -0.000454326 0.000131686 -0.000353997 39 1 -0.000040852 -0.000059033 -0.000017400 40 7 0.000038961 0.000325332 0.000208892 41 1 -0.000008946 0.000006553 0.000233100 42 1 -0.000063559 0.000040894 -0.000288206 43 1 0.000124889 -0.000178840 -0.000013105 44 1 0.000050519 0.000146234 0.000037874 45 1 0.000052077 0.000086826 0.000213314 46 6 0.000358176 0.000207741 0.000469424 47 1 -0.000115583 -0.000130881 -0.000359639 48 1 -0.000012692 -0.000138436 -0.000003382 49 6 -0.000215256 0.000324311 0.000061567 50 6 -0.000217394 -0.000035515 -0.000149792 51 1 0.000017936 0.000015197 0.000011748 52 1 0.000035327 -0.000088411 0.000092886 53 1 0.000068615 -0.000027482 -0.000047559 54 6 0.000204046 -0.000227292 -0.000062154 55 1 0.000013520 -0.000024080 0.000085817 56 6 0.000144541 0.000395186 0.000005441 57 1 0.000079258 -0.000066357 -0.000081837 58 1 -0.000021494 -0.000002711 -0.000239807 59 17 -0.000567078 -0.000079903 0.000267741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653934 RMS 0.000176483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Point Number: 196 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13957 NET REACTION COORDINATE UP TO THIS POINT = 27.33245 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.265642 0.235051 0.083539 2 6 0 -2.693754 0.241509 -0.501391 3 6 0 -2.266947 -1.110049 -0.215006 4 6 0 -2.853593 -2.189827 -1.006254 5 6 0 -4.347056 -2.251942 -0.503082 6 6 0 -5.007371 -0.895514 -0.634910 7 1 0 -2.874967 0.342590 -1.576972 8 1 0 -2.874716 -1.946703 -2.070984 9 1 0 -2.364422 -3.151540 -0.843639 10 1 0 -4.846190 -3.006088 -1.115710 11 1 0 -4.368654 -2.615665 0.528122 12 1 0 -5.106969 -0.638887 -1.696420 13 6 0 -4.874681 1.581583 -0.312038 14 1 0 -4.764709 1.786028 -1.380190 15 1 0 -5.944605 1.541357 -0.087032 16 1 0 -4.456914 2.414933 0.252957 17 6 0 -4.303654 0.085527 1.602929 18 1 0 -3.723968 0.866406 2.100847 19 1 0 -5.340358 0.188428 1.934955 20 1 0 -3.946767 -0.883454 1.960276 21 6 0 -1.418716 -1.462124 0.931388 22 1 0 -0.410707 -1.623448 0.512840 23 1 0 -1.335095 -0.684070 1.687738 24 1 0 -1.707813 -2.421009 1.369114 25 6 0 -1.826901 1.394231 -0.000715 26 1 0 -2.386191 2.320854 -0.133372 27 1 0 -1.621925 1.312790 1.070508 28 6 0 -0.500675 1.498399 -0.776361 29 1 0 0.081017 0.581052 -0.647396 30 1 0 -0.731962 1.568547 -1.847982 31 6 0 1.483542 2.626048 0.286177 32 1 0 1.988849 3.569832 0.491713 33 6 0 0.321851 2.701516 -0.381965 34 6 0 -0.230741 4.033733 -0.820385 35 1 0 -1.215034 4.241013 -0.386028 36 1 0 0.430714 4.852084 -0.530478 37 1 0 -0.350574 4.069195 -1.909489 38 6 0 2.227494 1.419340 0.768596 39 1 0 1.656737 0.495946 0.624165 40 7 0 -8.248073 -1.251304 0.466028 41 1 0 -8.678722 -1.803250 -0.268836 42 1 0 -8.395084 -1.759458 1.331381 43 1 0 -8.793246 -0.398638 0.538128 44 1 0 -6.028715 -0.951804 -0.225922 45 1 0 2.386427 1.518628 1.849561 46 6 0 3.593730 1.277577 0.068276 47 1 0 3.428682 1.156330 -1.007509 48 1 0 4.145851 2.218180 0.196035 49 6 0 4.442016 0.144164 0.588597 50 6 0 4.902111 0.272746 2.014071 51 1 0 4.088110 0.077781 2.720580 52 1 0 5.719975 -0.402763 2.262112 53 1 0 5.248964 1.292549 2.207437 54 6 0 4.758602 -0.876101 -0.225888 55 1 0 4.403926 -0.843416 -1.254297 56 6 0 5.592980 -2.059515 0.109584 57 1 0 5.113151 -2.987645 -0.204457 58 1 0 5.833101 -2.133062 1.167639 59 17 0 7.172773 -2.021846 -0.775169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3943376 0.0756305 0.0674556 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1927.8098999715 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000021 0.000098 -0.000036 Rot= 1.000000 -0.000001 -0.000007 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96670304 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13350081D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72736585D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107191 0.000052160 0.000175361 2 6 0.000045520 -0.000185276 -0.000162706 3 6 -0.000005895 0.000168813 0.000057203 4 6 0.000136114 0.000251360 0.000233410 5 6 -0.000008955 0.000299440 0.000211185 6 6 0.000221500 -0.000144601 0.000293674 7 1 0.000068941 0.000040034 -0.000019765 8 1 -0.000015794 -0.000004887 -0.000217297 9 1 0.000044215 -0.000028706 0.000006309 10 1 -0.000066326 -0.000141560 -0.000102219 11 1 0.000006696 0.000019383 -0.000072138 12 1 -0.000162929 0.000000100 -0.000169006 13 6 -0.000130629 -0.000578553 -0.000382231 14 1 -0.000054713 -0.000028035 0.000113095 15 1 0.000018688 0.000023319 -0.000091224 16 1 0.000137296 0.000243771 0.000260250 17 6 -0.000178402 -0.000133268 0.000177521 18 1 -0.000000025 -0.000064568 -0.000071191 19 1 0.000209765 0.000036195 -0.000014811 20 1 -0.000123876 0.000102676 -0.000085341 21 6 0.000193521 0.000161577 -0.000421897 22 1 -0.000130183 0.000025491 0.000112545 23 1 -0.000004586 -0.000096299 -0.000107406 24 1 0.000002555 -0.000236641 0.000183028 25 6 0.000274150 -0.000255460 0.000183602 26 1 -0.000033631 0.000074498 -0.000066469 27 1 -0.000037535 -0.000017095 -0.000083268 28 6 -0.000111760 0.000200254 -0.000080536 29 1 -0.000004894 -0.000190238 0.000093119 30 1 0.000031920 -0.000008530 -0.000083514 31 6 -0.000512508 0.000482381 -0.000224169 32 1 -0.000010830 -0.000070317 -0.000035466 33 6 -0.000493915 0.000812022 -0.000241391 34 6 0.000798902 -0.000575324 0.000279842 35 1 -0.000019038 -0.000012846 0.000106863 36 1 -0.000154458 -0.000142180 -0.000057972 37 1 -0.000012391 -0.000075730 0.000053161 38 6 0.000248696 -0.000214740 0.000256668 39 1 0.000002243 0.000061993 0.000007878 40 7 0.000077942 0.000303813 -0.000282669 41 1 0.000079074 0.000053194 0.000181789 42 1 -0.000061615 -0.000199302 0.000232845 43 1 0.000002130 0.000051043 0.000012451 44 1 0.000001191 -0.000002269 -0.000148922 45 1 0.000020028 -0.000030568 -0.000051674 46 6 -0.000312607 -0.000216055 -0.000531033 47 1 0.000175352 0.000148703 0.000575351 48 1 -0.000023906 0.000059907 -0.000038227 49 6 0.000113957 -0.000116310 -0.000043854 50 6 -0.000168418 0.000084290 -0.000101505 51 1 -0.000286120 -0.000007412 0.000126408 52 1 0.000210658 -0.000259044 -0.000054879 53 1 0.000138716 0.000164140 0.000014396 54 6 -0.000206523 0.000311110 0.000037818 55 1 0.000053915 -0.000036018 -0.000021005 56 6 -0.000344523 -0.000345884 -0.000120115 57 1 -0.000083737 0.000086561 0.000083154 58 1 0.000067172 -0.000003680 0.000275085 59 17 0.000272672 0.000103167 -0.000160112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812022 RMS 0.000201117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Point Number: 197 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14164 NET REACTION COORDINATE UP TO THIS POINT = 27.47409 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.264413 0.232015 0.083880 2 6 0 -2.692780 0.241148 -0.503110 3 6 0 -2.264848 -1.109580 -0.216602 4 6 0 -2.851040 -2.189532 -1.007027 5 6 0 -4.344469 -2.253318 -0.503561 6 6 0 -5.005591 -0.898133 -0.634664 7 1 0 -2.874087 0.342852 -1.578448 8 1 0 -2.872889 -1.947591 -2.072565 9 1 0 -2.360908 -3.150932 -0.843928 10 1 0 -4.842775 -3.008264 -1.116622 11 1 0 -4.365272 -2.617945 0.527206 12 1 0 -5.107531 -0.641702 -1.696303 13 6 0 -4.874918 1.577240 -0.312020 14 1 0 -4.763718 1.782847 -1.379589 15 1 0 -5.945145 1.535237 -0.089477 16 1 0 -4.459824 2.411506 0.254990 17 6 0 -4.303195 0.081200 1.602824 18 1 0 -3.720585 0.859323 2.101154 19 1 0 -5.339087 0.187835 1.934816 20 1 0 -3.950326 -0.889176 1.958738 21 6 0 -1.415145 -1.461078 0.928897 22 1 0 -0.406736 -1.619236 0.510613 23 1 0 -1.333403 -0.683444 1.685796 24 1 0 -1.701415 -2.421159 1.366813 25 6 0 -1.826476 1.394088 -0.002356 26 1 0 -2.386200 2.320736 -0.135922 27 1 0 -1.622163 1.313037 1.068962 28 6 0 -0.500545 1.498399 -0.777667 29 1 0 0.080819 0.580700 -0.646061 30 1 0 -0.730405 1.567114 -1.849863 31 6 0 1.481701 2.627219 0.286079 32 1 0 1.987538 3.570713 0.490591 33 6 0 0.320983 2.702257 -0.383275 34 6 0 -0.228517 4.033052 -0.820587 35 1 0 -1.208411 4.244700 -0.378079 36 1 0 0.437238 4.850003 -0.538138 37 1 0 -0.357943 4.066096 -1.908717 38 6 0 2.226067 1.420365 0.770297 39 1 0 1.654933 0.497272 0.626688 40 7 0 -8.245932 -1.242478 0.470521 41 1 0 -8.681541 -1.791092 -0.263586 42 1 0 -8.394744 -1.751044 1.335504 43 1 0 -8.785430 -0.386025 0.544762 44 1 0 -6.026904 -0.955163 -0.226132 45 1 0 2.385317 1.520284 1.851021 46 6 0 3.592030 1.278341 0.069944 47 1 0 3.428923 1.160007 -1.005073 48 1 0 4.143982 2.218829 0.199703 49 6 0 4.439604 0.144024 0.589050 50 6 0 4.899272 0.270360 2.014779 51 1 0 4.085277 0.072676 2.721285 52 1 0 5.718881 -0.404679 2.260013 53 1 0 5.245283 1.290369 2.209611 54 6 0 4.755892 -0.875452 -0.226150 55 1 0 4.403123 -0.841988 -1.255082 56 6 0 5.589215 -2.059938 0.109145 57 1 0 5.109020 -2.987320 -0.205668 58 1 0 5.829356 -2.133983 1.167793 59 17 0 7.171402 -2.020623 -0.774683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3944854 0.0756788 0.0675013 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.1543121997 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000084 -0.000019 0.000030 Rot= 1.000000 -0.000015 -0.000007 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96672148 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13427948D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72855817D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060149 0.000135064 -0.000197689 2 6 0.000127474 -0.000097880 0.000181556 3 6 0.000137733 0.000026604 0.000027453 4 6 0.000104594 -0.000192227 -0.000214231 5 6 0.000051569 -0.000313832 -0.000054608 6 6 -0.000026501 -0.000148062 -0.000158540 7 1 -0.000074480 -0.000027562 -0.000065099 8 1 0.000002584 -0.000005029 0.000143284 9 1 -0.000035201 0.000080848 -0.000042660 10 1 0.000042496 0.000054911 0.000044875 11 1 0.000005818 0.000020233 0.000014970 12 1 0.000045083 0.000028034 -0.000013855 13 6 -0.000007575 0.000131204 0.000055919 14 1 0.000032258 -0.000006639 -0.000013874 15 1 -0.000070416 -0.000008837 -0.000010877 16 1 -0.000007984 -0.000078461 -0.000020604 17 6 0.000093140 0.000121863 0.000001091 18 1 0.000071517 0.000033873 0.000050899 19 1 -0.000048900 0.000052390 0.000027298 20 1 0.000036893 -0.000179138 0.000054578 21 6 0.000025916 0.000004752 -0.000112779 22 1 -0.000071207 0.000018024 0.000015612 23 1 0.000020226 -0.000046368 -0.000050414 24 1 0.000008482 -0.000011607 0.000011562 25 6 -0.000194644 0.000124352 0.000047081 26 1 0.000036748 -0.000081263 0.000012960 27 1 0.000011670 0.000010497 -0.000067104 28 6 0.000092872 -0.000039281 0.000026040 29 1 -0.000010281 0.000141186 -0.000062617 30 1 0.000001834 -0.000022360 0.000058310 31 6 0.000157706 -0.000206790 0.000126385 32 1 0.000008937 0.000050672 0.000025208 33 6 0.000214624 -0.000298601 0.000082058 34 6 -0.000314238 0.000287286 -0.000205677 35 1 -0.000063105 0.000067746 -0.000013731 36 1 0.000029789 0.000011985 -0.000024482 37 1 -0.000007193 0.000011191 0.000066584 38 6 -0.000078540 0.000125897 -0.000034105 39 1 -0.000034913 -0.000054904 -0.000012404 40 7 0.000025346 0.000485069 0.000010145 41 1 -0.000020021 0.000014638 -0.000037689 42 1 -0.000014821 -0.000069329 0.000179027 43 1 0.000103288 -0.000220786 -0.000014922 44 1 -0.000057788 0.000013870 0.000077734 45 1 -0.000006011 0.000025578 0.000008834 46 6 -0.000026621 0.000119436 0.000227414 47 1 -0.000099919 -0.000054481 -0.000257302 48 1 0.000058659 0.000016292 0.000004830 49 6 -0.000021789 0.000051773 0.000088195 50 6 -0.000064786 -0.000000739 0.000042579 51 1 0.000010216 0.000044498 -0.000046429 52 1 -0.000038086 -0.000092961 0.000040345 53 1 0.000056941 0.000043002 0.000058405 54 6 0.000039737 -0.000072992 -0.000057145 55 1 -0.000049805 0.000020989 -0.000057863 56 6 0.000183486 0.000068857 0.000140832 57 1 -0.000000686 -0.000067950 -0.000043525 58 1 -0.000050261 -0.000024886 -0.000152908 59 17 -0.000281715 -0.000019651 0.000091071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485069 RMS 0.000103709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 20 Point Number: 198 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13483 NET REACTION COORDINATE UP TO THIS POINT = 27.60893 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.264453 0.231270 0.082275 2 6 0 -2.692061 0.239635 -0.502556 3 6 0 -2.262828 -1.110752 -0.217302 4 6 0 -2.847787 -2.190917 -1.009112 5 6 0 -4.340688 -2.256869 -0.504625 6 6 0 -5.004325 -0.901518 -0.635349 7 1 0 -2.874072 0.340806 -1.578239 8 1 0 -2.870357 -1.946341 -2.073163 9 1 0 -2.356161 -3.151389 -0.848368 10 1 0 -4.838202 -3.011905 -1.117469 11 1 0 -4.360595 -2.621222 0.526248 12 1 0 -5.106685 -0.645416 -1.696971 13 6 0 -4.875436 1.576563 -0.313850 14 1 0 -4.752886 1.787842 -1.379471 15 1 0 -5.948373 1.528645 -0.103597 16 1 0 -4.469436 2.408512 0.262071 17 6 0 -4.301907 0.081863 1.601880 18 1 0 -3.704447 0.849126 2.099948 19 1 0 -5.335260 0.207755 1.936156 20 1 0 -3.966188 -0.895614 1.957344 21 6 0 -1.412970 -1.462280 0.926845 22 1 0 -0.404748 -1.617138 0.507193 23 1 0 -1.331582 -0.685800 1.684190 24 1 0 -1.695994 -2.423705 1.364140 25 6 0 -1.827596 1.394234 -0.001776 26 1 0 -2.388038 2.320058 -0.135554 27 1 0 -1.622904 1.313355 1.069282 28 6 0 -0.500520 1.499481 -0.776362 29 1 0 0.081722 0.582858 -0.646403 30 1 0 -0.730485 1.568655 -1.848278 31 6 0 1.482186 2.628353 0.286654 32 1 0 1.987779 3.572321 0.490902 33 6 0 0.321289 2.702975 -0.382660 34 6 0 -0.232421 4.035022 -0.820579 35 1 0 -1.204878 4.252221 -0.364853 36 1 0 0.440605 4.850775 -0.551966 37 1 0 -0.376409 4.063236 -1.906473 38 6 0 2.225518 1.422169 0.771461 39 1 0 1.653891 0.498813 0.629741 40 7 0 -8.245000 -1.236011 0.474492 41 1 0 -8.685897 -1.774657 -0.264790 42 1 0 -8.388326 -1.754849 1.334864 43 1 0 -8.783520 -0.380327 0.562938 44 1 0 -6.025161 -0.959627 -0.224535 45 1 0 2.385257 1.524128 1.851778 46 6 0 3.590936 1.278523 0.069970 47 1 0 3.424838 1.157653 -1.005649 48 1 0 4.144248 2.218703 0.197207 49 6 0 4.438676 0.143975 0.589423 50 6 0 4.897272 0.270434 2.015798 51 1 0 4.082099 0.073500 2.720453 52 1 0 5.715464 -0.404839 2.262891 53 1 0 5.242710 1.290257 2.212115 54 6 0 4.755420 -0.875195 -0.226177 55 1 0 4.401525 -0.841251 -1.255026 56 6 0 5.588813 -2.059636 0.109034 57 1 0 5.108604 -2.987211 -0.206000 58 1 0 5.827702 -2.134143 1.167126 59 17 0 7.169452 -2.021735 -0.774681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3942287 0.0757123 0.0675225 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.0795178686 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000028 0.000072 0.000010 Rot= 1.000000 -0.000011 -0.000007 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96672083 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12776325D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72906518D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224506 -0.000373433 0.000275271 2 6 -0.000132211 0.000247613 -0.000391432 3 6 -0.000212280 -0.000164072 -0.000170103 4 6 -0.000005250 0.000359458 0.000307673 5 6 0.000011029 0.000511414 0.000056098 6 6 0.000077135 -0.000187235 0.000276338 7 1 0.000115410 0.000027381 0.000138023 8 1 -0.000048776 -0.000000403 -0.000425544 9 1 0.000092243 -0.000187755 0.000053369 10 1 -0.000123507 -0.000115907 -0.000086302 11 1 0.000017805 -0.000022950 -0.000014044 12 1 -0.000108073 0.000017398 -0.000013683 13 6 -0.000244368 -0.000478541 -0.000433518 14 1 -0.000075018 -0.000013393 0.000234781 15 1 0.000249674 0.000086731 -0.000040354 16 1 0.000136209 0.000222122 0.000116944 17 6 -0.000211437 -0.000245362 0.000121069 18 1 -0.000044381 0.000000204 -0.000138842 19 1 0.000146608 -0.000084801 0.000008144 20 1 -0.000024807 0.000258733 -0.000153936 21 6 0.000290892 -0.000294953 0.000104468 22 1 0.000066951 -0.000042542 0.000007317 23 1 0.000003078 0.000233727 0.000239269 24 1 -0.000016478 0.000050058 -0.000078606 25 6 0.000398969 -0.000265538 -0.000089491 26 1 -0.000079732 0.000074855 -0.000049955 27 1 -0.000026486 0.000004713 0.000081761 28 6 -0.000252070 0.000137588 -0.000092268 29 1 0.000046294 -0.000305675 0.000121932 30 1 -0.000022178 -0.000007821 -0.000095652 31 6 -0.000334209 0.000481157 -0.000215649 32 1 -0.000028423 -0.000100007 -0.000034544 33 6 -0.000651977 0.000941739 -0.000274404 34 6 0.000775830 -0.000722404 0.000592786 35 1 -0.000098195 -0.000027307 0.000034622 36 1 -0.000057330 0.000050693 0.000040058 37 1 -0.000035552 -0.000106174 -0.000202324 38 6 0.000216304 -0.000196844 0.000059764 39 1 0.000032469 0.000092239 0.000000178 40 7 -0.000219666 0.000121416 -0.000083073 41 1 0.000235802 0.000204413 0.000550806 42 1 -0.000038129 0.000016819 -0.000313107 43 1 0.000125516 -0.000148046 -0.000014527 44 1 0.000151184 0.000045611 -0.000192974 45 1 0.000062316 -0.000043620 0.000111798 46 6 -0.000154879 -0.000221620 -0.000453557 47 1 0.000168341 0.000125577 0.000548691 48 1 -0.000062282 -0.000039549 -0.000039430 49 6 -0.000007437 0.000176154 0.000056926 50 6 -0.000300707 0.000158546 -0.000248371 51 1 -0.000218366 -0.000063957 0.000160899 52 1 0.000238900 -0.000294060 0.000035815 53 1 0.000140300 0.000102974 -0.000061683 54 6 -0.000175403 0.000104048 -0.000058877 55 1 0.000101941 -0.000034141 0.000116833 56 6 -0.000370655 -0.000207286 -0.000314218 57 1 -0.000067947 0.000080638 0.000040151 58 1 0.000140212 -0.000005312 0.000374161 59 17 0.000182288 0.000066689 -0.000085479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941739 RMS 0.000225983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 20 Point Number: 199 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14698 NET REACTION COORDINATE UP TO THIS POINT = 27.75591 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.262690 0.227935 0.081910 2 6 0 -2.690925 0.239252 -0.504929 3 6 0 -2.261051 -1.110916 -0.219122 4 6 0 -2.846034 -2.191272 -1.010312 5 6 0 -4.339244 -2.258093 -0.506067 6 6 0 -5.002863 -0.903815 -0.635723 7 1 0 -2.873291 0.341009 -1.580088 8 1 0 -2.868859 -1.948688 -2.075753 9 1 0 -2.354009 -3.151880 -0.848372 10 1 0 -4.836572 -3.013460 -1.119223 11 1 0 -4.358357 -2.623532 0.524449 12 1 0 -5.107022 -0.647096 -1.696958 13 6 0 -4.874662 1.572453 -0.314528 14 1 0 -4.754801 1.783206 -1.380114 15 1 0 -5.946639 1.525769 -0.102134 16 1 0 -4.467461 2.405345 0.260197 17 6 0 -4.300362 0.077819 1.601259 18 1 0 -3.704672 0.846574 2.098537 19 1 0 -5.333564 0.200556 1.935890 20 1 0 -3.961827 -0.898616 1.955231 21 6 0 -1.410046 -1.461480 0.926362 22 1 0 -0.401231 -1.616010 0.507992 23 1 0 -1.330559 -0.684314 1.684310 24 1 0 -1.693588 -2.422850 1.362763 25 6 0 -1.826712 1.393850 -0.003968 26 1 0 -2.388153 2.319525 -0.137806 27 1 0 -1.622379 1.313100 1.067316 28 6 0 -0.500390 1.500361 -0.778428 29 1 0 0.082203 0.583450 -0.647035 30 1 0 -0.729792 1.569103 -1.850727 31 6 0 1.480441 2.630647 0.286447 32 1 0 1.985701 3.574440 0.491114 33 6 0 0.319726 2.705215 -0.383164 34 6 0 -0.231537 4.036012 -0.819013 35 1 0 -1.205621 4.252185 -0.365484 36 1 0 0.439972 4.852188 -0.547690 37 1 0 -0.373919 4.065499 -1.905777 38 6 0 2.224879 1.424069 0.771916 39 1 0 1.652909 0.501054 0.630424 40 7 0 -8.239760 -1.228828 0.480654 41 1 0 -8.683341 -1.762231 -0.260208 42 1 0 -8.383139 -1.752317 1.338053 43 1 0 -8.775147 -0.371774 0.574681 44 1 0 -6.023203 -0.961849 -0.224671 45 1 0 2.384999 1.525841 1.852396 46 6 0 3.589997 1.279622 0.070903 47 1 0 3.425889 1.161195 -1.004191 48 1 0 4.143611 2.219333 0.199966 49 6 0 4.436077 0.144102 0.590003 50 6 0 4.893339 0.268250 2.016741 51 1 0 4.078277 0.068881 2.721459 52 1 0 5.712801 -0.406807 2.262445 53 1 0 5.238408 1.287950 2.214190 54 6 0 4.752790 -0.874602 -0.226196 55 1 0 4.401160 -0.839349 -1.255423 56 6 0 5.584730 -2.060228 0.108521 57 1 0 5.103910 -2.986884 -0.207679 58 1 0 5.823754 -2.135754 1.167171 59 17 0 7.167328 -2.021785 -0.773860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3941142 0.0757766 0.0675742 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.3757654801 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000117 -0.000002 0.000038 Rot= 1.000000 -0.000026 -0.000007 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96673995 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12988865D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72912284D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100000 0.000021593 -0.000009397 2 6 0.000130803 -0.000091990 0.000111019 3 6 0.000254999 0.000012631 0.000156896 4 6 0.000110652 -0.000132164 -0.000145620 5 6 0.000176748 -0.000173228 -0.000017764 6 6 0.000063517 -0.000070406 0.000015221 7 1 -0.000001205 -0.000034318 -0.000068320 8 1 0.000017757 0.000021806 0.000201536 9 1 -0.000052914 0.000056655 -0.000021331 10 1 0.000012077 0.000016371 0.000002539 11 1 -0.000019831 0.000016788 0.000005702 12 1 0.000008339 0.000022261 -0.000081625 13 6 0.000078321 0.000122278 0.000117716 14 1 0.000049303 -0.000014160 -0.000034332 15 1 -0.000126660 -0.000035253 0.000070631 16 1 0.000020619 -0.000012831 -0.000089056 17 6 0.000076387 -0.000056849 -0.000188211 18 1 0.000046105 0.000070904 0.000062245 19 1 -0.000086016 -0.000024974 0.000009167 20 1 0.000077205 -0.000012526 0.000064639 21 6 -0.000200335 0.000178879 -0.000301625 22 1 -0.000019356 0.000021325 -0.000015182 23 1 -0.000025273 -0.000151285 -0.000153221 24 1 -0.000020425 -0.000082968 0.000090206 25 6 -0.000186734 0.000102803 -0.000002988 26 1 0.000058720 -0.000102792 0.000020033 27 1 -0.000006454 0.000012468 -0.000032964 28 6 0.000072287 0.000057976 0.000020191 29 1 -0.000014668 0.000127246 -0.000040153 30 1 0.000025377 0.000001074 0.000066390 31 6 0.000139037 -0.000201452 0.000125304 32 1 0.000016445 0.000035648 0.000018127 33 6 0.000180512 -0.000378247 0.000075865 34 6 -0.000311180 0.000260199 -0.000272682 35 1 0.000034255 0.000002297 -0.000047875 36 1 -0.000042351 -0.000042940 -0.000001940 37 1 0.000028131 0.000015390 0.000175002 38 6 -0.000244104 0.000143649 -0.000028820 39 1 -0.000017343 -0.000009083 0.000002478 40 7 -0.000039203 0.000256504 0.000099205 41 1 0.000050944 0.000074397 0.000203162 42 1 -0.000036166 0.000055955 -0.000162181 43 1 0.000101311 -0.000199307 -0.000001399 44 1 -0.000047749 0.000041338 0.000012399 45 1 -0.000026744 0.000019690 -0.000032124 46 6 0.000043305 0.000164271 0.000076938 47 1 -0.000043711 -0.000047699 -0.000110979 48 1 0.000036782 -0.000022885 -0.000005446 49 6 -0.000017795 -0.000028108 0.000001492 50 6 -0.000061413 -0.000067796 0.000017300 51 1 -0.000028686 0.000034562 -0.000030321 52 1 -0.000028700 -0.000105025 0.000006727 53 1 0.000083243 0.000118380 0.000046692 54 6 -0.000009333 0.000035086 0.000059074 55 1 -0.000036414 0.000005701 -0.000082452 56 6 0.000068678 0.000013863 0.000081817 57 1 -0.000015005 -0.000030622 -0.000027548 58 1 -0.000026891 -0.000011209 -0.000047770 59 17 -0.000169200 0.000000132 0.000037614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378247 RMS 0.000100211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 20 Point Number: 200 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13344 NET REACTION COORDINATE UP TO THIS POINT = 27.88934 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.262006 0.227164 0.081065 2 6 0 -2.689510 0.238219 -0.505304 3 6 0 -2.258982 -1.111688 -0.220211 4 6 0 -2.843202 -2.192311 -1.011736 5 6 0 -4.335840 -2.260401 -0.506325 6 6 0 -5.000703 -0.905984 -0.636874 7 1 0 -2.871286 0.339754 -1.581213 8 1 0 -2.867041 -1.947413 -2.075729 9 1 0 -2.350520 -3.152329 -0.851472 10 1 0 -4.832622 -3.015980 -1.119617 11 1 0 -4.355332 -2.624952 0.524323 12 1 0 -5.103823 -0.649912 -1.698969 13 6 0 -4.875334 1.571352 -0.314161 14 1 0 -4.766257 1.776250 -1.382419 15 1 0 -5.945619 1.526587 -0.089262 16 1 0 -4.460474 2.406136 0.251597 17 6 0 -4.298531 0.076367 1.600298 18 1 0 -3.719409 0.857371 2.099091 19 1 0 -5.335252 0.177658 1.932746 20 1 0 -3.940533 -0.892886 1.956508 21 6 0 -1.409529 -1.463160 0.922874 22 1 0 -0.401222 -1.617569 0.503444 23 1 0 -1.328543 -0.687223 1.680379 24 1 0 -1.691853 -2.425097 1.360765 25 6 0 -1.826678 1.393253 -0.003428 26 1 0 -2.388234 2.318459 -0.135404 27 1 0 -1.621384 1.311016 1.067407 28 6 0 -0.500616 1.501862 -0.778847 29 1 0 0.082824 0.585537 -0.651349 30 1 0 -0.731223 1.573106 -1.850500 31 6 0 1.479821 2.630657 0.287536 32 1 0 1.984512 3.574741 0.493567 33 6 0 0.319520 2.705099 -0.382814 34 6 0 -0.234168 4.036555 -0.820290 35 1 0 -1.214520 4.246276 -0.378381 36 1 0 0.430145 4.854197 -0.537079 37 1 0 -0.362212 4.070369 -1.907697 38 6 0 2.222841 1.424295 0.771568 39 1 0 1.651335 0.501270 0.628072 40 7 0 -8.237449 -1.220942 0.485764 41 1 0 -8.685203 -1.751101 -0.254948 42 1 0 -8.383505 -1.744179 1.342718 43 1 0 -8.767863 -0.361189 0.581334 44 1 0 -6.021687 -0.963822 -0.226861 45 1 0 2.381663 1.524827 1.852230 46 6 0 3.589281 1.280936 0.071580 47 1 0 3.425403 1.162689 -1.004079 48 1 0 4.143260 2.220197 0.201969 49 6 0 4.435080 0.144501 0.590287 50 6 0 4.890370 0.267270 2.017807 51 1 0 4.074267 0.064989 2.720325 52 1 0 5.710457 -0.406617 2.263321 53 1 0 5.232405 1.287798 2.218355 54 6 0 4.752099 -0.873780 -0.226342 55 1 0 4.401061 -0.838004 -1.256219 56 6 0 5.583374 -2.060111 0.108591 57 1 0 5.102022 -2.986248 -0.208735 58 1 0 5.820740 -2.136809 1.167070 59 17 0 7.165834 -2.021974 -0.773274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3940800 0.0758184 0.0676083 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.5629446305 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000003 0.000030 -0.000028 Rot= 1.000000 -0.000017 -0.000004 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96674062 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13449281D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72975978D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271047 -0.000346938 -0.000046909 2 6 -0.000255664 0.000285717 -0.000378200 3 6 -0.000560931 -0.000195765 -0.000658470 4 6 -0.000119728 0.000307547 0.000195302 5 6 -0.000066873 0.000321379 -0.000180385 6 6 -0.000001636 -0.000035252 -0.000183166 7 1 0.000042259 0.000022028 0.000304529 8 1 -0.000046615 -0.000042855 -0.000400086 9 1 0.000113285 -0.000171288 0.000036988 10 1 -0.000036958 -0.000003679 0.000038743 11 1 0.000059377 -0.000047642 0.000089927 12 1 0.000046685 -0.000037529 0.000288615 13 6 -0.000385348 -0.000342822 -0.000245141 14 1 -0.000036562 -0.000000859 0.000201487 15 1 0.000337423 0.000086895 -0.000135322 16 1 0.000016839 0.000082435 0.000089931 17 6 -0.000077362 -0.000151933 0.000285886 18 1 -0.000067863 -0.000134142 -0.000158718 19 1 0.000203802 0.000036418 -0.000008396 20 1 -0.000142503 0.000241840 -0.000146198 21 6 0.000576191 -0.000712903 0.000709503 22 1 0.000120046 -0.000051153 -0.000020734 23 1 0.000084069 0.000398970 0.000383607 24 1 0.000039650 0.000301062 -0.000273732 25 6 0.000405742 -0.000283253 -0.000057302 26 1 -0.000127487 0.000127238 -0.000049143 27 1 -0.000006662 0.000005382 0.000085284 28 6 -0.000215671 -0.000139474 -0.000143525 29 1 0.000025704 -0.000263903 0.000099462 30 1 -0.000057696 -0.000010069 -0.000084496 31 6 -0.000350117 0.000564020 -0.000188623 32 1 -0.000047035 -0.000113168 -0.000022578 33 6 -0.000393406 0.000942450 -0.000124204 34 6 0.000602312 -0.000524255 0.000594832 35 1 -0.000117069 -0.000028551 0.000089275 36 1 0.000076268 0.000145049 0.000057636 37 1 -0.000076912 -0.000087272 -0.000444876 38 6 0.000410931 -0.000290617 0.000085798 39 1 0.000005632 0.000019590 0.000008257 40 7 -0.000015564 0.000183583 0.000032970 41 1 0.000078082 0.000081900 0.000186396 42 1 0.000001679 -0.000044575 -0.000054265 43 1 0.000012825 -0.000027169 -0.000028093 44 1 0.000102006 -0.000020967 -0.000025290 45 1 0.000039423 -0.000045760 0.000066897 46 6 -0.000091088 -0.000210722 -0.000091652 47 1 0.000055087 0.000069100 0.000194436 48 1 -0.000041926 0.000013043 -0.000032623 49 6 -0.000164113 0.000150135 -0.000055723 50 6 -0.000191626 0.000249978 -0.000041987 51 1 -0.000054283 -0.000020299 0.000062822 52 1 0.000134578 -0.000188141 0.000082380 53 1 0.000072237 -0.000137831 -0.000059884 54 6 -0.000074457 0.000006120 -0.000101871 55 1 0.000074754 0.000008924 0.000202088 56 6 -0.000261175 0.000021416 -0.000326350 57 1 0.000002875 0.000025416 -0.000002011 58 1 0.000126520 0.000018522 0.000238481 59 17 -0.000052999 -0.000005371 0.000058421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942450 RMS 0.000225333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 20 Point Number: 201 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14694 NET REACTION COORDINATE UP TO THIS POINT = 28.03628 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.260773 0.223828 0.080458 2 6 0 -2.689106 0.236656 -0.506848 3 6 0 -2.257937 -1.113434 -0.222153 4 6 0 -2.842386 -2.194046 -1.013247 5 6 0 -4.334763 -2.262175 -0.508039 6 6 0 -4.999700 -0.908475 -0.637812 7 1 0 -2.872085 0.338979 -1.581759 8 1 0 -2.865877 -1.951066 -2.078347 9 1 0 -2.349490 -3.154284 -0.851757 10 1 0 -4.832026 -3.017907 -1.120587 11 1 0 -4.352942 -2.627071 0.522916 12 1 0 -5.102484 -0.651156 -1.698836 13 6 0 -4.875160 1.567678 -0.314443 14 1 0 -4.766252 1.773390 -1.382121 15 1 0 -5.944696 1.523431 -0.089813 16 1 0 -4.460609 2.402642 0.251838 17 6 0 -4.296849 0.072923 1.599743 18 1 0 -3.717601 0.853821 2.097474 19 1 0 -5.332892 0.174002 1.932775 20 1 0 -3.938553 -0.895975 1.954950 21 6 0 -1.405970 -1.463894 0.923169 22 1 0 -0.397169 -1.618101 0.504365 23 1 0 -1.326340 -0.686569 1.680762 24 1 0 -1.689235 -2.425058 1.359780 25 6 0 -1.826151 1.391647 -0.005159 26 1 0 -2.388943 2.316587 -0.137417 27 1 0 -1.621327 1.309746 1.065945 28 6 0 -0.500214 1.501729 -0.780238 29 1 0 0.083776 0.585438 -0.651529 30 1 0 -0.730655 1.572548 -1.852112 31 6 0 1.478224 2.633429 0.288718 32 1 0 1.982265 3.577369 0.495657 33 6 0 0.318476 2.707478 -0.382831 34 6 0 -0.232758 4.037974 -0.820534 35 1 0 -1.216549 4.245715 -0.384019 36 1 0 0.428695 4.856619 -0.532107 37 1 0 -0.355551 4.072183 -1.909660 38 6 0 2.222847 1.426456 0.773191 39 1 0 1.650975 0.503576 0.630212 40 7 0 -8.234514 -1.211610 0.491124 41 1 0 -8.684614 -1.735065 -0.252660 42 1 0 -8.380940 -1.741703 1.343894 43 1 0 -8.762041 -0.350773 0.593930 44 1 0 -6.020339 -0.965779 -0.226922 45 1 0 2.382180 1.526872 1.853946 46 6 0 3.588556 1.282606 0.072785 47 1 0 3.424820 1.166055 -1.002822 48 1 0 4.143289 2.221418 0.203630 49 6 0 4.432950 0.145077 0.590774 50 6 0 4.887871 0.265707 2.018755 51 1 0 4.072144 0.062763 2.721333 52 1 0 5.707997 -0.408452 2.264154 53 1 0 5.230530 1.285378 2.219811 54 6 0 4.750153 -0.872188 -0.226965 55 1 0 4.399897 -0.834213 -1.256639 56 6 0 5.580046 -2.059579 0.106750 57 1 0 5.098395 -2.984876 -0.212411 58 1 0 5.816906 -2.137317 1.165841 59 17 0 7.164111 -2.022191 -0.772449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3938965 0.0758626 0.0676432 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.6291014541 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000102 0.000030 0.000023 Rot= 1.000000 -0.000020 -0.000007 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96675684 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13437572D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72893589D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011108 -0.000004609 0.000051486 2 6 0.000076366 -0.000091935 0.000063148 3 6 0.000419164 0.000062470 0.000379211 4 6 0.000239518 -0.000152784 -0.000067156 5 6 -0.000054964 -0.000080563 0.000222155 6 6 0.000069473 0.000047591 0.000266886 7 1 0.000016078 -0.000018330 -0.000153125 8 1 -0.000001295 0.000026012 0.000042610 9 1 -0.000037109 0.000063312 -0.000036627 10 1 0.000001259 -0.000071939 -0.000029183 11 1 -0.000036611 0.000050830 -0.000122260 12 1 -0.000076005 -0.000013425 -0.000200465 13 6 0.000158085 0.000007541 0.000088763 14 1 0.000032570 0.000018415 -0.000083897 15 1 -0.000165835 -0.000060894 0.000005491 16 1 -0.000019653 -0.000039413 -0.000020542 17 6 0.000002961 -0.000119486 -0.000149813 18 1 0.000099672 0.000060747 0.000043714 19 1 -0.000097756 0.000068906 0.000049331 20 1 -0.000019113 -0.000047892 0.000030260 21 6 -0.000188493 0.000325016 -0.000622563 22 1 -0.000092157 0.000005114 -0.000003361 23 1 -0.000019303 -0.000108732 -0.000090725 24 1 -0.000038235 -0.000192071 0.000121790 25 6 0.000024003 0.000118433 0.000058665 26 1 0.000057578 -0.000056684 0.000022249 27 1 0.000002320 0.000019814 -0.000031692 28 6 0.000063902 0.000275128 0.000054935 29 1 0.000018676 0.000085157 -0.000007709 30 1 0.000031110 0.000003813 0.000023354 31 6 0.000036085 -0.000263553 0.000079405 32 1 0.000009304 0.000039492 -0.000000371 33 6 0.000073061 -0.000425499 0.000067183 34 6 -0.000340606 0.000121252 -0.000196703 35 1 0.000151788 -0.000016078 -0.000062982 36 1 -0.000045657 -0.000106292 -0.000095304 37 1 0.000031170 0.000067756 0.000236433 38 6 -0.000207356 0.000201527 -0.000008193 39 1 0.000008997 0.000005874 -0.000000055 40 7 0.000031812 0.000173069 0.000187865 41 1 -0.000019873 0.000078679 -0.000007288 42 1 0.000016447 0.000113308 -0.000043212 43 1 0.000039694 -0.000179212 -0.000004418 44 1 0.000071043 -0.000041871 -0.000064286 45 1 -0.000011471 0.000018839 -0.000057321 46 6 -0.000026402 0.000030749 -0.000005299 47 1 0.000005234 -0.000040118 0.000042631 48 1 -0.000018746 -0.000017643 0.000023531 49 6 0.000022546 0.000041718 0.000075526 50 6 -0.000113325 -0.000026255 -0.000134192 51 1 -0.000149593 0.000014869 0.000063347 52 1 0.000051683 -0.000169841 -0.000032547 53 1 0.000122639 0.000186063 0.000061884 54 6 -0.000055761 0.000050261 -0.000040717 55 1 0.000009412 -0.000028967 -0.000052683 56 6 -0.000019428 -0.000011264 0.000153313 57 1 -0.000009316 0.000002403 0.000038185 58 1 -0.000050949 -0.000037758 -0.000118989 59 17 -0.000089744 0.000038953 -0.000009673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622563 RMS 0.000119823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 20 Point Number: 202 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13257 NET REACTION COORDINATE UP TO THIS POINT = 28.16885 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.259354 0.222169 0.080382 2 6 0 -2.687477 0.236237 -0.507946 3 6 0 -2.255256 -1.113222 -0.223168 4 6 0 -2.839347 -2.194126 -1.014497 5 6 0 -4.331983 -2.263839 -0.508654 6 6 0 -4.997852 -0.910393 -0.637670 7 1 0 -2.869665 0.337434 -1.583748 8 1 0 -2.863724 -1.949836 -2.079062 9 1 0 -2.345918 -3.153924 -0.853981 10 1 0 -4.828178 -3.019936 -1.122321 11 1 0 -4.350486 -2.629825 0.521363 12 1 0 -5.103324 -0.653926 -1.699768 13 6 0 -4.873800 1.566218 -0.313676 14 1 0 -4.754049 1.778113 -1.379398 15 1 0 -5.946141 1.515931 -0.100189 16 1 0 -4.467791 2.399248 0.261201 17 6 0 -4.295162 0.070034 1.599080 18 1 0 -3.702343 0.841260 2.096859 19 1 0 -5.329078 0.187547 1.934499 20 1 0 -3.951745 -0.905072 1.952654 21 6 0 -1.405418 -1.464492 0.919181 22 1 0 -0.396893 -1.617162 0.499473 23 1 0 -1.325998 -0.689313 1.678198 24 1 0 -1.686545 -2.427659 1.355648 25 6 0 -1.826218 1.392519 -0.006178 26 1 0 -2.389576 2.316501 -0.139015 27 1 0 -1.621848 1.311594 1.065128 28 6 0 -0.500164 1.502811 -0.780515 29 1 0 0.084337 0.587110 -0.651523 30 1 0 -0.729356 1.573265 -1.852530 31 6 0 1.477439 2.632718 0.288933 32 1 0 1.981308 3.577169 0.495632 33 6 0 0.318146 2.706246 -0.383296 34 6 0 -0.234735 4.036908 -0.822166 35 1 0 -1.214703 4.248000 -0.380540 36 1 0 0.430117 4.854803 -0.540415 37 1 0 -0.363353 4.069004 -1.909513 38 6 0 2.220349 1.426972 0.773700 39 1 0 1.648651 0.504034 0.631117 40 7 0 -8.231308 -1.203911 0.496410 41 1 0 -8.685766 -1.715406 -0.253474 42 1 0 -8.373761 -1.746282 1.342290 43 1 0 -8.757757 -0.344100 0.615117 44 1 0 -6.017790 -0.968744 -0.226414 45 1 0 2.379674 1.528137 1.854249 46 6 0 3.587093 1.283414 0.073970 47 1 0 3.424054 1.167296 -1.001594 48 1 0 4.141720 2.221894 0.206364 49 6 0 4.431053 0.145501 0.591198 50 6 0 4.883943 0.264246 2.019477 51 1 0 4.066756 0.060683 2.720759 52 1 0 5.703509 -0.410992 2.264248 53 1 0 5.226658 1.284051 2.222675 54 6 0 4.748651 -0.871136 -0.227245 55 1 0 4.400183 -0.832792 -1.257716 56 6 0 5.577589 -2.059262 0.106682 57 1 0 5.095427 -2.983867 -0.213687 58 1 0 5.812903 -2.138410 1.165480 59 17 0 7.162581 -2.021674 -0.771549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3940297 0.0759186 0.0676933 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.0543236418 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000042 -0.000040 -0.000029 Rot= 1.000000 -0.000029 -0.000005 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96675990 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13262784D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73089802D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182923 -0.000112225 -0.000311353 2 6 -0.000052771 0.000057541 -0.000210011 3 6 -0.000807981 -0.000105702 -0.000859559 4 6 -0.000121517 0.000149564 -0.000032767 5 6 0.000068788 -0.000123972 -0.000433126 6 6 0.000044500 -0.000020888 -0.000605675 7 1 -0.000046985 0.000053262 0.000310668 8 1 -0.000028171 -0.000054378 -0.000107203 9 1 0.000066240 -0.000077601 -0.000014517 10 1 0.000042716 0.000155725 0.000109101 11 1 0.000066208 -0.000035071 0.000186846 12 1 0.000140446 -0.000030756 0.000477850 13 6 -0.000319958 -0.000156949 -0.000194250 14 1 -0.000127806 -0.000035364 0.000176495 15 1 0.000333473 0.000111894 -0.000107927 16 1 0.000044026 0.000065673 0.000070079 17 6 0.000061160 0.000048570 0.000303510 18 1 -0.000131786 -0.000097744 -0.000040446 19 1 0.000126687 -0.000019179 -0.000043473 20 1 0.000009627 0.000080099 -0.000039740 21 6 0.000620597 -0.000761586 0.001101361 22 1 0.000097582 0.000001719 0.000030084 23 1 0.000113970 0.000233598 0.000179644 24 1 0.000095579 0.000431357 -0.000281290 25 6 0.000090995 -0.000240874 0.000072197 26 1 -0.000126520 0.000198502 -0.000055188 27 1 0.000028315 -0.000038496 -0.000049834 28 6 -0.000064097 -0.000551280 -0.000109613 29 1 -0.000052908 -0.000172747 0.000007202 30 1 -0.000073644 0.000003077 -0.000058173 31 6 -0.000367793 0.000669868 -0.000206236 32 1 -0.000078346 -0.000148451 -0.000043043 33 6 -0.000084377 0.001002067 -0.000049674 34 6 0.000576743 -0.000214752 0.000494115 35 1 -0.000251639 -0.000020368 0.000164319 36 1 0.000019930 0.000074749 0.000021617 37 1 -0.000052620 -0.000048141 -0.000486777 38 6 0.000579186 -0.000331047 0.000173355 39 1 0.000021850 -0.000054427 -0.000025740 40 7 -0.000213945 0.000285276 0.000133706 41 1 0.000080533 0.000158769 0.000291162 42 1 -0.000006509 0.000096799 -0.000228770 43 1 0.000198092 -0.000371023 -0.000067397 44 1 -0.000176513 0.000023593 0.000149739 45 1 -0.000004462 -0.000043918 0.000059020 46 6 -0.000225211 -0.000097095 0.000087154 47 1 -0.000025024 0.000032735 -0.000083531 48 1 -0.000009763 0.000075786 -0.000013873 49 6 -0.000153961 -0.000030442 -0.000110560 50 6 -0.000045162 0.000137558 0.000213474 51 1 0.000060554 0.000028515 -0.000058088 52 1 -0.000003784 -0.000061925 0.000078281 53 1 0.000054248 -0.000156450 -0.000007383 54 6 0.000004260 -0.000023513 -0.000071582 55 1 -0.000005203 0.000047882 0.000101906 56 6 -0.000093005 0.000051426 -0.000280427 57 1 0.000031660 -0.000018733 -0.000011857 58 1 0.000094682 -0.000016943 0.000207105 59 17 -0.000204110 -0.000003565 0.000099087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101361 RMS 0.000241918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 20 Point Number: 203 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14572 NET REACTION COORDINATE UP TO THIS POINT = 28.31458 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.258766 0.220121 0.078963 2 6 0 -2.687094 0.234567 -0.508310 3 6 0 -2.254268 -1.114841 -0.224705 4 6 0 -2.837404 -2.195644 -1.016821 5 6 0 -4.329465 -2.266593 -0.510665 6 6 0 -4.996864 -0.913403 -0.638573 7 1 0 -2.871189 0.337043 -1.582984 8 1 0 -2.861951 -1.951389 -2.081509 9 1 0 -2.342501 -3.154994 -0.857410 10 1 0 -4.825788 -3.022643 -1.123283 11 1 0 -4.345986 -2.632317 0.519951 12 1 0 -5.102237 -0.655684 -1.698967 13 6 0 -4.873901 1.563779 -0.316296 14 1 0 -4.749530 1.778187 -1.380568 15 1 0 -5.946679 1.512205 -0.109400 16 1 0 -4.472337 2.396125 0.263334 17 6 0 -4.294511 0.069578 1.598533 18 1 0 -3.694049 0.834808 2.095918 19 1 0 -5.326691 0.197411 1.934944 20 1 0 -3.960110 -0.909036 1.951401 21 6 0 -1.400361 -1.464683 0.919966 22 1 0 -0.391362 -1.614413 0.500116 23 1 0 -1.321976 -0.688137 1.678081 24 1 0 -1.679865 -2.427160 1.355327 25 6 0 -1.826159 1.391307 -0.006773 26 1 0 -2.390618 2.315312 -0.140065 27 1 0 -1.620744 1.309810 1.063870 28 6 0 -0.500023 1.502996 -0.781503 29 1 0 0.085059 0.587613 -0.652402 30 1 0 -0.729845 1.573454 -1.853498 31 6 0 1.476209 2.636846 0.288720 32 1 0 1.979684 3.580997 0.495467 33 6 0 0.317193 2.710138 -0.383903 34 6 0 -0.235733 4.040348 -0.820709 35 1 0 -1.211027 4.254728 -0.368291 36 1 0 0.434104 4.857302 -0.548620 37 1 0 -0.376654 4.069462 -1.907599 38 6 0 2.221079 1.430206 0.775506 39 1 0 1.648603 0.507254 0.634735 40 7 0 -8.229379 -1.198269 0.501340 41 1 0 -8.687500 -1.702542 -0.251214 42 1 0 -8.368452 -1.747408 1.343360 43 1 0 -8.754200 -0.339128 0.629308 44 1 0 -6.016575 -0.972219 -0.224732 45 1 0 2.380545 1.533175 1.855820 46 6 0 3.585853 1.283593 0.074846 47 1 0 3.421615 1.166910 -1.000688 48 1 0 4.141735 2.221862 0.205556 49 6 0 4.429395 0.144863 0.592465 50 6 0 4.882319 0.263003 2.021426 51 1 0 4.064743 0.060584 2.721986 52 1 0 5.700509 -0.413051 2.267471 53 1 0 5.226316 1.281769 2.224718 54 6 0 4.747220 -0.871285 -0.226557 55 1 0 4.398035 -0.831465 -1.256598 56 6 0 5.575961 -2.059839 0.106506 57 1 0 5.093469 -2.984387 -0.213612 58 1 0 5.811916 -2.139501 1.165490 59 17 0 7.160170 -2.022825 -0.772144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3935305 0.0759568 0.0677162 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1928.8356015001 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000110 0.000085 0.000088 Rot= 1.000000 -0.000010 -0.000007 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96676655 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12870206D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73023235D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036670 -0.000101905 0.000265147 2 6 0.000027121 0.000051864 -0.000011420 3 6 0.000680667 -0.000123642 0.000589305 4 6 0.000164448 0.000027775 0.000028154 5 6 0.000053039 0.000189314 0.000216392 6 6 0.000013161 -0.000116733 0.000551849 7 1 0.000061919 -0.000025598 -0.000172572 8 1 -0.000007296 0.000067092 -0.000014497 9 1 -0.000028788 -0.000048502 0.000050467 10 1 -0.000080145 -0.000117187 -0.000098038 11 1 -0.000050650 0.000017295 -0.000100358 12 1 -0.000126941 0.000014072 -0.000359007 13 6 0.000204052 -0.000006151 0.000139442 14 1 0.000025232 0.000030245 -0.000076084 15 1 -0.000143322 -0.000049470 0.000107016 16 1 0.000015012 -0.000035885 -0.000154249 17 6 0.000022950 -0.000191566 -0.000107223 18 1 -0.000048181 0.000038633 -0.000063848 19 1 0.000009451 -0.000089437 -0.000027910 20 1 0.000026744 0.000148748 -0.000016549 21 6 -0.000321276 0.000402987 -0.001024390 22 1 -0.000078953 -0.000034303 -0.000044235 23 1 -0.000103968 0.000028565 0.000085203 24 1 -0.000103321 -0.000322637 0.000197592 25 6 0.000017770 0.000112643 -0.000307704 26 1 0.000089963 -0.000130548 0.000106030 27 1 -0.000013087 0.000054161 0.000198993 28 6 0.000037382 0.000504453 0.000091602 29 1 0.000065424 0.000036988 0.000012095 30 1 0.000015839 0.000001319 0.000022647 31 6 0.000354386 -0.000468230 0.000180296 32 1 0.000063615 0.000107491 0.000014524 33 6 -0.000119593 -0.000665441 -0.000052237 34 6 -0.000456167 -0.000072926 -0.000137345 35 1 0.000184424 -0.000021549 -0.000122233 36 1 0.000043737 0.000088526 0.000061776 37 1 0.000020559 0.000008489 0.000146896 38 6 -0.000615519 0.000233766 -0.000168825 39 1 -0.000019607 0.000056840 0.000039616 40 7 -0.000081115 0.000158062 0.000034462 41 1 0.000099334 0.000090617 0.000354678 42 1 -0.000056392 0.000055517 -0.000254249 43 1 0.000103440 -0.000145516 -0.000005200 44 1 0.000213426 0.000039225 -0.000192102 45 1 0.000018443 0.000008564 0.000039094 46 6 0.000257420 0.000111648 -0.000010470 47 1 0.000018381 -0.000009860 0.000055165 48 1 0.000023768 -0.000082328 -0.000044088 49 6 -0.000052566 0.000098251 0.000070939 50 6 -0.000253660 -0.000005038 -0.000230983 51 1 -0.000146034 0.000012384 0.000089032 52 1 0.000124747 -0.000211907 -0.000023119 53 1 0.000131267 0.000196769 0.000029307 54 6 -0.000096092 0.000073744 0.000067807 55 1 0.000042553 -0.000056507 -0.000007014 56 6 -0.000130810 -0.000004027 0.000002652 57 1 -0.000007548 0.000013359 -0.000018091 58 1 0.000009778 0.000035813 -0.000009122 59 17 -0.000061748 0.000021671 0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024390 RMS 0.000186745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 20 Point Number: 204 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13419 NET REACTION COORDINATE UP TO THIS POINT = 28.44876 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256964 0.218430 0.078177 2 6 0 -2.685592 0.234723 -0.509780 3 6 0 -2.250957 -1.114383 -0.226444 4 6 0 -2.834020 -2.195604 -1.018070 5 6 0 -4.326098 -2.267963 -0.510301 6 6 0 -4.994167 -0.915734 -0.638827 7 1 0 -2.868590 0.337075 -1.585144 8 1 0 -2.860430 -1.951407 -2.082933 9 1 0 -2.338318 -3.154628 -0.858859 10 1 0 -4.821720 -3.025237 -1.122865 11 1 0 -4.341990 -2.633630 0.519957 12 1 0 -5.100737 -0.659686 -1.700672 13 6 0 -4.873794 1.560840 -0.317352 14 1 0 -4.757644 1.770949 -1.383604 15 1 0 -5.945372 1.509956 -0.101655 16 1 0 -4.467438 2.395213 0.255028 17 6 0 -4.292760 0.067767 1.597423 18 1 0 -3.702082 0.840745 2.094318 19 1 0 -5.326834 0.182931 1.932492 20 1 0 -3.946775 -0.906166 1.951520 21 6 0 -1.398213 -1.464017 0.915793 22 1 0 -0.388969 -1.610757 0.496042 23 1 0 -1.322605 -0.689066 1.676342 24 1 0 -1.675144 -2.428848 1.350202 25 6 0 -1.825237 1.391592 -0.007368 26 1 0 -2.389950 2.315198 -0.138785 27 1 0 -1.619922 1.309639 1.063718 28 6 0 -0.499759 1.504767 -0.782207 29 1 0 0.086006 0.589441 -0.654503 30 1 0 -0.729666 1.576259 -1.854152 31 6 0 1.475897 2.636469 0.289117 32 1 0 1.979263 3.581080 0.495891 33 6 0 0.317005 2.709497 -0.383786 34 6 0 -0.237343 4.039797 -0.819813 35 1 0 -1.211366 4.254112 -0.366177 36 1 0 0.432598 4.857103 -0.548565 37 1 0 -0.379457 4.070012 -1.906008 38 6 0 2.218734 1.430758 0.775915 39 1 0 1.645741 0.508078 0.635826 40 7 0 -8.225288 -1.191938 0.507209 41 1 0 -8.690131 -1.694319 -0.242408 42 1 0 -8.365732 -1.737951 1.350394 43 1 0 -8.744085 -0.329294 0.635355 44 1 0 -6.013453 -0.975845 -0.226508 45 1 0 2.378903 1.533884 1.856182 46 6 0 3.584348 1.283987 0.075535 47 1 0 3.420532 1.167687 -0.999901 48 1 0 4.140666 2.221793 0.206983 49 6 0 4.426515 0.144868 0.592863 50 6 0 4.878170 0.261391 2.022030 51 1 0 4.060496 0.057583 2.722402 52 1 0 5.696935 -0.414641 2.267336 53 1 0 5.221794 1.280266 2.226479 54 6 0 4.744348 -0.870811 -0.226633 55 1 0 4.396916 -0.830429 -1.257083 56 6 0 5.572264 -2.059836 0.106161 57 1 0 5.089822 -2.983871 -0.215384 58 1 0 5.807205 -2.140632 1.165070 59 17 0 7.157661 -2.022496 -0.771198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3936613 0.0760291 0.0677779 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.3581255134 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000064 0.000010 -0.000006 Rot= 1.000000 -0.000010 -0.000009 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96678331 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13086217D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73071326D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015237 -0.000123273 -0.000127955 2 6 0.000061727 0.000060753 -0.000124349 3 6 -0.000399745 -0.000048469 -0.000529376 4 6 -0.000005508 0.000004468 -0.000119317 5 6 0.000265656 -0.000173981 -0.000280861 6 6 0.000141807 -0.000075639 -0.000494907 7 1 0.000002023 -0.000004385 0.000162894 8 1 0.000010796 0.000009836 0.000126391 9 1 -0.000029920 -0.000017537 0.000005619 10 1 0.000039657 0.000130045 0.000073729 11 1 0.000008117 -0.000018255 0.000148469 12 1 0.000091194 -0.000009385 0.000335759 13 6 -0.000314218 -0.000154210 -0.000088448 14 1 0.000020303 -0.000033569 0.000040031 15 1 0.000152137 0.000070313 -0.000000650 16 1 0.000056706 0.000174953 0.000092710 17 6 0.000094152 -0.000071810 -0.000056149 18 1 -0.000003999 0.000042843 0.000051605 19 1 0.000003274 -0.000019280 -0.000023183 20 1 0.000021108 0.000038150 0.000002524 21 6 0.000162946 -0.000259886 0.000730250 22 1 0.000121001 -0.000002017 -0.000025951 23 1 0.000061323 -0.000087450 -0.000112937 24 1 0.000052919 0.000226983 -0.000133840 25 6 -0.000038237 -0.000103704 0.000088511 26 1 -0.000058931 0.000095983 -0.000029659 27 1 -0.000001467 -0.000015148 -0.000076815 28 6 -0.000023516 -0.000455853 -0.000108847 29 1 -0.000069116 -0.000001136 -0.000022557 30 1 -0.000021214 -0.000002530 0.000044136 31 6 -0.000141318 0.000402221 -0.000042145 32 1 -0.000049506 -0.000108263 -0.000015867 33 6 0.000024431 0.000476441 -0.000009032 34 6 0.000239242 0.000045969 0.000087531 35 1 -0.000176062 -0.000007667 0.000061701 36 1 0.000022139 0.000042081 0.000088356 37 1 -0.000027950 -0.000088180 -0.000175107 38 6 0.000218585 -0.000245527 0.000073352 39 1 0.000041402 0.000007564 -0.000017540 40 7 -0.000083118 0.000385826 -0.000281698 41 1 0.000133633 0.000028300 0.000271670 42 1 -0.000065138 -0.000248066 0.000149855 43 1 0.000073067 -0.000005835 -0.000008250 44 1 -0.000246504 0.000128907 0.000167290 45 1 -0.000025868 -0.000007535 0.000024423 46 6 -0.000091477 0.000096169 0.000091615 47 1 -0.000016336 0.000014813 -0.000073129 48 1 -0.000011272 -0.000017551 -0.000024026 49 6 -0.000041872 -0.000074956 0.000032498 50 6 -0.000048346 -0.000005125 0.000017666 51 1 -0.000056143 0.000047775 -0.000021061 52 1 -0.000001819 -0.000099825 -0.000015134 53 1 0.000082439 0.000072284 0.000051522 54 6 0.000037609 -0.000014773 0.000069223 55 1 -0.000049058 0.000017594 -0.000084849 56 6 -0.000032023 -0.000042835 -0.000132580 57 1 0.000000497 -0.000013629 -0.000030283 58 1 0.000056528 0.000020515 0.000121806 59 17 -0.000181975 0.000016498 0.000075363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730250 RMS 0.000146504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 20 Point Number: 205 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13809 NET REACTION COORDINATE UP TO THIS POINT = 28.58685 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.256874 0.217065 0.077548 2 6 0 -2.685515 0.234210 -0.510259 3 6 0 -2.250977 -1.115242 -0.228068 4 6 0 -2.833320 -2.196788 -1.019476 5 6 0 -4.324477 -2.269416 -0.510860 6 6 0 -4.993325 -0.917099 -0.640239 7 1 0 -2.869085 0.337760 -1.584928 8 1 0 -2.860220 -1.951626 -2.083629 9 1 0 -2.337423 -3.155643 -0.860864 10 1 0 -4.820737 -3.026649 -1.121943 11 1 0 -4.339907 -2.633284 0.520524 12 1 0 -5.097321 -0.659921 -1.700605 13 6 0 -4.876204 1.559117 -0.316805 14 1 0 -4.774227 1.761154 -1.386088 15 1 0 -5.944125 1.513447 -0.085368 16 1 0 -4.459528 2.397061 0.244455 17 6 0 -4.291909 0.065970 1.596863 18 1 0 -3.722452 0.854449 2.095477 19 1 0 -5.330064 0.154266 1.928912 20 1 0 -3.921647 -0.898574 1.952908 21 6 0 -1.396178 -1.464779 0.915977 22 1 0 -0.386965 -1.612085 0.494930 23 1 0 -1.318251 -0.689051 1.673942 24 1 0 -1.674153 -2.427889 1.350617 25 6 0 -1.825114 1.390526 -0.006959 26 1 0 -2.389726 2.314706 -0.138053 27 1 0 -1.619230 1.306915 1.063284 28 6 0 -0.499972 1.504155 -0.782896 29 1 0 0.085776 0.588957 -0.657110 30 1 0 -0.731328 1.577289 -1.854235 31 6 0 1.474674 2.638568 0.290044 32 1 0 1.977410 3.582544 0.498615 33 6 0 0.316343 2.711624 -0.383647 34 6 0 -0.237220 4.041560 -0.820866 35 1 0 -1.220308 4.247947 -0.381893 36 1 0 0.424001 4.860511 -0.534286 37 1 0 -0.362398 4.075409 -1.909454 38 6 0 2.219295 1.431332 0.775907 39 1 0 1.647020 0.508771 0.632873 40 7 0 -8.224337 -1.186765 0.510185 41 1 0 -8.689385 -1.692380 -0.236274 42 1 0 -8.370112 -1.726617 1.356962 43 1 0 -8.737972 -0.320066 0.630722 44 1 0 -6.013710 -0.975485 -0.226958 45 1 0 2.377252 1.532906 1.856531 46 6 0 3.584684 1.285325 0.076547 47 1 0 3.421750 1.170340 -0.999284 48 1 0 4.141167 2.222740 0.209475 49 6 0 4.426659 0.145063 0.593335 50 6 0 4.877136 0.260524 2.023089 51 1 0 4.058433 0.054308 2.721600 52 1 0 5.696530 -0.414648 2.267625 53 1 0 5.218461 1.279774 2.230180 54 6 0 4.744546 -0.870304 -0.226678 55 1 0 4.396671 -0.829098 -1.257414 56 6 0 5.571689 -2.060116 0.105926 57 1 0 5.088633 -2.983695 -0.216045 58 1 0 5.806356 -2.141378 1.165151 59 17 0 7.156723 -2.023073 -0.771151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3934578 0.0760399 0.0677843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.2172981089 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000008 0.000058 0.000019 Rot= 1.000000 -0.000002 -0.000003 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96677744 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13486304D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72993337D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004619 0.000141960 0.000142683 2 6 -0.000082611 0.000017213 0.000038313 3 6 0.000669188 -0.000120103 0.000691330 4 6 0.000079063 0.000158636 0.000116563 5 6 -0.000139644 0.000294324 0.000298329 6 6 -0.000170505 -0.000203467 0.000860209 7 1 0.000009261 0.000000260 -0.000188557 8 1 -0.000012365 -0.000007933 -0.000204144 9 1 0.000055783 -0.000062717 0.000026314 10 1 -0.000060491 -0.000188360 -0.000116464 11 1 -0.000000633 0.000019542 -0.000152179 12 1 -0.000170898 0.000012786 -0.000525049 13 6 0.000442815 0.000086371 0.000054280 14 1 0.000028461 0.000080735 0.000063680 15 1 -0.000221845 -0.000082556 0.000005312 16 1 -0.000150198 -0.000331073 -0.000190059 17 6 -0.000022158 -0.000012876 0.000252215 18 1 -0.000106031 -0.000273095 -0.000205771 19 1 0.000280806 0.000052180 -0.000040533 20 1 -0.000165677 0.000171375 -0.000054833 21 6 -0.000070250 0.000197403 -0.001490712 22 1 -0.000242386 -0.000093864 0.000048430 23 1 -0.000068368 0.000357273 0.000434483 24 1 -0.000065864 -0.000400485 0.000216308 25 6 0.000022418 0.000024327 -0.000391224 26 1 0.000099453 -0.000175035 0.000099906 27 1 0.000005843 0.000057370 0.000294433 28 6 0.000053279 0.000830115 0.000112214 29 1 0.000136620 -0.000034142 0.000068659 30 1 -0.000004305 -0.000024443 -0.000075732 31 6 0.000345474 -0.000594563 0.000191788 32 1 0.000090629 0.000194332 0.000030352 33 6 -0.000212904 -0.000678659 -0.000083281 34 6 -0.000417802 -0.000215994 -0.000045952 35 1 0.000208683 0.000013868 -0.000105220 36 1 0.000082061 0.000106249 0.000010396 37 1 0.000004301 0.000051921 0.000080980 38 6 -0.000632533 0.000350889 -0.000198019 39 1 -0.000071566 -0.000017500 0.000064733 40 7 0.000221714 0.000250362 0.000446080 41 1 -0.000134207 -0.000117834 -0.000202620 42 1 0.000022568 0.000067822 -0.000105428 43 1 -0.000046110 -0.000022237 -0.000003289 44 1 0.000455550 -0.000058991 -0.000320846 45 1 0.000052108 -0.000020004 0.000063687 46 6 0.000275503 0.000001833 -0.000014870 47 1 -0.000010575 0.000008105 -0.000000040 48 1 0.000055621 0.000007882 -0.000036128 49 6 -0.000123591 0.000148795 -0.000052182 50 6 -0.000262436 0.000101587 -0.000088688 51 1 0.000020492 0.000000516 0.000039958 52 1 0.000099275 -0.000177681 0.000091867 53 1 0.000089817 -0.000020155 -0.000038370 54 6 -0.000176364 0.000088245 -0.000060017 55 1 0.000100114 -0.000026748 0.000182308 56 6 -0.000125701 0.000046575 0.000017951 57 1 -0.000004799 -0.000010318 -0.000011833 58 1 0.000008863 0.000034139 -0.000057234 59 17 -0.000038330 -0.000004155 0.000015512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490712 RMS 0.000240464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 20 Point Number: 206 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14465 NET REACTION COORDINATE UP TO THIS POINT = 28.73150 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.255483 0.215060 0.077369 2 6 0 -2.684364 0.232613 -0.511578 3 6 0 -2.248947 -1.116486 -0.229028 4 6 0 -2.831614 -2.197652 -1.020611 5 6 0 -4.323018 -2.270998 -0.511962 6 6 0 -4.992356 -0.919268 -0.639964 7 1 0 -2.867995 0.335456 -1.586576 8 1 0 -2.858462 -1.952808 -2.085029 9 1 0 -2.335556 -3.156553 -0.861731 10 1 0 -4.818669 -3.028359 -1.124096 11 1 0 -4.338089 -2.636432 0.518660 12 1 0 -5.098803 -0.662375 -1.701263 13 6 0 -4.874493 1.557148 -0.316518 14 1 0 -4.764625 1.764791 -1.383776 15 1 0 -5.944416 1.507404 -0.093591 16 1 0 -4.464140 2.392938 0.251200 17 6 0 -4.289817 0.063387 1.596433 18 1 0 -3.708942 0.843269 2.093907 19 1 0 -5.325303 0.165674 1.930652 20 1 0 -3.932335 -0.905958 1.950957 21 6 0 -1.395566 -1.466165 0.913534 22 1 0 -0.386326 -1.613116 0.493614 23 1 0 -1.319592 -0.691043 1.673776 24 1 0 -1.672585 -2.430659 1.348078 25 6 0 -1.824699 1.389517 -0.008732 26 1 0 -2.390275 2.312719 -0.139399 27 1 0 -1.619424 1.307133 1.062398 28 6 0 -0.499241 1.504712 -0.783657 29 1 0 0.087447 0.589911 -0.657067 30 1 0 -0.729695 1.577187 -1.855351 31 6 0 1.474316 2.638138 0.290740 32 1 0 1.976804 3.582762 0.499086 33 6 0 0.316191 2.710673 -0.383771 34 6 0 -0.237604 4.040532 -0.821336 35 1 0 -1.219090 4.248759 -0.380633 36 1 0 0.425039 4.859749 -0.537142 37 1 0 -0.365100 4.073755 -1.909634 38 6 0 2.217558 1.431987 0.776759 39 1 0 1.645225 0.509340 0.634798 40 7 0 -8.222995 -1.177405 0.514971 41 1 0 -8.691118 -1.672165 -0.237327 42 1 0 -8.366542 -1.729789 1.354129 43 1 0 -8.735804 -0.312068 0.649707 44 1 0 -6.011803 -0.977514 -0.226850 45 1 0 2.376595 1.534059 1.857406 46 6 0 3.584008 1.286700 0.077343 47 1 0 3.420981 1.172317 -0.998602 48 1 0 4.140833 2.223791 0.210795 49 6 0 4.424730 0.145932 0.593657 50 6 0 4.874436 0.259800 2.023722 51 1 0 4.055646 0.054828 2.722301 52 1 0 5.692770 -0.416813 2.268836 53 1 0 5.217676 1.278357 2.230855 54 6 0 4.742640 -0.868649 -0.227109 55 1 0 4.396465 -0.826177 -1.258063 56 6 0 5.568700 -2.059213 0.104728 57 1 0 5.085587 -2.982098 -0.219208 58 1 0 5.802336 -2.141686 1.164103 59 17 0 7.155419 -2.022048 -0.770150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3935910 0.0760827 0.0678245 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.5147651514 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000055 -0.000029 -0.000014 Rot= 1.000000 -0.000027 -0.000006 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96679966 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13419412D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73050667D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050461 -0.000051705 -0.000126021 2 6 0.000027948 -0.000011783 -0.000041196 3 6 -0.000147195 0.000032074 -0.000154316 4 6 0.000048451 -0.000064907 -0.000014306 5 6 -0.000022623 -0.000099874 -0.000003604 6 6 0.000110312 0.000123555 -0.000147119 7 1 -0.000011762 0.000010386 0.000017973 8 1 -0.000014339 -0.000005478 -0.000067046 9 1 -0.000011472 -0.000003276 -0.000028158 10 1 0.000015831 0.000018527 0.000025450 11 1 0.000010089 0.000008148 -0.000014883 12 1 0.000044577 -0.000026852 0.000115469 13 6 -0.000012293 -0.000155526 -0.000020180 14 1 -0.000010309 -0.000002318 -0.000059635 15 1 0.000012382 0.000013512 -0.000026192 16 1 0.000021417 0.000053685 0.000090508 17 6 0.000063904 -0.000014249 -0.000061770 18 1 0.000065411 0.000076704 0.000042595 19 1 -0.000131790 0.000049342 0.000046171 20 1 0.000024677 -0.000124086 0.000014263 21 6 0.000116319 -0.000068064 0.000319633 22 1 0.000054288 -0.000005319 -0.000023042 23 1 0.000041542 -0.000064529 -0.000087969 24 1 0.000008830 0.000097097 -0.000081524 25 6 0.000070947 0.000002752 0.000182249 26 1 -0.000022629 0.000088658 -0.000030026 27 1 0.000003435 -0.000021831 -0.000121071 28 6 -0.000042472 -0.000117707 -0.000019370 29 1 -0.000034799 -0.000007357 -0.000010102 30 1 0.000004303 0.000000800 -0.000001944 31 6 -0.000207583 0.000167301 -0.000088078 32 1 -0.000036275 -0.000056606 -0.000009330 33 6 0.000078313 0.000173034 0.000049737 34 6 0.000073310 0.000108868 -0.000027398 35 1 -0.000032871 -0.000019669 0.000017798 36 1 -0.000068470 -0.000106835 -0.000049986 37 1 0.000014433 0.000004500 0.000050481 38 6 0.000254836 0.000054376 0.000099646 39 1 0.000015885 -0.000049700 -0.000011396 40 7 -0.000003409 0.000103568 0.000250708 41 1 -0.000006324 0.000077682 0.000003013 42 1 0.000027123 0.000168908 -0.000125935 43 1 0.000045304 -0.000185767 -0.000004309 44 1 -0.000024467 -0.000083051 0.000052515 45 1 -0.000024202 -0.000044454 -0.000049818 46 6 -0.000205955 -0.000073005 0.000004183 47 1 0.000012553 0.000017381 0.000037577 48 1 -0.000027626 0.000046497 0.000020398 49 6 -0.000033287 0.000035869 0.000047466 50 6 -0.000023018 0.000033837 -0.000038109 51 1 -0.000087140 0.000012695 0.000030217 52 1 0.000002353 -0.000096303 0.000002878 53 1 0.000084491 0.000013050 0.000010432 54 6 -0.000013712 -0.000030173 -0.000055037 55 1 -0.000014957 0.000017835 0.000012017 56 6 0.000031244 -0.000007634 0.000066461 57 1 0.000024091 -0.000005722 0.000012608 58 1 -0.000020391 -0.000015996 -0.000071773 59 17 -0.000167688 0.000009134 0.000048197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319633 RMS 0.000076925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt207 Step number 1 out of a maximum of 20 Point Number: 207 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13429 NET REACTION COORDINATE UP TO THIS POINT = 28.86580 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.253990 0.213366 0.077144 2 6 0 -2.683099 0.232656 -0.512003 3 6 0 -2.247118 -1.116585 -0.230946 4 6 0 -2.829336 -2.197916 -1.023094 5 6 0 -4.320227 -2.272206 -0.513471 6 6 0 -4.989981 -0.920465 -0.640415 7 1 0 -2.867188 0.336041 -1.586672 8 1 0 -2.857266 -1.952219 -2.087521 9 1 0 -2.332682 -3.156608 -0.865314 10 1 0 -4.816057 -3.029561 -1.125138 11 1 0 -4.334421 -2.638102 0.516925 12 1 0 -5.097362 -0.663026 -1.700749 13 6 0 -4.872821 1.555619 -0.316829 14 1 0 -4.751528 1.768856 -1.382166 15 1 0 -5.944900 1.501953 -0.106641 16 1 0 -4.471160 2.390104 0.260512 17 6 0 -4.288497 0.061578 1.596098 18 1 0 -3.694880 0.832811 2.093498 19 1 0 -5.322500 0.179912 1.932256 20 1 0 -3.944951 -0.913805 1.949002 21 6 0 -1.391907 -1.466743 0.911350 22 1 0 -0.382899 -1.611499 0.488986 23 1 0 -1.314919 -0.692519 1.671116 24 1 0 -1.667594 -2.431550 1.344493 25 6 0 -1.824604 1.390488 -0.008572 26 1 0 -2.391060 2.313453 -0.139850 27 1 0 -1.618430 1.307535 1.061613 28 6 0 -0.500064 1.505767 -0.784412 29 1 0 0.086821 0.591318 -0.658160 30 1 0 -0.730887 1.578510 -1.855874 31 6 0 1.472426 2.640826 0.290525 32 1 0 1.974535 3.585346 0.498931 33 6 0 0.315077 2.712895 -0.384968 34 6 0 -0.239226 4.042451 -0.822831 35 1 0 -1.216793 4.253637 -0.374491 36 1 0 0.427120 4.860530 -0.546553 37 1 0 -0.375298 4.072401 -1.909771 38 6 0 2.216222 1.434628 0.778208 39 1 0 1.643504 0.511843 0.637409 40 7 0 -8.217259 -1.174691 0.520233 41 1 0 -8.688467 -1.657576 -0.238170 42 1 0 -8.354624 -1.739526 1.352001 43 1 0 -8.731186 -0.312541 0.671502 44 1 0 -6.008852 -0.980905 -0.225003 45 1 0 2.374977 1.537446 1.858416 46 6 0 3.581556 1.287099 0.078697 47 1 0 3.418806 1.172975 -0.996901 48 1 0 4.138873 2.224073 0.211856 49 6 0 4.422286 0.145807 0.594671 50 6 0 4.871721 0.258236 2.024658 51 1 0 4.052139 0.054972 2.723034 52 1 0 5.688375 -0.420230 2.269818 53 1 0 5.217409 1.275786 2.231728 54 6 0 4.740803 -0.868413 -0.226645 55 1 0 4.394518 -0.825220 -1.257675 56 6 0 5.566701 -2.059420 0.105300 57 1 0 5.083044 -2.982141 -0.218408 58 1 0 5.800056 -2.142299 1.164476 59 17 0 7.152198 -2.023832 -0.769740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3932281 0.0761547 0.0678761 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.7325111436 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000149 0.000024 0.000004 Rot= 1.000000 -0.000029 -0.000008 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96680095 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13014130D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73172673D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106889 0.000213185 0.000002202 2 6 0.000048113 -0.000166346 0.000094690 3 6 0.000290407 -0.000052125 0.000281409 4 6 0.000040724 0.000183203 -0.000070667 5 6 0.000094596 0.000027195 -0.000030529 6 6 -0.000282029 -0.000395890 0.000414628 7 1 -0.000034577 0.000042060 -0.000092723 8 1 0.000017862 -0.000039017 0.000075726 9 1 0.000042143 -0.000015594 -0.000005540 10 1 -0.000046216 -0.000037767 -0.000081188 11 1 0.000016329 0.000008451 0.000030024 12 1 -0.000092521 0.000050060 -0.000296815 13 6 0.000274364 0.000313883 -0.000051882 14 1 -0.000069678 0.000019448 0.000218843 15 1 -0.000117518 -0.000035629 0.000065698 16 1 -0.000086060 -0.000320666 -0.000269168 17 6 -0.000059723 0.000147280 0.000322717 18 1 -0.000220866 -0.000227197 -0.000140676 19 1 0.000376308 -0.000115953 -0.000122619 20 1 -0.000006960 0.000126614 -0.000001272 21 6 0.000080757 -0.000042047 -0.000888263 22 1 -0.000180590 -0.000063417 0.000093560 23 1 -0.000036213 0.000338960 0.000381047 24 1 -0.000022076 -0.000203148 0.000125771 25 6 -0.000177094 -0.000110614 -0.000464937 26 1 0.000054744 -0.000097639 0.000097742 27 1 0.000032881 0.000015091 0.000314717 28 6 0.000174202 0.000423532 0.000044549 29 1 0.000087163 -0.000079391 0.000021568 30 1 -0.000032020 -0.000027820 -0.000064645 31 6 0.000217371 -0.000241619 0.000111647 32 1 0.000054576 0.000101390 0.000007011 33 6 -0.000120086 -0.000220430 -0.000073230 34 6 -0.000239305 -0.000274472 0.000181558 35 1 0.000029490 0.000011059 -0.000059599 36 1 0.000150974 0.000220948 0.000078001 37 1 -0.000013473 0.000019602 -0.000184831 38 6 -0.000409205 -0.000030412 -0.000201410 39 1 -0.000028088 0.000041989 0.000008649 40 7 -0.000148884 0.000400678 0.000071495 41 1 0.000078185 0.000020395 0.000333441 42 1 -0.000071667 -0.000028541 -0.000223610 43 1 0.000188288 -0.000252662 -0.000051304 44 1 0.000138381 0.000122881 -0.000184680 45 1 0.000038953 0.000045943 0.000175513 46 6 0.000276060 0.000138724 0.000162286 47 1 -0.000078102 -0.000035406 -0.000214869 48 1 0.000050742 -0.000030905 -0.000005108 49 6 -0.000091873 -0.000131101 -0.000152792 50 6 -0.000131078 0.000027563 0.000065499 51 1 -0.000010925 0.000054256 -0.000016987 52 1 0.000035044 -0.000131367 0.000024411 53 1 0.000097628 0.000132366 0.000083705 54 6 -0.000138053 0.000109738 0.000044680 55 1 0.000064154 -0.000042554 0.000083390 56 6 -0.000329538 -0.000011016 -0.000083265 57 1 -0.000043578 0.000022189 0.000031139 58 1 0.000014114 0.000022657 0.000076850 59 17 0.000146556 0.000059409 -0.000091556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888263 RMS 0.000172516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt208 Step number 1 out of a maximum of 20 Point Number: 208 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14712 NET REACTION COORDINATE UP TO THIS POINT = 29.01292 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.252234 0.211508 0.075695 2 6 0 -2.681270 0.230877 -0.513696 3 6 0 -2.244717 -1.117773 -0.231889 4 6 0 -2.826500 -2.198895 -1.024381 5 6 0 -4.317712 -2.274812 -0.514833 6 6 0 -4.988879 -0.923569 -0.641076 7 1 0 -2.865994 0.334202 -1.588487 8 1 0 -2.854273 -1.953232 -2.088653 9 1 0 -2.328993 -3.157281 -0.867116 10 1 0 -4.812810 -3.032332 -1.127260 11 1 0 -4.331249 -2.641167 0.515437 12 1 0 -5.097443 -0.666291 -1.702183 13 6 0 -4.872135 1.553421 -0.317643 14 1 0 -4.757150 1.764970 -1.383527 15 1 0 -5.943290 1.500210 -0.100576 16 1 0 -4.466587 2.387835 0.254958 17 6 0 -4.286158 0.059667 1.594997 18 1 0 -3.698365 0.834466 2.092167 19 1 0 -5.320206 0.170550 1.930699 20 1 0 -3.936117 -0.912843 1.948630 21 6 0 -1.390580 -1.466976 0.910360 22 1 0 -0.381185 -1.611908 0.490599 23 1 0 -1.315922 -0.692269 1.671544 24 1 0 -1.665868 -2.432441 1.343835 25 6 0 -1.823121 1.388796 -0.010580 26 1 0 -2.390220 2.311202 -0.140035 27 1 0 -1.616778 1.305961 1.060351 28 6 0 -0.498174 1.506702 -0.786009 29 1 0 0.089848 0.592526 -0.660395 30 1 0 -0.729013 1.579823 -1.857725 31 6 0 1.472699 2.641220 0.291163 32 1 0 1.974340 3.586141 0.500290 33 6 0 0.315571 2.713212 -0.384868 34 6 0 -0.239485 4.042795 -0.822205 35 1 0 -1.219695 4.251427 -0.378787 36 1 0 0.424199 4.862273 -0.540796 37 1 0 -0.370012 4.075379 -1.910192 38 6 0 2.215309 1.435253 0.778442 39 1 0 1.642530 0.512722 0.637425 40 7 0 -8.215744 -1.166051 0.526929 41 1 0 -8.690672 -1.644439 -0.231952 42 1 0 -8.354197 -1.734445 1.356155 43 1 0 -8.725679 -0.302533 0.682728 44 1 0 -6.007254 -0.982841 -0.225889 45 1 0 2.374119 1.538194 1.859065 46 6 0 3.581465 1.287996 0.079552 47 1 0 3.418670 1.174340 -0.996671 48 1 0 4.139439 2.224303 0.213874 49 6 0 4.419800 0.145640 0.595502 50 6 0 4.867433 0.256885 2.026542 51 1 0 4.046764 0.053525 2.723308 52 1 0 5.683169 -0.422425 2.272376 53 1 0 5.213247 1.274162 2.235588 54 6 0 4.737315 -0.867894 -0.226377 55 1 0 4.392704 -0.823241 -1.257622 56 6 0 5.561473 -2.059827 0.104028 57 1 0 5.077766 -2.981605 -0.222044 58 1 0 5.794103 -2.144765 1.163361 59 17 0 7.149937 -2.021934 -0.769365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3932128 0.0762135 0.0679279 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1929.9316516871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000050 -0.000022 0.000045 Rot= 1.000000 -0.000016 -0.000006 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96681554 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13293023D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73181497D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055989 -0.000129892 0.000047621 2 6 -0.000038501 0.000058742 -0.000083012 3 6 -0.000059431 0.000017187 -0.000209554 4 6 -0.000024052 -0.000074119 -0.000008363 5 6 0.000084138 0.000013856 -0.000055995 6 6 0.000293068 0.000110820 -0.000245940 7 1 0.000037306 -0.000014295 0.000035099 8 1 -0.000013160 0.000032651 -0.000009253 9 1 -0.000018538 -0.000027712 0.000024715 10 1 0.000023689 0.000040395 0.000028769 11 1 -0.000010683 -0.000002165 0.000008952 12 1 0.000045884 -0.000043039 0.000186293 13 6 -0.000219272 -0.000347174 -0.000043995 14 1 -0.000020459 -0.000024504 -0.000106469 15 1 0.000136908 0.000047370 -0.000025819 16 1 0.000091783 0.000232541 0.000178758 17 6 0.000153122 -0.000074821 -0.000148351 18 1 0.000070415 0.000127236 0.000049052 19 1 -0.000182583 -0.000004677 0.000011597 20 1 0.000032679 -0.000064235 -0.000016370 21 6 -0.000021518 -0.000030354 0.000441979 22 1 0.000150896 0.000012308 -0.000087290 23 1 0.000007908 -0.000194863 -0.000215902 24 1 -0.000005745 0.000114776 -0.000047285 25 6 0.000099561 -0.000024876 0.000207576 26 1 -0.000041339 0.000110152 -0.000042778 27 1 -0.000014295 -0.000030367 -0.000148732 28 6 -0.000098826 -0.000245708 -0.000094970 29 1 -0.000067166 0.000029755 -0.000030042 30 1 0.000026032 0.000006050 0.000101187 31 6 -0.000120028 0.000250844 -0.000025833 32 1 -0.000020698 -0.000078383 0.000000509 33 6 -0.000067029 0.000260752 -0.000058547 34 6 0.000192324 0.000127514 -0.000035129 35 1 -0.000015399 -0.000026741 0.000012519 36 1 -0.000126775 -0.000151901 -0.000022586 37 1 0.000012884 -0.000032128 0.000076872 38 6 0.000144391 -0.000027573 0.000157697 39 1 -0.000023300 -0.000035175 -0.000011516 40 7 -0.000084328 0.000100206 0.000088791 41 1 0.000067678 0.000105008 0.000194170 42 1 -0.000014978 0.000104237 -0.000149374 43 1 0.000085920 -0.000165862 -0.000013108 44 1 -0.000114837 -0.000019667 0.000075225 45 1 -0.000025178 -0.000027466 -0.000072220 46 6 -0.000199521 0.000076315 -0.000135856 47 1 0.000031197 0.000051193 0.000140823 48 1 0.000020227 0.000020139 -0.000013632 49 6 -0.000011678 0.000183186 0.000262109 50 6 -0.000067961 0.000009312 -0.000127103 51 1 -0.000107536 0.000005198 0.000051356 52 1 0.000061991 -0.000134678 0.000019406 53 1 0.000084757 0.000028558 -0.000021330 54 6 0.000049451 -0.000151049 -0.000139772 55 1 -0.000062260 0.000038039 -0.000070032 56 6 0.000294169 -0.000059873 0.000020880 57 1 0.000074009 -0.000030181 -0.000055871 58 1 0.000010169 0.000000477 -0.000029405 59 17 -0.000429499 -0.000041338 0.000179477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441979 RMS 0.000115196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 20 Point Number: 209 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13949 NET REACTION COORDINATE UP TO THIS POINT = 29.15240 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.251415 0.210008 0.075921 2 6 0 -2.681060 0.231013 -0.514174 3 6 0 -2.243302 -1.118171 -0.234053 4 6 0 -2.824948 -2.199549 -1.026085 5 6 0 -4.315231 -2.274822 -0.515368 6 6 0 -4.985813 -0.924164 -0.642273 7 1 0 -2.864409 0.334862 -1.589107 8 1 0 -2.853825 -1.954091 -2.090621 9 1 0 -2.327428 -3.158028 -0.868239 10 1 0 -4.810306 -3.032967 -1.127061 11 1 0 -4.328756 -2.640691 0.514989 12 1 0 -5.092542 -0.666877 -1.702961 13 6 0 -4.873041 1.550705 -0.317191 14 1 0 -4.768003 1.755921 -1.385802 15 1 0 -5.941677 1.501263 -0.089639 16 1 0 -4.460735 2.388654 0.248027 17 6 0 -4.284381 0.057037 1.594479 18 1 0 -3.712661 0.844622 2.091893 19 1 0 -5.322260 0.146595 1.928149 20 1 0 -3.914891 -0.908348 1.948436 21 6 0 -1.388036 -1.468729 0.907182 22 1 0 -0.378963 -1.612103 0.484267 23 1 0 -1.312140 -0.695296 1.668011 24 1 0 -1.662619 -2.434300 1.339750 25 6 0 -1.822931 1.388406 -0.009779 26 1 0 -2.390317 2.311112 -0.138538 27 1 0 -1.615708 1.303425 1.060017 28 6 0 -0.499637 1.507399 -0.787106 29 1 0 0.088703 0.593423 -0.664055 30 1 0 -0.731925 1.582678 -1.857896 31 6 0 1.470048 2.643299 0.292553 32 1 0 1.971023 3.587884 0.503235 33 6 0 0.313858 2.714669 -0.385384 34 6 0 -0.239774 4.043588 -0.823693 35 1 0 -1.226182 4.246683 -0.391053 36 1 0 0.416815 4.863563 -0.530767 37 1 0 -0.357930 4.078884 -1.912652 38 6 0 2.213215 1.436789 0.779736 39 1 0 1.640437 0.514141 0.637386 40 7 0 -8.212092 -1.160942 0.531567 41 1 0 -8.692760 -1.638610 -0.224223 42 1 0 -8.353403 -1.724574 1.363093 43 1 0 -8.715882 -0.293142 0.685232 44 1 0 -6.004977 -0.984858 -0.228309 45 1 0 2.371227 1.537992 1.860145 46 6 0 3.579480 1.290356 0.080920 47 1 0 3.417650 1.178889 -0.994888 48 1 0 4.137701 2.226555 0.216187 49 6 0 4.418501 0.146951 0.595708 50 6 0 4.865634 0.255543 2.026464 51 1 0 4.045295 0.051283 2.723508 52 1 0 5.681633 -0.423807 2.271925 53 1 0 5.211649 1.272265 2.236000 54 6 0 4.737629 -0.866231 -0.227351 55 1 0 4.392586 -0.820246 -1.258646 56 6 0 5.562270 -2.059058 0.103677 57 1 0 5.078256 -2.980542 -0.223310 58 1 0 5.793006 -2.143830 1.163252 59 17 0 7.147745 -2.024554 -0.768097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3930412 0.0762575 0.0679596 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.1965119601 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000082 0.000071 -0.000047 Rot= 1.000000 -0.000017 -0.000007 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96681204 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13550571D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73077807D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277783 0.000141585 -0.000316190 2 6 0.000140844 -0.000235087 0.000031439 3 6 -0.000017553 0.000041761 -0.000038383 4 6 0.000208046 -0.000010505 -0.000193507 5 6 0.000035244 -0.000355931 -0.000067802 6 6 -0.000431011 -0.000279285 0.000098033 7 1 -0.000104256 0.000054054 0.000019296 8 1 0.000015982 -0.000042785 0.000132304 9 1 -0.000031641 0.000096640 -0.000070786 10 1 -0.000028188 0.000059833 0.000020945 11 1 0.000025462 0.000001662 0.000086790 12 1 -0.000044793 0.000055354 -0.000147324 13 6 0.000314117 0.000577875 0.000098915 14 1 0.000007096 0.000054677 0.000221839 15 1 -0.000203424 -0.000074168 0.000014474 16 1 -0.000229090 -0.000491326 -0.000354171 17 6 -0.000220094 0.000202076 0.000383619 18 1 -0.000163005 -0.000323146 -0.000057939 19 1 0.000506213 0.000026700 -0.000084460 20 1 -0.000111486 0.000092948 0.000037212 21 6 0.000330077 -0.000054274 -0.000476342 22 1 -0.000194480 -0.000045534 0.000153874 23 1 0.000068043 0.000295277 0.000314111 24 1 0.000002770 -0.000141298 0.000031178 25 6 -0.000191088 0.000030393 -0.000425535 26 1 0.000068351 -0.000097363 0.000129423 27 1 0.000059699 0.000034629 0.000330973 28 6 0.000198398 0.000311594 0.000115914 29 1 0.000092857 -0.000074158 0.000014510 30 1 -0.000067521 -0.000034222 -0.000169888 31 6 -0.000072372 -0.000334136 0.000052257 32 1 0.000030758 0.000111359 -0.000002348 33 6 0.000263509 -0.000281646 0.000235783 34 6 -0.000575106 -0.000118551 0.000031043 35 1 0.000086029 0.000009277 -0.000070902 36 1 0.000249793 0.000281020 0.000001803 37 1 -0.000002228 0.000110618 -0.000156596 38 6 -0.000177996 -0.000065756 -0.000294456 39 1 0.000057213 0.000097211 -0.000017268 40 7 -0.000258909 0.000511603 -0.000135092 41 1 0.000134785 0.000087293 0.000197435 42 1 -0.000016361 -0.000146500 0.000127967 43 1 0.000199483 -0.000303755 -0.000065403 44 1 0.000037944 0.000090687 -0.000059207 45 1 0.000039978 0.000078506 0.000202301 46 6 0.000241729 -0.000041172 0.000398981 47 1 -0.000100176 -0.000109886 -0.000339903 48 1 -0.000023491 -0.000056671 0.000074154 49 6 0.000002928 -0.000524858 -0.000543754 50 6 0.000012503 -0.000018717 0.000183778 51 1 -0.000101677 0.000062273 -0.000016075 52 1 -0.000013305 -0.000100850 -0.000063845 53 1 0.000137616 0.000259463 0.000157435 54 6 -0.000196077 0.000359524 0.000350809 55 1 0.000115312 -0.000093591 0.000045368 56 6 -0.000913502 0.000122750 -0.000083144 57 1 -0.000138248 0.000075162 0.000188830 58 1 0.000008486 -0.000038504 0.000091507 59 17 0.000658032 0.000159875 -0.000323978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913502 RMS 0.000215521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 20 Point Number: 210 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14631 NET REACTION COORDINATE UP TO THIS POINT = 29.29872 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.250263 0.207695 0.074834 2 6 0 -2.679539 0.230146 -0.516020 3 6 0 -2.241611 -1.118649 -0.235725 4 6 0 -2.823090 -2.200239 -1.027860 5 6 0 -4.313414 -2.278570 -0.515830 6 6 0 -4.986209 -0.928033 -0.641889 7 1 0 -2.865262 0.334553 -1.590313 8 1 0 -2.852946 -1.953169 -2.091655 9 1 0 -2.324369 -3.158136 -0.872071 10 1 0 -4.808608 -3.036676 -1.127074 11 1 0 -4.324932 -2.644621 0.514781 12 1 0 -5.094710 -0.670977 -1.702683 13 6 0 -4.873201 1.548594 -0.317642 14 1 0 -4.768320 1.754804 -1.385581 15 1 0 -5.941975 1.497578 -0.089710 16 1 0 -4.461320 2.385323 0.247163 17 6 0 -4.282665 0.055389 1.594204 18 1 0 -3.710174 0.841217 2.091888 19 1 0 -5.319064 0.146410 1.928271 20 1 0 -3.914711 -0.910175 1.948651 21 6 0 -1.385221 -1.468147 0.906002 22 1 0 -0.376057 -1.611791 0.484778 23 1 0 -1.309864 -0.693773 1.666591 24 1 0 -1.659517 -2.433814 1.339376 25 6 0 -1.822328 1.388422 -0.011772 26 1 0 -2.390024 2.310594 -0.139666 27 1 0 -1.615129 1.304173 1.058804 28 6 0 -0.498250 1.508117 -0.788176 29 1 0 0.090649 0.594255 -0.664832 30 1 0 -0.729938 1.582946 -1.859544 31 6 0 1.470337 2.643082 0.292563 32 1 0 1.971077 3.588023 0.503767 33 6 0 0.314492 2.714958 -0.385463 34 6 0 -0.240862 4.044259 -0.824928 35 1 0 -1.228496 4.246250 -0.395146 36 1 0 0.415110 4.865724 -0.530679 37 1 0 -0.355849 4.080631 -1.914497 38 6 0 2.212991 1.436515 0.779517 39 1 0 1.640594 0.514206 0.636346 40 7 0 -8.211540 -1.151926 0.536819 41 1 0 -8.691415 -1.623312 -0.222356 42 1 0 -8.353868 -1.722249 1.363985 43 1 0 -8.712552 -0.284324 0.696623 44 1 0 -6.004625 -0.987302 -0.225982 45 1 0 2.370127 1.538691 1.860601 46 6 0 3.580311 1.289855 0.082715 47 1 0 3.419272 1.178642 -0.993874 48 1 0 4.138709 2.225350 0.220354 49 6 0 4.417198 0.145438 0.597385 50 6 0 4.863719 0.253452 2.029174 51 1 0 4.041671 0.049003 2.724456 52 1 0 5.678826 -0.427014 2.274088 53 1 0 5.210014 1.270327 2.240625 54 6 0 4.734011 -0.866969 -0.225920 55 1 0 4.390380 -0.820011 -1.257653 56 6 0 5.556335 -2.060482 0.102995 57 1 0 5.072270 -2.981062 -0.225815 58 1 0 5.787618 -2.148314 1.162364 59 17 0 7.146751 -2.021047 -0.768384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3930466 0.0762917 0.0679944 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.1385984631 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000039 -0.000056 0.000043 Rot= 1.000000 -0.000008 -0.000005 0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96682570 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13515650D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73232987D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132952 0.000003256 0.000028283 2 6 -0.000107055 -0.000119399 0.000169582 3 6 0.000292702 -0.000019689 0.000193545 4 6 -0.000119876 0.000075776 0.000056426 5 6 0.000070690 0.000161838 0.000121782 6 6 0.000291805 0.000048640 0.000157164 7 1 0.000022488 -0.000008870 -0.000106270 8 1 -0.000034884 -0.000045819 -0.000093413 9 1 0.000057661 -0.000037942 0.000017925 10 1 0.000008501 -0.000078253 -0.000070116 11 1 -0.000005279 0.000065321 -0.000098013 12 1 -0.000017211 0.000002497 -0.000018432 13 6 0.000005607 -0.000370464 -0.000009991 14 1 -0.000009380 0.000042234 -0.000116830 15 1 -0.000006088 -0.000022144 -0.000030867 16 1 0.000040718 0.000164217 0.000148825 17 6 0.000192906 -0.000135051 -0.000224219 18 1 0.000136053 0.000099902 0.000020725 19 1 -0.000252975 0.000079117 0.000061442 20 1 -0.000036536 -0.000079356 -0.000010756 21 6 -0.000171778 -0.000031316 -0.000348293 22 1 0.000019077 -0.000031556 -0.000073577 23 1 -0.000008642 0.000067671 0.000097638 24 1 -0.000010869 0.000066161 -0.000026888 25 6 0.000100433 -0.000247509 0.000130211 26 1 -0.000067517 0.000102694 -0.000039883 27 1 -0.000027467 -0.000030177 -0.000099591 28 6 -0.000011865 -0.000081014 -0.000134668 29 1 -0.000064155 0.000006306 0.000008763 30 1 0.000003230 0.000001884 0.000077639 31 6 0.000096058 0.000181270 0.000032223 32 1 -0.000019195 -0.000078263 -0.000009661 33 6 -0.000320121 0.000351607 -0.000233976 34 6 0.000450777 0.000027461 0.000162286 35 1 0.000042500 -0.000009727 0.000045629 36 1 -0.000217224 -0.000250397 -0.000075005 37 1 0.000008364 -0.000055289 0.000038633 38 6 0.000088608 0.000159615 0.000242166 39 1 -0.000061207 -0.000087988 0.000026126 40 7 0.000378659 0.000089300 0.000497814 41 1 -0.000241719 -0.000101571 -0.000321415 42 1 0.000018888 0.000129386 -0.000065526 43 1 -0.000102522 0.000027322 0.000006102 44 1 0.000078779 -0.000035911 -0.000019706 45 1 -0.000045253 -0.000093324 -0.000153903 46 6 -0.000133894 0.000012021 -0.000018213 47 1 0.000028041 0.000056366 0.000045039 48 1 0.000040734 0.000049596 -0.000042396 49 6 -0.000150703 0.000424038 0.000390077 50 6 -0.000206658 0.000092626 -0.000123176 51 1 0.000074756 0.000054047 -0.000022054 52 1 0.000026275 -0.000107819 0.000045387 53 1 0.000027046 -0.000133831 -0.000032870 54 6 0.000003345 -0.000243050 -0.000385116 55 1 -0.000015078 0.000028645 0.000090337 56 6 0.000511188 -0.000009577 -0.000073266 57 1 0.000121074 -0.000043702 -0.000119536 58 1 0.000024197 0.000028287 -0.000017701 59 17 -0.000663059 -0.000110092 0.000303557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663059 RMS 0.000153558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 20 Point Number: 211 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13332 NET REACTION COORDINATE UP TO THIS POINT = 29.43204 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.249630 0.206525 0.074569 2 6 0 -2.679264 0.228421 -0.516070 3 6 0 -2.240043 -1.119918 -0.236520 4 6 0 -2.821486 -2.200914 -1.029216 5 6 0 -4.311010 -2.278975 -0.517311 6 6 0 -4.983722 -0.929042 -0.642488 7 1 0 -2.863933 0.332318 -1.591061 8 1 0 -2.851302 -1.954695 -2.093534 9 1 0 -2.322154 -3.158979 -0.873476 10 1 0 -4.805266 -3.037440 -1.129762 11 1 0 -4.322529 -2.646082 0.512563 12 1 0 -5.093749 -0.671544 -1.703309 13 6 0 -4.872357 1.546900 -0.317678 14 1 0 -4.756122 1.760313 -1.383255 15 1 0 -5.943492 1.490463 -0.102281 16 1 0 -4.469664 2.382329 0.257538 17 6 0 -4.280493 0.053258 1.593077 18 1 0 -3.692612 0.828750 2.089813 19 1 0 -5.315057 0.162466 1.929913 20 1 0 -3.928771 -0.919467 1.944892 21 6 0 -1.384447 -1.469550 0.903599 22 1 0 -0.375056 -1.611263 0.481148 23 1 0 -1.310092 -0.696198 1.665910 24 1 0 -1.657181 -2.435848 1.335774 25 6 0 -1.822694 1.386472 -0.012067 26 1 0 -2.391804 2.308321 -0.140516 27 1 0 -1.615544 1.302176 1.058112 28 6 0 -0.498975 1.507706 -0.788845 29 1 0 0.090232 0.594375 -0.665216 30 1 0 -0.731001 1.582465 -1.859713 31 6 0 1.468769 2.644738 0.292504 32 1 0 1.969499 3.589398 0.503144 33 6 0 0.312908 2.715783 -0.386457 34 6 0 -0.240341 4.043921 -0.825001 35 1 0 -1.224795 4.249162 -0.389040 36 1 0 0.418097 4.863817 -0.536623 37 1 0 -0.363276 4.077036 -1.913956 38 6 0 2.211410 1.438426 0.780891 39 1 0 1.638929 0.515696 0.638363 40 7 0 -8.209055 -1.144964 0.541815 41 1 0 -8.697469 -1.603503 -0.222262 42 1 0 -8.347016 -1.727687 1.361098 43 1 0 -8.709259 -0.278709 0.719444 44 1 0 -6.001900 -0.989601 -0.226630 45 1 0 2.367925 1.540183 1.861337 46 6 0 3.578559 1.291787 0.083768 47 1 0 3.417857 1.181443 -0.992649 48 1 0 4.137533 2.227121 0.221217 49 6 0 4.415236 0.146799 0.597910 50 6 0 4.860316 0.252660 2.029491 51 1 0 4.037848 0.052543 2.724479 52 1 0 5.672191 -0.430787 2.276544 53 1 0 5.210406 1.267372 2.241363 54 6 0 4.734023 -0.865255 -0.226924 55 1 0 4.389700 -0.816361 -1.257995 56 6 0 5.557393 -2.059584 0.101460 57 1 0 5.073738 -2.979626 -0.229859 58 1 0 5.785605 -2.147707 1.161265 59 17 0 7.145043 -2.022236 -0.767089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3930178 0.0763337 0.0680282 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.5042713635 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000049 0.000009 -0.000022 Rot= 1.000000 -0.000032 -0.000006 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96682832 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13437414D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73117765D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438189 -0.000181849 -0.000258071 2 6 0.000001024 -0.000101081 -0.000345565 3 6 -0.000335820 0.000086348 -0.000426212 4 6 0.000381368 -0.000283451 -0.000242201 5 6 -0.000016135 -0.000389944 -0.000265574 6 6 -0.000387834 -0.000012572 -0.000217273 7 1 -0.000022545 0.000021436 0.000193442 8 1 -0.000000801 0.000024860 0.000140427 9 1 -0.000119551 0.000152221 -0.000018922 10 1 0.000000719 0.000192217 0.000162290 11 1 -0.000036031 -0.000010705 0.000106731 12 1 0.000075801 -0.000010630 0.000142864 13 6 0.000107535 0.000394096 0.000203434 14 1 -0.000055400 -0.000016909 0.000035085 15 1 0.000012546 0.000046280 -0.000006766 16 1 -0.000149911 -0.000291970 -0.000236665 17 6 -0.000290464 0.000038452 0.000265327 18 1 -0.000107502 -0.000067411 0.000005903 19 1 0.000260131 -0.000040238 0.000004143 20 1 0.000001909 0.000058702 0.000009547 21 6 0.000538766 0.000086670 0.000407888 22 1 -0.000136874 0.000003210 0.000124728 23 1 0.000058498 -0.000090040 -0.000121238 24 1 -0.000011072 -0.000144881 0.000019710 25 6 -0.000094784 0.000397244 -0.000165510 26 1 0.000125879 -0.000098006 0.000099429 27 1 0.000065992 0.000022990 0.000124654 28 6 -0.000019599 0.000221858 0.000204024 29 1 0.000110924 -0.000056737 -0.000019829 30 1 -0.000040703 -0.000008861 -0.000172667 31 6 -0.000272129 -0.000362792 -0.000068243 32 1 0.000044208 0.000140416 0.000017266 33 6 0.000690532 -0.000630159 0.000432332 34 6 -0.000887071 0.000097342 -0.000438899 35 1 0.000027949 0.000008358 -0.000040737 36 1 0.000322924 0.000340450 0.000034337 37 1 0.000061699 0.000133534 0.000115922 38 6 -0.000165832 0.000008397 -0.000349318 39 1 0.000034510 0.000073375 -0.000040053 40 7 -0.001009294 0.000499470 -0.000489743 41 1 0.000546906 0.000500412 0.000900285 42 1 -0.000008580 0.000029231 -0.000108914 43 1 0.000539810 -0.000896095 -0.000189252 44 1 -0.000052408 0.000027812 0.000052554 45 1 0.000074206 0.000073471 0.000284807 46 6 0.000036031 -0.000055112 0.000195703 47 1 -0.000059247 -0.000020322 -0.000138265 48 1 -0.000012461 -0.000012612 0.000040600 49 6 0.000171765 -0.000671654 -0.000561917 50 6 0.000101232 -0.000040809 0.000065191 51 1 -0.000354376 -0.000073224 0.000157724 52 1 0.000074802 -0.000168821 -0.000061546 53 1 0.000216390 0.000358405 0.000030552 54 6 -0.000179670 0.000472568 0.000582857 55 1 0.000069983 -0.000086414 -0.000167207 56 6 -0.000842443 0.000231903 -0.000068531 57 1 -0.000124372 0.000037243 0.000181673 58 1 0.000076784 -0.000093221 0.000111083 59 17 0.000523899 0.000137548 -0.000233394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009294 RMS 0.000271769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 20 Point Number: 212 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14460 NET REACTION COORDINATE UP TO THIS POINT = 29.57664 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.247729 0.203680 0.074914 2 6 0 -2.678301 0.228852 -0.517830 3 6 0 -2.238475 -1.119314 -0.238062 4 6 0 -2.819166 -2.201081 -1.030704 5 6 0 -4.309483 -2.281365 -0.519077 6 6 0 -4.984139 -0.931271 -0.641668 7 1 0 -2.864737 0.333044 -1.591988 8 1 0 -2.849555 -1.953418 -2.094320 9 1 0 -2.319159 -3.158351 -0.875803 10 1 0 -4.803581 -3.038775 -1.132087 11 1 0 -4.320855 -2.650077 0.510335 12 1 0 -5.096054 -0.673151 -1.701417 13 6 0 -4.871501 1.544773 -0.316489 14 1 0 -4.745376 1.763340 -1.380231 15 1 0 -5.944509 1.484468 -0.112281 16 1 0 -4.476528 2.378301 0.266023 17 6 0 -4.281155 0.049082 1.593732 18 1 0 -3.682431 0.815267 2.092254 19 1 0 -5.313561 0.172367 1.930907 20 1 0 -3.943315 -0.929043 1.943968 21 6 0 -1.380720 -1.467991 0.902955 22 1 0 -0.371361 -1.607470 0.480595 23 1 0 -1.306637 -0.694480 1.664039 24 1 0 -1.651498 -2.435117 1.335394 25 6 0 -1.822304 1.389105 -0.014257 26 1 0 -2.391051 2.310597 -0.143769 27 1 0 -1.615386 1.305954 1.056153 28 6 0 -0.497512 1.508905 -0.789480 29 1 0 0.091933 0.595633 -0.664459 30 1 0 -0.727809 1.582329 -1.861140 31 6 0 1.469648 2.645129 0.292194 32 1 0 1.970359 3.590291 0.502226 33 6 0 0.314752 2.716166 -0.387398 34 6 0 -0.241704 4.045551 -0.826864 35 1 0 -1.218845 4.256813 -0.378265 36 1 0 0.425081 4.865053 -0.552489 37 1 0 -0.377795 4.074943 -1.913706 38 6 0 2.211128 1.439272 0.781628 39 1 0 1.638490 0.516807 0.639795 40 7 0 -8.209558 -1.141062 0.545316 41 1 0 -8.690837 -1.594083 -0.222493 42 1 0 -8.348823 -1.730172 1.359258 43 1 0 -8.709279 -0.277961 0.727018 44 1 0 -6.000783 -0.991164 -0.221135 45 1 0 2.367846 1.542710 1.862602 46 6 0 3.578612 1.291942 0.085103 47 1 0 3.417644 1.182451 -0.991605 48 1 0 4.137781 2.226977 0.223247 49 6 0 4.414516 0.146041 0.598632 50 6 0 4.860493 0.251303 2.030681 51 1 0 4.036524 0.050857 2.725628 52 1 0 5.671619 -0.433803 2.276303 53 1 0 5.212478 1.266214 2.242109 54 6 0 4.730723 -0.865382 -0.226104 55 1 0 4.387340 -0.816838 -1.258099 56 6 0 5.552234 -2.060096 0.101642 57 1 0 5.068246 -2.979743 -0.230065 58 1 0 5.781768 -2.150370 1.161248 59 17 0 7.142781 -2.021393 -0.766753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3928481 0.0763672 0.0680552 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.4128676630 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000098 -0.000013 -0.000001 Rot= 1.000000 -0.000017 -0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96682596 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13062422D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73351805D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327558 0.000217499 -0.000066853 2 6 0.000207979 -0.000006370 0.000327878 3 6 0.000329474 -0.000065558 0.000278115 4 6 -0.000152201 0.000191341 0.000080923 5 6 0.000015932 0.000054384 -0.000012048 6 6 0.000302074 -0.000227638 0.000331758 7 1 -0.000045748 -0.000013133 -0.000080777 8 1 0.000009092 -0.000011153 -0.000116022 9 1 0.000035554 -0.000104647 0.000041164 10 1 -0.000040951 -0.000050316 -0.000069836 11 1 0.000035412 0.000008791 0.000026493 12 1 -0.000108723 0.000092797 -0.000250386 13 6 0.000283173 0.000090981 -0.000216117 14 1 -0.000141830 -0.000013674 0.000229320 15 1 -0.000006193 -0.000004921 0.000097160 16 1 0.000011381 -0.000086922 -0.000087532 17 6 0.000365264 0.000129863 0.000066269 18 1 -0.000169745 -0.000063497 -0.000065823 19 1 -0.000015781 -0.000056071 -0.000023795 20 1 0.000115652 0.000009041 0.000016978 21 6 -0.000212399 -0.000233688 -0.000543568 22 1 -0.000013223 -0.000060094 -0.000063129 23 1 -0.000065720 0.000258700 0.000294534 24 1 -0.000011366 0.000130993 -0.000054749 25 6 -0.000060773 -0.000381375 -0.000141719 26 1 -0.000076345 0.000046126 -0.000014940 27 1 -0.000025687 -0.000014059 0.000096983 28 6 0.000010739 -0.000174682 -0.000110393 29 1 -0.000097474 -0.000022317 0.000006712 30 1 -0.000019909 0.000017066 0.000031031 31 6 0.000001205 0.000282747 -0.000032926 32 1 0.000006146 -0.000061582 0.000013497 33 6 -0.000557526 0.000612192 -0.000304027 34 6 0.000714046 -0.000173753 0.000418584 35 1 -0.000081936 -0.000016188 0.000027182 36 1 -0.000208377 -0.000188203 0.000061844 37 1 -0.000058222 -0.000108500 -0.000235820 38 6 0.000243845 0.000032216 0.000224099 39 1 -0.000020052 -0.000043080 -0.000017566 40 7 0.001225082 0.000127628 0.000924602 41 1 -0.000756612 -0.000553757 -0.001090291 42 1 -0.000011362 -0.000069753 0.000173295 43 1 -0.000387483 0.000622241 0.000095645 44 1 0.000118149 -0.000072532 -0.000219833 45 1 -0.000026076 -0.000054117 -0.000132044 46 6 -0.000057649 -0.000028653 0.000072306 47 1 0.000018850 -0.000029900 0.000005990 48 1 0.000022636 0.000008112 0.000030991 49 6 -0.000257155 0.000444207 0.000287767 50 6 -0.000340921 -0.000012328 0.000067425 51 1 0.000303890 0.000177825 -0.000225897 52 1 -0.000015082 -0.000047236 0.000011517 53 1 -0.000013428 -0.000121336 0.000034842 54 6 0.000046173 -0.000332195 -0.000465921 55 1 0.000057289 0.000033473 0.000243216 56 6 0.000157059 -0.000116638 0.000011536 57 1 0.000016981 -0.000001236 -0.000012843 58 1 -0.000036488 0.000033876 -0.000050764 59 17 -0.000233081 -0.000000994 0.000075960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225082 RMS 0.000241842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 20 Point Number: 213 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13284 NET REACTION COORDINATE UP TO THIS POINT = 29.70948 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.246607 0.203093 0.073849 2 6 0 -2.676876 0.227687 -0.517807 3 6 0 -2.236209 -1.120504 -0.239487 4 6 0 -2.816702 -2.202017 -1.032629 5 6 0 -4.306007 -2.282624 -0.519223 6 6 0 -4.980685 -0.933069 -0.642661 7 1 0 -2.863257 0.332539 -1.592143 8 1 0 -2.848133 -1.954728 -2.096542 9 1 0 -2.316047 -3.159303 -0.878141 10 1 0 -4.800401 -3.041129 -1.130838 11 1 0 -4.315629 -2.649929 0.510758 12 1 0 -5.092435 -0.675142 -1.703030 13 6 0 -4.871055 1.543456 -0.316986 14 1 0 -4.754752 1.758579 -1.381947 15 1 0 -5.942272 1.484322 -0.102667 16 1 0 -4.470498 2.378103 0.259022 17 6 0 -4.278004 0.049449 1.592892 18 1 0 -3.687629 0.822348 2.090114 19 1 0 -5.311653 0.162290 1.930096 20 1 0 -3.929736 -0.924415 1.944662 21 6 0 -1.378820 -1.469306 0.900523 22 1 0 -0.369571 -1.608381 0.477959 23 1 0 -1.305623 -0.696076 1.663077 24 1 0 -1.649384 -2.436635 1.332057 25 6 0 -1.821389 1.387055 -0.013632 26 1 0 -2.391121 2.308501 -0.140980 27 1 0 -1.613209 1.302625 1.056604 28 6 0 -0.498025 1.509781 -0.790814 29 1 0 0.092102 0.596725 -0.667980 30 1 0 -0.730359 1.584959 -1.861845 31 6 0 1.468313 2.646893 0.291951 32 1 0 1.968911 3.591851 0.502636 33 6 0 0.313426 2.717848 -0.388051 34 6 0 -0.241669 4.046308 -0.826672 35 1 0 -1.221954 4.254140 -0.383054 36 1 0 0.420947 4.866065 -0.545928 37 1 0 -0.372357 4.078002 -1.914594 38 6 0 2.209731 1.440803 0.781905 39 1 0 1.636756 0.518407 0.639683 40 7 0 -8.204083 -1.136169 0.549824 41 1 0 -8.696371 -1.584949 -0.216888 42 1 0 -8.341034 -1.726088 1.363949 43 1 0 -8.700038 -0.270532 0.737425 44 1 0 -5.998030 -0.994479 -0.225213 45 1 0 2.365708 1.543494 1.862648 46 6 0 3.577151 1.292339 0.086258 47 1 0 3.417379 1.183279 -0.990564 48 1 0 4.136966 2.226821 0.225581 49 6 0 4.411291 0.145752 0.599622 50 6 0 4.856320 0.249586 2.031730 51 1 0 4.032576 0.051843 2.726070 52 1 0 5.665763 -0.436900 2.278362 53 1 0 5.210194 1.263273 2.243575 54 6 0 4.728003 -0.865453 -0.225882 55 1 0 4.385536 -0.815387 -1.257488 56 6 0 5.549082 -2.060631 0.101135 57 1 0 5.065021 -2.979856 -0.231744 58 1 0 5.777628 -2.151929 1.160784 59 17 0 7.139645 -2.021056 -0.766255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3927130 0.0764467 0.0681174 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.7970460532 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000101 0.000009 0.000041 Rot= 1.000000 -0.000012 -0.000009 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96684897 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13260134D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73271307D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158042 -0.000073150 0.000128182 2 6 0.000007679 -0.000053866 -0.000116551 3 6 -0.000031971 0.000065147 -0.000169262 4 6 0.000126451 -0.000010743 -0.000058109 5 6 0.000115436 -0.000019148 0.000014799 6 6 -0.000111009 -0.000073827 -0.000207870 7 1 0.000016545 -0.000007695 0.000021425 8 1 0.000020007 0.000022287 0.000069807 9 1 -0.000031326 0.000026156 0.000011882 10 1 -0.000038566 0.000020913 -0.000015347 11 1 -0.000033765 0.000000409 0.000011647 12 1 0.000054874 -0.000004085 0.000029678 13 6 -0.000176994 -0.000252824 -0.000044976 14 1 -0.000013943 -0.000009526 -0.000149212 15 1 0.000020103 0.000087089 0.000022783 16 1 0.000088793 0.000160472 0.000132954 17 6 -0.000013988 -0.000033951 -0.000028132 18 1 0.000013654 0.000099423 0.000036015 19 1 0.000004491 -0.000048406 -0.000013369 20 1 0.000063881 -0.000036255 -0.000021600 21 6 0.000058359 0.000067899 0.000171636 22 1 0.000069898 -0.000032424 -0.000014507 23 1 -0.000005268 -0.000109329 -0.000102838 24 1 -0.000008484 -0.000041221 0.000018753 25 6 0.000005377 0.000115459 -0.000000226 26 1 0.000017785 -0.000061655 0.000030085 27 1 0.000002265 -0.000005418 -0.000029054 28 6 0.000005547 0.000029339 0.000026181 29 1 0.000012518 0.000007070 -0.000032905 30 1 -0.000010511 -0.000015590 -0.000004792 31 6 -0.000020758 -0.000003036 0.000036053 32 1 0.000009297 0.000013967 0.000007277 33 6 0.000081536 -0.000207337 0.000044574 34 6 -0.000204690 0.000016269 -0.000149882 35 1 -0.000066830 0.000029727 -0.000036518 36 1 0.000123842 0.000142744 0.000090903 37 1 0.000000807 -0.000025799 0.000043999 38 6 -0.000134597 -0.000106327 -0.000086775 39 1 -0.000005492 0.000038649 -0.000012117 40 7 -0.000489973 0.000220926 -0.000376867 41 1 0.000359210 0.000238223 0.000618497 42 1 -0.000033894 -0.000066478 -0.000073651 43 1 0.000228247 -0.000269992 -0.000058542 44 1 -0.000094759 0.000045396 0.000083476 45 1 0.000011038 0.000042710 0.000105233 46 6 -0.000039930 0.000176675 0.000010147 47 1 -0.000045598 0.000022437 -0.000055876 48 1 0.000062340 0.000006949 -0.000014335 49 6 0.000035798 -0.000143657 0.000047149 50 6 0.000053597 0.000014485 -0.000127838 51 1 -0.000251297 -0.000014479 0.000138638 52 1 0.000056626 -0.000147895 -0.000020068 53 1 0.000124647 0.000183820 0.000044792 54 6 -0.000018022 0.000056415 0.000123771 55 1 -0.000048030 0.000014443 -0.000146214 56 6 -0.000007003 -0.000112646 0.000024852 57 1 0.000023703 0.000011305 -0.000007276 58 1 0.000001832 0.000021813 0.000004447 59 17 -0.000097530 -0.000011858 0.000025076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618497 RMS 0.000111306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 20 Point Number: 214 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13333 NET REACTION COORDINATE UP TO THIS POINT = 29.84280 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.245566 0.201933 0.073654 2 6 0 -2.676418 0.227595 -0.519133 3 6 0 -2.235760 -1.120496 -0.240440 4 6 0 -2.816018 -2.202017 -1.032982 5 6 0 -4.305593 -2.282853 -0.519516 6 6 0 -4.981117 -0.933459 -0.643379 7 1 0 -2.862055 0.332656 -1.593527 8 1 0 -2.847604 -1.954425 -2.096557 9 1 0 -2.315422 -3.159078 -0.878699 10 1 0 -4.799528 -3.041441 -1.131689 11 1 0 -4.316410 -2.649988 0.510314 12 1 0 -5.090625 -0.676140 -1.703531 13 6 0 -4.872286 1.541445 -0.317419 14 1 0 -4.768496 1.747843 -1.386416 15 1 0 -5.940641 1.488909 -0.088434 16 1 0 -4.461213 2.380189 0.247888 17 6 0 -4.276982 0.047829 1.592454 18 1 0 -3.709167 0.837868 2.090559 19 1 0 -5.314557 0.131645 1.926346 20 1 0 -3.902491 -0.915916 1.945727 21 6 0 -1.378158 -1.469812 0.900022 22 1 0 -0.368852 -1.610035 0.477540 23 1 0 -1.304094 -0.697099 1.661903 24 1 0 -1.649551 -2.437176 1.331819 25 6 0 -1.820517 1.386651 -0.013691 26 1 0 -2.390273 2.307938 -0.138715 27 1 0 -1.611690 1.299874 1.055795 28 6 0 -0.497677 1.510604 -0.791649 29 1 0 0.093176 0.597670 -0.671494 30 1 0 -0.731151 1.587354 -1.862375 31 6 0 1.467764 2.647012 0.293548 32 1 0 1.967567 3.592082 0.505991 33 6 0 0.313514 2.717883 -0.387454 34 6 0 -0.242466 4.046994 -0.827141 35 1 0 -1.232690 4.246357 -0.402265 36 1 0 0.410320 4.869251 -0.528163 37 1 0 -0.351387 4.084831 -1.916762 38 6 0 2.208756 1.440577 0.782021 39 1 0 1.636074 0.518498 0.637791 40 7 0 -8.204502 -1.133016 0.552947 41 1 0 -8.690643 -1.587745 -0.209431 42 1 0 -8.347847 -1.714070 1.371844 43 1 0 -8.694819 -0.263539 0.728029 44 1 0 -5.998326 -0.993362 -0.223789 45 1 0 2.364074 1.542263 1.863391 46 6 0 3.576996 1.294000 0.086585 47 1 0 3.416758 1.186225 -0.990599 48 1 0 4.137174 2.228296 0.226340 49 6 0 4.411553 0.146378 0.599616 50 6 0 4.855624 0.249540 2.032310 51 1 0 4.030470 0.046900 2.726056 52 1 0 5.666843 -0.435631 2.277722 53 1 0 5.206436 1.264309 2.246498 54 6 0 4.728039 -0.864493 -0.226227 55 1 0 4.385092 -0.814116 -1.258511 56 6 0 5.549131 -2.060508 0.100601 57 1 0 5.065216 -2.979285 -0.233583 58 1 0 5.776598 -2.151830 1.160479 59 17 0 7.139216 -2.021978 -0.765878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3926518 0.0764523 0.0681225 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.7760186637 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000014 0.000047 -0.000033 Rot= 1.000000 -0.000003 0.000001 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96683569 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13651331D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73240455D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346550 0.000216385 -0.000265312 2 6 0.000062846 0.000143527 0.000190260 3 6 0.000274858 -0.000056272 0.000151332 4 6 -0.000100229 0.000034598 -0.000030078 5 6 -0.000215959 -0.000085458 -0.000149167 6 6 0.000370245 -0.000281273 0.000517965 7 1 -0.000059099 0.000013495 0.000003655 8 1 -0.000024100 0.000005766 -0.000117862 9 1 0.000028216 -0.000115902 0.000043725 10 1 0.000028687 0.000046645 0.000055407 11 1 0.000075307 -0.000044357 0.000127070 12 1 -0.000208459 0.000134443 -0.000229744 13 6 0.000582333 0.000634826 -0.000090672 14 1 -0.000089603 0.000008774 0.000520015 15 1 -0.000060084 -0.000126418 -0.000021383 16 1 -0.000288948 -0.000569828 -0.000411181 17 6 0.000288172 0.000154762 0.000194928 18 1 -0.000135219 -0.000338159 -0.000120272 19 1 0.000075548 0.000079220 0.000003007 20 1 -0.000109836 0.000093597 0.000018172 21 6 -0.000019727 -0.000350723 -0.000373684 22 1 -0.000047011 -0.000024716 -0.000024629 23 1 0.000014531 0.000257373 0.000253479 24 1 0.000017862 0.000153975 -0.000077888 25 6 0.000036859 -0.000303603 -0.000228029 26 1 -0.000045752 0.000114829 -0.000020665 27 1 0.000025569 0.000000254 0.000250644 28 6 -0.000053395 -0.000091844 -0.000159003 29 1 -0.000059592 -0.000061774 0.000031307 30 1 0.000005690 0.000020247 0.000007495 31 6 -0.000219057 0.000217409 -0.000038820 32 1 -0.000018579 -0.000042621 0.000008046 33 6 -0.000366315 0.000579241 -0.000041254 34 6 0.000606187 -0.000060908 0.000356662 35 1 0.000016415 -0.000045423 0.000060016 36 1 -0.000196086 -0.000241845 -0.000055236 37 1 -0.000077864 -0.000013360 -0.000293046 38 6 0.000332300 0.000064287 0.000182693 39 1 0.000008617 -0.000047393 0.000002930 40 7 0.001798867 0.000294435 0.001505620 41 1 -0.001170319 -0.000892778 -0.001796203 42 1 0.000002285 -0.000050877 0.000262981 43 1 -0.000562897 0.000787246 0.000139786 44 1 0.000226264 -0.000083828 -0.000317016 45 1 -0.000009173 -0.000061919 -0.000158203 46 6 -0.000001217 -0.000234175 0.000043426 47 1 0.000060294 -0.000048582 0.000124407 48 1 -0.000065193 -0.000030650 0.000068480 49 6 -0.000231896 0.000326103 -0.000037854 50 6 -0.000538577 -0.000128818 0.000330394 51 1 0.000552381 0.000241464 -0.000429875 52 1 -0.000031201 -0.000014824 0.000014959 53 1 -0.000012509 -0.000149516 0.000005449 54 6 -0.000003381 -0.000201245 -0.000362091 55 1 0.000153014 -0.000004425 0.000367873 56 6 -0.000375221 0.000147127 -0.000025832 57 1 -0.000091199 0.000003533 0.000116043 58 1 0.000010913 -0.000047588 -0.000000795 59 17 0.000179986 0.000077540 -0.000082431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798867 RMS 0.000329488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 20 Point Number: 215 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14798 NET REACTION COORDINATE UP TO THIS POINT = 29.99078 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.245196 0.201003 0.073158 2 6 0 -2.675346 0.227051 -0.519563 3 6 0 -2.234144 -1.121488 -0.242588 4 6 0 -2.815155 -2.202979 -1.035281 5 6 0 -4.303682 -2.284733 -0.519396 6 6 0 -4.979065 -0.935812 -0.643141 7 1 0 -2.862454 0.332878 -1.593612 8 1 0 -2.848320 -1.954964 -2.098909 9 1 0 -2.313926 -3.160143 -0.881531 10 1 0 -4.798634 -3.043833 -1.129776 11 1 0 -4.311807 -2.651242 0.511032 12 1 0 -5.090498 -0.678070 -1.703655 13 6 0 -4.871159 1.540509 -0.317904 14 1 0 -4.767035 1.748957 -1.385434 15 1 0 -5.939933 1.485956 -0.090493 16 1 0 -4.461948 2.377337 0.248893 17 6 0 -4.274767 0.047777 1.592330 18 1 0 -3.701731 0.833761 2.089366 19 1 0 -5.311119 0.138052 1.928249 20 1 0 -3.905650 -0.918034 1.945141 21 6 0 -1.375468 -1.471867 0.896603 22 1 0 -0.366917 -1.612421 0.472973 23 1 0 -1.300728 -0.699133 1.659070 24 1 0 -1.647149 -2.438837 1.328195 25 6 0 -1.820168 1.386056 -0.014263 26 1 0 -2.390614 2.307193 -0.138820 27 1 0 -1.610634 1.299623 1.055626 28 6 0 -0.498121 1.511007 -0.793051 29 1 0 0.092842 0.598022 -0.673039 30 1 0 -0.731769 1.588226 -1.863722 31 6 0 1.466045 2.647820 0.294127 32 1 0 1.965870 3.592747 0.507123 33 6 0 0.312460 2.718768 -0.388096 34 6 0 -0.241422 4.047066 -0.829459 35 1 0 -1.233120 4.245678 -0.406867 36 1 0 0.409785 4.869348 -0.528484 37 1 0 -0.348347 4.084405 -1.920019 38 6 0 2.207348 1.441142 0.783117 39 1 0 1.634656 0.518942 0.638734 40 7 0 -8.199196 -1.126828 0.557722 41 1 0 -8.696418 -1.571654 -0.208354 42 1 0 -8.338392 -1.717247 1.371425 43 1 0 -8.688441 -0.257530 0.747475 44 1 0 -5.996385 -0.997309 -0.225815 45 1 0 2.362268 1.542435 1.864320 46 6 0 3.575922 1.293946 0.088813 47 1 0 3.417342 1.187151 -0.988405 48 1 0 4.136357 2.227715 0.230694 49 6 0 4.408882 0.145631 0.601093 50 6 0 4.853317 0.247181 2.033543 51 1 0 4.029062 0.050024 2.727320 52 1 0 5.661852 -0.440560 2.279770 53 1 0 5.208479 1.260337 2.246266 54 6 0 4.725331 -0.864782 -0.225528 55 1 0 4.383899 -0.812871 -1.257528 56 6 0 5.545363 -2.061120 0.100376 57 1 0 5.061135 -2.979503 -0.234629 58 1 0 5.773041 -2.154451 1.160059 59 17 0 7.137195 -2.019861 -0.765575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3925940 0.0765122 0.0681739 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1930.9856412138 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000103 -0.000061 0.000018 Rot= 1.000000 -0.000011 -0.000010 0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96685973 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13548417D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73268628D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098106 -0.000063540 -0.000025906 2 6 -0.000078452 -0.000255724 0.000022136 3 6 0.000084675 0.000043043 -0.000010982 4 6 0.000073292 -0.000029310 -0.000007867 5 6 0.000135381 -0.000042211 0.000065137 6 6 0.000030004 0.000083365 -0.000138611 7 1 0.000018736 -0.000005548 -0.000025272 8 1 -0.000007722 -0.000039902 0.000020963 9 1 -0.000014066 0.000072305 -0.000043403 10 1 -0.000001613 -0.000021311 -0.000033587 11 1 -0.000007475 0.000038893 -0.000061014 12 1 0.000045387 -0.000027389 0.000078000 13 6 -0.000204104 -0.000215314 0.000121580 14 1 0.000063206 0.000026098 -0.000133987 15 1 0.000013950 -0.000011316 -0.000011432 16 1 0.000021114 0.000144611 0.000061639 17 6 -0.000074405 -0.000103108 -0.000088021 18 1 0.000083698 0.000028534 0.000015598 19 1 0.000036280 0.000038281 -0.000021039 20 1 -0.000044718 -0.000012640 0.000012610 21 6 -0.000077959 0.000140037 -0.000141787 22 1 0.000072758 -0.000029425 -0.000024861 23 1 0.000046418 0.000028107 0.000040988 24 1 -0.000018349 -0.000066274 0.000011594 25 6 0.000029879 -0.000085839 0.000082908 26 1 -0.000000761 0.000029680 0.000000514 27 1 -0.000000295 -0.000018724 -0.000079917 28 6 0.000080448 -0.000012199 -0.000034928 29 1 -0.000020530 0.000029413 -0.000015791 30 1 -0.000016093 0.000002464 0.000045383 31 6 0.000017955 -0.000016056 0.000051975 32 1 -0.000033687 -0.000021843 -0.000011556 33 6 0.000086881 -0.000000414 -0.000028506 34 6 -0.000166334 0.000095152 -0.000052476 35 1 0.000145120 0.000018653 -0.000061990 36 1 -0.000037612 -0.000066291 -0.000066808 37 1 0.000020052 0.000026126 0.000167322 38 6 -0.000009378 0.000020581 0.000011106 39 1 0.000016376 0.000020199 -0.000002719 40 7 -0.000645024 0.000159869 -0.000294134 41 1 0.000422234 0.000370107 0.000707605 42 1 -0.000011500 0.000128059 -0.000206969 43 1 0.000282524 -0.000536633 -0.000090944 44 1 -0.000111123 0.000082223 0.000118498 45 1 -0.000021142 -0.000000140 -0.000000363 46 6 -0.000062102 0.000044996 0.000084388 47 1 -0.000030621 0.000004852 -0.000061552 48 1 -0.000011618 -0.000001576 0.000000806 49 6 -0.000019955 -0.000097841 -0.000005716 50 6 0.000114144 0.000111342 -0.000167189 51 1 -0.000282535 -0.000026799 0.000166956 52 1 0.000033809 -0.000138711 -0.000019377 53 1 0.000112412 0.000121685 0.000066209 54 6 -0.000046772 0.000055596 0.000065429 55 1 -0.000030967 -0.000000958 -0.000057656 56 6 0.000077783 -0.000000035 -0.000045408 57 1 0.000075007 0.000018778 -0.000033703 58 1 -0.000008704 0.000033422 -0.000014379 59 17 -0.000242011 -0.000069400 0.000100506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707605 RMS 0.000124479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 20 Point Number: 216 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12793 NET REACTION COORDINATE UP TO THIS POINT = 30.11871 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.243540 0.199226 0.072456 2 6 0 -2.674571 0.225089 -0.520447 3 6 0 -2.232463 -1.122325 -0.243474 4 6 0 -2.812875 -2.203385 -1.036580 5 6 0 -4.301344 -2.285857 -0.521568 6 6 0 -4.978327 -0.936947 -0.643547 7 1 0 -2.861484 0.330534 -1.594749 8 1 0 -2.845487 -1.955661 -2.100247 9 1 0 -2.311143 -3.160170 -0.883838 10 1 0 -4.795102 -3.044547 -1.133936 11 1 0 -4.309960 -2.654204 0.507772 12 1 0 -5.091707 -0.679237 -1.703475 13 6 0 -4.870677 1.538791 -0.317206 14 1 0 -4.752485 1.755321 -1.382381 15 1 0 -5.941817 1.478083 -0.104011 16 1 0 -4.471881 2.374430 0.260810 17 6 0 -4.273112 0.044490 1.591164 18 1 0 -3.684272 0.818805 2.088609 19 1 0 -5.306606 0.154213 1.929023 20 1 0 -3.921860 -0.928901 1.941898 21 6 0 -1.373694 -1.471465 0.895162 22 1 0 -0.364403 -1.609080 0.471204 23 1 0 -1.300560 -0.699331 1.658754 24 1 0 -1.642758 -2.440055 1.325692 25 6 0 -1.820255 1.384803 -0.015255 26 1 0 -2.391669 2.305503 -0.140296 27 1 0 -1.610938 1.298596 1.054271 28 6 0 -0.497737 1.511092 -0.793645 29 1 0 0.093835 0.598820 -0.673559 30 1 0 -0.731736 1.587952 -1.864052 31 6 0 1.465225 2.649080 0.294209 32 1 0 1.964597 3.594114 0.506965 33 6 0 0.312241 2.719422 -0.389204 34 6 0 -0.242290 4.047551 -0.830291 35 1 0 -1.226976 4.252771 -0.396642 36 1 0 0.415810 4.868473 -0.542190 37 1 0 -0.362418 4.080265 -1.918915 38 6 0 2.205942 1.442655 0.784251 39 1 0 1.633421 0.520564 0.639648 40 7 0 -8.199073 -1.120341 0.563316 41 1 0 -8.692184 -1.553656 -0.208478 42 1 0 -8.337353 -1.722281 1.368463 43 1 0 -8.687368 -0.254461 0.765024 44 1 0 -5.994364 -0.998029 -0.221263 45 1 0 2.359600 1.544646 1.865537 46 6 0 3.574777 1.295657 0.090495 47 1 0 3.416243 1.190003 -0.987030 48 1 0 4.135224 2.229141 0.233521 49 6 0 4.407641 0.146381 0.601701 50 6 0 4.851204 0.246845 2.034577 51 1 0 4.024097 0.050979 2.727568 52 1 0 5.657046 -0.444106 2.281233 53 1 0 5.209160 1.258900 2.248934 54 6 0 4.724182 -0.863224 -0.226078 55 1 0 4.381777 -0.809944 -1.257985 56 6 0 5.544163 -2.060464 0.098565 57 1 0 5.060442 -2.977874 -0.239388 58 1 0 5.768699 -2.154832 1.158601 59 17 0 7.135686 -2.020962 -0.764474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3925015 0.0765470 0.0682022 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.1859185416 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000053 0.000033 -0.000020 Rot= 1.000000 -0.000033 -0.000005 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96686083 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13362352D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73320047D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013421 -0.000026585 0.000002992 2 6 -0.000083052 0.000354858 -0.000206071 3 6 0.000045884 -0.000100042 -0.000076341 4 6 0.000111093 -0.000117615 -0.000195234 5 6 -0.000217853 -0.000093092 -0.000304852 6 6 0.000009900 -0.000300408 0.000362308 7 1 0.000007597 0.000011717 0.000087518 8 1 -0.000023304 0.000081660 0.000002428 9 1 -0.000004039 -0.000104844 0.000074610 10 1 -0.000002419 0.000112558 0.000113011 11 1 0.000000300 -0.000039996 0.000161247 12 1 -0.000114811 0.000085012 -0.000079193 13 6 0.000515231 0.000484891 -0.000069406 14 1 -0.000168102 -0.000044551 0.000294844 15 1 -0.000085738 -0.000005334 0.000003762 16 1 -0.000152730 -0.000408672 -0.000294900 17 6 0.000228453 -0.000039582 0.000137778 18 1 -0.000077881 -0.000041441 -0.000048586 19 1 -0.000155254 -0.000025716 0.000064834 20 1 0.000015167 0.000085549 -0.000038582 21 6 0.000268269 -0.000228674 0.000227655 22 1 -0.000137701 0.000010752 0.000082037 23 1 0.000010290 -0.000082372 -0.000089507 24 1 0.000050476 0.000166717 -0.000061492 25 6 0.000056332 0.000177790 -0.000221254 26 1 0.000041002 -0.000028707 0.000036967 27 1 0.000048317 -0.000003525 0.000170823 28 6 -0.000137766 0.000040304 0.000026875 29 1 0.000052559 -0.000111793 -0.000002510 30 1 0.000008427 0.000007807 -0.000090229 31 6 -0.000155178 -0.000063082 -0.000104435 32 1 0.000038098 0.000054180 0.000010199 33 6 0.000008249 0.000001169 0.000129321 34 6 0.000220998 -0.000076664 -0.000010601 35 1 -0.000345818 0.000014270 0.000167602 36 1 0.000112087 0.000109803 0.000080600 37 1 -0.000023375 0.000005924 -0.000282062 38 6 0.000054424 0.000092293 0.000025006 39 1 -0.000031006 -0.000058065 -0.000002373 40 7 0.001009690 0.000422204 0.001191790 41 1 -0.000750189 -0.000560111 -0.000947249 42 1 -0.000042313 0.000085360 -0.000167552 43 1 -0.000152017 0.000168026 0.000026145 44 1 0.000202990 -0.000020707 -0.000311544 45 1 0.000044254 -0.000041679 0.000012540 46 6 -0.000024192 -0.000147256 0.000007707 47 1 0.000007384 0.000017478 0.000050869 48 1 0.000035412 0.000024642 -0.000007443 49 6 -0.000045493 0.000075910 -0.000044112 50 6 -0.000476080 -0.000224136 0.000326167 51 1 0.000434085 0.000175217 -0.000344922 52 1 -0.000011872 -0.000034035 0.000023809 53 1 0.000035101 -0.000019471 -0.000023416 54 6 -0.000069961 0.000084880 -0.000052169 55 1 0.000095025 -0.000028561 0.000099460 56 6 -0.000514848 0.000132757 -0.000056321 57 1 -0.000143263 -0.000036192 0.000127144 58 1 0.000107833 -0.000094681 0.000113100 59 17 0.000284747 0.000123864 -0.000108790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191790 RMS 0.000218628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 20 Point Number: 217 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14698 NET REACTION COORDINATE UP TO THIS POINT = 30.26569 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.242465 0.196748 0.072553 2 6 0 -2.673835 0.225214 -0.522029 3 6 0 -2.230358 -1.122666 -0.246048 4 6 0 -2.810713 -2.204267 -1.039101 5 6 0 -4.298989 -2.288001 -0.522561 6 6 0 -4.976313 -0.939620 -0.643793 7 1 0 -2.861662 0.331396 -1.595961 8 1 0 -2.845018 -1.955762 -2.102468 9 1 0 -2.308191 -3.160817 -0.886510 10 1 0 -4.793191 -3.046922 -1.133873 11 1 0 -4.306234 -2.655831 0.507276 12 1 0 -5.089951 -0.680811 -1.703613 13 6 0 -4.870974 1.536016 -0.315930 14 1 0 -4.760764 1.750089 -1.381957 15 1 0 -5.940865 1.475597 -0.095497 16 1 0 -4.468554 2.372219 0.256909 17 6 0 -4.271439 0.040920 1.591109 18 1 0 -3.688970 0.819570 2.089220 19 1 0 -5.306422 0.142113 1.928420 20 1 0 -3.912859 -0.929616 1.941460 21 6 0 -1.370882 -1.471827 0.892435 22 1 0 -0.361892 -1.609109 0.468359 23 1 0 -1.297323 -0.699766 1.655582 24 1 0 -1.639718 -2.439856 1.323190 25 6 0 -1.819319 1.385034 -0.016926 26 1 0 -2.390834 2.305713 -0.141034 27 1 0 -1.609419 1.298389 1.052716 28 6 0 -0.497286 1.511856 -0.795658 29 1 0 0.094595 0.599470 -0.676139 30 1 0 -0.731189 1.589420 -1.866084 31 6 0 1.464643 2.650149 0.293978 32 1 0 1.963811 3.595297 0.507258 33 6 0 0.312083 2.720495 -0.390063 34 6 0 -0.242545 4.048666 -0.831175 35 1 0 -1.229004 4.251963 -0.399249 36 1 0 0.414118 4.870011 -0.540459 37 1 0 -0.360281 4.082580 -1.920563 38 6 0 2.205269 1.443690 0.784623 39 1 0 1.632683 0.521565 0.639514 40 7 0 -8.195704 -1.112611 0.569143 41 1 0 -8.699070 -1.543438 -0.200048 42 1 0 -8.335236 -1.713682 1.374081 43 1 0 -8.678704 -0.243881 0.773496 44 1 0 -5.992753 -1.000925 -0.223900 45 1 0 2.358351 1.545083 1.865929 46 6 0 3.574371 1.296328 0.091928 47 1 0 3.416696 1.191918 -0.985882 48 1 0 4.135607 2.229239 0.236290 49 6 0 4.405365 0.145893 0.602862 50 6 0 4.848120 0.244513 2.036040 51 1 0 4.021156 0.052874 2.728160 52 1 0 5.651514 -0.448634 2.283490 53 1 0 5.209379 1.255318 2.250102 54 6 0 4.721373 -0.863254 -0.225644 55 1 0 4.380867 -0.808672 -1.257828 56 6 0 5.539972 -2.061299 0.098375 57 1 0 5.055914 -2.978208 -0.240640 58 1 0 5.764911 -2.157752 1.158395 59 17 0 7.133559 -2.019668 -0.763473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3924001 0.0766009 0.0682474 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.3163335830 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000051 -0.000007 0.000023 Rot= 1.000000 -0.000013 -0.000013 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96687816 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13470299D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73344229D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079052 0.000106001 -0.000069999 2 6 0.000109177 -0.000084644 -0.000015381 3 6 -0.000112321 0.000063499 -0.000101466 4 6 0.000043811 0.000013367 0.000055339 5 6 0.000021746 -0.000065247 0.000004746 6 6 0.000004824 -0.000040848 -0.000133367 7 1 -0.000026763 -0.000013798 0.000015372 8 1 0.000022829 0.000012355 -0.000042177 9 1 -0.000023707 -0.000008013 -0.000012566 10 1 -0.000012228 0.000008712 0.000005031 11 1 0.000008979 -0.000020848 -0.000015856 12 1 0.000017029 -0.000009175 -0.000042636 13 6 -0.000051282 -0.000112647 -0.000061489 14 1 -0.000023259 -0.000025990 -0.000017920 15 1 0.000010941 0.000056282 -0.000000215 16 1 0.000051762 0.000033041 0.000075599 17 6 -0.000012759 0.000125735 0.000159772 18 1 -0.000048003 -0.000039695 -0.000031714 19 1 0.000106869 -0.000007090 -0.000016711 20 1 0.000052603 -0.000071127 0.000026387 21 6 0.000150745 0.000003319 -0.000103620 22 1 -0.000002935 -0.000047047 -0.000005823 23 1 -0.000011015 0.000088207 0.000073754 24 1 -0.000022778 -0.000113969 0.000031845 25 6 -0.000059207 0.000009200 0.000010644 26 1 0.000008188 -0.000005958 0.000009054 27 1 0.000011118 0.000001386 0.000020965 28 6 -0.000004177 0.000069331 0.000052645 29 1 0.000006661 0.000016097 -0.000014072 30 1 -0.000003841 0.000006832 -0.000046614 31 6 -0.000016996 -0.000027851 0.000030764 32 1 -0.000000718 -0.000000949 0.000005314 33 6 0.000011698 -0.000087832 -0.000015986 34 6 -0.000059818 -0.000039417 -0.000127294 35 1 -0.000014998 0.000012684 -0.000001142 36 1 0.000033415 0.000038954 0.000055066 37 1 0.000006535 -0.000014922 0.000068719 38 6 -0.000139060 0.000034831 -0.000087319 39 1 0.000001627 0.000003505 -0.000001927 40 7 -0.000160003 0.000173685 -0.000443744 41 1 0.000188782 0.000168398 0.000179046 42 1 -0.000004935 -0.000190218 0.000355006 43 1 0.000044384 -0.000031687 0.000013014 44 1 -0.000011545 -0.000047869 0.000025106 45 1 0.000014995 0.000027728 0.000077985 46 6 0.000000187 0.000005920 -0.000067611 47 1 0.000016691 0.000004646 0.000076041 48 1 0.000004168 -0.000015826 -0.000008170 49 6 -0.000014942 -0.000044446 -0.000063294 50 6 0.000068060 0.000099409 -0.000181918 51 1 -0.000263369 -0.000064292 0.000165277 52 1 0.000074828 -0.000160764 0.000027017 53 1 0.000113269 0.000089001 -0.000016940 54 6 0.000013631 0.000068742 0.000139136 55 1 -0.000016501 0.000007641 -0.000048433 56 6 -0.000052337 0.000058042 0.000035047 57 1 0.000003194 -0.000012503 0.000004307 58 1 -0.000009179 0.000002131 -0.000036732 59 17 -0.000123120 -0.000004007 0.000034138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443744 RMS 0.000080610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 20 Point Number: 218 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13479 NET REACTION COORDINATE UP TO THIS POINT = 30.40048 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.240920 0.195760 0.071382 2 6 0 -2.671982 0.223795 -0.522841 3 6 0 -2.228675 -1.123858 -0.248083 4 6 0 -2.809107 -2.205013 -1.041213 5 6 0 -4.296414 -2.289871 -0.522562 6 6 0 -4.974435 -0.941919 -0.644313 7 1 0 -2.860468 0.330810 -1.596632 8 1 0 -2.844518 -1.956057 -2.104652 9 1 0 -2.305947 -3.161388 -0.890377 10 1 0 -4.790940 -3.049553 -1.132804 11 1 0 -4.301883 -2.657261 0.507353 12 1 0 -5.088273 -0.684385 -1.704558 13 6 0 -4.870461 1.534011 -0.317988 14 1 0 -4.767931 1.743069 -1.385826 15 1 0 -5.938680 1.477460 -0.089188 16 1 0 -4.462064 2.371784 0.249033 17 6 0 -4.267941 0.041987 1.590868 18 1 0 -3.696486 0.829614 2.086766 19 1 0 -5.303731 0.129302 1.927867 20 1 0 -3.895324 -0.923004 1.943357 21 6 0 -1.367375 -1.474389 0.889175 22 1 0 -0.359000 -1.612251 0.464138 23 1 0 -1.293700 -0.702637 1.653425 24 1 0 -1.636378 -2.443405 1.319408 25 6 0 -1.818391 1.383422 -0.016395 26 1 0 -2.390845 2.303817 -0.137647 27 1 0 -1.606238 1.294549 1.052582 28 6 0 -0.497814 1.513652 -0.797348 29 1 0 0.095280 0.601630 -0.681555 30 1 0 -0.733635 1.593644 -1.867312 31 6 0 1.462461 2.650960 0.295610 32 1 0 1.960826 3.595975 0.511129 33 6 0 0.310932 2.721423 -0.390062 34 6 0 -0.243425 4.049371 -0.831363 35 1 0 -1.237078 4.245965 -0.413070 36 1 0 0.405073 4.872184 -0.526266 37 1 0 -0.345255 4.088711 -1.921869 38 6 0 2.202656 1.444247 0.785211 39 1 0 1.630212 0.522262 0.638754 40 7 0 -8.191782 -1.106383 0.574509 41 1 0 -8.693650 -1.530874 -0.197533 42 1 0 -8.330163 -1.711826 1.378128 43 1 0 -8.671503 -0.237137 0.784123 44 1 0 -5.990474 -1.003783 -0.222889 45 1 0 2.355283 1.545122 1.866998 46 6 0 3.572992 1.297685 0.093566 47 1 0 3.416729 1.194838 -0.984179 48 1 0 4.134423 2.230080 0.240052 49 6 0 4.403598 0.146406 0.603627 50 6 0 4.846933 0.243827 2.036806 51 1 0 4.018839 0.050342 2.729641 52 1 0 5.650299 -0.450239 2.283660 53 1 0 5.209053 1.254485 2.250840 54 6 0 4.719376 -0.862088 -0.225395 55 1 0 4.378812 -0.806561 -1.257874 56 6 0 5.537133 -2.060587 0.098322 57 1 0 5.052695 -2.977161 -0.241485 58 1 0 5.761132 -2.157996 1.158179 59 17 0 7.129986 -2.020297 -0.762931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3922361 0.0766702 0.0683017 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.5654852477 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000189 0.000027 -0.000000 Rot= 1.000000 -0.000019 -0.000006 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96687915 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13568001D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73325188D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024371 -0.000237091 0.000118853 2 6 -0.000208455 0.000242653 -0.000082498 3 6 0.000349975 -0.000211781 0.000052899 4 6 0.000028681 -0.000069879 -0.000236486 5 6 0.000023014 -0.000051335 -0.000100807 6 6 -0.000042707 -0.000008453 0.000221635 7 1 0.000049712 -0.000004814 0.000022724 8 1 -0.000037553 0.000021555 0.000095727 9 1 0.000027057 -0.000058447 0.000060575 10 1 0.000015140 0.000038692 0.000018862 11 1 -0.000019745 0.000015591 0.000071317 12 1 -0.000040946 0.000040916 0.000100089 13 6 0.000150842 0.000142981 0.000089657 14 1 0.000033977 0.000037258 0.000039967 15 1 -0.000066928 -0.000087990 0.000006481 16 1 -0.000092268 -0.000106370 -0.000154411 17 6 0.000169624 -0.000359476 -0.000303998 18 1 0.000139389 0.000087516 0.000080333 19 1 -0.000234177 0.000050331 0.000074467 20 1 -0.000128434 0.000181298 -0.000087199 21 6 -0.000197700 -0.000045454 0.000214144 22 1 0.000040834 0.000030306 -0.000022301 23 1 0.000064597 -0.000223767 -0.000186984 24 1 0.000057952 0.000303476 -0.000119953 25 6 0.000195320 0.000029158 -0.000115841 26 1 -0.000000183 -0.000007494 0.000043563 27 1 -0.000015786 0.000001864 0.000027192 28 6 -0.000072001 -0.000186667 -0.000120459 29 1 -0.000010831 -0.000065523 0.000010976 30 1 -0.000022130 0.000010618 0.000040437 31 6 -0.000052302 0.000036057 -0.000030023 32 1 -0.000002902 0.000028209 -0.000010556 33 6 0.000005277 0.000133183 0.000102669 34 6 0.000035893 0.000199048 0.000089732 35 1 -0.000001360 -0.000012515 0.000012435 36 1 -0.000000746 -0.000021484 -0.000028044 37 1 -0.000032796 0.000004720 -0.000135789 38 6 0.000243192 -0.000024707 0.000153008 39 1 0.000032788 -0.000005142 0.000016180 40 7 0.000553080 0.000113989 0.001353339 41 1 -0.000454969 -0.000364900 -0.000352675 42 1 -0.000026010 0.000481208 -0.000865242 43 1 -0.000018182 -0.000123620 -0.000027430 44 1 0.000083255 0.000060514 -0.000137321 45 1 -0.000032196 -0.000075419 -0.000134123 46 6 -0.000078923 -0.000042308 0.000276983 47 1 -0.000051255 -0.000014034 -0.000181479 48 1 -0.000036345 0.000039536 -0.000008492 49 6 -0.000073202 0.000142886 0.000119230 50 6 -0.000484915 -0.000267898 0.000389126 51 1 0.000544212 0.000288627 -0.000434691 52 1 -0.000111406 0.000040185 -0.000060794 53 1 -0.000024775 -0.000033019 0.000101581 54 6 -0.000125170 0.000018305 -0.000215357 55 1 0.000073926 -0.000039068 0.000160394 56 6 -0.000304804 -0.000193450 -0.000126047 57 1 -0.000044469 0.000066672 0.000069806 58 1 0.000045401 0.000009313 0.000140233 59 17 0.000207801 0.000045440 -0.000095608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353339 RMS 0.000196639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 20 Point Number: 219 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14838 NET REACTION COORDINATE UP TO THIS POINT = 30.54885 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.239460 0.193326 0.071352 2 6 0 -2.671055 0.223580 -0.524129 3 6 0 -2.226410 -1.124423 -0.250044 4 6 0 -2.806928 -2.205966 -1.043152 5 6 0 -4.294472 -2.291363 -0.524714 6 6 0 -4.973051 -0.943307 -0.644986 7 1 0 -2.859933 0.330625 -1.597756 8 1 0 -2.842799 -1.956861 -2.106347 9 1 0 -2.303557 -3.162287 -0.891601 10 1 0 -4.788796 -3.050496 -1.135644 11 1 0 -4.300265 -2.659405 0.505005 12 1 0 -5.087362 -0.684120 -1.704563 13 6 0 -4.869577 1.532013 -0.315889 14 1 0 -4.764782 1.744146 -1.382962 15 1 0 -5.938344 1.472450 -0.089470 16 1 0 -4.463940 2.369088 0.253644 17 6 0 -4.266766 0.036905 1.589970 18 1 0 -3.692171 0.821726 2.087927 19 1 0 -5.302668 0.127125 1.927717 20 1 0 -3.897804 -0.929867 1.940110 21 6 0 -1.365868 -1.474314 0.887378 22 1 0 -0.357525 -1.612585 0.462041 23 1 0 -1.290736 -0.702862 1.650710 24 1 0 -1.635148 -2.442290 1.317807 25 6 0 -1.817345 1.383574 -0.017925 26 1 0 -2.390351 2.303619 -0.138643 27 1 0 -1.605641 1.294852 1.051145 28 6 0 -0.497004 1.513913 -0.798789 29 1 0 0.096241 0.601972 -0.682670 30 1 0 -0.733131 1.594059 -1.868594 31 6 0 1.462145 2.652595 0.295780 32 1 0 1.960167 3.597889 0.511393 33 6 0 0.311271 2.722779 -0.391109 34 6 0 -0.242303 4.050812 -0.834807 35 1 0 -1.237601 4.247189 -0.419786 36 1 0 0.405246 4.873960 -0.528149 37 1 0 -0.340874 4.088876 -1.926085 38 6 0 2.202142 1.445813 0.786267 39 1 0 1.629780 0.523851 0.639135 40 7 0 -8.188003 -1.100192 0.581669 41 1 0 -8.697959 -1.518452 -0.190385 42 1 0 -8.327428 -1.709966 1.380275 43 1 0 -8.664227 -0.230432 0.798975 44 1 0 -5.988843 -1.005562 -0.223932 45 1 0 2.353489 1.545501 1.867916 46 6 0 3.572018 1.298825 0.095437 47 1 0 3.416026 1.197424 -0.983018 48 1 0 4.133986 2.230855 0.243136 49 6 0 4.400665 0.146169 0.604773 50 6 0 4.841894 0.241356 2.038453 51 1 0 4.013127 0.055121 2.729292 52 1 0 5.640693 -0.456643 2.286798 53 1 0 5.208942 1.249862 2.253202 54 6 0 4.716147 -0.861658 -0.225433 55 1 0 4.377335 -0.804265 -1.257923 56 6 0 5.532577 -2.061547 0.096716 57 1 0 5.048123 -2.976815 -0.245821 58 1 0 5.755404 -2.161071 1.157004 59 17 0 7.128589 -2.019321 -0.761734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3920518 0.0767270 0.0683485 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.7192631792 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000017 -0.000027 -0.000012 Rot= 1.000000 -0.000017 -0.000009 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96689244 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13554922D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73406307D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050627 0.000067435 0.000019911 2 6 0.000042442 -0.000164606 -0.000009784 3 6 -0.000166815 0.000149493 -0.000066578 4 6 0.000037572 0.000008635 0.000062021 5 6 0.000000589 0.000077569 -0.000063752 6 6 0.000175642 -0.000172602 -0.000030533 7 1 -0.000000794 0.000024466 -0.000019543 8 1 0.000023142 0.000000779 -0.000028653 9 1 -0.000012731 0.000025777 -0.000037992 10 1 -0.000004411 -0.000002019 -0.000006647 11 1 0.000016630 -0.000014259 0.000022835 12 1 -0.000021907 -0.000017662 -0.000075945 13 6 -0.000084749 -0.000008663 -0.000052572 14 1 -0.000030921 -0.000010287 0.000061243 15 1 0.000048620 0.000023189 -0.000050337 16 1 0.000000436 -0.000031369 0.000008064 17 6 0.000052332 0.000152379 0.000191811 18 1 -0.000066656 -0.000157867 -0.000077978 19 1 0.000119821 0.000027685 -0.000067492 20 1 -0.000005854 -0.000041259 0.000039922 21 6 0.000209272 -0.000063264 -0.000233914 22 1 -0.000002869 -0.000044517 0.000001427 23 1 -0.000012169 0.000176715 0.000145720 24 1 -0.000016994 -0.000165639 0.000078094 25 6 -0.000064297 -0.000128972 0.000009919 26 1 -0.000007498 0.000058023 -0.000028939 27 1 0.000036490 -0.000024937 0.000037875 28 6 0.000043026 0.000180826 0.000010368 29 1 0.000007026 0.000007588 -0.000021919 30 1 0.000028193 -0.000007625 -0.000005887 31 6 -0.000056572 0.000061942 0.000039402 32 1 -0.000010621 -0.000043390 -0.000012413 33 6 -0.000101231 -0.000011701 -0.000064128 34 6 -0.000013485 -0.000061511 -0.000020294 35 1 0.000139683 -0.000027340 -0.000028675 36 1 -0.000066580 -0.000088811 -0.000073897 37 1 0.000007425 0.000045129 0.000143713 38 6 -0.000229932 -0.000073635 -0.000057067 39 1 -0.000019250 0.000012047 -0.000009123 40 7 -0.000351227 0.000315315 -0.000387480 41 1 0.000251724 0.000236822 0.000350535 42 1 -0.000015366 -0.000116159 0.000209855 43 1 0.000171103 -0.000326614 -0.000069143 44 1 -0.000057813 0.000035897 0.000024422 45 1 0.000027515 0.000067256 0.000103047 46 6 0.000054245 0.000117929 -0.000188517 47 1 0.000017393 0.000003308 0.000148084 48 1 -0.000002193 -0.000058811 -0.000022183 49 6 -0.000022934 -0.000034444 -0.000033987 50 6 0.000242488 0.000157665 -0.000258842 51 1 -0.000446727 -0.000144676 0.000297141 52 1 0.000097861 -0.000185211 0.000051576 53 1 0.000154621 0.000139069 -0.000010929 54 6 0.000062945 0.000030200 0.000071047 55 1 -0.000058757 0.000029004 -0.000108300 56 6 0.000137990 0.000103027 0.000131830 57 1 0.000012741 -0.000070583 -0.000028699 58 1 -0.000016957 -0.000021293 -0.000114179 59 17 -0.000301286 -0.000015444 0.000106460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446727 RMS 0.000116264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 20 Point Number: 220 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13837 NET REACTION COORDINATE UP TO THIS POINT = 30.68722 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.238269 0.191527 0.071457 2 6 0 -2.670079 0.222628 -0.525150 3 6 0 -2.225098 -1.124814 -0.251549 4 6 0 -2.805206 -2.206035 -1.045255 5 6 0 -4.292307 -2.293191 -0.525881 6 6 0 -4.971320 -0.946077 -0.644361 7 1 0 -2.859880 0.330187 -1.598637 8 1 0 -2.841558 -1.955745 -2.108257 9 1 0 -2.300455 -3.161907 -0.896063 10 1 0 -4.786481 -3.052398 -1.136931 11 1 0 -4.296123 -2.662715 0.503463 12 1 0 -5.088005 -0.687190 -1.704119 13 6 0 -4.869081 1.530119 -0.316407 14 1 0 -4.755269 1.747521 -1.381056 15 1 0 -5.939654 1.466633 -0.101066 16 1 0 -4.471058 2.364973 0.261379 17 6 0 -4.264147 0.035428 1.590485 18 1 0 -3.675639 0.809659 2.087024 19 1 0 -5.297336 0.142928 1.930276 20 1 0 -3.910313 -0.937759 1.938817 21 6 0 -1.361440 -1.475677 0.884301 22 1 0 -0.353637 -1.611569 0.457694 23 1 0 -1.287539 -0.704252 1.648850 24 1 0 -1.628286 -2.445194 1.314426 25 6 0 -1.817273 1.383171 -0.019235 26 1 0 -2.390969 2.302988 -0.140098 27 1 0 -1.603786 1.294341 1.049570 28 6 0 -0.497204 1.515337 -0.800653 29 1 0 0.096914 0.603720 -0.685479 30 1 0 -0.732668 1.595673 -1.870691 31 6 0 1.460373 2.653067 0.295995 32 1 0 1.958506 3.598211 0.511540 33 6 0 0.310479 2.723173 -0.392335 34 6 0 -0.242793 4.050879 -0.835366 35 1 0 -1.232133 4.252357 -0.409689 36 1 0 0.410718 4.872824 -0.539747 37 1 0 -0.353345 4.086384 -1.924948 38 6 0 2.199538 1.446456 0.787471 39 1 0 1.627138 0.524540 0.640650 40 7 0 -8.186142 -1.093290 0.586184 41 1 0 -8.697271 -1.498391 -0.191679 42 1 0 -8.321087 -1.716251 1.377017 43 1 0 -8.661720 -0.227341 0.819597 44 1 0 -5.986746 -1.008016 -0.222168 45 1 0 2.351062 1.548026 1.869570 46 6 0 3.570892 1.300159 0.097179 47 1 0 3.415480 1.200085 -0.980893 48 1 0 4.133042 2.231686 0.246366 49 6 0 4.399576 0.146703 0.605841 50 6 0 4.840848 0.240753 2.039864 51 1 0 4.009239 0.055224 2.730782 52 1 0 5.636989 -0.460590 2.289254 53 1 0 5.211573 1.248288 2.254417 54 6 0 4.715030 -0.860496 -0.225066 55 1 0 4.375587 -0.802243 -1.257879 56 6 0 5.530649 -2.060905 0.096942 57 1 0 5.045672 -2.976001 -0.246399 58 1 0 5.752634 -2.162465 1.156733 59 17 0 7.125508 -2.019726 -0.761235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3919325 0.0767777 0.0683909 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1931.8821240945 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000154 0.000004 -0.000000 Rot= 1.000000 -0.000029 -0.000006 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96689330 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13455166D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73425543D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000077 -0.000019318 -0.000066243 2 6 0.000007817 0.000023578 0.000036193 3 6 0.000470217 -0.000298458 0.000058869 4 6 0.000001832 0.000002173 -0.000122995 5 6 0.000280387 -0.000355906 0.000068593 6 6 -0.000247098 0.000293992 -0.000197245 7 1 -0.000002413 -0.000048576 0.000049697 8 1 -0.000039577 0.000025290 0.000024275 9 1 -0.000032250 -0.000024603 0.000076746 10 1 -0.000007722 0.000042500 -0.000001743 11 1 -0.000041558 0.000035765 -0.000042954 12 1 0.000068810 0.000042585 0.000143683 13 6 0.000053393 -0.000233811 0.000226434 14 1 0.000061787 0.000034932 -0.000192643 15 1 -0.000088641 -0.000033317 0.000108561 16 1 0.000065642 0.000142578 -0.000019668 17 6 -0.000048183 -0.000261712 -0.000362162 18 1 0.000126814 0.000271186 0.000134255 19 1 -0.000087085 -0.000046069 0.000055596 20 1 0.000024828 0.000019537 0.000018657 21 6 -0.000418241 0.000177599 0.000121135 22 1 0.000111083 0.000020023 -0.000079911 23 1 0.000042569 -0.000222674 -0.000146019 24 1 0.000000345 0.000249963 -0.000122667 25 6 0.000088927 0.000081793 -0.000085189 26 1 -0.000009082 -0.000032862 0.000089324 27 1 -0.000061261 0.000019940 -0.000027583 28 6 -0.000030208 -0.000446669 -0.000143341 29 1 -0.000070590 -0.000008015 0.000009264 30 1 -0.000067460 0.000024776 0.000087238 31 6 0.000021424 0.000023310 -0.000025415 32 1 0.000003294 0.000006419 0.000009419 33 6 0.000093263 0.000214649 0.000005104 34 6 -0.000019786 0.000148725 0.000091904 35 1 -0.000141958 0.000036499 0.000038032 36 1 0.000091897 0.000099597 0.000126589 37 1 -0.000047364 -0.000070731 -0.000257142 38 6 0.000384743 0.000131200 0.000237099 39 1 0.000051190 -0.000023364 0.000011789 40 7 -0.000154413 -0.000028616 0.000720744 41 1 0.000043825 -0.000012406 0.000373044 42 1 -0.000017405 0.000492837 -0.000897111 43 1 0.000185976 -0.000356661 -0.000102470 44 1 -0.000018826 -0.000007966 0.000057093 45 1 -0.000075642 -0.000107952 -0.000283460 46 6 -0.000150395 -0.000120874 0.000393921 47 1 -0.000015085 -0.000059778 -0.000215943 48 1 -0.000055311 0.000038232 0.000006230 49 6 -0.000089593 0.000128518 0.000049998 50 6 -0.000556247 -0.000258313 0.000410257 51 1 0.000588984 0.000296708 -0.000462973 52 1 -0.000068621 0.000038404 -0.000083464 53 1 -0.000042114 -0.000076374 0.000069265 54 6 -0.000185840 0.000083983 -0.000123264 55 1 0.000116050 -0.000040054 0.000230442 56 6 -0.000266276 -0.000291330 -0.000272482 57 1 0.000007897 0.000128853 0.000027247 58 1 0.000057159 0.000093322 0.000210834 59 17 0.000106015 0.000016942 -0.000043441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897111 RMS 0.000189450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 20 Point Number: 221 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14653 NET REACTION COORDINATE UP TO THIS POINT = 30.83375 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236849 0.189949 0.070151 2 6 0 -2.669591 0.221263 -0.526403 3 6 0 -2.222627 -1.125849 -0.253911 4 6 0 -2.802335 -2.207105 -1.047530 5 6 0 -4.289130 -2.294748 -0.527704 6 6 0 -4.970124 -0.947358 -0.645757 7 1 0 -2.859091 0.329071 -1.599890 8 1 0 -2.839521 -1.957067 -2.110410 9 1 0 -2.297650 -3.162933 -0.897519 10 1 0 -4.782705 -3.053755 -1.139329 11 1 0 -4.293325 -2.664299 0.501456 12 1 0 -5.087226 -0.687832 -1.704990 13 6 0 -4.869849 1.527653 -0.315375 14 1 0 -4.761891 1.743442 -1.381377 15 1 0 -5.939192 1.463335 -0.093320 16 1 0 -4.469113 2.364399 0.258064 17 6 0 -4.262263 0.032358 1.588750 18 1 0 -3.679902 0.811135 2.086583 19 1 0 -5.296474 0.131429 1.928085 20 1 0 -3.901513 -0.938315 1.937557 21 6 0 -1.360418 -1.474977 0.882118 22 1 0 -0.351601 -1.608392 0.455593 23 1 0 -1.287959 -0.704608 1.647496 24 1 0 -1.625747 -2.445120 1.310698 25 6 0 -1.816893 1.381659 -0.019910 26 1 0 -2.391078 2.301391 -0.139099 27 1 0 -1.603887 1.292010 1.048936 28 6 0 -0.497189 1.514979 -0.801707 29 1 0 0.097406 0.603776 -0.687672 30 1 0 -0.734285 1.596355 -1.871031 31 6 0 1.459808 2.654967 0.295264 32 1 0 1.957549 3.600226 0.510887 33 6 0 0.309883 2.724536 -0.393421 34 6 0 -0.244021 4.052192 -0.836163 35 1 0 -1.232262 4.254309 -0.408507 36 1 0 0.410271 4.874014 -0.542308 37 1 0 -0.357364 4.086358 -1.925894 38 6 0 2.199070 1.448229 0.787744 39 1 0 1.626837 0.526375 0.639804 40 7 0 -8.184376 -1.085824 0.594001 41 1 0 -8.700826 -1.491155 -0.179044 42 1 0 -8.324271 -1.703323 1.385690 43 1 0 -8.652265 -0.215537 0.823385 44 1 0 -5.984790 -1.010800 -0.221584 45 1 0 2.348328 1.549086 1.869592 46 6 0 3.570517 1.300982 0.099579 47 1 0 3.416725 1.201673 -0.979103 48 1 0 4.132867 2.232052 0.250495 49 6 0 4.397461 0.146261 0.607452 50 6 0 4.837713 0.237923 2.041620 51 1 0 4.005977 0.058168 2.731287 52 1 0 5.630708 -0.466297 2.291416 53 1 0 5.212385 1.243797 2.256505 54 6 0 4.712980 -0.860025 -0.224759 55 1 0 4.375072 -0.799746 -1.257358 56 6 0 5.527823 -2.061581 0.095533 57 1 0 5.043180 -2.975535 -0.250156 58 1 0 5.748335 -2.164027 1.155883 59 17 0 7.124581 -2.019191 -0.760270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3918333 0.0768160 0.0684236 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.0515055830 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000007 0.000033 0.000035 Rot= 1.000000 -0.000007 -0.000013 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96690635 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13484424D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73410520D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057021 -0.000188939 0.000094472 2 6 0.000020528 0.000250951 -0.000148178 3 6 -0.000187798 0.000000982 -0.000054651 4 6 0.000089998 -0.000090320 0.000003989 5 6 -0.000121427 0.000162740 -0.000091474 6 6 0.000115699 -0.000315359 0.000133455 7 1 -0.000007935 0.000010538 -0.000006062 8 1 0.000019776 0.000022795 -0.000057543 9 1 -0.000021821 -0.000008003 -0.000030425 10 1 -0.000053935 -0.000023266 0.000004386 11 1 0.000000824 -0.000004789 0.000027910 12 1 -0.000031819 0.000000814 -0.000020432 13 6 0.000024486 0.000036852 -0.000126914 14 1 -0.000036592 -0.000013510 0.000036399 15 1 0.000025712 0.000058203 -0.000006783 16 1 0.000028943 -0.000009406 0.000025805 17 6 0.000108559 -0.000133535 0.000113963 18 1 -0.000026835 0.000016259 -0.000024167 19 1 -0.000078283 0.000016472 0.000047122 20 1 0.000002863 0.000107668 -0.000078778 21 6 0.000352721 -0.000114025 0.000085414 22 1 -0.000142586 -0.000004481 0.000107665 23 1 0.000006762 -0.000053638 -0.000094998 24 1 0.000030335 -0.000019972 0.000012607 25 6 0.000055689 0.000146714 0.000045781 26 1 0.000016655 -0.000023073 -0.000004036 27 1 0.000016345 0.000003210 -0.000041869 28 6 -0.000048365 0.000240968 0.000080433 29 1 0.000046932 -0.000038636 0.000017990 30 1 -0.000002046 -0.000009102 -0.000097625 31 6 -0.000015884 -0.000180167 -0.000054151 32 1 0.000024966 0.000044547 0.000014854 33 6 0.000113307 -0.000250425 0.000092446 34 6 -0.000090919 -0.000096012 -0.000203159 35 1 -0.000216994 0.000017955 0.000075864 36 1 0.000144191 0.000139336 0.000082821 37 1 0.000021136 0.000000935 -0.000002356 38 6 -0.000174330 0.000059174 -0.000112560 39 1 -0.000019576 -0.000015884 0.000023324 40 7 0.000464599 0.000457667 -0.000201668 41 1 -0.000234785 -0.000151306 -0.000506535 42 1 -0.000038130 -0.000438918 0.000715321 43 1 -0.000113112 0.000237171 0.000086727 44 1 0.000060363 0.000030587 -0.000113980 45 1 0.000019392 -0.000009420 0.000099669 46 6 -0.000003818 0.000008395 -0.000026252 47 1 -0.000024630 0.000036948 -0.000029959 48 1 0.000061873 0.000030239 -0.000037951 49 6 -0.000004006 -0.000090068 -0.000019480 50 6 0.000070149 0.000182594 -0.000100166 51 1 -0.000210514 -0.000064232 0.000155095 52 1 0.000034633 -0.000128421 0.000022700 53 1 0.000093979 0.000036798 0.000009201 54 6 -0.000015640 0.000087839 0.000137996 55 1 -0.000039313 0.000004725 -0.000135762 56 6 -0.000044880 0.000106405 0.000076176 57 1 -0.000057196 -0.000066203 -0.000014308 58 1 0.000044381 -0.000035077 -0.000031684 59 17 -0.000109643 0.000019704 0.000044316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715321 RMS 0.000129706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 20 Point Number: 222 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13536 NET REACTION COORDINATE UP TO THIS POINT = 30.96912 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236350 0.187532 0.070655 2 6 0 -2.668807 0.222085 -0.527515 3 6 0 -2.221664 -1.125764 -0.255880 4 6 0 -2.801519 -2.207240 -1.049650 5 6 0 -4.288149 -2.296163 -0.527998 6 6 0 -4.968254 -0.950307 -0.645538 7 1 0 -2.859133 0.330844 -1.600848 8 1 0 -2.840028 -1.956246 -2.112439 9 1 0 -2.295744 -3.162766 -0.901848 10 1 0 -4.782270 -3.056196 -1.138258 11 1 0 -4.290258 -2.665121 0.501638 12 1 0 -5.084682 -0.690544 -1.704985 13 6 0 -4.870728 1.524817 -0.315705 14 1 0 -4.775334 1.733918 -1.384013 15 1 0 -5.937436 1.464808 -0.080947 16 1 0 -4.461711 2.363626 0.248506 17 6 0 -4.260539 0.030488 1.589367 18 1 0 -3.692378 0.820144 2.086313 19 1 0 -5.297180 0.111039 1.927730 20 1 0 -3.882157 -0.933147 1.937834 21 6 0 -1.356449 -1.476984 0.879035 22 1 0 -0.349060 -1.612116 0.451806 23 1 0 -1.281870 -0.706416 1.643528 24 1 0 -1.622450 -2.446492 1.308726 25 6 0 -1.815667 1.382108 -0.020413 26 1 0 -2.390060 2.301831 -0.137404 27 1 0 -1.600337 1.290314 1.047656 28 6 0 -0.497413 1.517005 -0.803941 29 1 0 0.097720 0.605428 -0.692188 30 1 0 -0.735010 1.600132 -1.873358 31 6 0 1.458722 2.654521 0.295633 32 1 0 1.955947 3.599875 0.513083 33 6 0 0.309418 2.724653 -0.393531 34 6 0 -0.245317 4.052574 -0.835702 35 1 0 -1.240495 4.247446 -0.419717 36 1 0 0.401706 4.876135 -0.528687 37 1 0 -0.344359 4.093068 -1.926459 38 6 0 2.197454 1.447840 0.787362 39 1 0 1.625458 0.526035 0.638209 40 7 0 -8.180423 -1.078649 0.597684 41 1 0 -8.703797 -1.480758 -0.174743 42 1 0 -8.318686 -1.696841 1.391500 43 1 0 -8.644227 -0.206299 0.831155 44 1 0 -5.984119 -1.011952 -0.224800 45 1 0 2.346254 1.548134 1.869779 46 6 0 3.569944 1.302003 0.099719 47 1 0 3.416180 1.203749 -0.979108 48 1 0 4.133084 2.232729 0.251313 49 6 0 4.396403 0.146672 0.608133 50 6 0 4.835803 0.238474 2.043079 51 1 0 4.002129 0.057961 2.732287 52 1 0 5.627471 -0.467207 2.293737 53 1 0 5.211558 1.243772 2.258741 54 6 0 4.711604 -0.859532 -0.224179 55 1 0 4.373735 -0.798666 -1.257405 56 6 0 5.525769 -2.061683 0.096082 57 1 0 5.040655 -2.975419 -0.250463 58 1 0 5.746300 -2.165741 1.155978 59 17 0 7.122502 -2.019402 -0.759523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3917649 0.0768609 0.0684614 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.1412534299 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000081 0.000030 -0.000004 Rot= 1.000000 -0.000015 -0.000008 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96690540 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13632320D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73425375D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022882 0.000306041 -0.000237878 2 6 0.000153288 -0.000333869 0.000127029 3 6 0.000395843 -0.000155776 0.000006333 4 6 -0.000094589 0.000132566 -0.000065916 5 6 0.000393295 -0.000657536 0.000185733 6 6 -0.000320099 0.000584611 -0.000405776 7 1 -0.000030256 -0.000041946 0.000083219 8 1 -0.000033057 0.000018720 0.000045958 9 1 -0.000013339 -0.000013340 0.000088801 10 1 0.000047048 0.000081264 0.000037344 11 1 -0.000012207 -0.000002260 -0.000085856 12 1 0.000100016 0.000018103 0.000030110 13 6 -0.000042936 -0.000236269 0.000163406 14 1 0.000134219 0.000009905 -0.000068824 15 1 -0.000109362 -0.000024327 0.000021625 16 1 0.000026961 0.000066657 0.000028346 17 6 -0.000145526 0.000022863 -0.000146581 18 1 0.000044563 -0.000037414 0.000056926 19 1 0.000232349 0.000037245 -0.000043256 20 1 -0.000044106 -0.000067041 0.000153811 21 6 -0.000497276 0.000216360 -0.000300983 22 1 0.000219556 -0.000027431 -0.000188199 23 1 0.000034097 0.000062168 0.000134337 24 1 -0.000068222 0.000011635 -0.000035068 25 6 -0.000105209 -0.000117822 -0.000062078 26 1 -0.000018698 0.000014463 0.000055217 27 1 -0.000045253 0.000036114 0.000052255 28 6 0.000050057 -0.000487341 -0.000186547 29 1 -0.000115239 0.000075083 -0.000012918 30 1 -0.000037846 0.000003509 0.000127685 31 6 0.000053674 0.000226760 0.000094263 32 1 -0.000043370 -0.000072400 -0.000009580 33 6 -0.000108388 0.000432115 -0.000126214 34 6 0.000150776 0.000229937 0.000194203 35 1 0.000127416 -0.000003633 -0.000032146 36 1 -0.000114570 -0.000132832 0.000003204 37 1 -0.000035882 -0.000080392 -0.000104648 38 6 0.000280257 0.000084238 0.000115227 39 1 0.000048183 -0.000033735 0.000014589 40 7 -0.000673770 -0.000251312 0.000086537 41 1 0.000513352 0.000302335 0.000828441 42 1 0.000050332 0.000382303 -0.000711932 43 1 0.000176877 -0.000326666 -0.000102834 44 1 -0.000041491 -0.000110949 0.000212683 45 1 -0.000032819 -0.000075581 -0.000182427 46 6 -0.000055763 -0.000129460 0.000209737 47 1 0.000054415 -0.000044177 0.000001671 48 1 -0.000149576 -0.000033004 0.000007790 49 6 -0.000052147 0.000201021 0.000040747 50 6 -0.000544179 -0.000289549 0.000152862 51 1 0.000429111 0.000201377 -0.000336770 52 1 0.000000655 -0.000035819 -0.000041344 53 1 0.000004282 0.000017967 -0.000001299 54 6 -0.000078117 0.000011520 -0.000092565 55 1 0.000110170 -0.000046777 0.000265770 56 6 -0.000189065 -0.000083259 -0.000273476 57 1 0.000014332 0.000095908 0.000030032 58 1 0.000034690 0.000060330 0.000179825 59 17 -0.000050337 0.000008800 0.000019394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828441 RMS 0.000200177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 20 Point Number: 223 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14416 NET REACTION COORDINATE UP TO THIS POINT = 31.11327 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.233936 0.186858 0.069638 2 6 0 -2.666851 0.220106 -0.528370 3 6 0 -2.219343 -1.127460 -0.258025 4 6 0 -2.799577 -2.208510 -1.051594 5 6 0 -4.285134 -2.297969 -0.528922 6 6 0 -4.967019 -0.950682 -0.646465 7 1 0 -2.857851 0.329180 -1.601298 8 1 0 -2.838725 -1.957403 -2.114296 9 1 0 -2.294059 -3.164169 -0.903018 10 1 0 -4.779643 -3.057403 -1.139112 11 1 0 -4.287048 -2.667220 0.500386 12 1 0 -5.084141 -0.691021 -1.705660 13 6 0 -4.868122 1.524294 -0.314639 14 1 0 -4.767940 1.736729 -1.382014 15 1 0 -5.935825 1.462123 -0.084162 16 1 0 -4.462296 2.362085 0.253488 17 6 0 -4.258003 0.028971 1.588430 18 1 0 -3.685978 0.815535 2.085947 19 1 0 -5.293372 0.114576 1.927711 20 1 0 -3.884427 -0.936371 1.938128 21 6 0 -1.355707 -1.478090 0.876533 22 1 0 -0.347998 -1.613511 0.448447 23 1 0 -1.280706 -0.708106 1.641750 24 1 0 -1.622126 -2.448026 1.305355 25 6 0 -1.814861 1.380491 -0.020594 26 1 0 -2.390278 2.299745 -0.136223 27 1 0 -1.599578 1.288428 1.047500 28 6 0 -0.496937 1.516997 -0.804828 29 1 0 0.098719 0.606043 -0.694174 30 1 0 -0.736374 1.601033 -1.873543 31 6 0 1.457905 2.656684 0.296411 32 1 0 1.954629 3.601968 0.514550 33 6 0 0.309351 2.726504 -0.394424 34 6 0 -0.243585 4.054169 -0.838951 35 1 0 -1.242310 4.247456 -0.430317 36 1 0 0.400066 4.877829 -0.525816 37 1 0 -0.334710 4.094303 -1.930915 38 6 0 2.196377 1.449700 0.788209 39 1 0 1.624415 0.527854 0.638425 40 7 0 -8.177312 -1.075072 0.604445 41 1 0 -8.697785 -1.469351 -0.171632 42 1 0 -8.316545 -1.700514 1.391470 43 1 0 -8.639366 -0.204155 0.844926 44 1 0 -5.981201 -1.014607 -0.221581 45 1 0 2.344208 1.548366 1.870433 46 6 0 3.568761 1.303217 0.102081 47 1 0 3.417199 1.206679 -0.977087 48 1 0 4.131528 2.233603 0.256140 49 6 0 4.393387 0.146878 0.609150 50 6 0 4.831546 0.235653 2.043803 51 1 0 3.997959 0.061740 2.732459 52 1 0 5.619505 -0.473707 2.295152 53 1 0 5.212522 1.239057 2.258720 54 6 0 4.708595 -0.858203 -0.224343 55 1 0 4.372695 -0.795745 -1.257485 56 6 0 5.521136 -2.061207 0.094792 57 1 0 5.035522 -2.973902 -0.253236 58 1 0 5.740772 -2.166369 1.155204 59 17 0 7.119286 -2.019039 -0.758495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3915168 0.0769368 0.0685195 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.4544928914 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000140 -0.000035 0.000004 Rot= 1.000000 -0.000016 -0.000006 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96691964 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13547128D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73469306D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004642 -0.000218853 0.000146377 2 6 -0.000082664 0.000067504 0.000026271 3 6 -0.000122602 0.000112382 -0.000012756 4 6 0.000055795 -0.000091005 -0.000100342 5 6 -0.000162959 0.000414431 -0.000092304 6 6 0.000279555 -0.000410988 0.000278506 7 1 0.000009584 0.000040117 -0.000110386 8 1 0.000001485 -0.000042850 0.000024824 9 1 0.000020364 0.000037336 -0.000065395 10 1 -0.000029874 -0.000062905 -0.000066683 11 1 -0.000010729 0.000043047 0.000033795 12 1 -0.000077053 -0.000011547 -0.000002362 13 6 -0.000088215 -0.000045377 -0.000107326 14 1 -0.000009511 0.000025341 0.000008830 15 1 0.000017228 0.000009617 -0.000048250 16 1 0.000030512 0.000018063 0.000043305 17 6 0.000202477 -0.000075609 0.000033992 18 1 0.000036605 0.000007194 -0.000021563 19 1 -0.000140775 0.000059151 -0.000007124 20 1 -0.000034338 0.000003583 -0.000089529 21 6 0.000262415 -0.000210502 0.000053689 22 1 -0.000054484 -0.000009772 0.000061384 23 1 0.000018568 0.000023933 0.000013220 24 1 0.000051736 0.000071227 -0.000012467 25 6 0.000131020 -0.000054456 -0.000027983 26 1 0.000003569 0.000019676 -0.000026961 27 1 0.000016320 -0.000016058 0.000008954 28 6 -0.000024385 0.000343201 0.000028830 29 1 0.000043888 -0.000032048 -0.000003005 30 1 0.000032251 -0.000026000 -0.000020612 31 6 -0.000112454 0.000026384 -0.000013648 32 1 0.000016782 0.000009862 -0.000005144 33 6 -0.000036179 -0.000199864 0.000010888 34 6 -0.000219540 -0.000007394 -0.000086034 35 1 0.000217305 -0.000034214 -0.000088710 36 1 -0.000039180 -0.000038582 -0.000088886 37 1 0.000004083 0.000065182 0.000222233 38 6 -0.000166191 -0.000186451 -0.000013090 39 1 -0.000001567 0.000038235 -0.000023322 40 7 0.000388167 0.000291073 0.000653149 41 1 -0.000306575 -0.000183666 -0.000338139 42 1 -0.000027106 0.000144879 -0.000194379 43 1 0.000007842 -0.000158653 -0.000023389 44 1 -0.000013151 0.000102620 -0.000114171 45 1 0.000009004 0.000063995 0.000107733 46 6 0.000027735 0.000193973 -0.000015272 47 1 -0.000061357 0.000003504 -0.000072453 48 1 0.000036667 0.000002926 -0.000028405 49 6 -0.000076862 -0.000075116 -0.000033913 50 6 0.000265095 0.000134117 -0.000029535 51 1 -0.000315425 -0.000082242 0.000178264 52 1 0.000022424 -0.000095132 0.000014327 53 1 0.000123741 0.000099541 0.000056358 54 6 0.000000279 0.000022938 0.000023218 55 1 -0.000062932 0.000039119 -0.000116074 56 6 0.000095632 -0.000141263 0.000196861 57 1 0.000015965 -0.000019314 -0.000012657 58 1 -0.000049202 0.000001799 -0.000112792 59 17 -0.000114143 -0.000006087 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653149 RMS 0.000127164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 20 Point Number: 224 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13364 NET REACTION COORDINATE UP TO THIS POINT = 31.24691 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.233421 0.184534 0.070372 2 6 0 -2.666370 0.220024 -0.528984 3 6 0 -2.218438 -1.127453 -0.258509 4 6 0 -2.798617 -2.208567 -1.052992 5 6 0 -4.285215 -2.298397 -0.531562 6 6 0 -4.966178 -0.952701 -0.645574 7 1 0 -2.857562 0.328779 -1.602255 8 1 0 -2.837024 -1.957202 -2.115689 9 1 0 -2.292399 -3.163893 -0.906056 10 1 0 -4.778787 -3.057270 -1.143924 11 1 0 -4.287294 -2.669982 0.496917 12 1 0 -5.086002 -0.691520 -1.704169 13 6 0 -4.867191 1.522515 -0.314589 14 1 0 -4.752596 1.743331 -1.378999 15 1 0 -5.937702 1.455389 -0.099814 16 1 0 -4.471546 2.357377 0.266046 17 6 0 -4.255835 0.025999 1.588684 18 1 0 -3.666098 0.800075 2.085448 19 1 0 -5.288807 0.132385 1.930967 20 1 0 -3.900691 -0.947931 1.933176 21 6 0 -1.352471 -1.478839 0.875432 22 1 0 -0.345634 -1.614155 0.446710 23 1 0 -1.276695 -0.708974 1.640495 24 1 0 -1.618147 -2.448275 1.304341 25 6 0 -1.814391 1.381046 -0.022011 26 1 0 -2.390638 2.299778 -0.137790 27 1 0 -1.598171 1.289093 1.045774 28 6 0 -0.497145 1.518684 -0.806472 29 1 0 0.099283 0.607807 -0.696003 30 1 0 -0.735776 1.602307 -1.875574 31 6 0 1.456349 2.657037 0.296507 32 1 0 1.953040 3.602528 0.514603 33 6 0 0.308676 2.726794 -0.395421 34 6 0 -0.244409 4.054469 -0.841063 35 1 0 -1.239666 4.251921 -0.427941 36 1 0 0.403219 4.878201 -0.535927 37 1 0 -0.341599 4.091783 -1.931851 38 6 0 2.194391 1.450083 0.789265 39 1 0 1.622769 0.528416 0.638695 40 7 0 -8.173956 -1.069649 0.608500 41 1 0 -8.701473 -1.450713 -0.172927 42 1 0 -8.309137 -1.709338 1.385241 43 1 0 -8.636899 -0.203627 0.868141 44 1 0 -5.980846 -1.014769 -0.221881 45 1 0 2.341119 1.550127 1.871869 46 6 0 3.567627 1.304596 0.103354 47 1 0 3.414990 1.208703 -0.976227 48 1 0 4.130780 2.234841 0.257860 49 6 0 4.392228 0.147113 0.610099 50 6 0 4.830470 0.235452 2.045803 51 1 0 3.993401 0.064727 2.733051 52 1 0 5.614017 -0.478268 2.298600 53 1 0 5.216156 1.237030 2.261264 54 6 0 4.706946 -0.857690 -0.224042 55 1 0 4.370112 -0.793693 -1.257231 56 6 0 5.519127 -2.062091 0.093981 57 1 0 5.033671 -2.973598 -0.257145 58 1 0 5.736095 -2.169256 1.154276 59 17 0 7.118345 -2.019206 -0.757831 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3913636 0.0769716 0.0685496 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.4732486459 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000045 -0.000002 -0.000073 Rot= 1.000000 -0.000030 -0.000003 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96691479 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13510568D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73592474D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132115 0.000308709 -0.000222886 2 6 0.000217945 -0.000275490 -0.000054557 3 6 0.000281201 -0.000150268 -0.000038677 4 6 -0.000056896 0.000245127 0.000010944 5 6 0.000394704 -0.000798588 -0.000014352 6 6 -0.000365528 0.000584610 -0.000452787 7 1 -0.000042730 -0.000013170 0.000155549 8 1 -0.000027406 0.000079879 0.000049536 9 1 -0.000021928 -0.000085642 0.000116639 10 1 0.000012887 0.000145836 0.000115004 11 1 0.000016887 -0.000061969 0.000014352 12 1 0.000126680 0.000056924 -0.000055425 13 6 0.000201801 0.000200545 0.000200461 14 1 -0.000049546 -0.000051270 0.000151240 15 1 -0.000070423 0.000009403 0.000047628 16 1 -0.000071581 -0.000184873 -0.000242432 17 6 -0.000131084 0.000074215 -0.000022906 18 1 -0.000115704 -0.000074524 -0.000020944 19 1 0.000213150 -0.000095989 -0.000013480 20 1 0.000039586 -0.000003962 0.000194024 21 6 -0.000348165 0.000278730 -0.000375398 22 1 0.000196224 -0.000006326 -0.000139929 23 1 -0.000009475 0.000095005 0.000107032 24 1 -0.000109060 -0.000248003 0.000125671 25 6 -0.000228114 -0.000091568 -0.000083587 26 1 -0.000037950 0.000063068 0.000044761 27 1 0.000013674 0.000010476 0.000083711 28 6 0.000089715 -0.000543498 -0.000209519 29 1 -0.000116308 0.000052265 -0.000019140 30 1 -0.000023592 0.000021412 0.000112551 31 6 0.000091572 0.000153286 0.000049302 32 1 -0.000022768 -0.000095390 -0.000003825 33 6 -0.000158625 0.000535052 -0.000128197 34 6 0.000466704 0.000072936 0.000124058 35 1 -0.000184976 -0.000022348 0.000171469 36 1 -0.000096502 -0.000133291 0.000065551 37 1 -0.000039158 -0.000048685 -0.000280269 38 6 0.000136554 0.000225587 0.000067276 39 1 -0.000017209 -0.000081861 0.000022657 40 7 -0.001231115 -0.000053779 -0.000640296 41 1 0.000876968 0.000613909 0.001427996 42 1 0.000009943 0.000242133 -0.000454399 43 1 0.000398900 -0.000713394 -0.000247465 44 1 -0.000001654 -0.000113315 0.000215785 45 1 0.000015084 -0.000088292 -0.000124775 46 6 -0.000056158 -0.000143791 0.000010367 47 1 0.000107693 -0.000004644 0.000238962 48 1 -0.000081399 -0.000083275 -0.000021756 49 6 0.000043305 0.000265376 0.000224778 50 6 -0.000629426 -0.000217101 -0.000080314 51 1 0.000378025 0.000147851 -0.000218204 52 1 0.000047869 -0.000066587 -0.000017842 53 1 0.000022138 0.000032065 -0.000019363 54 6 0.000026225 -0.000097674 -0.000091616 55 1 0.000084520 -0.000057949 0.000136574 56 6 -0.000203010 0.000255723 -0.000314085 57 1 -0.000026632 -0.000048054 0.000023233 58 1 0.000146985 -0.000039420 0.000152413 59 17 -0.000214933 0.000023868 0.000148902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427996 RMS 0.000257544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 20 Point Number: 225 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14538 NET REACTION COORDINATE UP TO THIS POINT = 31.39229 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.231050 0.183278 0.070100 2 6 0 -2.664947 0.219124 -0.530540 3 6 0 -2.215993 -1.128272 -0.261589 4 6 0 -2.796117 -2.208904 -1.055843 5 6 0 -4.281328 -2.300420 -0.532021 6 6 0 -4.964136 -0.954034 -0.646084 7 1 0 -2.857359 0.328993 -1.603183 8 1 0 -2.836365 -1.956460 -2.118126 9 1 0 -2.289187 -3.164114 -0.909159 10 1 0 -4.775698 -3.059483 -1.142930 11 1 0 -4.281550 -2.671641 0.496723 12 1 0 -5.084282 -0.692952 -1.704679 13 6 0 -4.866726 1.521012 -0.312653 14 1 0 -4.759107 1.739345 -1.378038 15 1 0 -5.935983 1.454148 -0.091060 16 1 0 -4.467690 2.356802 0.262724 17 6 0 -4.253423 0.023704 1.588543 18 1 0 -3.670404 0.802066 2.085896 19 1 0 -5.287151 0.122219 1.929855 20 1 0 -3.891702 -0.946896 1.935572 21 6 0 -1.350025 -1.479538 0.871394 22 1 0 -0.342694 -1.612554 0.441929 23 1 0 -1.275469 -0.710166 1.637484 24 1 0 -1.614130 -2.450402 1.299702 25 6 0 -1.813410 1.379904 -0.023153 26 1 0 -2.390049 2.298765 -0.137461 27 1 0 -1.596326 1.287038 1.044544 28 6 0 -0.496532 1.518828 -0.808631 29 1 0 0.100217 0.608271 -0.699403 30 1 0 -0.736492 1.603771 -1.877087 31 6 0 1.455808 2.658865 0.296001 32 1 0 1.952272 3.604155 0.514530 33 6 0 0.308642 2.728290 -0.397142 34 6 0 -0.243989 4.055776 -0.841855 35 1 0 -1.238731 4.252679 -0.426212 36 1 0 0.403734 4.878558 -0.536294 37 1 0 -0.343076 4.093835 -1.932788 38 6 0 2.193197 1.451890 0.789616 39 1 0 1.621453 0.530155 0.638689 40 7 0 -8.172629 -1.065157 0.614652 41 1 0 -8.698979 -1.445494 -0.164509 42 1 0 -8.310630 -1.701936 1.392054 43 1 0 -8.630679 -0.197292 0.870892 44 1 0 -5.977569 -1.017919 -0.219614 45 1 0 2.339193 1.551244 1.872187 46 6 0 3.567081 1.305786 0.105660 47 1 0 3.416918 1.211246 -0.973879 48 1 0 4.130278 2.235402 0.262165 49 6 0 4.390033 0.147496 0.611765 50 6 0 4.826995 0.233524 2.047115 51 1 0 3.990231 0.066944 2.734516 52 1 0 5.608183 -0.482683 2.300373 53 1 0 5.216404 1.233788 2.262123 54 6 0 4.704973 -0.856650 -0.223239 55 1 0 4.369995 -0.791706 -1.256703 56 6 0 5.515632 -2.061474 0.094408 57 1 0 5.029254 -2.972843 -0.256210 58 1 0 5.733712 -2.169733 1.154639 59 17 0 7.114214 -2.019574 -0.757212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3911465 0.0770389 0.0686020 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.7544591907 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000139 0.000018 0.000079 Rot= 1.000000 -0.000011 -0.000011 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96693460 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13586781D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73533264D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030884 0.000013756 -0.000071750 2 6 0.000057435 -0.000081577 0.000082535 3 6 0.000028290 0.000048795 -0.000034957 4 6 0.000012899 -0.000094716 -0.000058517 5 6 0.000025654 0.000019236 0.000041132 6 6 0.000031505 -0.000070125 0.000033750 7 1 -0.000030751 -0.000011462 -0.000050397 8 1 -0.000010780 -0.000024642 -0.000019505 9 1 -0.000033014 0.000023239 -0.000042281 10 1 -0.000019775 -0.000009030 -0.000042586 11 1 -0.000013089 0.000047146 -0.000050751 12 1 0.000003549 0.000004268 0.000022881 13 6 -0.000056212 -0.000293178 -0.000096725 14 1 -0.000012267 -0.000001852 -0.000038641 15 1 0.000009402 0.000022476 0.000031777 16 1 0.000116959 0.000162419 0.000125756 17 6 0.000000594 0.000018941 -0.000018069 18 1 0.000024674 0.000096584 0.000036990 19 1 -0.000016974 -0.000008860 0.000006087 20 1 0.000074209 -0.000087007 -0.000037811 21 6 0.000051715 -0.000045827 0.000108178 22 1 -0.000019686 0.000002835 0.000023310 23 1 0.000030035 -0.000051443 -0.000027064 24 1 0.000021465 0.000120891 -0.000069159 25 6 0.000019641 0.000088814 -0.000004281 26 1 0.000029863 -0.000043454 0.000029289 27 1 -0.000007470 0.000021619 -0.000015100 28 6 -0.000010982 0.000069350 0.000054581 29 1 0.000005868 0.000013746 -0.000015461 30 1 -0.000011152 -0.000017498 -0.000033314 31 6 -0.000068552 -0.000055730 -0.000028775 32 1 0.000015919 0.000024729 0.000011974 33 6 0.000112351 -0.000109596 0.000017356 34 6 -0.000212472 -0.000047733 -0.000050352 35 1 -0.000028697 0.000007625 -0.000023329 36 1 0.000117842 0.000149262 0.000073657 37 1 -0.000018883 -0.000017772 -0.000033841 38 6 0.000016827 -0.000020972 -0.000001919 39 1 0.000015621 0.000011210 0.000003321 40 7 0.000503909 0.000091880 0.000132970 41 1 -0.000237427 -0.000170398 -0.000355221 42 1 -0.000030709 -0.000175410 0.000202789 43 1 -0.000164555 0.000342007 0.000105527 44 1 -0.000027392 0.000008159 -0.000028646 45 1 -0.000022621 -0.000001815 0.000003585 46 6 -0.000052954 0.000004954 0.000053482 47 1 -0.000033007 -0.000001648 -0.000077927 48 1 0.000035389 0.000039963 -0.000001702 49 6 -0.000031665 -0.000099393 -0.000054970 50 6 0.000008846 0.000032810 0.000061934 51 1 -0.000052150 0.000008722 0.000002564 52 1 0.000003159 -0.000054054 -0.000008199 53 1 0.000065591 0.000047112 0.000036338 54 6 -0.000110444 0.000135140 0.000098983 55 1 -0.000011034 0.000009342 -0.000014093 56 6 -0.000074473 -0.000165291 0.000038821 57 1 -0.000007506 0.000024806 -0.000011170 58 1 -0.000006323 0.000049116 0.000012836 59 17 0.000024689 -0.000000468 -0.000035891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503909 RMS 0.000085545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 20 Point Number: 226 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13034 NET REACTION COORDINATE UP TO THIS POINT = 31.52262 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.230960 0.182181 0.068784 2 6 0 -2.664383 0.218442 -0.531092 3 6 0 -2.214897 -1.128755 -0.263219 4 6 0 -2.795221 -2.209675 -1.057798 5 6 0 -4.280256 -2.300964 -0.532876 6 6 0 -4.963226 -0.955472 -0.647071 7 1 0 -2.856659 0.328851 -1.604073 8 1 0 -2.836588 -1.957481 -2.120139 9 1 0 -2.288161 -3.164701 -0.912709 10 1 0 -4.774134 -3.060670 -1.143775 11 1 0 -4.280407 -2.670844 0.495994 12 1 0 -5.082297 -0.694338 -1.705659 13 6 0 -4.867987 1.518160 -0.313970 14 1 0 -4.776077 1.728604 -1.382711 15 1 0 -5.933801 1.456033 -0.075263 16 1 0 -4.458427 2.357946 0.250304 17 6 0 -4.251201 0.023484 1.587339 18 1 0 -3.685651 0.815756 2.084176 19 1 0 -5.287426 0.099276 1.927771 20 1 0 -3.867381 -0.939022 1.934592 21 6 0 -1.347904 -1.480045 0.869793 22 1 0 -0.340927 -1.613484 0.439986 23 1 0 -1.272401 -0.711224 1.635914 24 1 0 -1.612421 -2.450228 1.297183 25 6 0 -1.812469 1.379004 -0.022687 26 1 0 -2.389179 2.297839 -0.133846 27 1 0 -1.594079 1.284154 1.044618 28 6 0 -0.497126 1.519931 -0.809885 29 1 0 0.100460 0.609447 -0.703985 30 1 0 -0.738822 1.606456 -1.878179 31 6 0 1.454479 2.658915 0.296306 32 1 0 1.950339 3.604335 0.516364 33 6 0 0.307838 2.728437 -0.397310 34 6 0 -0.246716 4.056150 -0.841278 35 1 0 -1.245689 4.247686 -0.434468 36 1 0 0.395554 4.880899 -0.526626 37 1 0 -0.336177 4.098337 -1.932795 38 6 0 2.191915 1.451618 0.789408 39 1 0 1.620633 0.530074 0.636585 40 7 0 -8.167626 -1.058775 0.619629 41 1 0 -8.704336 -1.440027 -0.155100 42 1 0 -8.306182 -1.689909 1.402131 43 1 0 -8.619005 -0.185135 0.874506 44 1 0 -5.977602 -1.019611 -0.222692 45 1 0 2.335867 1.550407 1.872296 46 6 0 3.566417 1.306162 0.106597 47 1 0 3.416468 1.212016 -0.973489 48 1 0 4.130012 2.235691 0.263950 49 6 0 4.388734 0.147087 0.612877 50 6 0 4.826074 0.232947 2.048779 51 1 0 3.987871 0.067520 2.735230 52 1 0 5.605659 -0.484818 2.302258 53 1 0 5.217085 1.232674 2.264109 54 6 0 4.702841 -0.856737 -0.222283 55 1 0 4.367523 -0.790586 -1.255666 56 6 0 5.513761 -2.062482 0.094272 57 1 0 5.027691 -2.973020 -0.258133 58 1 0 5.730663 -2.170596 1.154750 59 17 0 7.113874 -2.019146 -0.756865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3911442 0.0770726 0.0686331 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.8571245589 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000008 0.000063 0.000014 Rot= 1.000000 0.000001 -0.000011 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96692774 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13402133D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73595305D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208336 -0.000034625 0.000104622 2 6 -0.000016943 0.000215514 -0.000245715 3 6 0.000205798 -0.000230335 0.000022276 4 6 0.000018638 0.000312555 0.000042491 5 6 0.000121461 -0.000314494 -0.000135776 6 6 -0.000095930 0.000068273 -0.000206137 7 1 0.000024677 0.000013399 0.000142840 8 1 -0.000000345 0.000082601 0.000036072 9 1 0.000052437 -0.000140135 0.000120160 10 1 -0.000019855 0.000073279 0.000108946 11 1 0.000032874 -0.000138262 0.000136459 12 1 0.000006901 0.000016906 -0.000076107 13 6 0.000060165 0.000631295 0.000179259 14 1 0.000056395 -0.000005036 0.000177999 15 1 -0.000065746 0.000003025 -0.000072839 16 1 -0.000206313 -0.000427774 -0.000324141 17 6 0.000064894 -0.000036767 0.000164941 18 1 -0.000076155 -0.000287993 -0.000114972 19 1 0.000164571 -0.000000714 -0.000014216 20 1 -0.000201154 0.000224502 0.000041586 21 6 -0.000047201 0.000221805 -0.000555200 22 1 0.000039747 -0.000024039 -0.000042056 23 1 -0.000020140 0.000098261 0.000070691 24 1 -0.000072544 -0.000389440 0.000209613 25 6 -0.000061278 -0.000218803 0.000084588 26 1 -0.000076036 0.000073274 -0.000046686 27 1 0.000012243 -0.000005410 -0.000051883 28 6 0.000015397 -0.000268103 -0.000305336 29 1 -0.000044790 -0.000005317 0.000040135 30 1 0.000010440 0.000018946 0.000175368 31 6 0.000133816 0.000071844 0.000063525 32 1 -0.000030429 -0.000059007 -0.000004381 33 6 -0.000286488 0.000454502 -0.000097032 34 6 0.000621008 0.000151752 0.000113444 35 1 -0.000200322 -0.000002425 0.000154150 36 1 -0.000199373 -0.000265594 -0.000083484 37 1 0.000001511 -0.000049474 -0.000111228 38 6 -0.000024186 0.000150862 -0.000052282 39 1 -0.000038680 -0.000064662 0.000024594 40 7 -0.001182561 0.000393351 -0.000716365 41 1 0.000839294 0.000533698 0.001198495 42 1 -0.000005317 -0.000037850 -0.000114987 43 1 0.000407605 -0.000795682 -0.000264645 44 1 0.000066866 0.000033117 0.000093276 45 1 0.000056614 -0.000058267 0.000001094 46 6 0.000000986 -0.000014459 -0.000042321 47 1 0.000068681 0.000029087 0.000225649 48 1 -0.000077343 -0.000097737 -0.000032789 49 6 0.000021572 0.000352220 0.000341379 50 6 -0.000374482 0.000019622 -0.000156461 51 1 0.000172921 0.000065694 -0.000052185 52 1 0.000032548 -0.000070812 0.000011569 53 1 0.000007262 -0.000055105 -0.000020984 54 6 0.000205558 -0.000371838 -0.000221900 55 1 0.000025054 -0.000060081 0.000035821 56 6 -0.000025259 0.000450974 -0.000128105 57 1 -0.000010174 -0.000120354 -0.000004173 58 1 0.000093437 -0.000098821 -0.000035485 59 17 -0.000390658 -0.000010942 0.000208828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198495 RMS 0.000239880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 20 Point Number: 227 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14778 NET REACTION COORDINATE UP TO THIS POINT = 31.67041 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.229105 0.180265 0.069595 2 6 0 -2.663606 0.217943 -0.532788 3 6 0 -2.213295 -1.129650 -0.266321 4 6 0 -2.794181 -2.209819 -1.060661 5 6 0 -4.278200 -2.303180 -0.533644 6 6 0 -4.962344 -0.957430 -0.646113 7 1 0 -2.857399 0.329100 -1.605072 8 1 0 -2.836871 -1.956224 -2.122570 9 1 0 -2.286324 -3.164910 -0.915994 10 1 0 -4.773047 -3.062470 -1.143885 11 1 0 -4.276018 -2.674656 0.495053 12 1 0 -5.083804 -0.695955 -1.704466 13 6 0 -4.867091 1.517142 -0.311895 14 1 0 -4.767476 1.732344 -1.378620 15 1 0 -5.934562 1.451392 -0.081915 16 1 0 -4.463485 2.354392 0.258099 17 6 0 -4.248845 0.020161 1.588015 18 1 0 -3.674303 0.805006 2.084994 19 1 0 -5.283398 0.106654 1.929843 20 1 0 -3.875849 -0.946352 1.934445 21 6 0 -1.345508 -1.482052 0.864966 22 1 0 -0.338901 -1.614908 0.433942 23 1 0 -1.269763 -0.713665 1.631733 24 1 0 -1.609200 -2.453312 1.292705 25 6 0 -1.812532 1.378441 -0.024298 26 1 0 -2.390218 2.296965 -0.135339 27 1 0 -1.593546 1.283384 1.042774 28 6 0 -0.497261 1.520400 -0.811810 29 1 0 0.100603 0.610159 -0.705869 30 1 0 -0.739335 1.607691 -1.879510 31 6 0 1.453438 2.660235 0.295811 32 1 0 1.949074 3.605556 0.516286 33 6 0 0.307019 2.729859 -0.398547 34 6 0 -0.246099 4.057323 -0.842921 35 1 0 -1.245694 4.249070 -0.436034 36 1 0 0.396143 4.881302 -0.527943 37 1 0 -0.335320 4.099024 -1.934898 38 6 0 2.190698 1.452918 0.789338 39 1 0 1.619618 0.531205 0.635950 40 7 0 -8.167514 -1.052269 0.625595 41 1 0 -8.699348 -1.423652 -0.154419 42 1 0 -8.306797 -1.694142 1.399483 43 1 0 -8.618192 -0.182371 0.889710 44 1 0 -5.975180 -1.021392 -0.218258 45 1 0 2.334070 1.551194 1.872381 46 6 0 3.566246 1.307875 0.108434 47 1 0 3.418524 1.215453 -0.971602 48 1 0 4.129623 2.236883 0.268174 49 6 0 4.387686 0.147936 0.614119 50 6 0 4.823131 0.231981 2.050072 51 1 0 3.984109 0.072224 2.736148 52 1 0 5.598713 -0.489702 2.305152 53 1 0 5.219400 1.229649 2.264986 54 6 0 4.702605 -0.855439 -0.222062 55 1 0 4.368921 -0.788121 -1.255823 56 6 0 5.511782 -2.061851 0.094113 57 1 0 5.025007 -2.971952 -0.259202 58 1 0 5.728405 -2.172181 1.154340 59 17 0 7.111708 -2.019761 -0.755421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3909226 0.0771104 0.0686612 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1932.9499324211 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000094 -0.000025 -0.000007 Rot= 1.000000 -0.000028 -0.000007 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96694685 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13597387D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73542443D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059656 -0.000007621 -0.000110018 2 6 -0.000022873 -0.000186138 0.000077908 3 6 -0.000029965 0.000096413 -0.000016242 4 6 0.000024945 -0.000126863 -0.000046467 5 6 0.000006863 0.000023108 0.000058711 6 6 0.000107569 0.000011248 0.000075409 7 1 -0.000012319 0.000008394 -0.000047924 8 1 -0.000021420 -0.000037509 -0.000020312 9 1 -0.000030038 0.000065964 -0.000057514 10 1 -0.000010844 -0.000025645 -0.000035978 11 1 -0.000006595 0.000053353 -0.000073093 12 1 -0.000009674 -0.000002520 0.000030675 13 6 -0.000017113 -0.000280256 -0.000032554 14 1 0.000021879 0.000018189 -0.000081268 15 1 -0.000050677 -0.000008136 0.000017261 16 1 0.000091416 0.000168764 0.000132493 17 6 0.000021023 -0.000024829 -0.000079040 18 1 0.000063814 0.000070058 0.000046886 19 1 -0.000069238 0.000042425 0.000020499 20 1 0.000032716 -0.000094277 0.000004232 21 6 0.000023967 -0.000095578 0.000059925 22 1 0.000018428 -0.000003051 0.000004764 23 1 0.000044133 0.000017739 0.000023742 24 1 0.000028724 0.000122383 -0.000079368 25 6 0.000054787 0.000037540 -0.000011728 26 1 0.000028830 -0.000019611 0.000009743 27 1 -0.000000150 0.000008047 0.000006887 28 6 0.000005698 0.000099345 0.000085300 29 1 0.000003932 0.000022829 -0.000009752 30 1 -0.000004774 -0.000015141 -0.000085300 31 6 0.000007491 -0.000043500 0.000011229 32 1 0.000003965 0.000004098 0.000001936 33 6 0.000084757 -0.000119803 0.000016482 34 6 -0.000173950 0.000075230 -0.000118192 35 1 0.000132189 -0.000007233 -0.000048837 36 1 -0.000024354 -0.000007599 -0.000031962 37 1 0.000009980 0.000001819 0.000165523 38 6 -0.000026041 0.000050919 -0.000004694 39 1 0.000011320 -0.000004084 0.000008189 40 7 0.000295031 -0.000036297 0.000519407 41 1 -0.000183605 -0.000069450 -0.000196828 42 1 0.000001260 0.000262077 -0.000255993 43 1 -0.000045311 -0.000071870 0.000022298 44 1 -0.000009027 -0.000013120 -0.000032339 45 1 -0.000020067 -0.000023254 -0.000009205 46 6 0.000017433 -0.000058173 0.000099633 47 1 -0.000020472 0.000003565 -0.000091399 48 1 -0.000004719 0.000020704 -0.000013113 49 6 -0.000053663 -0.000102249 -0.000123040 50 6 0.000070082 0.000020943 -0.000010573 51 1 -0.000096167 -0.000019491 0.000049330 52 1 -0.000019253 -0.000030142 -0.000004288 53 1 0.000055539 0.000018611 0.000001828 54 6 -0.000106094 0.000207247 0.000139982 55 1 -0.000010417 -0.000013435 -0.000000635 56 6 -0.000084931 -0.000018720 -0.000037806 57 1 -0.000005174 0.000022162 0.000011028 58 1 0.000010587 0.000006142 0.000061957 59 17 -0.000049777 0.000006280 0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519407 RMS 0.000084120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 20 Point Number: 228 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13262 NET REACTION COORDINATE UP TO THIS POINT = 31.80302 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.228088 0.179367 0.068441 2 6 0 -2.662297 0.216205 -0.533063 3 6 0 -2.211694 -1.130428 -0.266763 4 6 0 -2.792499 -2.210878 -1.061825 5 6 0 -4.276473 -2.304051 -0.535396 6 6 0 -4.961024 -0.958172 -0.646674 7 1 0 -2.856492 0.327227 -1.605548 8 1 0 -2.835442 -1.957276 -2.123841 9 1 0 -2.284504 -3.165557 -0.918593 10 1 0 -4.770884 -3.062743 -1.146837 11 1 0 -4.275050 -2.676032 0.492586 12 1 0 -5.084043 -0.696210 -1.704547 13 6 0 -4.864728 1.515821 -0.312705 14 1 0 -4.752277 1.738939 -1.376952 15 1 0 -5.935039 1.444844 -0.096594 16 1 0 -4.470805 2.351425 0.269127 17 6 0 -4.247095 0.019282 1.586886 18 1 0 -3.656131 0.792975 2.083502 19 1 0 -5.279056 0.125852 1.931655 20 1 0 -3.891411 -0.955384 1.931017 21 6 0 -1.342902 -1.481752 0.864663 22 1 0 -0.336110 -1.612701 0.432876 23 1 0 -1.267156 -0.713691 1.631551 24 1 0 -1.604987 -2.453004 1.291202 25 6 0 -1.811620 1.378072 -0.025059 26 1 0 -2.389821 2.296120 -0.135713 27 1 0 -1.592118 1.283352 1.042048 28 6 0 -0.496464 1.520767 -0.812439 29 1 0 0.102030 0.610987 -0.707063 30 1 0 -0.738077 1.607319 -1.880841 31 6 0 1.453271 2.660577 0.296043 32 1 0 1.949001 3.606002 0.516270 33 6 0 0.307576 2.729969 -0.399218 34 6 0 -0.246588 4.057535 -0.843944 35 1 0 -1.239812 4.255238 -0.426586 36 1 0 0.402088 4.880940 -0.541306 37 1 0 -0.348087 4.094390 -1.934199 38 6 0 2.189467 1.453659 0.790392 39 1 0 1.618253 0.531934 0.637425 40 7 0 -8.162550 -1.048757 0.630221 41 1 0 -8.700694 -1.408819 -0.153263 42 1 0 -8.298575 -1.700604 1.395376 43 1 0 -8.613431 -0.182741 0.909941 44 1 0 -5.973471 -1.023619 -0.217880 45 1 0 2.332130 1.552105 1.873196 46 6 0 3.565051 1.308195 0.109709 47 1 0 3.417235 1.216453 -0.970598 48 1 0 4.128735 2.237176 0.269750 49 6 0 4.385167 0.147813 0.614999 50 6 0 4.821318 0.230732 2.050920 51 1 0 3.980860 0.076690 2.736984 52 1 0 5.592182 -0.495424 2.307224 53 1 0 5.223855 1.226276 2.264229 54 6 0 4.698529 -0.854701 -0.221524 55 1 0 4.364738 -0.786584 -1.255264 56 6 0 5.507204 -2.061852 0.093620 57 1 0 5.020209 -2.971153 -0.261065 58 1 0 5.723399 -2.173363 1.154139 59 17 0 7.108516 -2.018761 -0.755059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3908761 0.0771828 0.0687219 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.2711139990 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000134 -0.000015 -0.000014 Rot= 1.000000 -0.000013 -0.000007 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96694009 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13396714D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73710189D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308443 -0.000275956 0.000342565 2 6 0.000035682 0.000525090 -0.000263537 3 6 0.000201116 -0.000326127 0.000095225 4 6 0.000044283 0.000365275 -0.000017054 5 6 -0.000040072 0.000109104 -0.000263901 6 6 -0.000042595 -0.000324731 -0.000019638 7 1 0.000053679 -0.000006605 0.000097930 8 1 0.000039341 0.000061474 0.000074655 9 1 0.000091030 -0.000212616 0.000114872 10 1 -0.000064126 0.000004405 0.000034823 11 1 0.000016472 -0.000115116 0.000198456 12 1 -0.000006781 0.000010957 -0.000095314 13 6 -0.000029596 0.000841103 0.000140395 14 1 -0.000072255 -0.000024197 0.000192224 15 1 0.000109963 0.000083427 -0.000003974 16 1 -0.000182193 -0.000502819 -0.000436071 17 6 0.000164864 -0.000161268 0.000263371 18 1 -0.000206570 -0.000202440 -0.000166243 19 1 0.000093197 -0.000112582 -0.000024611 20 1 -0.000078095 0.000376373 -0.000060955 21 6 0.000113821 0.000123279 -0.000570790 22 1 -0.000113200 -0.000017812 0.000041243 23 1 -0.000075639 0.000096517 0.000076907 24 1 -0.000057865 -0.000344563 0.000204402 25 6 0.000009194 -0.000271261 0.000046146 26 1 -0.000088133 0.000067997 -0.000053704 27 1 -0.000010838 -0.000004451 -0.000066156 28 6 -0.000056069 -0.000111580 -0.000356682 29 1 -0.000006873 -0.000077046 0.000077512 30 1 0.000011060 0.000046945 0.000250208 31 6 -0.000037143 0.000251318 -0.000040566 32 1 -0.000018617 -0.000043178 -0.000006135 33 6 -0.000252987 0.000320392 -0.000139918 34 6 0.000472944 -0.000164845 0.000157262 35 1 -0.000353302 -0.000007139 0.000169633 36 1 0.000048766 0.000027529 0.000099042 37 1 -0.000035117 -0.000033628 -0.000345959 38 6 0.000052405 -0.000151769 -0.000094440 39 1 0.000011757 0.000008168 -0.000036674 40 7 -0.000945936 0.000581818 -0.000912994 41 1 0.000694718 0.000414983 0.001077800 42 1 -0.000070815 -0.000310439 0.000175787 43 1 0.000376018 -0.000614873 -0.000253331 44 1 0.000043370 0.000110437 -0.000014454 45 1 0.000061341 0.000020188 0.000179786 46 6 -0.000105789 0.000241796 0.000041453 47 1 0.000009551 -0.000005984 0.000058552 48 1 -0.000045657 -0.000079596 -0.000011447 49 6 -0.000068847 0.000331095 0.000398963 50 6 -0.000153896 0.000056797 -0.000002132 51 1 0.000065818 0.000066900 -0.000036992 52 1 0.000024169 -0.000047168 -0.000030424 53 1 0.000009885 -0.000003704 0.000053200 54 6 0.000257109 -0.000572304 -0.000372261 55 1 0.000000366 -0.000016341 0.000040251 56 6 0.000124439 0.000092474 0.000066932 57 1 0.000044557 -0.000065391 -0.000034186 58 1 -0.000020825 -0.000000648 -0.000176455 59 17 -0.000349530 -0.000027666 0.000137402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077800 RMS 0.000243175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 20 Point Number: 229 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14818 NET REACTION COORDINATE UP TO THIS POINT = 31.95120 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225837 0.177098 0.069522 2 6 0 -2.660959 0.216902 -0.534367 3 6 0 -2.209407 -1.130542 -0.269410 4 6 0 -2.790184 -2.210483 -1.064422 5 6 0 -4.273911 -2.305578 -0.536416 6 6 0 -4.958667 -0.960300 -0.646314 7 1 0 -2.855990 0.328842 -1.606395 8 1 0 -2.834091 -1.956048 -2.126125 9 1 0 -2.281237 -3.165177 -0.921516 10 1 0 -4.768706 -3.064599 -1.147250 11 1 0 -4.270482 -2.678377 0.491698 12 1 0 -5.082286 -0.697856 -1.704193 13 6 0 -4.865053 1.514116 -0.310148 14 1 0 -4.761952 1.733050 -1.375891 15 1 0 -5.933247 1.445255 -0.084327 16 1 0 -4.465056 2.350295 0.263834 17 6 0 -4.244487 0.015434 1.587771 18 1 0 -3.663816 0.795839 2.084607 19 1 0 -5.277926 0.108862 1.931297 20 1 0 -3.877555 -0.953919 1.932318 21 6 0 -1.340240 -1.482887 0.860766 22 1 0 -0.333860 -1.614038 0.429073 23 1 0 -1.264780 -0.714976 1.628372 24 1 0 -1.602258 -2.454874 1.287772 25 6 0 -1.810350 1.377861 -0.025848 26 1 0 -2.389229 2.296002 -0.134949 27 1 0 -1.589432 1.281753 1.040662 28 6 0 -0.496512 1.522571 -0.815172 29 1 0 0.102497 0.612776 -0.711138 30 1 0 -0.740098 1.611231 -1.882411 31 6 0 1.452020 2.662868 0.295389 32 1 0 1.947142 3.608182 0.516729 33 6 0 0.306906 2.732178 -0.401027 34 6 0 -0.246572 4.059614 -0.845058 35 1 0 -1.243375 4.253409 -0.432742 36 1 0 0.398427 4.883161 -0.535159 37 1 0 -0.341613 4.099776 -1.936337 38 6 0 2.187986 1.455497 0.790217 39 1 0 1.616930 0.533939 0.635787 40 7 0 -8.160508 -1.044795 0.634727 41 1 0 -8.697470 -1.404498 -0.147184 42 1 0 -8.298610 -1.695325 1.401119 43 1 0 -8.607746 -0.177587 0.911825 44 1 0 -5.970977 -1.024616 -0.217395 45 1 0 2.329503 1.553400 1.873532 46 6 0 3.564177 1.310087 0.111197 47 1 0 3.417775 1.219399 -0.969390 48 1 0 4.128046 2.238423 0.272905 49 6 0 4.383338 0.148513 0.616218 50 6 0 4.818182 0.230356 2.052552 51 1 0 3.976702 0.078718 2.737830 52 1 0 5.586818 -0.498054 2.309425 53 1 0 5.223224 1.224640 2.266755 54 6 0 4.697300 -0.854144 -0.221021 55 1 0 4.364197 -0.784762 -1.254831 56 6 0 5.504476 -2.062105 0.093619 57 1 0 5.016988 -2.970848 -0.262157 58 1 0 5.719676 -2.174928 1.153893 59 17 0 7.105177 -2.020802 -0.753961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3904884 0.0772431 0.0687634 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.3966014341 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000094 0.000041 0.000022 Rot= 1.000000 -0.000019 -0.000008 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96695828 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13566668D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73640820D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024806 0.000148802 -0.000051122 2 6 0.000045320 -0.000190378 0.000042655 3 6 -0.000033249 0.000122685 -0.000117733 4 6 -0.000018256 -0.000058143 -0.000043863 5 6 0.000147277 -0.000149774 0.000026272 6 6 -0.000153858 0.000089274 -0.000143047 7 1 -0.000013303 -0.000005911 -0.000005681 8 1 -0.000003326 0.000003697 0.000016069 9 1 -0.000032164 0.000016721 -0.000004970 10 1 0.000014563 0.000050293 0.000002308 11 1 -0.000005104 0.000012393 -0.000017878 12 1 0.000045195 0.000016440 0.000017672 13 6 -0.000028969 -0.000354208 -0.000131078 14 1 -0.000006665 -0.000016252 -0.000020402 15 1 -0.000025092 0.000019462 0.000034576 16 1 0.000121596 0.000192761 0.000169117 17 6 0.000021771 0.000108552 -0.000106061 18 1 0.000042927 0.000082752 0.000075628 19 1 -0.000033248 -0.000009794 -0.000004514 20 1 0.000087843 -0.000164526 0.000042044 21 6 -0.000038489 -0.000029665 0.000221602 22 1 0.000097333 -0.000000844 -0.000049857 23 1 0.000011670 -0.000095445 -0.000083869 24 1 0.000014550 0.000105882 -0.000055422 25 6 -0.000064938 0.000108623 -0.000071459 26 1 0.000031486 -0.000076091 0.000036957 27 1 0.000001687 0.000016782 0.000042712 28 6 0.000029696 -0.000024931 0.000093214 29 1 -0.000011540 0.000053584 -0.000049924 30 1 -0.000000575 -0.000035235 -0.000066920 31 6 -0.000028366 -0.000048675 0.000017231 32 1 0.000029083 0.000032705 0.000009137 33 6 0.000037273 -0.000027865 0.000024864 34 6 -0.000114934 -0.000000216 -0.000048227 35 1 0.000006526 0.000008600 -0.000042701 36 1 0.000039346 0.000061813 0.000036339 37 1 -0.000014155 -0.000013483 0.000013689 38 6 -0.000071690 -0.000008285 0.000007400 39 1 -0.000009403 0.000002445 0.000004473 40 7 0.000370620 -0.000061174 0.000290074 41 1 -0.000178497 -0.000144046 -0.000251336 42 1 -0.000002954 -0.000003895 -0.000050493 43 1 -0.000128529 0.000287584 0.000095989 44 1 -0.000017161 -0.000048957 0.000029638 45 1 -0.000001345 0.000003762 -0.000017665 46 6 0.000013199 0.000000024 -0.000048875 47 1 -0.000001036 0.000007146 0.000050075 48 1 0.000032897 0.000017948 -0.000003300 49 6 0.000057030 -0.000062022 0.000011381 50 6 -0.000088740 -0.000065176 0.000012099 51 1 0.000038480 0.000030116 -0.000031166 52 1 -0.000007233 -0.000021848 -0.000008943 53 1 0.000030751 0.000039377 0.000002491 54 6 -0.000128661 0.000171059 0.000054946 55 1 0.000001257 -0.000018063 -0.000013533 56 6 -0.000099865 -0.000127805 0.000019375 57 1 -0.000034716 0.000015223 0.000027184 58 1 0.000013164 0.000005264 0.000046950 59 17 0.000038329 0.000030936 -0.000034123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370620 RMS 0.000084587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 20 Point Number: 230 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13431 NET REACTION COORDINATE UP TO THIS POINT = 32.08551 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.225592 0.177070 0.067885 2 6 0 -2.660480 0.215519 -0.535603 3 6 0 -2.208880 -1.131419 -0.271463 4 6 0 -2.790234 -2.211437 -1.066192 5 6 0 -4.272673 -2.306373 -0.536341 6 6 0 -4.958816 -0.960763 -0.647661 7 1 0 -2.855679 0.328156 -1.607661 8 1 0 -2.835605 -1.956659 -2.127710 9 1 0 -2.281350 -3.166093 -0.924290 10 1 0 -4.767824 -3.065651 -1.146166 11 1 0 -4.268888 -2.677477 0.492148 12 1 0 -5.080685 -0.698638 -1.705620 13 6 0 -4.865418 1.512291 -0.311670 14 1 0 -4.775704 1.723872 -1.380303 15 1 0 -5.930909 1.448124 -0.071047 16 1 0 -4.456040 2.352182 0.253146 17 6 0 -4.241909 0.016278 1.586324 18 1 0 -3.678966 0.810246 2.083656 19 1 0 -5.277943 0.086974 1.928647 20 1 0 -3.853501 -0.945098 1.932946 21 6 0 -1.338359 -1.484628 0.858226 22 1 0 -0.332245 -1.616305 0.424256 23 1 0 -1.260538 -0.717445 1.625220 24 1 0 -1.600931 -2.456013 1.284755 25 6 0 -1.809778 1.376389 -0.026190 26 1 0 -2.388681 2.294319 -0.132350 27 1 0 -1.587975 1.278694 1.040271 28 6 0 -0.496385 1.522642 -0.816116 29 1 0 0.103334 0.613233 -0.715542 30 1 0 -0.740741 1.612226 -1.883705 31 6 0 1.451037 2.662501 0.297008 32 1 0 1.945788 3.607926 0.519843 33 6 0 0.306411 2.732075 -0.400287 34 6 0 -0.247078 4.059572 -0.845781 35 1 0 -1.251787 4.246271 -0.449649 36 1 0 0.388898 4.884912 -0.520614 37 1 0 -0.324611 4.104504 -1.938312 38 6 0 2.186690 1.454832 0.790468 39 1 0 1.616008 0.533276 0.634439 40 7 0 -8.157297 -1.039797 0.640699 41 1 0 -8.700977 -1.400381 -0.138118 42 1 0 -8.297079 -1.685256 1.410669 43 1 0 -8.598478 -0.167116 0.915539 44 1 0 -5.970840 -1.026941 -0.218119 45 1 0 2.327351 1.551174 1.873898 46 6 0 3.564302 1.310753 0.112761 47 1 0 3.419264 1.221762 -0.967816 48 1 0 4.128058 2.238989 0.276414 49 6 0 4.382704 0.148563 0.617344 50 6 0 4.817385 0.229193 2.053424 51 1 0 3.976112 0.079668 2.739006 52 1 0 5.584662 -0.500498 2.310499 53 1 0 5.224459 1.222924 2.266921 54 6 0 4.695475 -0.853655 -0.220002 55 1 0 4.363285 -0.784180 -1.254293 56 6 0 5.502375 -2.062274 0.094580 57 1 0 5.014094 -2.970795 -0.260605 58 1 0 5.718831 -2.175250 1.154880 59 17 0 7.103919 -2.019489 -0.753985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3905236 0.0772739 0.0687938 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.5046940588 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000088 0.000005 0.000023 Rot= 1.000000 0.000013 -0.000009 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96694935 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13207441D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73630030D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165156 -0.000417182 0.000154169 2 6 -0.000102482 0.000473833 -0.000130763 3 6 0.000254774 -0.000344802 0.000157132 4 6 0.000097060 0.000143665 -0.000023979 5 6 -0.000261269 0.000421359 -0.000154758 6 6 0.000427099 -0.000476707 0.000342339 7 1 0.000045789 -0.000006377 0.000027973 8 1 0.000011162 -0.000005021 -0.000009417 9 1 0.000067941 -0.000071649 0.000024465 10 1 -0.000062170 -0.000107067 -0.000029262 11 1 0.000003558 -0.000040871 0.000107639 12 1 -0.000123173 -0.000030540 -0.000045010 13 6 -0.000007047 0.000839740 0.000313499 14 1 0.000039746 0.000060973 0.000141693 15 1 0.000080601 -0.000012974 -0.000095187 16 1 -0.000288764 -0.000558581 -0.000452698 17 6 0.000063814 -0.000209916 0.000395927 18 1 -0.000102149 -0.000305410 -0.000215600 19 1 0.000182366 0.000039023 -0.000036456 20 1 -0.000272911 0.000419547 -0.000172258 21 6 0.000258346 0.000013569 -0.000812469 22 1 -0.000295010 -0.000026630 0.000128200 23 1 -0.000012802 0.000269831 0.000267865 24 1 -0.000011310 -0.000235666 0.000106042 25 6 0.000231947 -0.000322880 0.000179544 26 1 -0.000073855 0.000125126 -0.000105971 27 1 -0.000028221 -0.000025946 -0.000116698 28 6 -0.000158032 0.000110788 -0.000410278 29 1 0.000034981 -0.000114045 0.000153613 30 1 0.000030805 0.000084937 0.000280030 31 6 -0.000153278 0.000245485 -0.000079291 32 1 -0.000055281 -0.000098954 -0.000009995 33 6 -0.000115162 0.000176147 -0.000108765 34 6 0.000194617 0.000021525 0.000129823 35 1 0.000090460 -0.000028989 0.000036243 36 1 -0.000152415 -0.000164780 -0.000143203 37 1 0.000033588 0.000022352 0.000033527 38 6 0.000248216 -0.000120995 -0.000006218 39 1 0.000033963 0.000023622 -0.000037664 40 7 -0.000739799 0.000712499 -0.000552235 41 1 0.000508148 0.000345434 0.000734116 42 1 -0.000054639 -0.000197749 0.000179114 43 1 0.000344154 -0.000782660 -0.000258804 44 1 0.000021238 0.000160711 -0.000118996 45 1 0.000005653 0.000007647 0.000078866 46 6 -0.000155235 0.000155470 0.000231003 47 1 -0.000030012 -0.000040454 -0.000153853 48 1 -0.000063989 -0.000045646 0.000016948 49 6 -0.000237661 0.000238148 0.000151473 50 6 0.000135610 0.000169670 0.000083410 51 1 -0.000111930 0.000005657 0.000030899 52 1 0.000014159 -0.000035455 -0.000014549 53 1 0.000025124 -0.000029495 0.000058538 54 6 0.000218741 -0.000504567 -0.000308255 55 1 -0.000004911 0.000011157 0.000129399 56 6 0.000157388 0.000128334 0.000024789 57 1 0.000111100 -0.000018767 -0.000080490 58 1 -0.000061333 0.000050648 -0.000159736 59 17 -0.000402462 -0.000096122 0.000144580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839740 RMS 0.000236714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 20 Point Number: 231 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14761 NET REACTION COORDINATE UP TO THIS POINT = 32.23313 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.223742 0.174713 0.069017 2 6 0 -2.659804 0.215663 -0.536763 3 6 0 -2.206996 -1.131885 -0.274126 4 6 0 -2.788723 -2.211270 -1.069050 5 6 0 -4.271310 -2.307678 -0.538252 6 6 0 -4.957293 -0.962907 -0.646343 7 1 0 -2.855904 0.328727 -1.608454 8 1 0 -2.834583 -1.955875 -2.130387 9 1 0 -2.279139 -3.165965 -0.927761 10 1 0 -4.766590 -3.066687 -1.148693 11 1 0 -4.265804 -2.681110 0.489737 12 1 0 -5.082360 -0.699950 -1.703926 13 6 0 -4.864730 1.511179 -0.309407 14 1 0 -4.766734 1.728349 -1.375921 15 1 0 -5.931687 1.443044 -0.077982 16 1 0 -4.461633 2.348075 0.261245 17 6 0 -4.239738 0.012561 1.587228 18 1 0 -3.665635 0.797921 2.083721 19 1 0 -5.273717 0.096438 1.931362 20 1 0 -3.863839 -0.953639 1.931193 21 6 0 -1.335666 -1.485545 0.854061 22 1 0 -0.330161 -1.616656 0.420335 23 1 0 -1.258888 -0.718623 1.622519 24 1 0 -1.597262 -2.457960 1.280376 25 6 0 -1.809507 1.376242 -0.027386 26 1 0 -2.389339 2.294009 -0.133726 27 1 0 -1.587086 1.278388 1.038697 28 6 0 -0.497010 1.523643 -0.818307 29 1 0 0.103089 0.614226 -0.717033 30 1 0 -0.742110 1.614203 -1.884950 31 6 0 1.449242 2.663950 0.296224 32 1 0 1.943674 3.609211 0.519458 33 6 0 0.305435 2.733272 -0.402385 34 6 0 -0.247322 4.060425 -0.847972 35 1 0 -1.249798 4.249417 -0.447245 36 1 0 0.391285 4.885185 -0.527542 37 1 0 -0.329734 4.103605 -1.940269 38 6 0 2.185031 1.456107 0.791000 39 1 0 1.614780 0.534584 0.633762 40 7 0 -8.155695 -1.033851 0.646007 41 1 0 -8.697143 -1.384689 -0.137069 42 1 0 -8.295077 -1.689728 1.407950 43 1 0 -8.596671 -0.165532 0.931057 44 1 0 -5.968748 -1.027585 -0.215589 45 1 0 2.324048 1.552794 1.874814 46 6 0 3.563017 1.312285 0.114878 47 1 0 3.418972 1.223901 -0.966202 48 1 0 4.126739 2.240115 0.280023 49 6 0 4.381093 0.149107 0.618938 50 6 0 4.815697 0.228976 2.055455 51 1 0 3.972533 0.084621 2.740134 52 1 0 5.578700 -0.504854 2.313714 53 1 0 5.227979 1.220620 2.268775 54 6 0 4.694684 -0.852820 -0.219526 55 1 0 4.362242 -0.781301 -1.253392 56 6 0 5.500591 -2.062317 0.093587 57 1 0 5.012515 -2.969844 -0.264407 58 1 0 5.714536 -2.177051 1.153845 59 17 0 7.102266 -2.020715 -0.752644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3902722 0.0773135 0.0688242 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.6020001647 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000056 0.000011 -0.000029 Rot= 1.000000 -0.000027 -0.000007 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696837 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13490317D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73627416D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109081 0.000081003 -0.000139402 2 6 0.000009094 -0.000247228 0.000071535 3 6 -0.000035969 0.000104198 -0.000060742 4 6 0.000031510 -0.000137942 -0.000031758 5 6 0.000088678 -0.000180713 0.000072578 6 6 0.000022278 0.000162101 -0.000050457 7 1 -0.000028790 0.000011049 -0.000031630 8 1 -0.000027365 -0.000006112 -0.000021562 9 1 -0.000045012 0.000070682 -0.000037305 10 1 0.000010216 0.000029015 0.000008382 11 1 -0.000000092 0.000045437 -0.000074448 12 1 0.000015355 0.000013511 0.000032641 13 6 0.000037451 -0.000360591 -0.000069768 14 1 -0.000008170 0.000000965 -0.000062829 15 1 -0.000078106 -0.000012953 0.000020799 16 1 0.000105021 0.000229818 0.000183833 17 6 0.000014116 -0.000018547 -0.000152391 18 1 0.000088277 0.000094044 0.000090000 19 1 -0.000081075 0.000035586 0.000023360 20 1 0.000036549 -0.000127428 0.000048521 21 6 -0.000078575 0.000005001 0.000203029 22 1 0.000100663 0.000014335 -0.000038349 23 1 0.000044372 -0.000090373 -0.000097416 24 1 0.000019607 0.000099937 -0.000053994 25 6 -0.000002879 0.000098335 -0.000019520 26 1 0.000034792 -0.000028136 0.000018043 27 1 0.000009278 0.000001170 0.000007656 28 6 0.000073189 -0.000023296 0.000123821 29 1 -0.000022784 0.000055455 -0.000034912 30 1 -0.000012517 -0.000021191 -0.000113035 31 6 0.000061166 -0.000130274 0.000024836 32 1 0.000004980 0.000023436 -0.000000375 33 6 0.000079032 -0.000047541 0.000033809 34 6 -0.000079669 0.000095641 -0.000043137 35 1 0.000057294 0.000003181 -0.000017058 36 1 -0.000037320 -0.000026709 -0.000048495 37 1 0.000008504 0.000014658 0.000070022 38 6 -0.000060997 0.000137578 0.000013999 39 1 -0.000012088 -0.000021918 0.000022352 40 7 0.000201241 0.000000207 0.000392279 41 1 -0.000123727 -0.000044609 -0.000122171 42 1 -0.000001331 0.000202353 -0.000199369 43 1 -0.000016997 -0.000083824 0.000013695 44 1 -0.000023369 -0.000037968 0.000013277 45 1 -0.000014004 -0.000035263 -0.000057779 46 6 0.000035621 -0.000112300 0.000005107 47 1 0.000007524 0.000021188 0.000040146 48 1 0.000002956 0.000010784 -0.000013414 49 6 0.000059534 -0.000080521 -0.000039627 50 6 -0.000081807 0.000020627 -0.000031664 51 1 0.000029966 0.000013789 0.000004355 52 1 -0.000024353 -0.000007667 -0.000011655 53 1 0.000006973 -0.000028150 -0.000006838 54 6 -0.000131059 0.000204290 0.000115282 55 1 0.000001687 -0.000046493 -0.000028775 56 6 -0.000137545 0.000061431 -0.000068752 57 1 -0.000021574 0.000004072 0.000024485 58 1 0.000054632 -0.000026849 0.000073192 59 17 -0.000055301 0.000019721 0.000027591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392279 RMS 0.000084611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 20 Point Number: 232 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 32.36702 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.222969 0.173829 0.068050 2 6 0 -2.658533 0.213929 -0.537504 3 6 0 -2.205725 -1.132767 -0.274906 4 6 0 -2.787369 -2.212270 -1.070379 5 6 0 -4.269317 -2.309112 -0.539379 6 6 0 -4.956561 -0.963618 -0.646979 7 1 0 -2.855606 0.327058 -1.609158 8 1 0 -2.834117 -1.955993 -2.131481 9 1 0 -2.277381 -3.166582 -0.930452 10 1 0 -4.764843 -3.067423 -1.150050 11 1 0 -4.263875 -2.682533 0.488236 12 1 0 -5.082507 -0.700122 -1.704081 13 6 0 -4.862825 1.509984 -0.309838 14 1 0 -4.753435 1.734527 -1.373914 15 1 0 -5.932515 1.436663 -0.091607 16 1 0 -4.469213 2.345545 0.272155 17 6 0 -4.238262 0.011195 1.586175 18 1 0 -3.647958 0.785110 2.083408 19 1 0 -5.270031 0.115131 1.932961 20 1 0 -3.880335 -0.963153 1.928761 21 6 0 -1.333646 -1.485924 0.853293 22 1 0 -0.327589 -1.614195 0.418090 23 1 0 -1.256353 -0.719566 1.621030 24 1 0 -1.593110 -2.458622 1.278995 25 6 0 -1.808628 1.375833 -0.028794 26 1 0 -2.388845 2.293226 -0.135086 27 1 0 -1.585865 1.278463 1.037410 28 6 0 -0.495417 1.523444 -0.818897 29 1 0 0.104979 0.614560 -0.717958 30 1 0 -0.739716 1.613040 -1.886440 31 6 0 1.450367 2.664403 0.295789 32 1 0 1.945159 3.609924 0.518053 33 6 0 0.306664 2.733548 -0.403059 34 6 0 -0.247309 4.060966 -0.847905 35 1 0 -1.241556 4.257119 -0.430805 36 1 0 0.400421 4.884449 -0.543664 37 1 0 -0.348128 4.098558 -1.938617 38 6 0 2.184563 1.457247 0.791659 39 1 0 1.613932 0.535619 0.635549 40 7 0 -8.152670 -1.030446 0.650465 41 1 0 -8.698234 -1.371341 -0.135553 42 1 0 -8.289162 -1.695524 1.404286 43 1 0 -8.594136 -0.166286 0.948939 44 1 0 -5.967116 -1.030161 -0.214081 45 1 0 2.323523 1.554233 1.875174 46 6 0 3.562942 1.312821 0.115978 47 1 0 3.419478 1.225598 -0.964888 48 1 0 4.126952 2.240439 0.281706 49 6 0 4.379489 0.149382 0.619842 50 6 0 4.813119 0.228398 2.056103 51 1 0 3.969384 0.090693 2.741172 52 1 0 5.571344 -0.509766 2.316124 53 1 0 5.231687 1.217695 2.267766 54 6 0 4.691467 -0.852126 -0.218700 55 1 0 4.360067 -0.780948 -1.253167 56 6 0 5.496451 -2.062044 0.094224 57 1 0 5.007518 -2.969284 -0.263437 58 1 0 5.711974 -2.178299 1.154356 59 17 0 7.098476 -2.019747 -0.752556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3901885 0.0773768 0.0688757 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1933.8374627668 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000139 -0.000022 0.000034 Rot= 1.000000 -0.000006 -0.000007 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96696187 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13436449D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73748794D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270038 -0.000255995 0.000230048 2 6 0.000017553 0.000446331 -0.000158253 3 6 0.000150546 -0.000301987 0.000109833 4 6 0.000033054 0.000195487 -0.000007400 5 6 -0.000197283 0.000455567 -0.000168262 6 6 0.000258134 -0.000512460 0.000237502 7 1 0.000049089 -0.000026885 0.000048781 8 1 0.000044801 -0.000004798 -0.000012390 9 1 0.000048549 -0.000107601 0.000035977 10 1 -0.000066520 -0.000105671 -0.000052687 11 1 -0.000009450 -0.000049287 0.000103775 12 1 -0.000082758 -0.000029075 -0.000088617 13 6 -0.000008886 0.000696711 0.000258695 14 1 -0.000018387 0.000004683 0.000077971 15 1 0.000090965 0.000057322 0.000039318 16 1 -0.000155646 -0.000483897 -0.000416141 17 6 0.000020783 -0.000056375 0.000429103 18 1 -0.000230618 -0.000203933 -0.000242661 19 1 0.000204116 -0.000104864 -0.000065281 20 1 -0.000043716 0.000322683 -0.000140800 21 6 0.000307067 -0.000134756 -0.000722839 22 1 -0.000304408 -0.000043830 0.000120097 23 1 -0.000067039 0.000323725 0.000351580 24 1 -0.000015663 -0.000145318 0.000058149 25 6 0.000118277 -0.000200400 0.000082562 26 1 -0.000039850 0.000032873 -0.000060660 27 1 -0.000039961 -0.000003920 -0.000063820 28 6 -0.000196033 0.000161461 -0.000333528 29 1 0.000052565 -0.000117044 0.000113486 30 1 0.000036049 0.000052974 0.000269606 31 6 -0.000254990 0.000353907 -0.000139538 32 1 -0.000043258 -0.000093446 -0.000007264 33 6 -0.000066907 0.000093078 -0.000127235 34 6 0.000029395 -0.000187534 0.000060585 35 1 -0.000065381 0.000006133 -0.000010687 36 1 0.000049758 0.000063866 0.000085962 37 1 0.000007267 -0.000034163 -0.000056783 38 6 0.000256801 -0.000256434 -0.000016915 39 1 0.000048133 0.000046295 -0.000053198 40 7 -0.000505493 0.000395044 -0.000452176 41 1 0.000385323 0.000203201 0.000603228 42 1 -0.000052734 -0.000178179 0.000081280 43 1 0.000230616 -0.000359873 -0.000149398 44 1 0.000012896 0.000121186 -0.000123844 45 1 0.000009082 0.000039813 0.000118295 46 6 -0.000153489 0.000229230 0.000185626 47 1 -0.000047572 -0.000049988 -0.000193388 48 1 -0.000019101 -0.000004912 0.000026831 49 6 -0.000255843 0.000172204 0.000115510 50 6 0.000239930 0.000002946 0.000180891 51 1 -0.000106739 -0.000003457 -0.000017969 52 1 -0.000015185 0.000012546 -0.000016879 53 1 0.000033816 0.000026799 0.000040593 54 6 0.000145892 -0.000408358 -0.000268755 55 1 -0.000010102 0.000053351 0.000159334 56 6 0.000171436 -0.000153465 0.000098825 57 1 0.000083911 0.000001115 -0.000077944 58 1 -0.000094501 0.000120555 -0.000135862 59 17 -0.000238330 -0.000073179 0.000057730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722839 RMS 0.000198148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 20 Point Number: 233 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14762 NET REACTION COORDINATE UP TO THIS POINT = 32.51465 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.220901 0.171935 0.068527 2 6 0 -2.657418 0.214398 -0.538464 3 6 0 -2.203409 -1.132948 -0.277402 4 6 0 -2.785130 -2.212185 -1.072841 5 6 0 -4.267183 -2.310046 -0.540685 6 6 0 -4.953997 -0.965547 -0.646824 7 1 0 -2.854756 0.328256 -1.609882 8 1 0 -2.832519 -1.955919 -2.133983 9 1 0 -2.274700 -3.166520 -0.933243 10 1 0 -4.762594 -3.068836 -1.151342 11 1 0 -4.260432 -2.684281 0.486852 12 1 0 -5.081033 -0.701856 -1.704015 13 6 0 -4.862974 1.508222 -0.308041 14 1 0 -4.763347 1.728189 -1.373908 15 1 0 -5.930375 1.437383 -0.078978 16 1 0 -4.462476 2.344585 0.265413 17 6 0 -4.235681 0.008453 1.586619 18 1 0 -3.656754 0.790444 2.082947 19 1 0 -5.268681 0.097513 1.932382 20 1 0 -3.864229 -0.960007 1.929026 21 6 0 -1.330723 -1.486420 0.849765 22 1 0 -0.325357 -1.615454 0.415124 23 1 0 -1.254115 -0.720085 1.618892 24 1 0 -1.590406 -2.459571 1.275305 25 6 0 -1.807555 1.375531 -0.028931 26 1 0 -2.388351 2.292952 -0.133426 27 1 0 -1.583421 1.276585 1.036620 28 6 0 -0.496185 1.525429 -0.821262 29 1 0 0.105018 0.616518 -0.721920 30 1 0 -0.742529 1.617250 -1.887554 31 6 0 1.448254 2.666232 0.295436 32 1 0 1.942234 3.611524 0.519410 33 6 0 0.305347 2.735375 -0.404486 34 6 0 -0.248426 4.062547 -0.848989 35 1 0 -1.247264 4.254049 -0.441075 36 1 0 0.393775 4.886831 -0.535277 37 1 0 -0.338784 4.103925 -1.940478 38 6 0 2.182937 1.458441 0.791358 39 1 0 1.612698 0.537009 0.633207 40 7 0 -8.149093 -1.026351 0.655112 41 1 0 -8.695649 -1.366908 -0.129003 42 1 0 -8.287505 -1.689354 1.410679 43 1 0 -8.586320 -0.160120 0.951408 44 1 0 -5.964926 -1.030903 -0.214838 45 1 0 2.320075 1.554728 1.875329 46 6 0 3.561717 1.314259 0.117396 47 1 0 3.419351 1.227517 -0.964067 48 1 0 4.125836 2.241470 0.284660 49 6 0 4.377506 0.149697 0.621137 50 6 0 4.811904 0.228049 2.057786 51 1 0 3.966939 0.092385 2.742070 52 1 0 5.568042 -0.512157 2.317922 53 1 0 5.232901 1.216313 2.269706 54 6 0 4.689455 -0.851868 -0.218039 55 1 0 4.357404 -0.778826 -1.251908 56 6 0 5.493584 -2.062664 0.093778 57 1 0 5.004744 -2.969080 -0.265965 58 1 0 5.706961 -2.179445 1.154021 59 17 0 7.095723 -2.021546 -0.751361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3898827 0.0774375 0.0689196 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.0177836166 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000089 0.000054 -0.000010 Rot= 1.000000 -0.000011 -0.000009 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697884 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13448781D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73716329D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013244 0.000079451 -0.000000372 2 6 0.000054638 -0.000110439 0.000014427 3 6 -0.000046308 0.000092562 -0.000089652 4 6 -0.000011160 0.000003702 -0.000045091 5 6 0.000125353 -0.000148077 -0.000003225 6 6 -0.000194728 0.000084073 -0.000164159 7 1 -0.000013284 0.000006128 -0.000006908 8 1 0.000003922 0.000010229 0.000036810 9 1 -0.000008108 -0.000004105 0.000006581 10 1 0.000012368 0.000050639 0.000018256 11 1 0.000002824 -0.000000416 0.000004739 12 1 0.000056433 0.000010448 0.000034410 13 6 -0.000063611 -0.000267504 -0.000132788 14 1 -0.000013754 -0.000014513 -0.000019787 15 1 -0.000015453 0.000029703 0.000022368 16 1 0.000098739 0.000166068 0.000156441 17 6 0.000075765 0.000046768 -0.000136683 18 1 0.000051577 0.000076905 0.000091259 19 1 -0.000079523 -0.000001286 0.000005373 20 1 0.000062354 -0.000128504 0.000055065 21 6 -0.000049907 0.000010512 0.000193562 22 1 0.000111972 0.000001153 -0.000055645 23 1 -0.000000558 -0.000110737 -0.000117176 24 1 0.000007194 0.000050334 -0.000021793 25 6 -0.000055508 0.000053742 -0.000090670 26 1 0.000013045 -0.000059935 0.000025679 27 1 0.000002245 0.000010520 0.000050971 28 6 0.000046851 -0.000048535 0.000080613 29 1 -0.000023480 0.000059770 -0.000038690 30 1 -0.000007914 -0.000032057 -0.000071415 31 6 0.000059543 -0.000051900 0.000054540 32 1 0.000021315 0.000035324 0.000004232 33 6 -0.000033717 -0.000012970 0.000008213 34 6 0.000035724 -0.000024778 -0.000039755 35 1 -0.000107951 0.000011531 0.000027614 36 1 0.000046359 0.000061757 0.000047851 37 1 -0.000009096 -0.000008691 -0.000077981 38 6 -0.000119781 0.000013790 -0.000026687 39 1 -0.000006310 0.000002903 0.000008026 40 7 0.000194132 0.000037159 0.000184479 41 1 -0.000084851 -0.000080864 -0.000116479 42 1 -0.000008529 -0.000013193 -0.000038621 43 1 -0.000046003 0.000125207 0.000051890 44 1 0.000010700 -0.000038058 0.000026303 45 1 0.000006203 0.000006473 0.000009703 46 6 0.000024672 0.000028654 -0.000028073 47 1 0.000005627 0.000015548 0.000061895 48 1 0.000023469 0.000002258 -0.000016026 49 6 0.000080912 0.000014372 0.000101194 50 6 -0.000113711 -0.000023528 -0.000041603 51 1 0.000056739 0.000023791 -0.000013500 52 1 -0.000013931 -0.000004191 -0.000011906 53 1 -0.000000520 -0.000004815 -0.000008647 54 6 -0.000075192 0.000063722 0.000017642 55 1 -0.000001975 -0.000037812 -0.000040107 56 6 -0.000090151 -0.000060231 0.000011976 57 1 -0.000026221 -0.000004166 0.000029178 58 1 0.000021636 -0.000010634 0.000013792 59 17 -0.000004323 0.000016746 -0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267504 RMS 0.000066217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 20 Point Number: 234 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13472 NET REACTION COORDINATE UP TO THIS POINT = 32.64937 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.219983 0.170834 0.067837 2 6 0 -2.656570 0.213388 -0.540337 3 6 0 -2.202630 -1.133830 -0.280296 4 6 0 -2.785206 -2.212781 -1.075402 5 6 0 -4.266071 -2.311357 -0.541212 6 6 0 -4.954039 -0.966694 -0.647467 7 1 0 -2.854752 0.328050 -1.611538 8 1 0 -2.834006 -1.955602 -2.136119 9 1 0 -2.274342 -3.167066 -0.936973 10 1 0 -4.762197 -3.070161 -1.150914 11 1 0 -4.258171 -2.684882 0.486647 12 1 0 -5.080109 -0.702634 -1.704439 13 6 0 -4.863029 1.506422 -0.308291 14 1 0 -4.771020 1.722391 -1.375684 15 1 0 -5.928745 1.438551 -0.070630 16 1 0 -4.456919 2.344811 0.260190 17 6 0 -4.232383 0.007294 1.585883 18 1 0 -3.665386 0.798013 2.083391 19 1 0 -5.267371 0.080975 1.930830 20 1 0 -3.846849 -0.955820 1.929530 21 6 0 -1.328469 -1.488939 0.845638 22 1 0 -0.323686 -1.619249 0.408628 23 1 0 -1.249013 -0.723230 1.614023 24 1 0 -1.589083 -2.461596 1.271314 25 6 0 -1.806629 1.374067 -0.030241 26 1 0 -2.387900 2.291211 -0.132502 27 1 0 -1.581895 1.273907 1.035293 28 6 0 -0.495569 1.525662 -0.823004 29 1 0 0.106178 0.617121 -0.726062 30 1 0 -0.742599 1.618367 -1.889462 31 6 0 1.447279 2.666542 0.297277 32 1 0 1.940797 3.611955 0.522703 33 6 0 0.305190 2.735727 -0.404453 34 6 0 -0.247142 4.062862 -0.851473 35 1 0 -1.255092 4.247000 -0.461004 36 1 0 0.385477 4.888674 -0.521081 37 1 0 -0.317854 4.109214 -1.944742 38 6 0 2.181376 1.458507 0.792222 39 1 0 1.611717 0.537056 0.632012 40 7 0 -8.146873 -1.020602 0.662549 41 1 0 -8.696910 -1.358556 -0.121096 42 1 0 -8.286822 -1.683811 1.417688 43 1 0 -8.579754 -0.152068 0.960523 44 1 0 -5.964283 -1.032667 -0.214174 45 1 0 2.317486 1.553129 1.876530 46 6 0 3.561693 1.316120 0.119830 47 1 0 3.420850 1.231504 -0.961799 48 1 0 4.125646 2.243025 0.289421 49 6 0 4.376748 0.150624 0.622759 50 6 0 4.810358 0.227636 2.059204 51 1 0 3.965283 0.095309 2.743895 52 1 0 5.564018 -0.515024 2.319822 53 1 0 5.234807 1.214557 2.270582 54 6 0 4.687899 -0.850808 -0.216799 55 1 0 4.357073 -0.777622 -1.251339 56 6 0 5.491041 -2.062532 0.094807 57 1 0 5.001027 -2.968523 -0.264625 58 1 0 5.705490 -2.180497 1.154810 59 17 0 7.093268 -2.021044 -0.751230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3897488 0.0774764 0.0689545 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.0831592513 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000123 -0.000009 0.000014 Rot= 1.000000 0.000008 -0.000008 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96697900 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13153109D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73681789D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041969 -0.000092587 -0.000055418 2 6 -0.000062981 0.000083496 -0.000020024 3 6 0.000136660 -0.000179366 0.000052552 4 6 0.000026248 -0.000023028 -0.000024419 5 6 -0.000137364 0.000213482 0.000006023 6 6 0.000407024 -0.000164312 0.000294362 7 1 0.000003466 -0.000005121 -0.000010236 8 1 -0.000014180 -0.000029353 -0.000066956 9 1 0.000007090 0.000007396 -0.000018665 10 1 -0.000016646 -0.000085193 -0.000037394 11 1 -0.000003256 0.000023332 -0.000038782 12 1 -0.000101120 -0.000024792 -0.000060834 13 6 0.000181844 0.000363908 0.000302480 14 1 0.000010024 0.000036487 0.000024185 15 1 -0.000024391 -0.000051501 -0.000024142 16 1 -0.000163445 -0.000326128 -0.000258512 17 6 -0.000110995 -0.000032494 0.000304814 18 1 -0.000070704 -0.000189143 -0.000184396 19 1 0.000197846 0.000031594 -0.000033060 20 1 -0.000129407 0.000159806 -0.000111071 21 6 0.000180855 -0.000070219 -0.000479540 22 1 -0.000201657 -0.000015678 0.000078141 23 1 0.000015800 0.000234194 0.000259636 24 1 0.000013047 -0.000048537 0.000007248 25 6 0.000117563 -0.000043098 0.000148991 26 1 0.000010942 0.000047567 -0.000048875 27 1 -0.000011534 -0.000016786 -0.000076225 28 6 -0.000120256 0.000130485 -0.000204110 29 1 0.000043164 -0.000067669 0.000078805 30 1 0.000035941 0.000050885 0.000159949 31 6 -0.000271106 0.000166135 -0.000139866 32 1 -0.000056085 -0.000079629 -0.000015412 33 6 0.000110377 0.000028287 -0.000018100 34 6 -0.000196650 0.000098417 0.000029657 35 1 0.000369398 -0.000026566 -0.000127823 36 1 -0.000158837 -0.000148912 -0.000139561 37 1 0.000014053 0.000023096 0.000257059 38 6 0.000239469 -0.000062223 0.000076099 39 1 0.000034889 0.000018891 -0.000015556 40 7 -0.000251292 0.000228300 -0.000104873 41 1 0.000202220 0.000162402 0.000301833 42 1 -0.000013373 0.000036502 -0.000010592 43 1 0.000124470 -0.000360159 -0.000099661 44 1 -0.000035879 0.000047506 -0.000081866 45 1 -0.000021125 -0.000004859 -0.000019287 46 6 -0.000100788 -0.000011777 0.000093695 47 1 -0.000013940 -0.000026415 -0.000066558 48 1 -0.000041164 0.000005526 0.000026730 49 6 -0.000174747 0.000009424 -0.000082760 50 6 0.000145638 -0.000006800 0.000177244 51 1 -0.000019254 0.000013758 -0.000053970 52 1 -0.000037656 0.000034372 -0.000012531 53 1 0.000010132 -0.000005484 0.000034250 54 6 -0.000001183 -0.000110561 -0.000089735 55 1 -0.000001753 0.000027502 0.000165139 56 6 0.000028089 -0.000010701 -0.000009857 57 1 0.000075345 0.000024941 -0.000056668 58 1 -0.000039203 0.000090099 -0.000041854 59 17 -0.000181589 -0.000078703 0.000060296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479540 RMS 0.000131013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 20 Point Number: 235 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14739 NET REACTION COORDINATE UP TO THIS POINT = 32.79676 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.217994 0.169066 0.068197 2 6 0 -2.655813 0.213020 -0.541377 3 6 0 -2.200408 -1.134479 -0.283075 4 6 0 -2.783271 -2.212997 -1.078543 5 6 0 -4.264062 -2.312261 -0.543294 6 6 0 -4.951914 -0.968226 -0.646831 7 1 0 -2.854719 0.328169 -1.612334 8 1 0 -2.832820 -1.955675 -2.139334 9 1 0 -2.272072 -3.167305 -0.940954 10 1 0 -4.760169 -3.070965 -1.153556 11 1 0 -4.254848 -2.687524 0.483922 12 1 0 -5.081075 -0.703734 -1.703596 13 6 0 -4.861712 1.505189 -0.306195 14 1 0 -4.764222 1.725688 -1.372120 15 1 0 -5.928535 1.433516 -0.074785 16 1 0 -4.460420 2.341311 0.266619 17 6 0 -4.230084 0.004396 1.586137 18 1 0 -3.653794 0.788512 2.081906 19 1 0 -5.262955 0.088649 1.933174 20 1 0 -3.853887 -0.962682 1.927307 21 6 0 -1.324992 -1.489315 0.841624 22 1 0 -0.320737 -1.618137 0.404515 23 1 0 -1.246866 -0.723920 1.611731 24 1 0 -1.583869 -2.463029 1.266518 25 6 0 -1.806242 1.373933 -0.031157 26 1 0 -2.388088 2.290901 -0.133043 27 1 0 -1.580431 1.273297 1.033897 28 6 0 -0.496292 1.526676 -0.825122 29 1 0 0.106132 0.618241 -0.728253 30 1 0 -0.744009 1.620326 -1.890825 31 6 0 1.445193 2.667686 0.296295 32 1 0 1.938337 3.612940 0.522248 33 6 0 0.304120 2.736652 -0.406576 34 6 0 -0.248633 4.063430 -0.853297 35 1 0 -1.252406 4.251122 -0.456086 36 1 0 0.387867 4.888779 -0.530555 37 1 0 -0.327360 4.107057 -1.945608 38 6 0 2.179454 1.459524 0.792699 39 1 0 1.610145 0.538096 0.631453 40 7 0 -8.143001 -1.014868 0.668692 41 1 0 -8.693969 -1.343583 -0.117479 42 1 0 -8.282061 -1.685988 1.417219 43 1 0 -8.574369 -0.149420 0.976561 44 1 0 -5.961827 -1.034047 -0.212704 45 1 0 2.313586 1.554469 1.877211 46 6 0 3.560135 1.317047 0.122038 47 1 0 3.420489 1.233190 -0.959973 48 1 0 4.124021 2.243684 0.293272 49 6 0 4.374457 0.150637 0.624495 50 6 0 4.809067 0.226919 2.061159 51 1 0 3.962240 0.101200 2.745021 52 1 0 5.557549 -0.520336 2.323179 53 1 0 5.239739 1.211486 2.271488 54 6 0 4.685337 -0.850263 -0.216026 55 1 0 4.353442 -0.774836 -1.249709 56 6 0 5.487916 -2.062802 0.093791 57 1 0 4.998410 -2.967786 -0.268613 58 1 0 5.699905 -2.181749 1.154012 59 17 0 7.091142 -2.021773 -0.749675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3895650 0.0775363 0.0690030 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.3278146874 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000088 0.000024 -0.000026 Rot= 1.000000 -0.000018 -0.000011 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96698951 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13316428D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73734509D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065356 0.000064144 -0.000068117 2 6 0.000067051 -0.000179033 0.000069965 3 6 -0.000017143 0.000113283 -0.000053867 4 6 0.000039134 -0.000075055 -0.000062802 5 6 0.000114543 -0.000250378 0.000026376 6 6 -0.000157618 0.000141843 -0.000168951 7 1 -0.000033002 0.000021688 -0.000030610 8 1 -0.000018860 0.000014440 0.000037300 9 1 -0.000029009 0.000041255 -0.000011872 10 1 0.000013808 0.000067749 0.000025605 11 1 0.000003614 0.000026923 -0.000026061 12 1 0.000049393 0.000019164 0.000060116 13 6 -0.000085124 -0.000387989 -0.000190472 14 1 -0.000046308 -0.000007795 -0.000043367 15 1 -0.000025628 0.000030607 0.000008720 16 1 0.000137092 0.000279908 0.000246053 17 6 0.000120985 -0.000033539 -0.000203523 18 1 0.000091842 0.000114793 0.000152188 19 1 -0.000139108 0.000022260 0.000029052 20 1 0.000043304 -0.000125277 0.000067656 21 6 -0.000141191 0.000074024 0.000275752 22 1 0.000145769 0.000022185 -0.000058607 23 1 0.000026855 -0.000177558 -0.000193509 24 1 0.000011588 0.000075996 -0.000030166 25 6 -0.000021850 0.000025995 -0.000081098 26 1 0.000005018 -0.000015833 0.000026191 27 1 0.000006943 0.000005142 0.000033922 28 6 0.000116820 -0.000114360 0.000124024 29 1 -0.000047847 0.000073151 -0.000046962 30 1 -0.000029543 -0.000031205 -0.000123458 31 6 0.000182570 -0.000145586 0.000095136 32 1 0.000008133 0.000043610 -0.000005880 33 6 -0.000035070 0.000009764 0.000000163 34 6 0.000109559 0.000047223 -0.000017558 35 1 -0.000138658 0.000007757 0.000068606 36 1 0.000013993 0.000019825 -0.000002172 37 1 0.000000794 0.000006653 -0.000081415 38 6 -0.000158966 0.000133505 -0.000038994 39 1 -0.000009678 -0.000015832 0.000027001 40 7 0.000119109 0.000083077 0.000306708 41 1 -0.000080189 -0.000039043 -0.000042651 42 1 -0.000011376 0.000131370 -0.000170964 43 1 0.000027131 -0.000113074 -0.000017071 44 1 0.000002705 -0.000027591 0.000030932 45 1 0.000001084 -0.000016464 -0.000025670 46 6 0.000051345 -0.000031149 0.000015649 47 1 0.000002718 0.000019358 0.000041175 48 1 0.000008656 -0.000012588 -0.000021695 49 6 0.000116964 -0.000002608 0.000094825 50 6 -0.000147766 0.000047508 -0.000056028 51 1 0.000076571 0.000011805 0.000002958 52 1 -0.000014292 0.000002847 -0.000012571 53 1 -0.000020616 -0.000063464 -0.000020211 54 6 -0.000070998 0.000096167 0.000055863 55 1 0.000000273 -0.000067028 -0.000096725 56 6 -0.000129655 0.000080015 -0.000046424 57 1 -0.000022621 -0.000005720 0.000052227 58 1 0.000057437 -0.000065133 0.000033985 59 17 -0.000075329 0.000028265 0.000041322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387989 RMS 0.000092895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 20 Point Number: 236 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13940 NET REACTION COORDINATE UP TO THIS POINT = 32.93616 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.216541 0.166975 0.067543 2 6 0 -2.653891 0.211873 -0.542878 3 6 0 -2.198314 -1.135245 -0.285256 4 6 0 -2.781225 -2.213667 -1.081102 5 6 0 -4.261528 -2.314521 -0.544957 6 6 0 -4.950623 -0.970338 -0.647473 7 1 0 -2.854053 0.327545 -1.613613 8 1 0 -2.832077 -1.954915 -2.141367 9 1 0 -2.269142 -3.167558 -0.945159 10 1 0 -4.757820 -3.072713 -1.155385 11 1 0 -4.251613 -2.690039 0.482074 12 1 0 -5.080361 -0.705019 -1.703764 13 6 0 -4.861033 1.502806 -0.306234 14 1 0 -4.761054 1.725860 -1.371420 15 1 0 -5.928434 1.429344 -0.078330 16 1 0 -4.462604 2.338939 0.270601 17 6 0 -4.226952 0.001391 1.585409 18 1 0 -3.645829 0.781830 2.082512 19 1 0 -5.259330 0.091215 1.933747 20 1 0 -3.856027 -0.968377 1.925509 21 6 0 -1.322261 -1.490352 0.838829 22 1 0 -0.317842 -1.617502 0.400546 23 1 0 -1.243476 -0.725603 1.608543 24 1 0 -1.579952 -2.464325 1.263278 25 6 0 -1.804621 1.373160 -0.032763 26 1 0 -2.387200 2.289870 -0.133585 27 1 0 -1.578271 1.272168 1.032222 28 6 0 -0.494688 1.527369 -0.826852 29 1 0 0.108266 0.619453 -0.731213 30 1 0 -0.742918 1.621242 -1.892792 31 6 0 1.445785 2.669427 0.296018 32 1 0 1.938804 3.614914 0.521800 33 6 0 0.305003 2.738092 -0.407772 34 6 0 -0.248189 4.065086 -0.853832 35 1 0 -1.248960 4.255173 -0.449102 36 1 0 0.392167 4.889833 -0.537523 37 1 0 -0.334835 4.106805 -1.945760 38 6 0 2.178598 1.461612 0.793292 39 1 0 1.609193 0.540184 0.631886 40 7 0 -8.139749 -1.009810 0.675508 41 1 0 -8.695007 -1.331731 -0.110879 42 1 0 -8.278044 -1.685915 1.419245 43 1 0 -8.568740 -0.146135 0.991339 44 1 0 -5.959785 -1.036854 -0.211838 45 1 0 2.311855 1.556398 1.877889 46 6 0 3.560123 1.319025 0.124068 47 1 0 3.421473 1.236403 -0.958197 48 1 0 4.124334 2.245157 0.296681 49 6 0 4.372801 0.151679 0.626312 50 6 0 4.806672 0.226947 2.062847 51 1 0 3.959239 0.107530 2.747096 52 1 0 5.550374 -0.524715 2.326226 53 1 0 5.243680 1.208924 2.271804 54 6 0 4.682163 -0.849348 -0.214438 55 1 0 4.351506 -0.774022 -1.248830 56 6 0 5.483132 -2.062774 0.095207 57 1 0 4.992100 -2.967236 -0.266553 58 1 0 5.696614 -2.183576 1.155070 59 17 0 7.085496 -2.022285 -0.749642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3892294 0.0776159 0.0690635 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.5056863881 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000182 0.000013 0.000052 Rot= 1.000000 0.000001 -0.000009 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96699483 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13350850D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73787104D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097742 0.000026451 0.000030064 2 6 -0.000034102 0.000043824 -0.000074610 3 6 -0.000015375 -0.000086787 -0.000044203 4 6 -0.000075900 0.000073133 0.000001201 5 6 0.000021021 0.000134898 -0.000037020 6 6 0.000178091 -0.000094073 0.000065201 7 1 0.000010182 -0.000001788 0.000008602 8 1 0.000009952 -0.000018004 -0.000047695 9 1 0.000012281 -0.000045950 0.000013446 10 1 -0.000010401 -0.000041526 -0.000020152 11 1 0.000003461 -0.000010488 -0.000004183 12 1 -0.000027023 -0.000014873 -0.000038998 13 6 0.000190489 0.000211703 0.000219988 14 1 0.000007803 0.000002062 -0.000006592 15 1 -0.000059208 -0.000017041 0.000062876 16 1 -0.000071235 -0.000227035 -0.000191807 17 6 -0.000070549 0.000081099 0.000126816 18 1 -0.000082248 -0.000077314 -0.000128888 19 1 0.000088907 -0.000036663 -0.000022674 20 1 0.000021466 0.000012999 -0.000025384 21 6 0.000152029 -0.000081609 -0.000211103 22 1 -0.000079951 -0.000023243 0.000029472 23 1 -0.000013496 0.000139463 0.000166052 24 1 0.000004139 -0.000034049 0.000007534 25 6 -0.000015833 0.000057905 0.000034011 26 1 0.000027409 -0.000041369 -0.000011723 27 1 -0.000001401 -0.000001733 -0.000004283 28 6 -0.000103267 0.000150969 -0.000108960 29 1 0.000045521 -0.000037537 0.000032956 30 1 0.000035509 0.000006637 0.000100027 31 6 -0.000244246 0.000132292 -0.000127903 32 1 -0.000020632 -0.000034284 -0.000003871 33 6 0.000090144 -0.000039771 0.000019709 34 6 -0.000161767 -0.000093852 -0.000021290 35 1 0.000075723 0.000010254 -0.000072820 36 1 0.000029051 0.000050758 0.000057269 37 1 -0.000005279 -0.000017682 0.000030815 38 6 0.000113094 -0.000108022 0.000049983 39 1 0.000034909 0.000030424 -0.000013257 40 7 -0.000067843 0.000089074 -0.000121210 41 1 0.000102948 0.000050469 0.000110813 42 1 -0.000004032 -0.000078890 0.000075924 43 1 0.000032281 -0.000003514 0.000007500 44 1 -0.000027875 0.000006196 -0.000022717 45 1 -0.000005243 0.000015111 0.000006536 46 6 -0.000058233 0.000001725 -0.000047303 47 1 0.000015235 0.000002548 0.000059668 48 1 0.000002289 0.000017036 0.000001251 49 6 -0.000092653 -0.000004323 -0.000032565 50 6 0.000059660 -0.000065297 0.000125038 51 1 0.000041517 0.000021881 -0.000071107 52 1 -0.000042280 0.000049548 -0.000019594 53 1 -0.000006969 0.000001992 0.000019431 54 6 -0.000052793 -0.000025741 -0.000023708 55 1 -0.000005456 0.000026835 0.000128632 56 6 -0.000021580 -0.000144483 0.000046071 57 1 0.000025077 0.000004247 -0.000048204 58 1 -0.000035729 0.000111101 -0.000025975 59 17 -0.000015329 -0.000055690 -0.000007089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244246 RMS 0.000074813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 20 Point Number: 237 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14524 NET REACTION COORDINATE UP TO THIS POINT = 33.08140 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.214384 0.165556 0.067609 2 6 0 -2.653254 0.211524 -0.544239 3 6 0 -2.196343 -1.135905 -0.288544 4 6 0 -2.779662 -2.213997 -1.084430 5 6 0 -4.259048 -2.315153 -0.546258 6 6 0 -4.948162 -0.971401 -0.647485 7 1 0 -2.853973 0.328122 -1.614722 8 1 0 -2.831724 -1.955422 -2.144865 9 1 0 -2.267378 -3.168047 -0.949221 10 1 0 -4.755710 -3.073769 -1.156116 11 1 0 -4.247435 -2.691098 0.480581 12 1 0 -5.079201 -0.706073 -1.703721 13 6 0 -4.860094 1.501223 -0.303680 14 1 0 -4.766313 1.722344 -1.369847 15 1 0 -5.926258 1.427820 -0.068815 16 1 0 -4.457948 2.337467 0.268243 17 6 0 -4.223975 -0.000931 1.585326 18 1 0 -3.648987 0.784381 2.080828 19 1 0 -5.256632 0.080163 1.933919 20 1 0 -3.844451 -0.967310 1.925298 21 6 0 -1.318524 -1.491219 0.834310 22 1 0 -0.314912 -1.618628 0.394920 23 1 0 -1.239177 -0.726694 1.604987 24 1 0 -1.575728 -2.465595 1.258588 25 6 0 -1.804196 1.372723 -0.033334 26 1 0 -2.387225 2.289183 -0.132180 27 1 0 -1.576080 1.270192 1.031059 28 6 0 -0.495825 1.529046 -0.829229 29 1 0 0.108204 0.621308 -0.735570 30 1 0 -0.745303 1.624729 -1.894358 31 6 0 1.443129 2.670397 0.295553 32 1 0 1.935372 3.615775 0.523021 33 6 0 0.303238 2.739252 -0.408991 34 6 0 -0.250419 4.065891 -0.855257 35 1 0 -1.254633 4.252427 -0.458909 36 1 0 0.385019 4.891740 -0.531539 37 1 0 -0.328274 4.110290 -1.947588 38 6 0 2.176546 1.462123 0.792877 39 1 0 1.607661 0.540811 0.629515 40 7 0 -8.134387 -1.003910 0.682000 41 1 0 -8.691467 -1.320661 -0.104848 42 1 0 -8.273209 -1.682418 1.423900 43 1 0 -8.559484 -0.139716 1.001971 44 1 0 -5.957363 -1.038212 -0.211645 45 1 0 2.307715 1.556131 1.877739 46 6 0 3.558853 1.319919 0.125652 47 1 0 3.422147 1.238881 -0.956687 48 1 0 4.123022 2.245727 0.300434 49 6 0 4.370455 0.151567 0.627567 50 6 0 4.804883 0.226182 2.064211 51 1 0 3.956273 0.112518 2.747647 52 1 0 5.544187 -0.529177 2.328793 53 1 0 5.246890 1.206140 2.272472 54 6 0 4.678890 -0.849287 -0.213695 55 1 0 4.347107 -0.772024 -1.247216 56 6 0 5.479357 -2.063605 0.094439 57 1 0 4.989015 -2.967189 -0.270296 58 1 0 5.690510 -2.184610 1.154632 59 17 0 7.083840 -2.023033 -0.747519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3890723 0.0776833 0.0691168 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.8007969294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000100 0.000039 -0.000032 Rot= 1.000000 -0.000011 -0.000014 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96700102 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13101129D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73821670D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032297 -0.000003639 0.000050303 2 6 0.000091033 -0.000046102 0.000056438 3 6 0.000075926 0.000108066 -0.000005752 4 6 0.000099681 -0.000030336 -0.000084041 5 6 0.000038898 -0.000130914 -0.000022518 6 6 -0.000308188 -0.000070890 -0.000118736 7 1 -0.000018467 0.000022335 -0.000022540 8 1 0.000002754 0.000021621 0.000086586 9 1 -0.000008091 0.000042464 0.000005325 10 1 -0.000004357 0.000054755 0.000014506 11 1 -0.000009134 0.000005840 0.000032153 12 1 0.000044330 0.000027150 0.000010373 13 6 -0.000303855 -0.000360545 -0.000289088 14 1 -0.000049660 0.000006105 -0.000022699 15 1 0.000093021 0.000085650 -0.000033114 16 1 0.000140683 0.000289308 0.000277199 17 6 0.000188239 -0.000073534 -0.000098783 18 1 0.000067284 0.000082942 0.000164929 19 1 -0.000104247 0.000023022 0.000006996 20 1 -0.000004049 -0.000042431 0.000017116 21 6 -0.000078749 0.000016656 0.000085970 22 1 0.000064136 0.000010458 -0.000027905 23 1 -0.000009845 -0.000122855 -0.000142766 24 1 0.000014012 0.000051650 -0.000019185 25 6 0.000039238 -0.000090058 -0.000100111 26 1 -0.000036510 0.000007573 0.000017496 27 1 -0.000015445 0.000006194 0.000026593 28 6 0.000092646 -0.000172291 0.000072025 29 1 -0.000067653 0.000074317 -0.000026602 30 1 -0.000037288 -0.000024981 -0.000098677 31 6 0.000299515 -0.000071115 0.000188425 32 1 0.000017791 0.000029400 -0.000002115 33 6 -0.000187636 0.000051614 -0.000076253 34 6 0.000248034 0.000062232 -0.000054746 35 1 -0.000201869 -0.000004738 0.000109331 36 1 0.000003104 -0.000008681 0.000009219 37 1 0.000006107 -0.000008160 -0.000087841 38 6 -0.000217555 0.000092654 -0.000100907 39 1 -0.000013094 -0.000022420 0.000017681 40 7 0.000077387 0.000114936 0.000313410 41 1 -0.000055104 -0.000051957 0.000005815 42 1 -0.000016537 0.000101184 -0.000204592 43 1 0.000042513 -0.000107844 -0.000038928 44 1 0.000069463 0.000001957 0.000002337 45 1 0.000018110 0.000007135 0.000026467 46 6 0.000049344 0.000121826 0.000149737 47 1 -0.000035290 -0.000021241 -0.000118751 48 1 0.000017720 -0.000023338 -0.000010781 49 6 0.000064547 0.000071216 0.000177409 50 6 -0.000046984 0.000049389 -0.000088301 51 1 -0.000020020 -0.000027830 0.000061197 52 1 0.000008919 -0.000004839 0.000004520 53 1 0.000000878 -0.000035361 -0.000037958 54 6 0.000029460 -0.000034604 -0.000028166 55 1 -0.000003538 -0.000060706 -0.000142845 56 6 -0.000027192 0.000101573 -0.000037451 57 1 -0.000003227 -0.000010312 0.000067135 58 1 0.000042978 -0.000100709 -0.000003435 59 17 -0.000196465 0.000021211 0.000088899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360545 RMS 0.000099363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 20 Point Number: 238 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14407 NET REACTION COORDINATE UP TO THIS POINT = 33.22547 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.213137 0.163646 0.067228 2 6 0 -2.651503 0.211109 -0.546003 3 6 0 -2.194577 -1.136355 -0.291443 4 6 0 -2.778480 -2.214114 -1.087319 5 6 0 -4.257682 -2.317072 -0.547978 6 6 0 -4.947760 -0.973597 -0.647854 7 1 0 -2.853429 0.328421 -1.616181 8 1 0 -2.831679 -1.954143 -2.147165 9 1 0 -2.265302 -3.167793 -0.953643 10 1 0 -4.754503 -3.075338 -1.158054 11 1 0 -4.245233 -2.693614 0.478747 12 1 0 -5.079197 -0.707473 -1.703893 13 6 0 -4.860172 1.499094 -0.304205 14 1 0 -4.768139 1.719590 -1.370640 15 1 0 -5.925594 1.427109 -0.067512 16 1 0 -4.456544 2.336192 0.267633 17 6 0 -4.220525 -0.003467 1.585011 18 1 0 -3.649643 0.784415 2.082056 19 1 0 -5.253895 0.071941 1.933711 20 1 0 -3.836258 -0.968301 1.924039 21 6 0 -1.315883 -1.493111 0.829940 22 1 0 -0.312869 -1.621093 0.389388 23 1 0 -1.235269 -0.729093 1.600657 24 1 0 -1.573515 -2.467316 1.254020 25 6 0 -1.802591 1.371878 -0.034754 26 1 0 -2.386342 2.288146 -0.132299 27 1 0 -1.574442 1.268664 1.029568 28 6 0 -0.494553 1.529552 -0.830992 29 1 0 0.109735 0.622180 -0.738501 30 1 0 -0.744891 1.625754 -1.896144 31 6 0 1.442778 2.671954 0.297143 32 1 0 1.934609 3.617415 0.525342 33 6 0 0.303840 2.740355 -0.409821 34 6 0 -0.248052 4.066998 -0.858216 35 1 0 -1.257213 4.250039 -0.470599 36 1 0 0.382710 4.893223 -0.526030 37 1 0 -0.315545 4.113512 -1.951500 38 6 0 2.175046 1.463642 0.794412 39 1 0 1.606562 0.542245 0.629654 40 7 0 -8.132174 -0.999886 0.689797 41 1 0 -8.692714 -1.313153 -0.096073 42 1 0 -8.272117 -1.679837 1.429388 43 1 0 -8.553958 -0.135477 1.012904 44 1 0 -5.956058 -1.040441 -0.210839 45 1 0 2.305337 1.556636 1.879633 46 6 0 3.558522 1.322649 0.128624 47 1 0 3.422457 1.242573 -0.954476 48 1 0 4.122664 2.248088 0.305085 49 6 0 4.369424 0.153177 0.629735 50 6 0 4.804652 0.226538 2.066054 51 1 0 3.955963 0.116618 2.750503 52 1 0 5.540891 -0.531772 2.330815 53 1 0 5.251259 1.204679 2.272889 54 6 0 4.676883 -0.847770 -0.212038 55 1 0 4.346104 -0.770589 -1.246266 56 6 0 5.475829 -2.063065 0.096097 57 1 0 4.983514 -2.966149 -0.267369 58 1 0 5.688361 -2.185739 1.155868 59 17 0 7.078408 -2.024022 -0.747753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3887026 0.0777443 0.0691644 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1934.8600313643 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000190 0.000005 0.000021 Rot= 1.000000 0.000009 -0.000006 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96700577 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13007789D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73799073D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046916 0.000079680 -0.000099306 2 6 -0.000126091 -0.000185814 0.000009208 3 6 -0.000036582 0.000009535 -0.000115801 4 6 -0.000128075 -0.000000850 -0.000022617 5 6 0.000121942 -0.000053288 -0.000000412 6 6 0.000278813 0.000123468 -0.000058832 7 1 -0.000011068 0.000014444 -0.000020756 8 1 -0.000027598 -0.000018338 -0.000054607 9 1 0.000001461 -0.000017671 0.000005157 10 1 0.000022440 0.000007266 0.000001337 11 1 0.000020251 0.000018880 -0.000040630 12 1 -0.000010071 -0.000002236 0.000064002 13 6 0.000385997 0.000176920 0.000284822 14 1 0.000003503 0.000016221 -0.000000771 15 1 -0.000158259 -0.000080725 0.000046572 16 1 -0.000119839 -0.000235965 -0.000200648 17 6 -0.000077977 0.000076237 -0.000013530 18 1 -0.000016665 -0.000085548 -0.000086315 19 1 0.000063173 0.000022064 -0.000008303 20 1 -0.000019731 -0.000038083 0.000020701 21 6 0.000010179 0.000089996 0.000103392 22 1 0.000070339 0.000004766 -0.000023172 23 1 0.000042667 -0.000025633 -0.000004617 24 1 0.000001093 -0.000027821 0.000005622 25 6 -0.000055826 0.000079474 0.000023440 26 1 0.000038865 -0.000016028 -0.000006069 27 1 0.000029681 -0.000013426 0.000025018 28 6 -0.000025308 0.000144052 -0.000071275 29 1 0.000049444 -0.000038430 0.000011740 30 1 0.000036314 0.000003982 0.000058541 31 6 -0.000298447 0.000012959 -0.000176481 32 1 -0.000014186 -0.000005690 -0.000004195 33 6 0.000197104 -0.000021272 0.000088405 34 6 -0.000261493 0.000042883 0.000021094 35 1 0.000291444 -0.000015153 -0.000127273 36 1 -0.000071151 -0.000050236 -0.000068828 37 1 -0.000008306 0.000022160 0.000147735 38 6 0.000132409 -0.000044940 0.000124786 39 1 0.000036233 0.000037634 0.000003797 40 7 0.000071139 0.000156224 -0.000165743 41 1 0.000013217 0.000035358 -0.000062657 42 1 -0.000000165 -0.000196242 0.000263663 43 1 -0.000021636 0.000061045 0.000036383 44 1 -0.000112320 -0.000013448 0.000050399 45 1 -0.000015789 -0.000007405 -0.000057979 46 6 -0.000054246 -0.000157513 -0.000190153 47 1 0.000056676 0.000041042 0.000255360 48 1 -0.000015571 0.000003859 -0.000011198 49 6 -0.000007241 -0.000044936 -0.000072714 50 6 -0.000141768 0.000011986 0.000072188 51 1 0.000121609 0.000055562 -0.000087795 52 1 0.000006803 0.000005064 -0.000025038 53 1 -0.000031501 -0.000008113 0.000041751 54 6 -0.000112083 0.000075398 0.000033248 55 1 0.000004161 0.000004954 0.000122488 56 6 -0.000147409 -0.000088210 0.000024110 57 1 0.000007231 0.000010910 -0.000033283 58 1 -0.000015581 0.000091055 0.000010425 59 17 0.000074709 -0.000042066 -0.000044381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385997 RMS 0.000095980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 20 Point Number: 239 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14397 NET REACTION COORDINATE UP TO THIS POINT = 33.36943 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211305 0.162490 0.066970 2 6 0 -2.651369 0.209847 -0.547515 3 6 0 -2.193310 -1.137480 -0.294583 4 6 0 -2.777611 -2.214727 -1.090918 5 6 0 -4.255423 -2.317620 -0.549851 6 6 0 -4.946000 -0.974011 -0.648151 7 1 0 -2.854084 0.327958 -1.617512 8 1 0 -2.831976 -1.954524 -2.150734 9 1 0 -2.264276 -3.168611 -0.958264 10 1 0 -4.752817 -3.075680 -1.159610 11 1 0 -4.241445 -2.694620 0.476589 12 1 0 -5.079021 -0.707039 -1.703494 13 6 0 -4.858686 1.498108 -0.301287 14 1 0 -4.765425 1.721692 -1.366897 15 1 0 -5.924707 1.422603 -0.066204 16 1 0 -4.457433 2.333627 0.272330 17 6 0 -4.217602 -0.005966 1.584375 18 1 0 -3.641829 0.778671 2.080310 19 1 0 -5.249711 0.074433 1.934941 20 1 0 -3.837250 -0.972776 1.922689 21 6 0 -1.312662 -1.494229 0.825832 22 1 0 -0.310028 -1.621278 0.383037 23 1 0 -1.230596 -0.730810 1.596633 24 1 0 -1.568888 -2.469083 1.249601 25 6 0 -1.802566 1.370866 -0.036117 26 1 0 -2.386820 2.286782 -0.132316 27 1 0 -1.572854 1.266849 1.027923 28 6 0 -0.495151 1.530157 -0.833202 29 1 0 0.110162 0.623112 -0.741961 30 1 0 -0.745776 1.627218 -1.898005 31 6 0 1.440786 2.672303 0.296157 32 1 0 1.932150 3.617878 0.525101 33 6 0 0.302587 2.740764 -0.411248 34 6 0 -0.250216 4.067042 -0.859677 35 1 0 -1.258084 4.250767 -0.471277 36 1 0 0.380950 4.893671 -0.529469 37 1 0 -0.319354 4.113044 -1.952604 38 6 0 2.173414 1.464021 0.794497 39 1 0 1.605363 0.542685 0.628650 40 7 0 -8.127704 -0.992786 0.697266 41 1 0 -8.689881 -1.295463 -0.092155 42 1 0 -8.265718 -1.682185 1.430108 43 1 0 -8.547702 -0.131193 1.032370 44 1 0 -5.953871 -1.041505 -0.209125 45 1 0 2.301694 1.557001 1.879780 46 6 0 3.557637 1.323214 0.130514 47 1 0 3.423675 1.245537 -0.952110 48 1 0 4.121749 2.248293 0.309194 49 6 0 4.367399 0.153087 0.631211 50 6 0 4.801998 0.226253 2.067542 51 1 0 3.952155 0.124899 2.751298 52 1 0 5.532338 -0.537147 2.334577 53 1 0 5.255565 1.201571 2.273151 54 6 0 4.673814 -0.847674 -0.210962 55 1 0 4.342322 -0.769008 -1.244552 56 6 0 5.472279 -2.063743 0.095712 57 1 0 4.980546 -2.966042 -0.270402 58 1 0 5.683280 -2.186890 1.155696 59 17 0 7.077528 -2.023784 -0.745903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3886399 0.0777999 0.0692127 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.1334711586 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000088 0.000018 -0.000006 Rot= 1.000000 -0.000013 -0.000014 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701027 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12892060D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73860627D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086702 -0.000070829 0.000075888 2 6 0.000072431 0.000077379 -0.000020324 3 6 0.000207056 -0.000012256 0.000073797 4 6 0.000197230 -0.000061125 -0.000042220 5 6 -0.000129588 0.000037650 -0.000011391 6 6 -0.000175581 -0.000179893 0.000194342 7 1 0.000000262 0.000011350 0.000001160 8 1 0.000006178 0.000030404 0.000015906 9 1 -0.000024820 0.000055581 -0.000001809 10 1 -0.000045226 -0.000013190 -0.000004169 11 1 -0.000028348 0.000002959 0.000012335 12 1 -0.000044853 -0.000000682 -0.000105651 13 6 -0.000323380 -0.000345151 -0.000236203 14 1 -0.000063679 0.000011067 -0.000082739 15 1 0.000120595 0.000100038 -0.000037886 16 1 0.000142715 0.000288459 0.000278673 17 6 0.000144984 -0.000115516 0.000085586 18 1 0.000020365 0.000051666 0.000075609 19 1 -0.000073997 0.000015431 0.000010980 20 1 -0.000036568 0.000023697 -0.000050847 21 6 0.000086172 -0.000154366 -0.000356798 22 1 -0.000167413 0.000003816 0.000076351 23 1 -0.000030491 0.000093827 0.000099229 24 1 0.000026480 0.000058876 -0.000017349 25 6 0.000150399 -0.000072005 0.000021564 26 1 -0.000018990 0.000054444 -0.000007378 27 1 -0.000033773 -0.000001940 -0.000055707 28 6 0.000016152 -0.000123049 0.000013705 29 1 -0.000051828 0.000026999 0.000014468 30 1 -0.000029510 0.000005618 -0.000046635 31 6 0.000256641 -0.000004918 0.000170832 32 1 -0.000011751 -0.000019551 -0.000013844 33 6 -0.000167729 0.000031502 -0.000120359 34 6 0.000248671 0.000080628 -0.000039255 35 1 -0.000173959 -0.000005372 0.000105581 36 1 -0.000021073 -0.000028426 -0.000012885 37 1 0.000009930 -0.000019879 -0.000041450 38 6 -0.000141104 0.000114934 -0.000118940 39 1 -0.000009238 -0.000043556 0.000009200 40 7 -0.000296986 0.000023258 0.000492037 41 1 0.000149278 0.000071194 0.000405282 42 1 -0.000004403 0.000495049 -0.000632264 43 1 0.000208466 -0.000540635 -0.000195183 44 1 0.000123211 0.000013711 -0.000123096 45 1 0.000017784 0.000008260 0.000025870 46 6 0.000026863 0.000171434 0.000300343 47 1 -0.000066094 -0.000076527 -0.000310479 48 1 -0.000002275 -0.000013579 0.000013811 49 6 -0.000049349 0.000044365 0.000091082 50 6 0.000170474 -0.000016352 0.000058454 51 1 -0.000054327 -0.000053633 0.000035042 52 1 -0.000063569 0.000085998 -0.000005460 53 1 -0.000003637 -0.000059406 -0.000045861 54 6 0.000063448 -0.000074969 -0.000031117 55 1 -0.000005840 -0.000028597 -0.000086032 56 6 0.000072393 0.000135493 -0.000080615 57 1 0.000054468 0.000000211 0.000026612 58 1 0.000036959 -0.000070357 -0.000011112 59 17 -0.000366928 -0.000019539 0.000161318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632264 RMS 0.000140423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 20 Point Number: 240 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14243 NET REACTION COORDINATE UP TO THIS POINT = 33.51186 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.209781 0.160234 0.067475 2 6 0 -2.650010 0.210400 -0.549450 3 6 0 -2.190954 -1.137032 -0.298121 4 6 0 -2.775690 -2.213965 -1.094445 5 6 0 -4.253629 -2.319413 -0.551699 6 6 0 -4.945265 -0.976516 -0.647219 7 1 0 -2.854170 0.329320 -1.618938 8 1 0 -2.831662 -1.952258 -2.153856 9 1 0 -2.261276 -3.167428 -0.963584 10 1 0 -4.751069 -3.077235 -1.161812 11 1 0 -4.237960 -2.698272 0.474177 12 1 0 -5.080511 -0.709340 -1.702587 13 6 0 -4.858716 1.495466 -0.300840 14 1 0 -4.762604 1.721330 -1.365946 15 1 0 -5.924959 1.418568 -0.069660 16 1 0 -4.460444 2.331204 0.277004 17 6 0 -4.214354 -0.009028 1.584984 18 1 0 -3.634095 0.772298 2.081281 19 1 0 -5.245873 0.076122 1.936847 20 1 0 -3.838669 -0.978356 1.920834 21 6 0 -1.309269 -1.494367 0.820702 22 1 0 -0.307132 -1.619348 0.377975 23 1 0 -1.229111 -0.731683 1.593287 24 1 0 -1.563926 -2.470017 1.243177 25 6 0 -1.801529 1.371535 -0.037892 26 1 0 -2.385924 2.287477 -0.134096 27 1 0 -1.571971 1.267292 1.025971 28 6 0 -0.494473 1.530845 -0.834998 29 1 0 0.110834 0.623967 -0.743576 30 1 0 -0.745242 1.627800 -1.899931 31 6 0 1.440425 2.673892 0.295898 32 1 0 1.931625 3.619531 0.524626 33 6 0 0.302881 2.741833 -0.413038 34 6 0 -0.249958 4.068190 -0.861261 35 1 0 -1.254207 4.255211 -0.464101 36 1 0 0.385804 4.894146 -0.539184 37 1 0 -0.328685 4.110741 -1.953602 38 6 0 2.171654 1.465837 0.795318 39 1 0 1.603664 0.544379 0.629317 40 7 0 -8.124463 -0.989140 0.704247 41 1 0 -8.690680 -1.288674 -0.082182 42 1 0 -8.263654 -1.678018 1.434559 43 1 0 -8.540389 -0.127883 1.041576 44 1 0 -5.952183 -1.045219 -0.207905 45 1 0 2.299052 1.559273 1.880849 46 6 0 3.556701 1.324898 0.132965 47 1 0 3.423284 1.246709 -0.950588 48 1 0 4.120929 2.249682 0.312596 49 6 0 4.365655 0.153676 0.633384 50 6 0 4.801649 0.225745 2.069494 51 1 0 3.951281 0.130036 2.753750 52 1 0 5.527318 -0.541388 2.337271 53 1 0 5.261225 1.198552 2.273157 54 6 0 4.671299 -0.846955 -0.209528 55 1 0 4.339798 -0.767700 -1.243198 56 6 0 5.468822 -2.063792 0.096365 57 1 0 4.976435 -2.965548 -0.270155 58 1 0 5.679634 -2.188423 1.156162 59 17 0 7.073040 -2.024894 -0.744917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3883388 0.0778641 0.0692628 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.2900347175 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000136 0.000016 0.000000 Rot= 1.000000 0.000001 -0.000011 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701403 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13135626D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73895561D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123434 0.000076537 -0.000125745 2 6 -0.000017744 -0.000219268 0.000138405 3 6 -0.000072115 0.000103731 -0.000092824 4 6 -0.000142838 -0.000048044 -0.000093566 5 6 0.000240528 -0.000149048 0.000033903 6 6 0.000290339 -0.000001933 -0.000298459 7 1 -0.000051310 0.000008009 -0.000055625 8 1 -0.000025011 -0.000031996 0.000029290 9 1 -0.000014079 0.000011995 -0.000002173 10 1 0.000014397 0.000028109 -0.000029042 11 1 0.000012602 0.000055569 -0.000054961 12 1 0.000050495 0.000049036 0.000099141 13 6 0.000337498 0.000336906 0.000207543 14 1 -0.000008516 0.000001612 0.000099582 15 1 -0.000194139 -0.000022437 0.000089572 16 1 -0.000104732 -0.000302231 -0.000272216 17 6 -0.000012981 0.000026074 -0.000086823 18 1 -0.000037490 -0.000026825 -0.000012849 19 1 0.000068464 -0.000022796 -0.000014999 20 1 0.000032049 -0.000016843 0.000055044 21 6 -0.000181116 0.000196618 0.000340848 22 1 0.000228110 0.000025882 -0.000067177 23 1 0.000058889 -0.000179072 -0.000186208 24 1 -0.000018863 -0.000037649 0.000017657 25 6 -0.000099375 -0.000064542 -0.000048412 26 1 -0.000026760 0.000005918 0.000007751 27 1 0.000015824 0.000002942 0.000058496 28 6 0.000058860 0.000057275 -0.000081421 29 1 0.000018060 -0.000012315 0.000005622 30 1 0.000011608 -0.000004294 0.000050529 31 6 -0.000143540 0.000046205 -0.000114627 32 1 0.000005373 -0.000000386 0.000005436 33 6 0.000096877 0.000083420 0.000014731 34 6 -0.000132372 -0.000132962 0.000013331 35 1 0.000004954 0.000015223 -0.000025280 36 1 0.000076522 0.000083463 0.000063009 37 1 0.000009489 0.000014314 -0.000068400 38 6 0.000107421 -0.000048758 0.000128363 39 1 0.000028288 0.000029964 0.000007368 40 7 0.000474858 0.000407353 -0.000396965 41 1 -0.000232499 -0.000109073 -0.000480958 42 1 -0.000046962 -0.000703088 0.000780291 43 1 -0.000143322 0.000451019 0.000163190 44 1 -0.000189063 0.000060790 0.000187505 45 1 -0.000011100 -0.000025634 -0.000061238 46 6 -0.000011216 -0.000166588 -0.000188586 47 1 0.000046677 0.000074985 0.000248506 48 1 -0.000000713 -0.000016796 -0.000038346 49 6 0.000034262 -0.000045423 -0.000039553 50 6 -0.000186471 0.000090428 -0.000027785 51 1 0.000068522 0.000020877 -0.000029588 52 1 0.000074395 -0.000064170 -0.000002555 53 1 -0.000019826 0.000006193 0.000024579 54 6 -0.000079136 0.000084108 0.000066685 55 1 0.000007180 -0.000009023 -0.000004899 56 6 -0.000130580 0.000002023 0.000021291 57 1 -0.000023652 0.000004124 0.000010391 58 1 0.000018868 -0.000008947 0.000046890 59 17 -0.000010455 0.000009440 -0.000013667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780291 RMS 0.000150104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 20 Point Number: 241 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14097 NET REACTION COORDINATE UP TO THIS POINT = 33.65283 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.208959 0.158814 0.066084 2 6 0 -2.649298 0.208755 -0.550243 3 6 0 -2.189612 -1.138457 -0.300293 4 6 0 -2.773913 -2.215055 -1.097831 5 6 0 -4.250819 -2.320960 -0.554389 6 6 0 -4.943184 -0.977952 -0.649122 7 1 0 -2.854278 0.328337 -1.619800 8 1 0 -2.830851 -1.952315 -2.156738 9 1 0 -2.258997 -3.168361 -0.968687 10 1 0 -4.748196 -3.078289 -1.165127 11 1 0 -4.234874 -2.699660 0.471224 12 1 0 -5.079222 -0.709186 -1.703714 13 6 0 -4.859266 1.494189 -0.299191 14 1 0 -4.767070 1.720723 -1.364085 15 1 0 -5.925142 1.415411 -0.064522 16 1 0 -4.459907 2.328928 0.276393 17 6 0 -4.211954 -0.012162 1.583335 18 1 0 -3.630262 0.767896 2.079956 19 1 0 -5.242628 0.073345 1.936938 20 1 0 -3.836450 -0.982072 1.918152 21 6 0 -1.307233 -1.495902 0.818110 22 1 0 -0.304786 -1.619941 0.373488 23 1 0 -1.224929 -0.733784 1.589780 24 1 0 -1.560870 -2.472004 1.240479 25 6 0 -1.801036 1.369767 -0.038346 26 1 0 -2.386508 2.285456 -0.132705 27 1 0 -1.570314 1.264727 1.025364 28 6 0 -0.494378 1.531583 -0.836485 29 1 0 0.111961 0.625196 -0.746918 30 1 0 -0.746503 1.629872 -1.900758 31 6 0 1.440102 2.675311 0.294466 32 1 0 1.931015 3.621038 0.523321 33 6 0 0.302442 2.743101 -0.414218 34 6 0 -0.251731 4.069208 -0.860927 35 1 0 -1.253750 4.256951 -0.458979 36 1 0 0.385953 4.895215 -0.542253 37 1 0 -0.335397 4.111916 -1.953046 38 6 0 2.171628 1.467352 0.794974 39 1 0 1.603799 0.545988 0.628368 40 7 0 -8.120787 -0.981895 0.711836 41 1 0 -8.691322 -1.272046 -0.076982 42 1 0 -8.257256 -1.679853 1.437468 43 1 0 -8.534351 -0.122319 1.060742 44 1 0 -5.949818 -1.045935 -0.206910 45 1 0 2.297188 1.560729 1.880452 46 6 0 3.557222 1.326189 0.134109 47 1 0 3.425194 1.250207 -0.949085 48 1 0 4.121897 2.250367 0.315299 49 6 0 4.364727 0.154405 0.634610 50 6 0 4.799912 0.226507 2.070722 51 1 0 3.948611 0.137906 2.754645 52 1 0 5.520591 -0.545168 2.340522 53 1 0 5.265661 1.196816 2.273175 54 6 0 4.669041 -0.846574 -0.208104 55 1 0 4.338124 -0.767160 -1.242046 56 6 0 5.465320 -2.064045 0.097971 57 1 0 4.971890 -2.965260 -0.268570 58 1 0 5.676713 -2.189550 1.157662 59 17 0 7.069760 -2.025463 -0.743917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3881126 0.0779207 0.0693061 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.4255002328 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000121 0.000040 0.000053 Rot= 1.000000 -0.000012 -0.000014 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701612 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13024615D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73914262D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236170 -0.000008525 0.000200365 2 6 -0.000096653 0.000085352 -0.000255852 3 6 0.000055205 -0.000067106 -0.000050390 4 6 0.000075037 0.000148888 0.000058349 5 6 -0.000107013 0.000133043 -0.000147855 6 6 -0.000329956 -0.000018773 0.000249601 7 1 0.000070762 0.000013844 0.000082244 8 1 0.000020854 0.000029163 -0.000080849 9 1 0.000015501 -0.000041880 0.000057516 10 1 -0.000047368 -0.000009873 0.000041129 11 1 -0.000009055 -0.000068789 0.000081299 12 1 -0.000051922 -0.000059756 -0.000048991 13 6 -0.000293319 -0.000631158 -0.000201922 14 1 0.000017963 0.000003249 -0.000204736 15 1 0.000128816 0.000094818 0.000023679 16 1 0.000216149 0.000422804 0.000370335 17 6 0.000094549 -0.000067096 0.000090316 18 1 -0.000059416 0.000011313 -0.000033378 19 1 -0.000070678 -0.000007392 0.000002465 20 1 0.000008719 0.000032417 -0.000023547 21 6 0.000348827 -0.000297524 -0.000441208 22 1 -0.000273282 -0.000026368 0.000123569 23 1 -0.000059493 0.000213548 0.000263405 24 1 0.000027922 0.000055818 -0.000018635 25 6 0.000077787 0.000182571 0.000035783 26 1 0.000074267 -0.000082254 -0.000009050 27 1 -0.000010031 -0.000007451 -0.000050801 28 6 -0.000086302 0.000099406 0.000089334 29 1 0.000004521 -0.000006522 0.000013897 30 1 0.000001627 -0.000028255 -0.000078909 31 6 0.000043917 -0.000054474 0.000037529 32 1 0.000015672 0.000025268 0.000001935 33 6 0.000012043 -0.000160398 0.000027054 34 6 0.000034942 0.000073764 -0.000114257 35 1 -0.000117824 0.000024929 -0.000010214 36 1 0.000021423 0.000003214 0.000070343 37 1 0.000002060 -0.000052003 0.000033713 38 6 -0.000160508 0.000076469 -0.000153340 39 1 0.000003657 -0.000032504 -0.000014023 40 7 -0.000708754 -0.000158924 0.000480328 41 1 0.000429305 0.000170273 0.000723160 42 1 0.000037285 0.000765488 -0.000882545 43 1 0.000315751 -0.000731635 -0.000253731 44 1 0.000202353 -0.000076028 -0.000253738 45 1 0.000042801 0.000026959 0.000084776 46 6 0.000022369 0.000151776 0.000168342 47 1 -0.000013077 -0.000072901 -0.000177732 48 1 -0.000005793 0.000026115 0.000006740 49 6 -0.000105402 0.000029653 -0.000014764 50 6 0.000153473 -0.000065892 0.000127412 51 1 0.000025967 -0.000025269 -0.000028323 52 1 -0.000098350 0.000144203 -0.000027163 53 1 -0.000040000 -0.000078134 -0.000035487 54 6 -0.000001771 -0.000041197 0.000021603 55 1 0.000006944 0.000007479 0.000071278 56 6 0.000017856 -0.000072835 -0.000026957 57 1 0.000056099 -0.000005703 -0.000028095 58 1 -0.000024475 0.000065015 -0.000023954 59 17 -0.000148152 -0.000060218 0.000052945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882545 RMS 0.000187786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 20 Point Number: 242 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13947 NET REACTION COORDINATE UP TO THIS POINT = 33.79231 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.206970 0.156883 0.066990 2 6 0 -2.648617 0.208974 -0.552044 3 6 0 -2.187807 -1.138483 -0.304013 4 6 0 -2.773063 -2.214524 -1.101073 5 6 0 -4.249449 -2.321676 -0.555524 6 6 0 -4.942445 -0.979150 -0.648223 7 1 0 -2.854349 0.329774 -1.621077 8 1 0 -2.831356 -1.951750 -2.160189 9 1 0 -2.257563 -3.167801 -0.972620 10 1 0 -4.747367 -3.079253 -1.165482 11 1 0 -4.231127 -2.701528 0.469914 12 1 0 -5.079302 -0.710662 -1.702797 13 6 0 -4.858078 1.491353 -0.297270 14 1 0 -4.771095 1.715722 -1.363635 15 1 0 -5.922388 1.414169 -0.056641 16 1 0 -4.455401 2.328276 0.276105 17 6 0 -4.208924 -0.015260 1.584006 18 1 0 -3.635402 0.770831 2.080542 19 1 0 -5.240843 0.059256 1.937029 20 1 0 -3.823413 -0.981395 1.918396 21 6 0 -1.303080 -1.497051 0.812517 22 1 0 -0.301967 -1.621117 0.367118 23 1 0 -1.221068 -0.735462 1.585792 24 1 0 -1.556280 -2.473448 1.234239 25 6 0 -1.800173 1.370024 -0.039445 26 1 0 -2.385501 2.285521 -0.132357 27 1 0 -1.568236 1.263299 1.023603 28 6 0 -0.494598 1.533129 -0.838494 29 1 0 0.112357 0.626891 -0.750321 30 1 0 -0.747171 1.632077 -1.902902 31 6 0 1.438785 2.676088 0.294303 32 1 0 1.929085 3.621982 0.524382 33 6 0 0.301683 2.744077 -0.414983 34 6 0 -0.252500 4.070281 -0.862307 35 1 0 -1.258764 4.254423 -0.469169 36 1 0 0.380209 4.897034 -0.535851 37 1 0 -0.327045 4.115054 -1.954876 38 6 0 2.169602 1.468071 0.794091 39 1 0 1.602310 0.546596 0.625882 40 7 0 -8.116738 -0.977177 0.717949 41 1 0 -8.688554 -1.266911 -0.067549 42 1 0 -8.256051 -1.670758 1.444010 43 1 0 -8.524779 -0.115953 1.064220 44 1 0 -5.948690 -1.048752 -0.207631 45 1 0 2.294123 1.560640 1.879980 46 6 0 3.556433 1.327524 0.135420 47 1 0 3.426585 1.251964 -0.948343 48 1 0 4.120746 2.251558 0.318808 49 6 0 4.362613 0.154733 0.635996 50 6 0 4.797831 0.226695 2.072297 51 1 0 3.945891 0.143744 2.755924 52 1 0 5.514051 -0.548036 2.343874 53 1 0 5.268433 1.194672 2.273323 54 6 0 4.666187 -0.846384 -0.206998 55 1 0 4.334944 -0.765756 -1.240481 56 6 0 5.461796 -2.064682 0.097803 57 1 0 4.968763 -2.965221 -0.270743 58 1 0 5.671358 -2.190726 1.157658 59 17 0 7.067481 -2.026307 -0.742058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3879324 0.0779817 0.0693540 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.6728274303 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000115 0.000028 -0.000038 Rot= 1.000000 -0.000002 -0.000010 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702346 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12763641D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73897939D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000808 -0.000114616 -0.000019105 2 6 0.000110471 -0.000018951 0.000117199 3 6 0.000138532 0.000089585 0.000007780 4 6 0.000011355 -0.000110985 -0.000173870 5 6 0.000095509 -0.000122252 0.000077714 6 6 0.000247413 -0.000206280 -0.000249052 7 1 -0.000040475 0.000005404 -0.000038516 8 1 -0.000002841 0.000017193 0.000101005 9 1 -0.000041841 0.000038788 0.000004434 10 1 -0.000018765 0.000005055 -0.000024100 11 1 -0.000039573 0.000045996 -0.000037125 12 1 0.000039125 0.000065520 -0.000057442 13 6 0.000093592 0.000623061 0.000126118 14 1 0.000001664 0.000004920 0.000197185 15 1 -0.000119757 0.000040686 -0.000000497 16 1 -0.000156362 -0.000423644 -0.000314917 17 6 0.000120503 -0.000043890 0.000071694 18 1 -0.000025363 -0.000036865 0.000054235 19 1 0.000052663 0.000035068 -0.000032825 20 1 -0.000039128 0.000053273 0.000005379 21 6 -0.000264707 0.000169595 0.000091967 22 1 0.000198498 0.000020079 -0.000079120 23 1 0.000030718 -0.000125390 -0.000123710 24 1 -0.000027846 -0.000015865 0.000007716 25 6 0.000023668 -0.000207340 -0.000133656 26 1 -0.000082605 0.000068352 0.000019442 27 1 -0.000014577 0.000018797 0.000097998 28 6 0.000012249 -0.000163149 -0.000155665 29 1 -0.000041315 0.000022218 0.000012656 30 1 0.000007549 0.000005065 0.000108810 31 6 0.000018058 0.000231954 0.000018315 32 1 0.000001038 -0.000063836 -0.000002476 33 6 -0.000162463 0.000160621 -0.000106053 34 6 0.000052109 -0.000062853 -0.000010057 35 1 -0.000027236 -0.000019940 0.000043649 36 1 0.000031109 0.000028556 0.000025379 37 1 0.000034126 0.000010673 -0.000062758 38 6 0.000083466 -0.000124276 0.000086600 39 1 0.000015850 0.000021731 0.000010769 40 7 0.000794438 0.000275964 -0.000031973 41 1 -0.000455110 -0.000208255 -0.000726945 42 1 -0.000049001 -0.000616756 0.000625749 43 1 -0.000242023 0.000592819 0.000201128 44 1 -0.000174390 0.000047972 0.000209586 45 1 -0.000007196 -0.000028922 -0.000033203 46 6 -0.000023166 0.000048621 0.000015680 47 1 -0.000029256 0.000031730 -0.000001845 48 1 -0.000001952 -0.000037474 -0.000043817 49 6 0.000026135 0.000004743 0.000100829 50 6 -0.000026189 -0.000084166 -0.000066266 51 1 -0.000044891 -0.000028102 0.000010794 52 1 0.000056025 -0.000029796 -0.000013143 53 1 0.000029804 0.000074549 -0.000018025 54 6 0.000018687 0.000044937 0.000071153 55 1 -0.000015248 -0.000004098 -0.000116081 56 6 -0.000021377 0.000067702 -0.000010771 57 1 0.000002056 -0.000015225 0.000019330 58 1 0.000060998 -0.000057343 0.000045830 59 17 -0.000211950 -0.000000955 0.000096889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794438 RMS 0.000160794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 20 Point Number: 243 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13889 NET REACTION COORDINATE UP TO THIS POINT = 33.93119 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.206062 0.155888 0.066826 2 6 0 -2.647415 0.208872 -0.553029 3 6 0 -2.186655 -1.138777 -0.306056 4 6 0 -2.772254 -2.215010 -1.103270 5 6 0 -4.248025 -2.323203 -0.556140 6 6 0 -4.940560 -0.980590 -0.649118 7 1 0 -2.854160 0.330456 -1.621828 8 1 0 -2.831961 -1.950576 -2.161693 9 1 0 -2.256406 -3.168036 -0.976279 10 1 0 -4.746485 -3.080749 -1.165735 11 1 0 -4.229621 -2.702244 0.469415 12 1 0 -5.077005 -0.711350 -1.703810 13 6 0 -4.859016 1.491354 -0.295978 14 1 0 -4.778880 1.712494 -1.363017 15 1 0 -5.922010 1.416557 -0.047471 16 1 0 -4.450510 2.327473 0.270893 17 6 0 -4.206138 -0.016300 1.584198 18 1 0 -3.642559 0.776563 2.081330 19 1 0 -5.239132 0.046000 1.936400 20 1 0 -3.809062 -0.977306 1.919322 21 6 0 -1.302172 -1.497911 0.809677 22 1 0 -0.301347 -1.625284 0.362271 23 1 0 -1.215831 -0.736247 1.581462 24 1 0 -1.557590 -2.473313 1.232498 25 6 0 -1.799281 1.368820 -0.039688 26 1 0 -2.385483 2.284223 -0.130736 27 1 0 -1.567199 1.261398 1.023479 28 6 0 -0.494721 1.533046 -0.839891 29 1 0 0.112403 0.627040 -0.753241 30 1 0 -0.748871 1.633533 -1.903384 31 6 0 1.436839 2.676984 0.296326 32 1 0 1.926266 3.622529 0.528518 33 6 0 0.300806 2.744731 -0.415249 34 6 0 -0.251204 4.070568 -0.865318 35 1 0 -1.268887 4.245014 -0.495691 36 1 0 0.368494 4.898985 -0.516632 37 1 0 -0.298557 4.122964 -1.959777 38 6 0 2.168514 1.468140 0.795196 39 1 0 1.601880 0.546779 0.624718 40 7 0 -8.113710 -0.973894 0.722086 41 1 0 -8.689416 -1.258899 -0.065464 42 1 0 -8.253435 -1.671763 1.446569 43 1 0 -8.519809 -0.111735 1.073717 44 1 0 -5.947371 -1.048974 -0.207484 45 1 0 2.291710 1.558407 1.881231 46 6 0 3.555615 1.329302 0.136920 47 1 0 3.425529 1.255401 -0.947124 48 1 0 4.119939 2.253070 0.321184 49 6 0 4.362057 0.155932 0.636637 50 6 0 4.798563 0.226212 2.072307 51 1 0 3.946740 0.144367 2.756505 52 1 0 5.513865 -0.549863 2.342595 53 1 0 5.271142 1.193671 2.272880 54 6 0 4.664986 -0.844995 -0.206623 55 1 0 4.333632 -0.764546 -1.240532 56 6 0 5.459510 -2.063886 0.098820 57 1 0 4.965146 -2.964152 -0.269110 58 1 0 5.669897 -2.190678 1.158646 59 17 0 7.064267 -2.027191 -0.741382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3877551 0.0780273 0.0693901 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.7600458476 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000119 0.000014 -0.000024 Rot= 1.000000 0.000001 -0.000004 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96701839 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12779250D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73963474D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010278 0.000211691 -0.000012213 2 6 -0.000247816 -0.000249895 -0.000011976 3 6 -0.000139114 0.000038810 -0.000206621 4 6 -0.000072789 0.000185502 0.000053340 5 6 0.000099478 0.000108305 -0.000099734 6 6 -0.000449038 0.000157876 0.000145637 7 1 0.000002078 0.000026245 -0.000019818 8 1 -0.000014087 -0.000064994 -0.000038747 9 1 0.000078201 -0.000056045 0.000015509 10 1 0.000007119 0.000006588 -0.000011610 11 1 0.000042189 -0.000018689 0.000051689 12 1 0.000011136 -0.000030163 0.000117471 13 6 -0.000093444 -0.000920893 -0.000136290 14 1 -0.000003212 0.000043312 -0.000164198 15 1 0.000124596 -0.000019748 -0.000043223 16 1 0.000178708 0.000484717 0.000391455 17 6 -0.000036145 -0.000010991 -0.000106045 18 1 0.000035223 -0.000020992 -0.000039201 19 1 0.000029134 0.000041527 0.000007192 20 1 -0.000092150 -0.000069607 -0.000001093 21 6 0.000512254 -0.000267230 -0.000266505 22 1 -0.000286171 -0.000012017 0.000152302 23 1 -0.000031702 0.000172808 0.000192879 24 1 0.000050465 -0.000006071 0.000025688 25 6 -0.000030219 0.000125770 0.000117279 26 1 0.000086209 -0.000014246 -0.000017595 27 1 0.000028430 -0.000018793 -0.000058860 28 6 0.000067193 0.000342793 0.000110523 29 1 0.000075892 -0.000048770 0.000002479 30 1 0.000001317 -0.000013312 -0.000135168 31 6 -0.000086804 -0.000265102 -0.000002577 32 1 0.000035995 0.000094627 0.000003894 33 6 0.000180535 -0.000204701 0.000104514 34 6 -0.000192435 0.000346552 -0.000088817 35 1 0.000491152 -0.000042906 -0.000167291 36 1 -0.000250064 -0.000266566 -0.000197949 37 1 -0.000042322 0.000027367 0.000378407 38 6 -0.000197748 0.000175428 -0.000104994 39 1 -0.000016580 -0.000026862 -0.000013277 40 7 -0.000955023 0.000026759 -0.000055952 41 1 0.000671407 0.000335284 0.000998114 42 1 0.000030383 0.000504372 -0.000563219 43 1 0.000313460 -0.000820574 -0.000304824 44 1 0.000238964 -0.000033118 -0.000140129 45 1 0.000042296 0.000040372 0.000070853 46 6 0.000049918 -0.000046450 -0.000021303 47 1 0.000054600 -0.000047406 0.000117975 48 1 -0.000030225 0.000019854 0.000008580 49 6 -0.000096145 0.000061191 -0.000140421 50 6 -0.000054506 0.000213132 0.000106062 51 1 0.000092482 0.000003181 -0.000011970 52 1 0.000012105 0.000024078 0.000010364 53 1 -0.000066821 -0.000107207 0.000032701 54 6 -0.000101855 -0.000047674 -0.000131683 55 1 0.000075120 -0.000021274 0.000164671 56 6 -0.000127754 -0.000136494 0.000031606 57 1 0.000046141 0.000058883 0.000030200 58 1 -0.000065386 0.000055367 -0.000083758 59 17 0.000025656 -0.000023599 -0.000044319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998114 RMS 0.000212952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 20 Point Number: 244 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14087 NET REACTION COORDINATE UP TO THIS POINT = 34.07206 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.204241 0.154793 0.067134 2 6 0 -2.646513 0.208001 -0.553666 3 6 0 -2.185349 -1.139601 -0.307793 4 6 0 -2.771430 -2.215058 -1.105316 5 6 0 -4.247127 -2.322939 -0.558686 6 6 0 -4.940125 -0.980378 -0.649021 7 1 0 -2.853877 0.329934 -1.622280 8 1 0 -2.830610 -1.951286 -2.164000 9 1 0 -2.255569 -3.168204 -0.978205 10 1 0 -4.745598 -3.079803 -1.169220 11 1 0 -4.228273 -2.703742 0.466264 12 1 0 -5.078251 -0.710105 -1.703011 13 6 0 -4.855979 1.490241 -0.294170 14 1 0 -4.768163 1.717325 -1.359671 15 1 0 -5.920413 1.412365 -0.054218 16 1 0 -4.453614 2.325311 0.280957 17 6 0 -4.204326 -0.019346 1.583980 18 1 0 -3.630534 0.766063 2.081113 19 1 0 -5.235750 0.055175 1.937943 20 1 0 -3.818609 -0.985452 1.917278 21 6 0 -1.299007 -1.499528 0.806925 22 1 0 -0.298933 -1.625425 0.359549 23 1 0 -1.214130 -0.738156 1.580225 24 1 0 -1.552897 -2.475609 1.229019 25 6 0 -1.798147 1.368770 -0.040772 26 1 0 -2.384506 2.283968 -0.131890 27 1 0 -1.565219 1.261314 1.022090 28 6 0 -0.493582 1.533991 -0.841224 29 1 0 0.114175 0.628199 -0.754291 30 1 0 -0.747506 1.633826 -1.905128 31 6 0 1.436981 2.678012 0.295820 32 1 0 1.926753 3.623817 0.526947 33 6 0 0.301924 2.745332 -0.417046 34 6 0 -0.249763 4.071061 -0.868409 35 1 0 -1.262153 4.251111 -0.489033 36 1 0 0.376106 4.898544 -0.530319 37 1 0 -0.308603 4.118609 -1.961899 38 6 0 2.167141 1.469775 0.796192 39 1 0 1.600498 0.548272 0.626054 40 7 0 -8.110873 -0.972436 0.727193 41 1 0 -8.685023 -1.251658 -0.061494 42 1 0 -8.249182 -1.675622 1.445807 43 1 0 -8.517352 -0.114547 1.085448 44 1 0 -5.945665 -1.049606 -0.206167 45 1 0 2.290235 1.560834 1.882352 46 6 0 3.554740 1.330531 0.138764 47 1 0 3.425721 1.257039 -0.945424 48 1 0 4.118985 2.254191 0.323958 49 6 0 4.359865 0.156625 0.638276 50 6 0 4.797155 0.227343 2.074018 51 1 0 3.944908 0.151553 2.758543 52 1 0 5.507981 -0.552317 2.346072 53 1 0 5.275271 1.192337 2.272707 54 6 0 4.661599 -0.844545 -0.205046 55 1 0 4.330507 -0.763349 -1.238661 56 6 0 5.455361 -2.064083 0.099427 57 1 0 4.960671 -2.963736 -0.269156 58 1 0 5.665260 -2.191452 1.159192 59 17 0 7.060234 -2.027670 -0.741052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3874966 0.0780937 0.0694426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.9928830811 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000183 -0.000011 0.000012 Rot= 1.000000 0.000017 -0.000005 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703425 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12460672D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73940449D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042110 0.000012197 0.000016090 2 6 0.000058501 -0.000033849 0.000042389 3 6 0.000174421 0.000035996 -0.000028956 4 6 0.000035656 -0.000010064 -0.000065235 5 6 0.000013718 -0.000144679 -0.000004258 6 6 0.000022698 -0.000022638 -0.000091487 7 1 -0.000021231 0.000010663 -0.000028715 8 1 -0.000005672 0.000035814 0.000012452 9 1 -0.000015950 -0.000023285 0.000002787 10 1 -0.000008783 0.000040408 0.000015454 11 1 -0.000004148 -0.000008045 0.000022355 12 1 0.000005626 0.000030385 -0.000022016 13 6 0.000074266 0.000157624 0.000036710 14 1 -0.000036171 0.000004262 0.000042623 15 1 -0.000091541 0.000004437 0.000000403 16 1 -0.000021207 -0.000124456 -0.000072620 17 6 0.000068125 0.000109049 -0.000002834 18 1 0.000026528 0.000022855 0.000026735 19 1 -0.000063515 0.000003203 0.000009061 20 1 0.000015588 -0.000139696 0.000005778 21 6 -0.000184640 0.000217007 0.000165505 22 1 0.000160458 0.000029209 -0.000070812 23 1 0.000009304 -0.000172763 -0.000167515 24 1 -0.000032408 -0.000015563 0.000011218 25 6 0.000000727 -0.000027292 -0.000060178 26 1 -0.000006095 0.000015218 0.000016255 27 1 0.000009156 -0.000006990 0.000018273 28 6 0.000009124 -0.000136173 -0.000063834 29 1 -0.000022456 0.000007350 -0.000022273 30 1 0.000012182 -0.000007302 0.000061071 31 6 -0.000118930 0.000057412 -0.000063036 32 1 0.000000127 -0.000007623 0.000001390 33 6 -0.000034258 0.000130723 -0.000016825 34 6 0.000010823 0.000037382 0.000094202 35 1 0.000044620 -0.000011838 -0.000018129 36 1 -0.000038610 -0.000014016 -0.000060581 37 1 -0.000000237 0.000009960 -0.000008586 38 6 0.000083010 -0.000072238 0.000069486 39 1 0.000006959 0.000026475 0.000004679 40 7 0.000180080 -0.000046442 0.000296392 41 1 -0.000098762 -0.000040287 -0.000073758 42 1 -0.000003433 0.000080646 -0.000157582 43 1 -0.000028004 0.000046302 -0.000000893 44 1 -0.000068296 -0.000017895 0.000045103 45 1 -0.000007976 0.000016223 -0.000036489 46 6 -0.000042189 0.000028673 -0.000059383 47 1 0.000000557 -0.000013532 0.000112482 48 1 -0.000005469 -0.000018836 -0.000000217 49 6 0.000096672 0.000067786 0.000164520 50 6 -0.000152606 -0.000008767 0.000031014 51 1 0.000139800 0.000024153 -0.000066511 52 1 -0.000003013 0.000045764 -0.000031798 53 1 -0.000054234 -0.000029795 0.000013177 54 6 -0.000002853 -0.000079078 -0.000044551 55 1 -0.000020562 -0.000004311 -0.000030650 56 6 -0.000079541 -0.000058426 0.000038906 57 1 0.000004502 -0.000008495 0.000003288 58 1 0.000015539 0.000019271 -0.000036087 59 17 -0.000048086 -0.000022075 0.000026011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296392 RMS 0.000068291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 20 Point Number: 245 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13231 NET REACTION COORDINATE UP TO THIS POINT = 34.20437 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.203318 0.153911 0.066841 2 6 0 -2.646390 0.208732 -0.556351 3 6 0 -2.184069 -1.138483 -0.310707 4 6 0 -2.769827 -2.214002 -1.108589 5 6 0 -4.245129 -2.324648 -0.559775 6 6 0 -4.939711 -0.982267 -0.648456 7 1 0 -2.854577 0.331024 -1.624631 8 1 0 -2.830901 -1.947854 -2.166529 9 1 0 -2.253031 -3.167024 -0.983161 10 1 0 -4.743890 -3.081066 -1.170152 11 1 0 -4.224579 -2.706575 0.464932 12 1 0 -5.079461 -0.711745 -1.702295 13 6 0 -4.857744 1.489524 -0.294261 14 1 0 -4.767616 1.719112 -1.358876 15 1 0 -5.923051 1.408076 -0.058469 16 1 0 -4.459192 2.323065 0.283490 17 6 0 -4.201725 -0.019535 1.584099 18 1 0 -3.617615 0.758707 2.080571 19 1 0 -5.231879 0.067213 1.940208 20 1 0 -3.826892 -0.990870 1.915774 21 6 0 -1.298992 -1.497140 0.804438 22 1 0 -0.297323 -1.618577 0.356764 23 1 0 -1.215983 -0.737432 1.578282 24 1 0 -1.550270 -2.474776 1.224503 25 6 0 -1.798725 1.369162 -0.043301 26 1 0 -2.385120 2.284383 -0.134604 27 1 0 -1.566576 1.262221 1.020010 28 6 0 -0.493734 1.532987 -0.842407 29 1 0 0.113831 0.627355 -0.754683 30 1 0 -0.746498 1.632234 -1.906328 31 6 0 1.436295 2.679176 0.294153 32 1 0 1.926169 3.625082 0.524240 33 6 0 0.300879 2.745805 -0.418316 34 6 0 -0.253631 4.071507 -0.866228 35 1 0 -1.254364 4.260509 -0.460571 36 1 0 0.385876 4.897931 -0.551701 37 1 0 -0.341647 4.111398 -1.958251 38 6 0 2.166970 1.471029 0.796832 39 1 0 1.599851 0.549689 0.628238 40 7 0 -8.108195 -0.969822 0.732495 41 1 0 -8.689319 -1.244316 -0.054553 42 1 0 -8.243908 -1.675854 1.448422 43 1 0 -8.512084 -0.112325 1.097396 44 1 0 -5.944712 -1.053628 -0.203928 45 1 0 2.289359 1.564559 1.882746 46 6 0 3.554531 1.330465 0.139808 47 1 0 3.425172 1.256218 -0.944093 48 1 0 4.119655 2.253658 0.324044 49 6 0 4.359738 0.156126 0.639718 50 6 0 4.797048 0.226315 2.074794 51 1 0 3.944853 0.155512 2.759361 52 1 0 5.504737 -0.556026 2.347106 53 1 0 5.279274 1.189692 2.272457 54 6 0 4.660841 -0.845602 -0.203601 55 1 0 4.328714 -0.764434 -1.237139 56 6 0 5.454772 -2.065397 0.100643 57 1 0 4.960277 -2.965310 -0.267857 58 1 0 5.665372 -2.192578 1.160343 59 17 0 7.059653 -2.028476 -0.740117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3873805 0.0781118 0.0694578 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1935.9935522674 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000020 0.000038 0.000058 Rot= 1.000000 0.000014 -0.000017 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702576 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12891429D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74049610D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413346 0.000237540 -0.000144083 2 6 -0.000148144 -0.000208049 0.000173412 3 6 -0.000372222 0.000071841 -0.000139916 4 6 -0.000074393 -0.000054070 0.000094000 5 6 0.000203799 0.000281485 0.000050634 6 6 0.000104055 -0.000115462 0.000124626 7 1 -0.000064868 0.000014536 -0.000077214 8 1 -0.000012327 -0.000115614 -0.000028683 9 1 -0.000006773 0.000086280 -0.000056031 10 1 -0.000019812 -0.000090219 -0.000115098 11 1 0.000033519 0.000070193 -0.000098959 12 1 -0.000026901 0.000001404 0.000076337 13 6 -0.000043832 -0.000882729 -0.000181714 14 1 0.000052681 -0.000012740 -0.000056826 15 1 0.000079974 0.000005672 0.000076764 16 1 0.000249772 0.000509254 0.000331158 17 6 -0.000124044 -0.000147339 -0.000118303 18 1 -0.000038329 0.000044345 -0.000038184 19 1 0.000212501 -0.000083183 -0.000056886 20 1 -0.000016437 0.000088887 -0.000000290 21 6 0.000630268 -0.000501118 -0.000351544 22 1 -0.000373753 -0.000010942 0.000227399 23 1 -0.000035480 0.000295867 0.000262109 24 1 0.000056111 0.000010286 0.000014117 25 6 -0.000043785 0.000078459 0.000229978 26 1 0.000036387 0.000031475 -0.000073515 27 1 -0.000010470 -0.000024623 -0.000113312 28 6 0.000141810 0.000507398 0.000101854 29 1 0.000078410 -0.000009685 0.000071442 30 1 -0.000020912 0.000016946 -0.000122414 31 6 0.000128659 -0.000316504 0.000001333 32 1 0.000006316 0.000049452 0.000028896 33 6 0.000156215 -0.000242307 -0.000037016 34 6 -0.000175606 0.000020030 -0.000075565 35 1 0.000095873 0.000029751 -0.000129013 36 1 -0.000061932 -0.000101970 0.000039689 37 1 0.000034252 -0.000005268 0.000146734 38 6 -0.000163320 0.000374396 -0.000153121 39 1 -0.000005990 -0.000060266 -0.000003637 40 7 -0.000847560 0.000555996 -0.000531755 41 1 0.000620527 0.000233788 0.000816923 42 1 -0.000058866 -0.000115244 0.000044774 43 1 0.000335348 -0.000644554 -0.000257881 44 1 0.000109454 0.000158733 -0.000045340 45 1 0.000019375 -0.000009279 0.000030586 46 6 0.000083826 -0.000196857 0.000045168 47 1 0.000023777 -0.000025190 -0.000015134 48 1 -0.000012099 0.000052851 0.000028181 49 6 -0.000163867 -0.000085493 -0.000313036 50 6 0.000164221 0.000268051 0.000137955 51 1 -0.000026795 -0.000057275 0.000063741 52 1 -0.000009009 0.000046322 0.000055588 53 1 -0.000061453 -0.000123912 0.000005420 54 6 -0.000116840 0.000044735 -0.000043548 55 1 0.000076695 -0.000039454 0.000110487 56 6 -0.000088919 0.000050005 0.000010480 57 1 0.000020637 0.000069682 0.000027945 58 1 -0.000030975 0.000004091 -0.000073861 59 17 -0.000085399 -0.000030409 0.000024148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882729 RMS 0.000207868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 20 Point Number: 246 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14704 NET REACTION COORDINATE UP TO THIS POINT = 34.35142 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.203340 0.152535 0.066246 2 6 0 -2.645987 0.207711 -0.555776 3 6 0 -2.183216 -1.139888 -0.312621 4 6 0 -2.769349 -2.214698 -1.110954 5 6 0 -4.244240 -2.324766 -0.562335 6 6 0 -4.939073 -0.982814 -0.649716 7 1 0 -2.854823 0.330899 -1.624068 8 1 0 -2.830410 -1.949287 -2.169070 9 1 0 -2.252546 -3.167637 -0.986118 10 1 0 -4.742665 -3.081053 -1.173653 11 1 0 -4.223649 -2.707268 0.461912 12 1 0 -5.080237 -0.711268 -1.702988 13 6 0 -4.857119 1.487131 -0.292923 14 1 0 -4.771953 1.715236 -1.358394 15 1 0 -5.921086 1.407317 -0.051329 16 1 0 -4.455055 2.322421 0.282217 17 6 0 -4.200769 -0.023485 1.582768 18 1 0 -3.623675 0.759612 2.080067 19 1 0 -5.231248 0.052936 1.939055 20 1 0 -3.817163 -0.991643 1.913413 21 6 0 -1.295071 -1.500681 0.800520 22 1 0 -0.295029 -1.623108 0.352014 23 1 0 -1.211291 -0.740750 1.575202 24 1 0 -1.546418 -2.478217 1.220888 25 6 0 -1.798054 1.368641 -0.042208 26 1 0 -2.384950 2.283725 -0.132151 27 1 0 -1.564375 1.260204 1.020355 28 6 0 -0.493824 1.535561 -0.843113 29 1 0 0.114754 0.630184 -0.757339 30 1 0 -0.748483 1.636083 -1.906724 31 6 0 1.436950 2.679974 0.292526 32 1 0 1.926690 3.625982 0.523040 33 6 0 0.301159 2.747184 -0.419031 34 6 0 -0.253043 4.072849 -0.867120 35 1 0 -1.257818 4.258113 -0.471506 36 1 0 0.380904 4.899494 -0.543432 37 1 0 -0.330322 4.116477 -1.959384 38 6 0 2.166764 1.472219 0.794691 39 1 0 1.600181 0.550651 0.624620 40 7 0 -8.105961 -0.964841 0.739073 41 1 0 -8.684989 -1.236969 -0.047964 42 1 0 -8.243464 -1.671945 1.453725 43 1 0 -8.506959 -0.107569 1.104315 44 1 0 -5.943179 -1.053164 -0.203411 45 1 0 2.287950 1.564676 1.880953 46 6 0 3.555489 1.331748 0.140137 47 1 0 3.428498 1.258248 -0.944096 48 1 0 4.120194 2.254899 0.326695 49 6 0 4.358889 0.157026 0.640804 50 6 0 4.796256 0.228567 2.076499 51 1 0 3.943464 0.162130 2.760995 52 1 0 5.500542 -0.556227 2.351112 53 1 0 5.282263 1.190114 2.272715 54 6 0 4.658827 -0.845207 -0.202148 55 1 0 4.328113 -0.763681 -1.235803 56 6 0 5.451386 -2.065562 0.101957 57 1 0 4.956133 -2.964660 -0.266961 58 1 0 5.661501 -2.193533 1.161462 59 17 0 7.056425 -2.029349 -0.738912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3871302 0.0781561 0.0694884 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.1044823139 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000154 0.000022 -0.000013 Rot= 1.000000 0.000006 -0.000006 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703851 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12731889D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73940763D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231367 -0.000120159 0.000066548 2 6 0.000026347 -0.000018193 -0.000100199 3 6 0.000171009 0.000018187 0.000047224 4 6 -0.000002961 0.000034358 -0.000043575 5 6 -0.000034171 -0.000104731 -0.000091736 6 6 -0.000000957 -0.000045904 0.000038176 7 1 0.000022887 0.000018246 0.000019768 8 1 -0.000004864 0.000034787 -0.000021265 9 1 -0.000012164 -0.000010127 0.000008518 10 1 -0.000013552 0.000030630 0.000046531 11 1 -0.000000258 -0.000012841 0.000029976 12 1 -0.000010390 -0.000012602 0.000002968 13 6 -0.000011170 0.000312522 0.000059744 14 1 0.000025306 0.000004101 0.000023331 15 1 -0.000071249 0.000024939 0.000026208 16 1 -0.000035481 -0.000150788 -0.000098715 17 6 0.000108431 -0.000007850 0.000122103 18 1 -0.000050915 -0.000057965 -0.000015248 19 1 -0.000066239 0.000023933 0.000008949 20 1 0.000011618 0.000041288 -0.000008185 21 6 -0.000209144 0.000189504 0.000082542 22 1 0.000135298 0.000020589 -0.000058499 23 1 0.000028856 -0.000119285 -0.000095891 24 1 -0.000030991 0.000024377 -0.000025712 25 6 0.000024114 -0.000009877 -0.000114174 26 1 -0.000000504 -0.000043314 0.000018314 27 1 0.000003636 -0.000003524 0.000048190 28 6 -0.000089224 -0.000192594 -0.000048432 29 1 -0.000039379 0.000022657 -0.000008759 30 1 0.000012865 -0.000023762 0.000029607 31 6 0.000024987 0.000149106 0.000020516 32 1 0.000006223 -0.000022640 -0.000000038 33 6 -0.000064506 0.000049746 -0.000004015 34 6 0.000106940 -0.000063235 -0.000038008 35 1 -0.000232747 0.000009529 0.000084960 36 1 0.000104407 0.000126682 0.000080587 37 1 0.000025882 -0.000014325 -0.000156611 38 6 0.000024777 -0.000114350 0.000063033 39 1 0.000013839 0.000022748 0.000019924 40 7 0.000461598 -0.000039290 0.000370347 41 1 -0.000289468 -0.000116046 -0.000408982 42 1 -0.000013045 0.000020028 0.000002805 43 1 -0.000099288 0.000172551 0.000101252 44 1 -0.000015352 -0.000045781 -0.000104614 45 1 -0.000020469 -0.000015806 -0.000024798 46 6 0.000026360 0.000085967 0.000017870 47 1 -0.000002874 0.000014106 -0.000010356 48 1 -0.000021455 -0.000033052 -0.000042061 49 6 0.000020356 0.000027979 0.000105251 50 6 -0.000006193 -0.000122284 -0.000050604 51 1 0.000029178 -0.000015878 -0.000021207 52 1 -0.000034931 0.000085524 -0.000027784 53 1 -0.000038075 -0.000007457 -0.000040725 54 6 0.000017608 0.000035237 0.000101150 55 1 -0.000062551 0.000009719 -0.000053896 56 6 0.000019096 0.000028195 -0.000035659 57 1 -0.000003282 -0.000051707 -0.000032708 58 1 0.000035032 0.000020047 0.000060941 59 17 -0.000130169 -0.000061914 0.000075120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461598 RMS 0.000092600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 20 Point Number: 247 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13116 NET REACTION COORDINATE UP TO THIS POINT = 34.48258 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.200963 0.151572 0.067378 2 6 0 -2.645187 0.208137 -0.557949 3 6 0 -2.182393 -1.139440 -0.314858 4 6 0 -2.769289 -2.214100 -1.112934 5 6 0 -4.243630 -2.325848 -0.562242 6 6 0 -4.938392 -0.983420 -0.649020 7 1 0 -2.854476 0.332209 -1.625691 8 1 0 -2.831617 -1.947635 -2.170858 9 1 0 -2.251742 -3.167016 -0.989003 10 1 0 -4.743394 -3.082183 -1.171793 11 1 0 -4.221180 -2.708097 0.462509 12 1 0 -5.077117 -0.711886 -1.702567 13 6 0 -4.856509 1.487559 -0.290966 14 1 0 -4.776694 1.712738 -1.357425 15 1 0 -5.919196 1.410040 -0.042425 16 1 0 -4.449324 2.322475 0.279247 17 6 0 -4.198605 -0.024064 1.584437 18 1 0 -3.632771 0.766528 2.082204 19 1 0 -5.231233 0.039177 1.938561 20 1 0 -3.802402 -0.986556 1.916263 21 6 0 -1.294979 -1.500049 0.797803 22 1 0 -0.295346 -1.626562 0.347195 23 1 0 -1.206512 -0.740385 1.570926 24 1 0 -1.549071 -2.476547 1.219057 25 6 0 -1.797387 1.367751 -0.043478 26 1 0 -2.384527 2.282498 -0.131226 27 1 0 -1.563372 1.258164 1.019092 28 6 0 -0.494190 1.534825 -0.844700 29 1 0 0.114418 0.629603 -0.760223 30 1 0 -0.749057 1.636158 -1.908088 31 6 0 1.434783 2.680453 0.294736 32 1 0 1.923718 3.626295 0.527317 33 6 0 0.299816 2.747529 -0.418572 34 6 0 -0.252536 4.073311 -0.869632 35 1 0 -1.272141 4.245830 -0.503890 36 1 0 0.364665 4.902487 -0.518186 37 1 0 -0.295824 4.126181 -1.964223 38 6 0 2.165507 1.471561 0.795155 39 1 0 1.599576 0.550267 0.622556 40 7 0 -8.103456 -0.963562 0.741510 41 1 0 -8.686472 -1.233089 -0.046304 42 1 0 -8.242292 -1.670670 1.455712 43 1 0 -8.502684 -0.104911 1.109389 44 1 0 -5.943417 -1.054938 -0.206271 45 1 0 2.285598 1.561492 1.881640 46 6 0 3.554588 1.333192 0.140736 47 1 0 3.427955 1.261086 -0.943699 48 1 0 4.119018 2.256135 0.328004 49 6 0 4.358140 0.157941 0.640933 50 6 0 4.795534 0.228187 2.076003 51 1 0 3.942771 0.162442 2.760615 52 1 0 5.499292 -0.557113 2.349947 53 1 0 5.282371 1.189556 2.272085 54 6 0 4.657765 -0.844453 -0.201984 55 1 0 4.325390 -0.762632 -1.235432 56 6 0 5.450137 -2.065468 0.102181 57 1 0 4.954567 -2.964536 -0.267201 58 1 0 5.659718 -2.193182 1.162168 59 17 0 7.055342 -2.030307 -0.737812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3870274 0.0781880 0.0695144 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.1844741580 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000045 0.000014 -0.000060 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96702834 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12811308D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73995725D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775963 0.000343034 -0.000191081 2 6 -0.000164480 -0.000250377 0.000376976 3 6 -0.000266911 0.000178114 -0.000233320 4 6 -0.000044973 -0.000245517 -0.000039822 5 6 0.000182006 0.000263984 0.000310449 6 6 0.000603084 -0.000147410 -0.000133761 7 1 -0.000107975 0.000018053 -0.000148395 8 1 -0.000023041 -0.000063099 0.000065043 9 1 -0.000052548 0.000110813 -0.000057137 10 1 0.000002364 -0.000111673 -0.000170449 11 1 -0.000000736 0.000110592 -0.000184511 12 1 -0.000038764 0.000050376 -0.000046605 13 6 0.000121830 -0.000797285 -0.000054514 14 1 -0.000026661 0.000007412 -0.000001790 15 1 0.000065382 -0.000048653 -0.000044028 16 1 0.000128708 0.000345019 0.000250686 17 6 -0.000067436 -0.000059900 -0.000205759 18 1 0.000084538 0.000073969 0.000044375 19 1 0.000250427 0.000004037 -0.000096574 20 1 -0.000096507 -0.000082670 0.000039291 21 6 0.000577477 -0.000567306 -0.000366628 22 1 -0.000340853 -0.000000073 0.000187489 23 1 -0.000043631 0.000326909 0.000291049 24 1 0.000078943 0.000024641 0.000041974 25 6 0.000055256 -0.000055579 0.000228756 26 1 -0.000007053 0.000170554 -0.000068158 27 1 -0.000010755 -0.000030083 -0.000075604 28 6 0.000208606 0.000562440 -0.000016220 29 1 0.000091823 -0.000028740 0.000059601 30 1 -0.000003261 0.000048424 -0.000035274 31 6 -0.000054245 -0.000252240 0.000015582 32 1 -0.000013189 0.000015042 0.000028414 33 6 0.000071044 -0.000185370 -0.000045546 34 6 -0.000223347 0.000152547 -0.000059158 35 1 0.000613764 -0.000058702 -0.000181057 36 1 -0.000268445 -0.000309854 -0.000186794 37 1 -0.000048559 0.000040173 0.000369086 38 6 -0.000136183 0.000325138 -0.000124869 39 1 -0.000034301 -0.000060643 -0.000010115 40 7 -0.001017532 0.000677707 -0.000674318 41 1 0.000758147 0.000329403 0.001091248 42 1 -0.000061118 -0.000184255 0.000036888 43 1 0.000361051 -0.000790595 -0.000385382 44 1 -0.000149249 0.000165439 0.000265426 45 1 0.000032486 0.000024864 0.000019382 46 6 0.000004566 -0.000163643 0.000060259 47 1 0.000000256 -0.000056716 0.000035949 48 1 0.000001481 0.000067139 0.000052548 49 6 -0.000073720 -0.000062825 -0.000236459 50 6 0.000083953 0.000234472 0.000194559 51 1 0.000055097 -0.000024468 -0.000004430 52 1 0.000006613 0.000041046 0.000028148 53 1 -0.000070137 -0.000119382 0.000026777 54 6 -0.000087891 -0.000032176 -0.000141654 55 1 0.000121879 -0.000081516 0.000111368 56 6 -0.000213643 0.000082119 0.000046888 57 1 0.000050342 0.000108533 0.000081478 58 1 -0.000020237 -0.000009271 -0.000177854 59 17 -0.000067783 -0.000021972 0.000037575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091248 RMS 0.000249154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 20 Point Number: 248 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14661 NET REACTION COORDINATE UP TO THIS POINT = 34.62919 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.200478 0.150613 0.067344 2 6 0 -2.643952 0.206972 -0.557100 3 6 0 -2.180840 -1.140546 -0.315458 4 6 0 -2.767777 -2.215064 -1.114005 5 6 0 -4.241881 -2.326012 -0.564010 6 6 0 -4.936052 -0.983872 -0.649777 7 1 0 -2.854370 0.331343 -1.624892 8 1 0 -2.830017 -1.948435 -2.171809 9 1 0 -2.250472 -3.167753 -0.990811 10 1 0 -4.741094 -3.081906 -1.175119 11 1 0 -4.220251 -2.708934 0.460013 12 1 0 -5.077640 -0.711340 -1.702766 13 6 0 -4.854588 1.485999 -0.289068 14 1 0 -4.769966 1.715393 -1.354311 15 1 0 -5.918437 1.406207 -0.046249 16 1 0 -4.451440 2.320203 0.286710 17 6 0 -4.196418 -0.027166 1.583675 18 1 0 -3.623109 0.758286 2.081214 19 1 0 -5.227252 0.044803 1.939684 20 1 0 -3.808298 -0.993253 1.914233 21 6 0 -1.291617 -1.501641 0.796517 22 1 0 -0.292491 -1.626800 0.346113 23 1 0 -1.204139 -0.741452 1.570293 24 1 0 -1.544237 -2.478193 1.217985 25 6 0 -1.795786 1.367514 -0.043486 26 1 0 -2.383265 2.282312 -0.131423 27 1 0 -1.560587 1.257863 1.018645 28 6 0 -0.492948 1.536101 -0.846052 29 1 0 0.116373 0.631162 -0.761754 30 1 0 -0.748760 1.637468 -1.909243 31 6 0 1.434528 2.681375 0.294717 32 1 0 1.923176 3.627340 0.527434 33 6 0 0.301027 2.748026 -0.420644 34 6 0 -0.250748 4.073356 -0.872917 35 1 0 -1.265076 4.251278 -0.498056 36 1 0 0.372207 4.901439 -0.531136 37 1 0 -0.304709 4.122109 -1.966559 38 6 0 2.163927 1.473153 0.796555 39 1 0 1.597955 0.551621 0.624378 40 7 0 -8.100528 -0.960277 0.744256 41 1 0 -8.680705 -1.225154 -0.044886 42 1 0 -8.239618 -1.672615 1.453683 43 1 0 -8.499680 -0.105139 1.116377 44 1 0 -5.940720 -1.053939 -0.204453 45 1 0 2.283806 1.563581 1.883046 46 6 0 3.553412 1.334423 0.142840 47 1 0 3.427160 1.262969 -0.941708 48 1 0 4.117747 2.257376 0.331107 49 6 0 4.356032 0.158690 0.642086 50 6 0 4.795126 0.228832 2.077057 51 1 0 3.942636 0.167725 2.762519 52 1 0 5.495372 -0.559399 2.351751 53 1 0 5.286642 1.187987 2.271547 54 6 0 4.654126 -0.843494 -0.201256 55 1 0 4.322314 -0.761355 -1.234672 56 6 0 5.445101 -2.064926 0.102286 57 1 0 4.948818 -2.963335 -0.267284 58 1 0 5.654887 -2.193741 1.161912 59 17 0 7.050406 -2.030714 -0.737678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868402 0.0782650 0.0695752 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.5143158953 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000208 0.000005 0.000008 Rot= 1.000000 0.000023 -0.000002 0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704530 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12083610D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74036343D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294751 -0.000096992 0.000037578 2 6 0.000031637 0.000052374 -0.000080326 3 6 0.000133444 -0.000004440 -0.000014128 4 6 0.000036112 0.000171205 -0.000043476 5 6 0.000034570 -0.000075034 -0.000042908 6 6 -0.000444530 0.000037223 -0.000041764 7 1 0.000001690 -0.000002465 0.000002804 8 1 0.000003991 0.000003048 0.000010867 9 1 0.000047752 -0.000107525 0.000031707 10 1 -0.000017118 0.000038437 0.000018941 11 1 0.000005024 -0.000037354 0.000061775 12 1 0.000077523 0.000018508 -0.000009356 13 6 -0.000058048 0.000151526 0.000014478 14 1 -0.000044593 0.000022601 0.000028479 15 1 0.000031652 0.000015868 -0.000022961 16 1 -0.000028126 -0.000113897 -0.000060112 17 6 0.000011948 0.000128953 0.000008792 18 1 0.000047765 0.000032048 0.000036873 19 1 -0.000105767 -0.000007583 0.000061002 20 1 0.000017674 -0.000136296 -0.000027641 21 6 0.000056375 0.000099370 -0.000081039 22 1 0.000001985 0.000002350 -0.000011784 23 1 -0.000044533 -0.000044203 -0.000034588 24 1 -0.000029520 -0.000091491 0.000042968 25 6 -0.000002284 -0.000032752 -0.000054866 26 1 -0.000009674 0.000016746 0.000027875 27 1 0.000006446 0.000015522 0.000020088 28 6 -0.000005914 -0.000112162 -0.000021594 29 1 -0.000003857 -0.000014395 -0.000019263 30 1 -0.000004918 -0.000000506 0.000008201 31 6 -0.000070616 -0.000006217 -0.000011401 32 1 0.000007630 0.000008028 -0.000009508 33 6 -0.000027747 0.000126757 -0.000003400 34 6 0.000050226 0.000017238 0.000062347 35 1 -0.000021149 -0.000006910 0.000012389 36 1 -0.000012701 0.000016587 -0.000043118 37 1 -0.000004071 -0.000000235 -0.000041435 38 6 0.000055267 -0.000041777 0.000016239 39 1 0.000016635 0.000024559 -0.000010249 40 7 0.000262153 -0.000270068 0.000249184 41 1 -0.000126334 -0.000030271 -0.000150664 42 1 0.000020946 0.000116848 -0.000133417 43 1 -0.000111241 0.000220726 0.000093735 44 1 0.000096075 -0.000073417 -0.000002148 45 1 0.000008368 0.000031664 0.000012262 46 6 -0.000082341 0.000046468 -0.000023762 47 1 -0.000004823 -0.000017055 0.000045674 48 1 -0.000008857 -0.000020846 0.000015279 49 6 0.000035696 0.000097981 0.000156112 50 6 -0.000039549 0.000024769 0.000073611 51 1 0.000071386 0.000006523 -0.000041065 52 1 0.000001563 0.000054486 -0.000016100 53 1 -0.000059869 -0.000030496 0.000007039 54 6 -0.000042808 -0.000090112 -0.000157051 55 1 0.000005843 -0.000010958 0.000024733 56 6 -0.000001676 -0.000122622 0.000050980 57 1 0.000015653 0.000017087 0.000008060 58 1 -0.000018434 0.000020304 -0.000045379 59 17 -0.000056679 -0.000037721 0.000014432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444530 RMS 0.000078455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 20 Point Number: 249 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12666 NET REACTION COORDINATE UP TO THIS POINT = 34.75585 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.198624 0.149658 0.067176 2 6 0 -2.643790 0.207424 -0.559264 3 6 0 -2.179787 -1.140219 -0.318234 4 6 0 -2.766942 -2.213870 -1.116999 5 6 0 -4.241056 -2.326450 -0.566023 6 6 0 -4.937830 -0.984377 -0.649135 7 1 0 -2.854571 0.331799 -1.626807 8 1 0 -2.829539 -1.947206 -2.174772 9 1 0 -2.249113 -3.167015 -0.993698 10 1 0 -4.740699 -3.081632 -1.177179 11 1 0 -4.217724 -2.711281 0.457790 12 1 0 -5.078390 -0.711024 -1.701681 13 6 0 -4.854562 1.485926 -0.288814 14 1 0 -4.763674 1.720470 -1.352445 15 1 0 -5.919609 1.401903 -0.053825 16 1 0 -4.457558 2.318003 0.293159 17 6 0 -4.195037 -0.027915 1.583970 18 1 0 -3.608419 0.748022 2.081367 19 1 0 -5.224428 0.059292 1.942693 20 1 0 -3.821056 -1.000991 1.911687 21 6 0 -1.290502 -1.502123 0.792744 22 1 0 -0.291004 -1.623030 0.342195 23 1 0 -1.206281 -0.744045 1.568868 24 1 0 -1.540405 -2.481224 1.211490 25 6 0 -1.796506 1.368046 -0.045172 26 1 0 -2.384151 2.282738 -0.133559 27 1 0 -1.562207 1.259258 1.017374 28 6 0 -0.492926 1.535624 -0.846230 29 1 0 0.116315 0.630777 -0.760749 30 1 0 -0.747695 1.635965 -1.909762 31 6 0 1.434523 2.682779 0.293378 32 1 0 1.923975 3.629019 0.523680 33 6 0 0.300747 2.748936 -0.421611 34 6 0 -0.252532 4.074123 -0.872838 35 1 0 -1.255771 4.262484 -0.472891 36 1 0 0.384862 4.901279 -0.555737 37 1 0 -0.334908 4.112732 -1.965450 38 6 0 2.163772 1.475088 0.797755 39 1 0 1.597078 0.553721 0.627908 40 7 0 -8.098095 -0.959708 0.749795 41 1 0 -8.684930 -1.218309 -0.038792 42 1 0 -8.233028 -1.676911 1.454667 43 1 0 -8.496250 -0.106438 1.131737 44 1 0 -5.940609 -1.057597 -0.202772 45 1 0 2.283984 1.568614 1.884087 46 6 0 3.552500 1.334477 0.143589 47 1 0 3.425660 1.262035 -0.940664 48 1 0 4.117661 2.256950 0.330869 49 6 0 4.355290 0.158576 0.643441 50 6 0 4.794632 0.229975 2.078338 51 1 0 3.941594 0.173931 2.763524 52 1 0 5.491586 -0.560901 2.354534 53 1 0 5.290066 1.187514 2.271472 54 6 0 4.652880 -0.844472 -0.199870 55 1 0 4.320510 -0.762186 -1.232980 56 6 0 5.444489 -2.066365 0.103329 57 1 0 4.948365 -2.964697 -0.266438 58 1 0 5.654038 -2.194602 1.162994 59 17 0 7.049904 -2.031851 -0.736841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865830 0.0782820 0.0695864 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.3893605368 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000006 0.000012 0.000043 Rot= 1.000000 0.000012 -0.000015 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703279 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12833031D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74011663D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914891 0.000405388 -0.000021501 2 6 -0.000075435 -0.000255779 0.000297663 3 6 -0.000189775 0.000181651 -0.000119827 4 6 -0.000029254 -0.000481393 -0.000080012 5 6 -0.000013312 0.000169640 0.000272762 6 6 0.001480850 -0.000332212 -0.000076650 7 1 -0.000051550 0.000035249 -0.000074845 8 1 -0.000023071 0.000016791 0.000016102 9 1 -0.000168033 0.000245036 -0.000096964 10 1 0.000000381 -0.000126163 -0.000121944 11 1 -0.000024240 0.000116872 -0.000234330 12 1 -0.000215882 0.000056313 -0.000183494 13 6 0.000215888 -0.000484504 -0.000068220 14 1 -0.000005238 -0.000042635 0.000036935 15 1 -0.000074392 0.000001365 0.000070798 16 1 0.000149072 0.000230601 0.000130909 17 6 0.000039417 -0.000146623 -0.000051149 18 1 -0.000092985 -0.000031077 -0.000027129 19 1 0.000315832 -0.000080303 -0.000177637 20 1 0.000000807 0.000135242 0.000054517 21 6 -0.000045620 -0.000300830 0.000299964 22 1 0.000079292 0.000046676 0.000019635 23 1 0.000065888 0.000016456 -0.000006005 24 1 0.000041812 0.000289927 -0.000123242 25 6 0.000048420 0.000028534 0.000079022 26 1 0.000010443 0.000027865 -0.000066020 27 1 -0.000011911 -0.000062518 -0.000044471 28 6 0.000085432 0.000367325 0.000015178 29 1 0.000035128 0.000026535 0.000046051 30 1 0.000022920 0.000011613 0.000002108 31 6 0.000079543 -0.000010396 -0.000037072 32 1 -0.000023715 -0.000041374 0.000022978 33 6 -0.000002994 -0.000204414 -0.000100055 34 6 -0.000188659 -0.000042552 -0.000127834 35 1 0.000157527 0.000018685 -0.000113671 36 1 -0.000107466 -0.000129531 0.000032705 37 1 0.000045674 0.000033332 0.000206977 38 6 -0.000122895 0.000197059 0.000038075 39 1 -0.000020557 -0.000053661 0.000014489 40 7 -0.001094934 0.000839365 -0.000558640 41 1 0.000743233 0.000282279 0.001056989 42 1 -0.000084741 -0.000158706 0.000021945 43 1 0.000468454 -0.000943602 -0.000451879 44 1 -0.000434502 0.000217130 0.000241191 45 1 -0.000001057 -0.000028645 -0.000081470 46 6 0.000146039 -0.000180476 0.000071640 47 1 -0.000005403 -0.000014802 -0.000054050 48 1 0.000038398 0.000070556 -0.000006870 49 6 0.000029261 -0.000129633 -0.000143860 50 6 0.000047510 -0.000098937 0.000030058 51 1 0.000085134 -0.000033995 -0.000022735 52 1 -0.000079925 0.000151282 -0.000007517 53 1 -0.000077791 -0.000084628 -0.000065797 54 6 0.000049144 0.000082373 0.000254099 55 1 -0.000011243 -0.000036988 -0.000044962 56 6 -0.000160027 0.000303118 -0.000032310 57 1 -0.000006690 -0.000003495 0.000021876 58 1 0.000033316 -0.000044699 -0.000008466 59 17 -0.000156627 -0.000019687 0.000075960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480850 RMS 0.000255429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt250 Step number 1 out of a maximum of 20 Point Number: 250 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14745 NET REACTION COORDINATE UP TO THIS POINT = 34.90330 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.198566 0.148930 0.066669 2 6 0 -2.643156 0.207372 -0.560200 3 6 0 -2.178719 -1.140044 -0.320350 4 6 0 -2.765791 -2.214016 -1.119491 5 6 0 -4.239348 -2.327144 -0.567596 6 6 0 -4.935034 -0.985409 -0.650205 7 1 0 -2.854871 0.332743 -1.627556 8 1 0 -2.829669 -1.945894 -2.176804 9 1 0 -2.247691 -3.166668 -0.998158 10 1 0 -4.738672 -3.082387 -1.179459 11 1 0 -4.216076 -2.712094 0.455672 12 1 0 -5.079540 -0.711578 -1.702616 13 6 0 -4.854903 1.484108 -0.287619 14 1 0 -4.771781 1.715248 -1.352544 15 1 0 -5.918391 1.402288 -0.044158 16 1 0 -4.452451 2.317776 0.288771 17 6 0 -4.192043 -0.030467 1.582805 18 1 0 -3.614340 0.751945 2.080176 19 1 0 -5.221847 0.044875 1.941361 20 1 0 -3.807275 -0.998976 1.910759 21 6 0 -1.288502 -1.501561 0.790719 22 1 0 -0.289131 -1.623821 0.339699 23 1 0 -1.202341 -0.742721 1.565785 24 1 0 -1.539320 -2.479353 1.210289 25 6 0 -1.795263 1.367761 -0.046092 26 1 0 -2.383006 2.282548 -0.133266 27 1 0 -1.559828 1.257676 1.015996 28 6 0 -0.492465 1.536916 -0.848353 29 1 0 0.117430 0.632312 -0.764374 30 1 0 -0.748130 1.638326 -1.911555 31 6 0 1.434038 2.683203 0.292813 32 1 0 1.922600 3.629385 0.524886 33 6 0 0.300605 2.749367 -0.422661 34 6 0 -0.253196 4.074511 -0.873000 35 1 0 -1.260425 4.257911 -0.482518 36 1 0 0.377874 4.901926 -0.545454 37 1 0 -0.324572 4.118693 -1.965628 38 6 0 2.163080 1.475443 0.796694 39 1 0 1.597044 0.553873 0.625017 40 7 0 -8.094803 -0.956892 0.755815 41 1 0 -8.679184 -1.215425 -0.031902 42 1 0 -8.231773 -1.672968 1.461414 43 1 0 -8.490444 -0.103190 1.135054 44 1 0 -5.938007 -1.057208 -0.201112 45 1 0 2.281738 1.567415 1.883156 46 6 0 3.553228 1.335605 0.144661 47 1 0 3.427934 1.263881 -0.939941 48 1 0 4.118111 2.258150 0.333407 49 6 0 4.354708 0.159285 0.644650 50 6 0 4.795003 0.229947 2.079103 51 1 0 3.942529 0.176608 2.765025 52 1 0 5.489935 -0.562341 2.355335 53 1 0 5.293167 1.186209 2.270963 54 6 0 4.650715 -0.843915 -0.198356 55 1 0 4.318429 -0.761732 -1.231598 56 6 0 5.440692 -2.066037 0.105066 57 1 0 4.943617 -2.964091 -0.264203 58 1 0 5.650821 -2.194964 1.164489 59 17 0 7.045578 -2.032840 -0.735799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864581 0.0783414 0.0696340 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.7188042650 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000169 0.000034 0.000006 Rot= 1.000000 0.000020 -0.000007 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705037 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12422551D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74070758D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102251 -0.000024409 -0.000077381 2 6 0.000025091 -0.000024707 0.000010782 3 6 0.000054847 -0.000013179 0.000001909 4 6 -0.000002303 0.000081756 0.000013743 5 6 0.000084276 -0.000034328 -0.000125921 6 6 -0.000311024 -0.000017601 0.000064612 7 1 -0.000021852 0.000004734 -0.000024461 8 1 -0.000004596 -0.000018289 0.000000135 9 1 0.000020287 -0.000019861 0.000011639 10 1 -0.000002068 0.000043123 0.000021987 11 1 0.000023716 0.000000419 0.000037405 12 1 0.000037104 -0.000030393 0.000118186 13 6 -0.000030931 -0.000069157 -0.000020796 14 1 0.000002237 -0.000004937 -0.000013607 15 1 0.000003703 0.000014995 0.000018289 16 1 0.000050612 0.000072882 0.000068812 17 6 0.000021545 0.000017337 0.000030577 18 1 -0.000000894 0.000000213 0.000034118 19 1 -0.000045884 0.000004013 0.000013216 20 1 0.000028208 -0.000010367 -0.000014588 21 6 0.000101261 0.000014146 -0.000226303 22 1 -0.000079661 0.000004852 0.000038121 23 1 -0.000027669 0.000023809 0.000026936 24 1 -0.000011136 -0.000099129 0.000061596 25 6 -0.000027228 0.000007958 0.000013253 26 1 0.000013787 -0.000010373 -0.000006636 27 1 -0.000012097 -0.000000558 -0.000004939 28 6 -0.000016647 -0.000050244 -0.000028291 29 1 -0.000014758 0.000005331 0.000020777 30 1 -0.000000019 0.000012826 -0.000000004 31 6 0.000031707 0.000010111 0.000012645 32 1 -0.000002931 0.000004576 0.000007149 33 6 0.000008256 0.000069934 -0.000035499 34 6 0.000109414 -0.000065047 0.000031014 35 1 -0.000176595 0.000012810 0.000039623 36 1 0.000071276 0.000096638 0.000075296 37 1 0.000006302 -0.000026570 -0.000157587 38 6 0.000019051 0.000002427 -0.000055961 39 1 0.000020909 0.000009390 0.000001352 40 7 0.000422703 0.000069997 0.000297617 41 1 -0.000273739 -0.000138028 -0.000374975 42 1 -0.000031071 -0.000091585 0.000047554 43 1 -0.000070373 0.000190338 0.000093224 44 1 0.000111302 -0.000002878 -0.000155379 45 1 0.000002876 0.000011868 0.000037907 46 6 -0.000043272 0.000054105 0.000012257 47 1 0.000010144 0.000004414 0.000022378 48 1 -0.000033458 -0.000022058 -0.000007932 49 6 -0.000034828 0.000046724 0.000031400 50 6 -0.000007973 0.000070874 0.000035606 51 1 0.000014894 -0.000013681 0.000007428 52 1 0.000022939 0.000030121 0.000011583 53 1 -0.000054233 -0.000021828 -0.000003417 54 6 -0.000029545 -0.000046074 -0.000064789 55 1 -0.000003545 -0.000019060 0.000017088 56 6 -0.000014785 -0.000084225 -0.000038988 57 1 0.000005372 0.000003910 -0.000008131 58 1 0.000010025 0.000020424 0.000029591 59 17 -0.000050981 -0.000058492 0.000028780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422703 RMS 0.000077242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 20 Point Number: 251 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 35.02808 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.197488 0.147868 0.067110 2 6 0 -2.642704 0.207250 -0.560348 3 6 0 -2.178095 -1.140731 -0.321846 4 6 0 -2.765736 -2.214040 -1.120741 5 6 0 -4.238551 -2.327664 -0.567921 6 6 0 -4.935801 -0.985908 -0.650017 7 1 0 -2.855077 0.333213 -1.627563 8 1 0 -2.830036 -1.946781 -2.178310 9 1 0 -2.247151 -3.166852 -0.998973 10 1 0 -4.738714 -3.083026 -1.178459 11 1 0 -4.213736 -2.711969 0.455960 12 1 0 -5.075500 -0.711785 -1.702061 13 6 0 -4.854302 1.483486 -0.286306 14 1 0 -4.777489 1.711362 -1.352517 15 1 0 -5.916054 1.404569 -0.034861 16 1 0 -4.446300 2.318416 0.285409 17 6 0 -4.191537 -0.031176 1.583687 18 1 0 -3.626975 0.760104 2.082571 19 1 0 -5.223693 0.028347 1.939968 20 1 0 -3.792044 -0.993466 1.912782 21 6 0 -1.286852 -1.504023 0.787098 22 1 0 -0.289703 -1.631088 0.335051 23 1 0 -1.197773 -0.744778 1.562509 24 1 0 -1.539644 -2.481516 1.208775 25 6 0 -1.795018 1.367414 -0.045354 26 1 0 -2.383015 2.282041 -0.130786 27 1 0 -1.558875 1.256003 1.016393 28 6 0 -0.493146 1.538128 -0.849074 29 1 0 0.116946 0.633493 -0.766856 30 1 0 -0.750576 1.641373 -1.911675 31 6 0 1.433282 2.684173 0.293467 32 1 0 1.921023 3.630342 0.527615 33 6 0 0.300028 2.750810 -0.422331 34 6 0 -0.252010 4.076049 -0.874427 35 1 0 -1.274023 4.246043 -0.514496 36 1 0 0.361552 4.905814 -0.518142 37 1 0 -0.289360 4.130404 -1.969360 38 6 0 2.162476 1.475861 0.795555 39 1 0 1.596785 0.554485 0.621960 40 7 0 -8.092858 -0.954977 0.757914 41 1 0 -8.681578 -1.210942 -0.030874 42 1 0 -8.231068 -1.671858 1.463114 43 1 0 -8.486604 -0.099715 1.140014 44 1 0 -5.939043 -1.058560 -0.205428 45 1 0 2.280556 1.566036 1.882571 46 6 0 3.552460 1.336596 0.144339 47 1 0 3.428462 1.265580 -0.940437 48 1 0 4.116917 2.258910 0.334315 49 6 0 4.353724 0.159915 0.644750 50 6 0 4.793848 0.232165 2.079805 51 1 0 3.940773 0.178833 2.765313 52 1 0 5.488914 -0.560226 2.356971 53 1 0 5.291787 1.188587 2.271639 54 6 0 4.649767 -0.844270 -0.197741 55 1 0 4.318085 -0.762180 -1.230982 56 6 0 5.439793 -2.067060 0.105677 57 1 0 4.942265 -2.964720 -0.263662 58 1 0 5.649807 -2.195530 1.165395 59 17 0 7.044911 -2.034079 -0.735266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3861888 0.0783629 0.0696446 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.5947059855 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000042 0.000030 -0.000009 Rot= 1.000000 0.000003 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703516 A.U. after 12 cycles NFock= 12 Conv=0.91D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12884563D+03 **** Warning!!: The smallest alpha delta epsilon is 0.73951543D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498805 0.000244198 0.000198541 2 6 -0.000120826 -0.000217002 0.000115287 3 6 -0.000050539 0.000283801 -0.000216512 4 6 0.000009003 -0.000391257 -0.000187258 5 6 -0.000194830 0.000174030 0.000380075 6 6 0.001521008 -0.000271693 -0.000107897 7 1 0.000019396 0.000017045 -0.000001240 8 1 0.000000132 0.000036725 0.000045260 9 1 -0.000131035 0.000186341 -0.000077730 10 1 -0.000001061 -0.000126340 -0.000094615 11 1 -0.000045522 0.000055754 -0.000172525 12 1 -0.000215488 0.000105061 -0.000466141 13 6 0.000245827 0.000101081 0.000166965 14 1 -0.000044392 0.000015162 0.000060415 15 1 -0.000059589 -0.000038509 -0.000059947 16 1 -0.000112372 -0.000220487 -0.000146135 17 6 -0.000020508 -0.000038211 0.000054421 18 1 -0.000002017 -0.000099657 -0.000092287 19 1 0.000259713 0.000003240 -0.000109238 20 1 -0.000132446 0.000027109 -0.000003692 21 6 -0.000391917 -0.000076766 0.001020258 22 1 0.000509932 0.000061420 -0.000218651 23 1 0.000061077 -0.000323762 -0.000376944 24 1 0.000011059 0.000424702 -0.000229123 25 6 0.000101911 -0.000094318 -0.000059604 26 1 -0.000020252 0.000018200 -0.000005621 27 1 0.000016387 -0.000020018 0.000015959 28 6 0.000034602 0.000223438 0.000056445 29 1 0.000013545 0.000035065 -0.000037006 30 1 0.000034378 -0.000028060 -0.000016512 31 6 -0.000084135 0.000062895 0.000055920 32 1 -0.000004914 -0.000036581 -0.000019482 33 6 -0.000085706 -0.000143549 0.000032393 34 6 -0.000248738 0.000258854 -0.000244794 35 1 0.000568146 -0.000051530 -0.000144207 36 1 -0.000253491 -0.000278935 -0.000214290 37 1 -0.000026122 0.000046722 0.000485688 38 6 -0.000163034 -0.000063213 0.000229440 39 1 -0.000038760 0.000001695 0.000035375 40 7 -0.001365687 0.000479755 -0.000690303 41 1 0.001009575 0.000409466 0.001462083 42 1 -0.000040902 0.000113940 -0.000249432 43 1 0.000424941 -0.000975273 -0.000456175 44 1 -0.000537344 0.000091290 0.000441239 45 1 -0.000019019 -0.000009903 -0.000175443 46 6 0.000220837 -0.000130750 -0.000038531 47 1 -0.000030819 -0.000010251 0.000007866 48 1 0.000080967 0.000063050 -0.000015918 49 6 0.000184994 -0.000087458 0.000070135 50 6 -0.000046471 -0.000289610 -0.000082046 51 1 0.000136532 -0.000002690 -0.000060030 52 1 -0.000131252 0.000204498 -0.000059038 53 1 -0.000084212 -0.000047492 -0.000081727 54 6 0.000070613 0.000122825 0.000296577 55 1 -0.000083830 -0.000007790 -0.000104821 56 6 -0.000079863 0.000334308 0.000114651 57 1 0.000012152 -0.000050571 -0.000009286 58 1 -0.000000852 -0.000007112 -0.000107658 59 17 -0.000179978 -0.000062882 0.000086859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521008 RMS 0.000297916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt252 Step number 1 out of a maximum of 20 Point Number: 252 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14800 NET REACTION COORDINATE UP TO THIS POINT = 35.17607 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.196747 0.147516 0.067073 2 6 0 -2.641952 0.206940 -0.561754 3 6 0 -2.177135 -1.140620 -0.324173 4 6 0 -2.765229 -2.213993 -1.123447 5 6 0 -4.237818 -2.327867 -0.569821 6 6 0 -4.933426 -0.986213 -0.650584 7 1 0 -2.855368 0.333527 -1.628665 8 1 0 -2.830272 -1.945009 -2.180425 9 1 0 -2.246607 -3.166481 -1.003692 10 1 0 -4.737961 -3.082728 -1.181544 11 1 0 -4.213159 -2.713535 0.453192 12 1 0 -5.078816 -0.711435 -1.702764 13 6 0 -4.853175 1.483145 -0.284864 14 1 0 -4.772031 1.714358 -1.349765 15 1 0 -5.916106 1.402476 -0.038643 16 1 0 -4.448263 2.316090 0.290743 17 6 0 -4.188757 -0.033661 1.583020 18 1 0 -3.617878 0.753160 2.081000 19 1 0 -5.219164 0.032602 1.941161 20 1 0 -3.795697 -0.998898 1.910242 21 6 0 -1.284863 -1.503708 0.784942 22 1 0 -0.286940 -1.629447 0.330739 23 1 0 -1.193970 -0.744595 1.558724 24 1 0 -1.537467 -2.480277 1.206025 25 6 0 -1.793870 1.366870 -0.047266 26 1 0 -2.382132 2.281410 -0.132448 27 1 0 -1.557299 1.255543 1.014465 28 6 0 -0.492059 1.537817 -0.850891 29 1 0 0.118431 0.633524 -0.768606 30 1 0 -0.748799 1.640313 -1.913758 31 6 0 1.431574 2.684123 0.295295 32 1 0 1.919166 3.630263 0.529531 33 6 0 0.300367 2.750074 -0.423789 34 6 0 -0.250101 4.074783 -0.879553 35 1 0 -1.270487 4.247658 -0.518785 36 1 0 0.364995 4.904180 -0.526289 37 1 0 -0.288811 4.126486 -1.973932 38 6 0 2.160514 1.475863 0.798612 39 1 0 1.595312 0.554294 0.624430 40 7 0 -8.090581 -0.952650 0.764865 41 1 0 -8.674946 -1.204682 -0.024633 42 1 0 -8.230124 -1.673177 1.465534 43 1 0 -8.483618 -0.100221 1.149333 44 1 0 -5.936178 -1.058038 -0.200678 45 1 0 2.277843 1.565750 1.885383 46 6 0 3.551677 1.338114 0.147601 47 1 0 3.427363 1.268657 -0.937202 48 1 0 4.115977 2.260586 0.338368 49 6 0 4.352764 0.160874 0.646182 50 6 0 4.794381 0.230820 2.080042 51 1 0 3.942289 0.182191 2.766886 52 1 0 5.486020 -0.564236 2.356609 53 1 0 5.297010 1.185107 2.270351 54 6 0 4.647146 -0.842451 -0.197199 55 1 0 4.313748 -0.759769 -1.230159 56 6 0 5.435778 -2.065663 0.105561 57 1 0 4.937910 -2.962949 -0.264700 58 1 0 5.645165 -2.195153 1.165066 59 17 0 7.041463 -2.034256 -0.734143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3861473 0.0784165 0.0696955 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.9351329984 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000167 -0.000018 -0.000068 Rot= 1.000000 0.000028 -0.000007 0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705292 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11743781D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74113464D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162542 -0.000102621 -0.000088316 2 6 -0.000013051 -0.000017568 -0.000022769 3 6 0.000168637 -0.000078731 0.000080558 4 6 0.000041514 0.000107860 0.000010861 5 6 0.000081418 -0.000124510 -0.000082052 6 6 -0.000563585 0.000121935 0.000056832 7 1 -0.000005837 0.000006697 -0.000005605 8 1 -0.000023088 -0.000003662 -0.000033387 9 1 0.000033374 -0.000068852 0.000021475 10 1 0.000007398 0.000059209 0.000031998 11 1 0.000012428 0.000012971 0.000020352 12 1 0.000061227 -0.000029735 0.000199381 13 6 -0.000023365 -0.000111946 0.000025740 14 1 -0.000047306 0.000044842 -0.000113739 15 1 0.000001579 -0.000018672 0.000001704 16 1 0.000026398 0.000104642 0.000086032 17 6 0.000061706 0.000050448 -0.000099623 18 1 0.000083586 0.000045224 0.000076513 19 1 -0.000151361 0.000029158 0.000062186 20 1 0.000015524 -0.000115322 0.000006436 21 6 0.000293978 0.000033931 -0.000585067 22 1 -0.000293830 -0.000009087 0.000141470 23 1 -0.000042365 0.000154849 0.000196980 24 1 -0.000010334 -0.000180968 0.000081016 25 6 0.000040229 -0.000012170 0.000045868 26 1 0.000015289 0.000041441 -0.000005299 27 1 -0.000001551 -0.000006042 -0.000026273 28 6 -0.000022543 -0.000098236 -0.000071862 29 1 0.000001057 -0.000045938 0.000017688 30 1 -0.000008860 0.000030175 0.000023705 31 6 0.000017580 -0.000101472 0.000020849 32 1 -0.000012681 0.000009798 -0.000005116 33 6 0.000007303 0.000163934 -0.000040410 34 6 0.000084996 0.000105760 0.000059871 35 1 0.000056994 -0.000011483 0.000007166 36 1 -0.000088630 -0.000059946 -0.000134389 37 1 0.000004003 -0.000001365 0.000098747 38 6 0.000062248 0.000107254 -0.000085626 39 1 0.000018138 -0.000002517 -0.000009413 40 7 0.000596583 -0.000090177 0.000442340 41 1 -0.000424866 -0.000122384 -0.000565754 42 1 0.000009072 0.000009189 0.000045953 43 1 -0.000131562 0.000235742 0.000129583 44 1 0.000206449 -0.000023993 -0.000184857 45 1 0.000008950 0.000032421 0.000026237 46 6 -0.000136705 0.000021186 0.000046352 47 1 -0.000004107 -0.000039191 -0.000018616 48 1 -0.000039547 -0.000039883 0.000041930 49 6 -0.000061327 0.000085355 0.000020284 50 6 0.000035393 0.000109652 0.000168895 51 1 0.000043120 -0.000015572 -0.000034248 52 1 0.000019064 0.000041141 0.000015408 53 1 -0.000059697 -0.000044349 0.000011617 54 6 -0.000067445 -0.000080726 -0.000220529 55 1 0.000047493 -0.000021044 0.000070571 56 6 -0.000016266 -0.000077295 -0.000044956 57 1 0.000020284 0.000044956 0.000035856 58 1 0.000007422 -0.000029033 0.000013987 59 17 -0.000103068 -0.000025283 0.000035467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596583 RMS 0.000127366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt253 Step number 1 out of a maximum of 20 Point Number: 253 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12538 NET REACTION COORDINATE UP TO THIS POINT = 35.30145 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.195459 0.146583 0.067095 2 6 0 -2.641437 0.206551 -0.562251 3 6 0 -2.175799 -1.141205 -0.325607 4 6 0 -2.764346 -2.213668 -1.125281 5 6 0 -4.237082 -2.328144 -0.571962 6 6 0 -4.934726 -0.986319 -0.650065 7 1 0 -2.855424 0.333079 -1.629066 8 1 0 -2.829574 -1.944638 -2.182463 9 1 0 -2.245723 -3.166539 -1.005814 10 1 0 -4.737206 -3.081854 -1.184636 11 1 0 -4.211964 -2.715333 0.450534 12 1 0 -5.079277 -0.709899 -1.700925 13 6 0 -4.852036 1.482844 -0.283446 14 1 0 -4.761369 1.721952 -1.346333 15 1 0 -5.916904 1.396619 -0.047840 16 1 0 -4.455412 2.314145 0.302363 17 6 0 -4.186446 -0.035499 1.582879 18 1 0 -3.599564 0.740070 2.081002 19 1 0 -5.214870 0.049070 1.944613 20 1 0 -3.810009 -1.008882 1.907274 21 6 0 -1.282969 -1.504531 0.781909 22 1 0 -0.285937 -1.627830 0.329888 23 1 0 -1.196228 -0.746327 1.559259 24 1 0 -1.532865 -2.483671 1.201442 25 6 0 -1.793701 1.367127 -0.047986 26 1 0 -2.381739 2.281740 -0.134455 27 1 0 -1.557194 1.256407 1.013546 28 6 0 -0.491670 1.537245 -0.851335 29 1 0 0.118800 0.632965 -0.767349 30 1 0 -0.748139 1.638973 -1.914131 31 6 0 1.431280 2.685022 0.294490 32 1 0 1.918450 3.631526 0.528346 33 6 0 0.300597 2.750651 -0.425252 34 6 0 -0.250274 4.074965 -0.881036 35 1 0 -1.260602 4.258747 -0.498430 36 1 0 0.378831 4.903219 -0.551899 37 1 0 -0.314120 4.115909 -1.974480 38 6 0 2.159404 1.477625 0.799659 39 1 0 1.593703 0.555869 0.627573 40 7 0 -8.087959 -0.950801 0.767891 41 1 0 -8.679698 -1.194144 -0.022999 42 1 0 -8.222955 -1.679218 1.462127 43 1 0 -8.481499 -0.102286 1.165585 44 1 0 -5.936080 -1.059285 -0.201385 45 1 0 2.276709 1.569989 1.886559 46 6 0 3.549762 1.338273 0.149023 47 1 0 3.425556 1.268171 -0.935866 48 1 0 4.113988 2.260444 0.340690 49 6 0 4.351112 0.160966 0.647413 50 6 0 4.794454 0.232192 2.081574 51 1 0 3.942067 0.188928 2.768544 52 1 0 5.482328 -0.566028 2.359571 53 1 0 5.301975 1.184281 2.269963 54 6 0 4.645225 -0.842632 -0.196446 55 1 0 4.312132 -0.759454 -1.229025 56 6 0 5.433961 -2.066278 0.105875 57 1 0 4.935467 -2.962985 -0.264225 58 1 0 5.643249 -2.196181 1.165406 59 17 0 7.039864 -2.034655 -0.733728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3859751 0.0784515 0.0697231 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1936.9590666617 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000057 -0.000000 0.000054 Rot= 1.000000 0.000001 -0.000009 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96703945 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12632962D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74047611D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150000 0.000108074 0.000119673 2 6 -0.000030345 -0.000147629 0.000002312 3 6 -0.000153434 0.000241949 -0.000257610 4 6 -0.000056583 -0.000172989 -0.000227116 5 6 -0.000148282 0.000185812 0.000084693 6 6 0.001358476 -0.000183547 -0.000121326 7 1 0.000020511 0.000016840 0.000001984 8 1 0.000021182 0.000019228 0.000109698 9 1 -0.000087585 0.000084556 -0.000022283 10 1 -0.000040146 -0.000102882 -0.000049477 11 1 -0.000014206 -0.000004581 -0.000040694 12 1 -0.000116549 0.000039568 -0.000438612 13 6 0.000252841 0.000460339 0.000223426 14 1 -0.000098948 -0.000083727 0.000195954 15 1 -0.000033947 0.000075998 -0.000005607 16 1 -0.000138336 -0.000447442 -0.000332925 17 6 -0.000015156 -0.000076433 0.000285679 18 1 -0.000168945 -0.000118306 -0.000114199 19 1 0.000223530 -0.000070053 -0.000081553 20 1 -0.000033579 0.000196432 -0.000034135 21 6 -0.000707603 0.000013576 0.001406468 22 1 0.000803037 0.000077229 -0.000359264 23 1 0.000063757 -0.000535995 -0.000585089 24 1 -0.000010105 0.000445751 -0.000188600 25 6 -0.000018820 -0.000084569 -0.000232648 26 1 -0.000053528 0.000007049 0.000034077 27 1 0.000013260 -0.000004828 0.000139622 28 6 0.000094187 0.000133966 0.000146164 29 1 -0.000006866 0.000062380 -0.000040934 30 1 0.000005341 -0.000024276 -0.000089060 31 6 -0.000017737 0.000174081 -0.000038010 32 1 0.000037003 -0.000027746 -0.000044633 33 6 -0.000052588 -0.000178111 -0.000053889 34 6 -0.000074047 -0.000142407 -0.000201915 35 1 -0.000064174 0.000045059 0.000048983 36 1 0.000031120 0.000090475 0.000141370 37 1 -0.000005073 0.000038508 -0.000035868 38 6 -0.000136221 -0.000172217 0.000343401 39 1 0.000012223 0.000049524 0.000009520 40 7 -0.001608805 0.000520948 -0.000658004 41 1 0.001143138 0.000385410 0.001673724 42 1 -0.000048427 0.000219104 -0.000411988 43 1 0.000545716 -0.001102756 -0.000550056 44 1 -0.000595975 0.000004769 0.000404446 45 1 0.000006415 -0.000043308 -0.000161909 46 6 0.000193580 -0.000090746 -0.000062665 47 1 0.000018716 0.000071383 0.000054610 48 1 0.000080536 0.000030231 -0.000114523 49 6 0.000187162 -0.000099780 0.000161122 50 6 -0.000110425 -0.000235057 -0.000163677 51 1 0.000122348 0.000001066 -0.000040012 52 1 -0.000099784 0.000177496 -0.000046907 53 1 -0.000100181 -0.000037157 -0.000072096 54 6 0.000053781 0.000146015 0.000438225 55 1 -0.000092547 -0.000020567 -0.000176835 56 6 -0.000018502 0.000238332 0.000055007 57 1 0.000017357 -0.000104252 -0.000078013 58 1 0.000015286 0.000004159 -0.000014079 59 17 -0.000213056 -0.000053944 0.000066053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673724 RMS 0.000327145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt254 Step number 1 out of a maximum of 20 Point Number: 254 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14651 NET REACTION COORDINATE UP TO THIS POINT = 35.44796 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.195402 0.146037 0.067352 2 6 0 -2.641583 0.206660 -0.562775 3 6 0 -2.175884 -1.140814 -0.326199 4 6 0 -2.763225 -2.213691 -1.126642 5 6 0 -4.235435 -2.328952 -0.572156 6 6 0 -4.932007 -0.987578 -0.650331 7 1 0 -2.855412 0.333662 -1.629474 8 1 0 -2.828954 -1.943251 -2.183089 9 1 0 -2.244075 -3.166113 -1.008258 10 1 0 -4.735672 -3.083174 -1.184301 11 1 0 -4.209374 -2.716266 0.450351 12 1 0 -5.078904 -0.711851 -1.701889 13 6 0 -4.853572 1.481783 -0.282755 14 1 0 -4.769391 1.717541 -1.346462 15 1 0 -5.917420 1.396394 -0.042153 16 1 0 -4.454141 2.313300 0.297579 17 6 0 -4.186894 -0.036228 1.583421 18 1 0 -3.600719 0.739505 2.081234 19 1 0 -5.215136 0.047875 1.944645 20 1 0 -3.810226 -1.009057 1.907815 21 6 0 -1.283905 -1.503659 0.783069 22 1 0 -0.284088 -1.621515 0.329459 23 1 0 -1.197754 -0.746557 1.558640 24 1 0 -1.532049 -2.482718 1.200722 25 6 0 -1.793985 1.367058 -0.048339 26 1 0 -2.382452 2.281733 -0.134537 27 1 0 -1.557920 1.256536 1.013745 28 6 0 -0.491314 1.538196 -0.850857 29 1 0 0.119560 0.634210 -0.767299 30 1 0 -0.747384 1.639490 -1.914092 31 6 0 1.433740 2.686261 0.291233 32 1 0 1.922546 3.632680 0.521671 33 6 0 0.301156 2.751564 -0.425804 34 6 0 -0.253169 4.076257 -0.876920 35 1 0 -1.252593 4.267877 -0.468641 36 1 0 0.388286 4.903247 -0.567292 37 1 0 -0.344417 4.112329 -1.969002 38 6 0 2.161822 1.479148 0.798201 39 1 0 1.595549 0.557631 0.627639 40 7 0 -8.088620 -0.950188 0.767517 41 1 0 -8.677907 -1.199610 -0.018579 42 1 0 -8.224765 -1.672254 1.466517 43 1 0 -8.479393 -0.099513 1.156219 44 1 0 -5.934585 -1.060564 -0.199782 45 1 0 2.279546 1.572875 1.884464 46 6 0 3.552228 1.338276 0.146957 47 1 0 3.427493 1.267643 -0.937512 48 1 0 4.117909 2.260105 0.336142 49 6 0 4.351973 0.160987 0.647025 50 6 0 4.792779 0.232134 2.080961 51 1 0 3.940156 0.189287 2.767329 52 1 0 5.480188 -0.565841 2.360006 53 1 0 5.299906 1.184239 2.269749 54 6 0 4.645020 -0.843285 -0.195759 55 1 0 4.311650 -0.761154 -1.228860 56 6 0 5.433101 -2.066648 0.107213 57 1 0 4.935129 -2.963882 -0.262948 58 1 0 5.642686 -2.196380 1.166734 59 17 0 7.038296 -2.035812 -0.732872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3858717 0.0784625 0.0697246 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.0139786814 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000009 0.000057 0.000012 Rot= 1.000000 0.000029 -0.000009 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704358 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12509752D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74159089D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007462 0.000077038 0.000037072 2 6 0.000074337 0.000037683 0.000027025 3 6 0.000120398 -0.000097996 0.000112103 4 6 0.000055573 0.000119805 0.000068932 5 6 0.000131692 -0.000085564 0.000101652 6 6 -0.000739887 0.000043779 0.000076512 7 1 -0.000046888 0.000022165 -0.000035491 8 1 -0.000028194 -0.000011086 -0.000106510 9 1 0.000026192 -0.000029374 0.000024109 10 1 -0.000036284 -0.000004954 -0.000040584 11 1 -0.000015470 0.000041411 -0.000067932 12 1 0.000056309 0.000001588 0.000087855 13 6 -0.000189230 -0.000542762 -0.000275647 14 1 0.000063391 0.000005717 -0.000101852 15 1 0.000006238 0.000026699 0.000093233 16 1 0.000234166 0.000395108 0.000304314 17 6 0.000081853 -0.000032047 -0.000139514 18 1 -0.000027030 0.000061499 0.000028866 19 1 0.000000811 -0.000053058 -0.000024550 20 1 0.000071867 -0.000031849 0.000038771 21 6 0.000591056 -0.000166664 -0.000979801 22 1 -0.000612376 -0.000052165 0.000295235 23 1 -0.000032991 0.000407057 0.000498367 24 1 0.000026728 -0.000195900 0.000071678 25 6 0.000083559 0.000247714 0.000108473 26 1 0.000061221 -0.000112894 -0.000008513 27 1 -0.000032306 -0.000007903 -0.000105741 28 6 -0.000093436 -0.000049791 -0.000061305 29 1 -0.000002725 0.000015615 0.000032921 30 1 0.000019101 -0.000003220 0.000085870 31 6 -0.000020183 0.000004945 -0.000056119 32 1 0.000002619 0.000021897 0.000032843 33 6 0.000020748 -0.000030772 0.000016986 34 6 -0.000164880 0.000158726 -0.000109219 35 1 0.000189770 -0.000025683 -0.000202337 36 1 -0.000139109 -0.000173396 0.000031347 37 1 0.000044071 0.000003861 0.000291603 38 6 -0.000013334 0.000130408 -0.000220453 39 1 0.000003751 -0.000049640 -0.000023048 40 7 0.000945601 -0.000228870 0.000197732 41 1 -0.000578866 -0.000244582 -0.000952039 42 1 -0.000003057 -0.000330051 0.000390996 43 1 -0.000310758 0.000830399 0.000416831 44 1 0.000325095 -0.000006294 -0.000188517 45 1 0.000019397 0.000038068 0.000110672 46 6 -0.000064428 0.000082888 0.000140260 47 1 -0.000017443 -0.000077412 -0.000143453 48 1 -0.000011532 0.000043737 0.000050701 49 6 -0.000167728 0.000019507 -0.000097658 50 6 0.000180024 -0.000063427 0.000172384 51 1 -0.000039606 -0.000030926 -0.000020184 52 1 0.000003341 0.000083811 -0.000003722 53 1 -0.000021224 0.000018272 -0.000012441 54 6 -0.000035961 -0.000062552 -0.000170228 55 1 0.000051810 0.000019393 0.000140105 56 6 -0.000020761 -0.000184294 0.000047611 57 1 -0.000023768 0.000035927 0.000041088 58 1 -0.000007852 0.000012008 -0.000023799 59 17 0.000014047 -0.000021597 -0.000003487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979801 RMS 0.000214838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt255 Step number 1 out of a maximum of 20 Point Number: 255 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12452 NET REACTION COORDINATE UP TO THIS POINT = 35.57248 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.195287 0.145574 0.066509 2 6 0 -2.641474 0.207624 -0.563354 3 6 0 -2.174415 -1.140023 -0.328018 4 6 0 -2.761806 -2.212850 -1.127996 5 6 0 -4.233439 -2.329316 -0.571665 6 6 0 -4.932098 -0.988605 -0.650535 7 1 0 -2.855600 0.335600 -1.629967 8 1 0 -2.829461 -1.942739 -2.184736 9 1 0 -2.242003 -3.165156 -1.009923 10 1 0 -4.733403 -3.084534 -1.182845 11 1 0 -4.206248 -2.715097 0.451233 12 1 0 -5.077278 -0.713349 -1.702071 13 6 0 -4.855602 1.479601 -0.283634 14 1 0 -4.786667 1.707278 -1.350635 15 1 0 -5.915880 1.397865 -0.026121 16 1 0 -4.446501 2.315869 0.285212 17 6 0 -4.185151 -0.036153 1.582426 18 1 0 -3.616303 0.752283 2.080752 19 1 0 -5.215849 0.026448 1.941912 20 1 0 -3.788706 -1.000521 1.909182 21 6 0 -1.281402 -1.502826 0.780058 22 1 0 -0.283112 -1.621291 0.328458 23 1 0 -1.197436 -0.745832 1.558410 24 1 0 -1.528923 -2.482990 1.197409 25 6 0 -1.793761 1.367619 -0.047745 26 1 0 -2.381836 2.282388 -0.132203 27 1 0 -1.557239 1.255304 1.013799 28 6 0 -0.492255 1.538850 -0.851269 29 1 0 0.118675 0.634772 -0.768993 30 1 0 -0.749322 1.641568 -1.913903 31 6 0 1.433677 2.686930 0.289571 32 1 0 1.922119 3.633376 0.520923 33 6 0 0.299990 2.752269 -0.425672 34 6 0 -0.256891 4.077244 -0.872577 35 1 0 -1.256415 4.264789 -0.465350 36 1 0 0.381342 4.903642 -0.557938 37 1 0 -0.346533 4.119041 -1.963484 38 6 0 2.161647 1.479800 0.795384 39 1 0 1.595276 0.558238 0.624568 40 7 0 -8.084657 -0.948485 0.769355 41 1 0 -8.680515 -1.199965 -0.014341 42 1 0 -8.220184 -1.665602 1.474484 43 1 0 -8.471308 -0.092904 1.155809 44 1 0 -5.933997 -1.062607 -0.201805 45 1 0 2.279125 1.573506 1.881947 46 6 0 3.552277 1.337917 0.145432 47 1 0 3.428456 1.265099 -0.939414 48 1 0 4.118311 2.259694 0.334109 49 6 0 4.351347 0.160699 0.647348 50 6 0 4.793310 0.233337 2.081408 51 1 0 3.940490 0.189482 2.767421 52 1 0 5.481842 -0.563625 2.360410 53 1 0 5.299221 1.186343 2.269442 54 6 0 4.644089 -0.845005 -0.194062 55 1 0 4.311417 -0.763624 -1.227081 56 6 0 5.432581 -2.068112 0.110265 57 1 0 4.933794 -2.965894 -0.257251 58 1 0 5.643982 -2.196143 1.169688 59 17 0 7.036531 -2.037213 -0.732479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3858310 0.0784945 0.0697450 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.1496956802 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000047 0.000070 0.000102 Rot= 1.000000 0.000020 -0.000010 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96704791 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12144204D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74011718D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014537 -0.000026295 0.000059077 2 6 -0.000053936 -0.000082164 0.000030501 3 6 -0.000057650 0.000189081 -0.000123146 4 6 -0.000023508 -0.000054403 -0.000152225 5 6 -0.000058420 0.000095339 0.000005436 6 6 0.000581974 -0.000170712 -0.000144375 7 1 0.000013839 -0.000004812 -0.000013633 8 1 0.000013748 -0.000036377 0.000112103 9 1 -0.000021679 0.000066800 -0.000024875 10 1 -0.000002394 -0.000037828 -0.000005704 11 1 0.000005194 -0.000031094 0.000011917 12 1 -0.000043450 0.000022679 -0.000140416 13 6 -0.000075619 0.000260227 0.000008270 14 1 0.000092883 -0.000031951 0.000191842 15 1 0.000029485 0.000043540 -0.000054277 16 1 -0.000078236 -0.000212964 -0.000110099 17 6 -0.000114209 -0.000020831 0.000204661 18 1 -0.000005828 -0.000059356 -0.000032129 19 1 0.000161612 0.000026210 -0.000057380 20 1 -0.000053815 0.000057475 -0.000079168 21 6 -0.000498389 0.000119876 0.000804790 22 1 0.000550887 0.000022270 -0.000245198 23 1 0.000051374 -0.000373082 -0.000416708 24 1 -0.000007322 0.000190330 -0.000094623 25 6 -0.000083060 -0.000091652 -0.000024949 26 1 -0.000024059 -0.000014402 -0.000039883 27 1 0.000016121 0.000000088 0.000043701 28 6 0.000097405 0.000169453 0.000059848 29 1 0.000004893 0.000048427 0.000006935 30 1 -0.000004640 -0.000035197 -0.000055050 31 6 -0.000117590 0.000151043 -0.000108894 32 1 -0.000019598 -0.000007413 0.000017048 33 6 0.000021889 -0.000078148 -0.000013003 34 6 0.000118705 -0.000205648 0.000184016 35 1 -0.000402887 0.000041352 0.000058737 36 1 0.000253476 0.000291880 0.000179159 37 1 0.000022535 -0.000097480 -0.000424888 38 6 0.000062555 -0.000116036 0.000084846 39 1 0.000024889 0.000034406 0.000012331 40 7 -0.000729272 0.000305772 -0.000425797 41 1 0.000636323 0.000143928 0.000832680 42 1 -0.000062773 -0.000072152 -0.000144918 43 1 0.000189596 -0.000349630 -0.000180589 44 1 -0.000323673 0.000020473 0.000204815 45 1 -0.000007296 -0.000023280 -0.000019976 46 6 0.000058390 -0.000060254 -0.000105474 47 1 0.000005225 0.000045018 0.000114605 48 1 -0.000035302 0.000014538 -0.000013622 49 6 0.000091451 -0.000066221 0.000017607 50 6 -0.000046805 0.000033224 -0.000128342 51 1 0.000008193 -0.000010746 0.000081632 52 1 -0.000001421 0.000064866 0.000000343 53 1 -0.000074627 -0.000045500 -0.000024272 54 6 0.000056546 0.000011712 0.000187792 55 1 -0.000053997 -0.000031423 -0.000080971 56 6 -0.000040506 0.000051430 0.000039431 57 1 0.000028538 -0.000020470 -0.000041861 58 1 -0.000030002 0.000056279 -0.000056588 59 17 -0.000060297 -0.000110196 0.000028908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832680 RMS 0.000179669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt256 Step number 1 out of a maximum of 20 Point Number: 256 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13346 NET REACTION COORDINATE UP TO THIS POINT = 35.70594 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.194974 0.144888 0.066904 2 6 0 -2.641256 0.207379 -0.563753 3 6 0 -2.174616 -1.140246 -0.328902 4 6 0 -2.762293 -2.213246 -1.128884 5 6 0 -4.233495 -2.330165 -0.571805 6 6 0 -4.931139 -0.989421 -0.650459 7 1 0 -2.855627 0.335623 -1.630236 8 1 0 -2.830118 -1.942531 -2.185165 9 1 0 -2.242032 -3.165253 -1.011660 10 1 0 -4.733905 -3.085425 -1.182583 11 1 0 -4.205585 -2.716366 0.451118 12 1 0 -5.077851 -0.714265 -1.702133 13 6 0 -4.854963 1.479642 -0.283316 14 1 0 -4.783427 1.707064 -1.349788 15 1 0 -5.915682 1.399382 -0.027682 16 1 0 -4.445320 2.314398 0.285734 17 6 0 -4.184760 -0.036889 1.583018 18 1 0 -3.620600 0.754868 2.081170 19 1 0 -5.215734 0.019858 1.941480 20 1 0 -3.782722 -0.998888 1.909213 21 6 0 -1.280939 -1.503977 0.778758 22 1 0 -0.282553 -1.626070 0.322780 23 1 0 -1.190277 -0.746454 1.553081 24 1 0 -1.531229 -2.481844 1.198178 25 6 0 -1.793930 1.367122 -0.047765 26 1 0 -2.382729 2.281685 -0.131390 27 1 0 -1.556575 1.254303 1.013704 28 6 0 -0.492602 1.540632 -0.852066 29 1 0 0.118743 0.636665 -0.771522 30 1 0 -0.750803 1.644321 -1.914610 31 6 0 1.432298 2.687158 0.291279 32 1 0 1.919484 3.633491 0.525514 33 6 0 0.299272 2.753386 -0.424708 34 6 0 -0.254955 4.078392 -0.874733 35 1 0 -1.270992 4.252445 -0.501842 36 1 0 0.364872 4.907965 -0.530312 37 1 0 -0.307070 4.128610 -1.968720 38 6 0 2.161287 1.479062 0.795120 39 1 0 1.595517 0.557743 0.621804 40 7 0 -8.084753 -0.947141 0.772177 41 1 0 -8.673513 -1.196659 -0.014183 42 1 0 -8.224325 -1.666889 1.473486 43 1 0 -8.471609 -0.092960 1.157940 44 1 0 -5.933899 -1.062542 -0.200164 45 1 0 2.277825 1.570087 1.881874 46 6 0 3.552416 1.338773 0.145716 47 1 0 3.429488 1.268035 -0.938888 48 1 0 4.117505 2.260688 0.336287 49 6 0 4.351679 0.161362 0.647194 50 6 0 4.793001 0.234349 2.081233 51 1 0 3.940809 0.191145 2.768228 52 1 0 5.481344 -0.562806 2.360683 53 1 0 5.299402 1.186977 2.268997 54 6 0 4.643929 -0.844388 -0.194275 55 1 0 4.310622 -0.763089 -1.227448 56 6 0 5.431552 -2.067869 0.109679 57 1 0 4.932912 -2.965192 -0.259182 58 1 0 5.641680 -2.196417 1.169164 59 17 0 7.036143 -2.038250 -0.731664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3856389 0.0785025 0.0697476 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.1016323143 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000068 0.000010 -0.000125 Rot= 1.000000 -0.000000 0.000008 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705285 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12391651D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74125748D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047816 0.000098775 -0.000033589 2 6 -0.000040648 -0.000095351 0.000036082 3 6 0.000145544 -0.000045015 0.000074247 4 6 0.000014196 0.000072967 0.000055209 5 6 0.000124153 -0.000053957 0.000092970 6 6 -0.000668978 0.000058058 0.000195055 7 1 -0.000025711 0.000017627 -0.000030655 8 1 -0.000037445 -0.000020108 -0.000079332 9 1 0.000024742 -0.000004368 0.000013343 10 1 -0.000005612 -0.000004657 -0.000032268 11 1 -0.000012362 0.000060234 -0.000076788 12 1 0.000060964 0.000009595 0.000057139 13 6 0.000004710 -0.000407197 -0.000109455 14 1 0.000016101 0.000065543 -0.000071717 15 1 -0.000002088 -0.000045504 0.000005689 16 1 0.000057011 0.000229340 0.000192140 17 6 0.000108280 0.000019158 -0.000180702 18 1 0.000053203 -0.000055160 0.000023761 19 1 -0.000076729 0.000039573 0.000042192 20 1 -0.000058328 -0.000043157 0.000046409 21 6 0.000711776 -0.000259655 -0.001116975 22 1 -0.000695471 -0.000054016 0.000320177 23 1 -0.000040937 0.000491091 0.000588892 24 1 0.000043663 -0.000176479 0.000061840 25 6 0.000155756 0.000172335 0.000009588 26 1 0.000054049 -0.000098590 0.000024715 27 1 -0.000031086 0.000001951 -0.000063531 28 6 -0.000154530 -0.000063713 -0.000104330 29 1 0.000000472 0.000038447 -0.000000186 30 1 0.000048339 0.000003404 0.000092418 31 6 0.000128987 -0.000032497 0.000186586 32 1 0.000032198 0.000007639 0.000000041 33 6 -0.000090188 -0.000006331 0.000051221 34 6 -0.000065549 0.000054272 -0.000223980 35 1 0.000173125 -0.000026501 -0.000015293 36 1 -0.000063991 -0.000117110 -0.000062210 37 1 0.000001051 0.000070646 0.000150130 38 6 -0.000144499 0.000061555 -0.000088589 39 1 -0.000027856 -0.000041821 -0.000004770 40 7 0.000980061 -0.000243891 0.000589430 41 1 -0.000665766 -0.000209593 -0.000934809 42 1 0.000005735 -0.000025975 0.000129683 43 1 -0.000282685 0.000509052 0.000278338 44 1 0.000400649 -0.000006892 -0.000174613 45 1 0.000013379 0.000028687 0.000041026 46 6 0.000042528 0.000076044 0.000209648 47 1 -0.000024820 -0.000050891 -0.000183035 48 1 0.000016216 0.000022415 -0.000004560 49 6 -0.000151616 0.000058588 -0.000016963 50 6 0.000140369 -0.000180822 0.000071171 51 1 -0.000021192 -0.000016701 -0.000071183 52 1 -0.000029719 0.000111223 -0.000029916 53 1 -0.000018271 0.000045293 -0.000025310 54 6 -0.000063412 0.000066654 -0.000118049 55 1 0.000034496 0.000007645 0.000126392 56 6 -0.000031957 -0.000067776 0.000019095 57 1 -0.000029790 -0.000000435 0.000026244 58 1 0.000014789 0.000003346 0.000025932 59 17 0.000002509 -0.000046991 0.000016003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116975 RMS 0.000212040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt257 Step number 1 out of a maximum of 20 Point Number: 257 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14117 NET REACTION COORDINATE UP TO THIS POINT = 35.84712 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.193871 0.144682 0.067328 2 6 0 -2.639976 0.206720 -0.563885 3 6 0 -2.173783 -1.140971 -0.329014 4 6 0 -2.762575 -2.213502 -1.128800 5 6 0 -4.234325 -2.329570 -0.573319 6 6 0 -4.931665 -0.988058 -0.650516 7 1 0 -2.855319 0.334588 -1.630183 8 1 0 -2.829680 -1.943290 -2.185547 9 1 0 -2.243126 -3.165873 -1.010955 10 1 0 -4.734904 -3.083555 -1.185638 11 1 0 -4.207951 -2.717048 0.448889 12 1 0 -5.078198 -0.711786 -1.701869 13 6 0 -4.851636 1.480671 -0.281359 14 1 0 -4.766996 1.717151 -1.344978 15 1 0 -5.915311 1.396335 -0.039289 16 1 0 -4.450449 2.312277 0.299719 17 6 0 -4.183329 -0.038902 1.582931 18 1 0 -3.605701 0.742908 2.081195 19 1 0 -5.212605 0.033635 1.943994 20 1 0 -3.796221 -1.007459 1.907590 21 6 0 -1.279724 -1.505003 0.777713 22 1 0 -0.283533 -1.631384 0.323595 23 1 0 -1.189261 -0.746316 1.553670 24 1 0 -1.531833 -2.482385 1.198516 25 6 0 -1.792699 1.367180 -0.048639 26 1 0 -2.381840 2.281321 -0.132447 27 1 0 -1.555298 1.254894 1.012579 28 6 0 -0.491873 1.540194 -0.853024 29 1 0 0.119640 0.636424 -0.772081 30 1 0 -0.749588 1.643793 -1.915404 31 6 0 1.430846 2.687413 0.294004 32 1 0 1.917901 3.633765 0.528407 33 6 0 0.299669 2.753302 -0.425305 34 6 0 -0.251435 4.077720 -0.881156 35 1 0 -1.272251 4.250227 -0.520463 36 1 0 0.363460 4.907770 -0.529036 37 1 0 -0.289839 4.128992 -1.975691 38 6 0 2.159287 1.479411 0.797694 39 1 0 1.593873 0.557848 0.623811 40 7 0 -8.082572 -0.948210 0.774155 41 1 0 -8.672481 -1.188855 -0.017161 42 1 0 -8.221186 -1.677422 1.466284 43 1 0 -8.473515 -0.099804 1.171917 44 1 0 -5.933002 -1.061247 -0.200008 45 1 0 2.276066 1.569601 1.884562 46 6 0 3.550657 1.340518 0.147891 47 1 0 3.427076 1.270616 -0.937315 48 1 0 4.115296 2.262586 0.339237 49 6 0 4.350371 0.162703 0.647558 50 6 0 4.794690 0.234068 2.080867 51 1 0 3.942831 0.193408 2.768316 52 1 0 5.481015 -0.565009 2.358847 53 1 0 5.304248 1.185428 2.267692 54 6 0 4.641573 -0.842594 -0.194747 55 1 0 4.307785 -0.760427 -1.227416 56 6 0 5.428399 -2.066943 0.108911 57 1 0 4.928899 -2.963488 -0.260712 58 1 0 5.637841 -2.196593 1.168520 59 17 0 7.033639 -2.038593 -0.731052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3855126 0.0785442 0.0697823 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.2246313111 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000114 -0.000058 -0.000061 Rot= 1.000000 0.000010 0.000003 0.000012 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96705943 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12891079D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74124222D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093907 0.000067988 0.000029895 2 6 -0.000034330 -0.000098599 0.000071071 3 6 -0.000003284 0.000152126 -0.000145190 4 6 -0.000064935 0.000029242 -0.000140303 5 6 -0.000046862 0.000064722 -0.000089403 6 6 0.000310125 -0.000131352 -0.000219275 7 1 -0.000002655 0.000019002 -0.000039197 8 1 0.000021876 -0.000019999 0.000096616 9 1 0.000013004 -0.000024161 -0.000011277 10 1 0.000008172 0.000015124 0.000002425 11 1 0.000024977 -0.000010568 0.000056787 12 1 0.000000696 0.000013667 0.000021950 13 6 0.000061750 0.000138522 0.000150520 14 1 -0.000085368 -0.000009855 -0.000028299 15 1 0.000045695 0.000025673 -0.000002620 16 1 -0.000065931 -0.000149537 -0.000082759 17 6 -0.000069610 0.000039925 0.000054832 18 1 0.000004781 0.000051009 0.000032072 19 1 0.000027473 0.000015507 -0.000024781 20 1 0.000049012 -0.000102150 -0.000026553 21 6 -0.000447244 0.000237803 0.000817152 22 1 0.000539274 0.000041792 -0.000234297 23 1 0.000021852 -0.000392731 -0.000425907 24 1 -0.000024678 0.000080910 -0.000034778 25 6 -0.000081150 -0.000117152 -0.000109020 26 1 -0.000018977 0.000007348 -0.000002231 27 1 0.000037123 -0.000024437 0.000105935 28 6 0.000109041 0.000089732 0.000012397 29 1 -0.000000517 -0.000004085 0.000003042 30 1 -0.000009788 0.000008372 -0.000060393 31 6 -0.000178178 0.000101128 -0.000099978 32 1 0.000021640 0.000010198 0.000014809 33 6 0.000044817 -0.000046977 -0.000029740 34 6 -0.000031019 0.000112324 -0.000055111 35 1 0.000262520 -0.000028517 -0.000058905 36 1 -0.000107438 -0.000095936 -0.000037550 37 1 -0.000057272 -0.000023046 0.000165017 38 6 0.000026328 -0.000096246 0.000078968 39 1 0.000022267 0.000036597 -0.000013456 40 7 -0.000641552 0.000136221 -0.000354064 41 1 0.000478093 0.000207366 0.000694386 42 1 0.000000883 0.000055703 -0.000100260 43 1 0.000188764 -0.000373710 -0.000187244 44 1 -0.000245249 -0.000010930 0.000127693 45 1 0.000003596 0.000032299 0.000002553 46 6 -0.000066609 -0.000006447 -0.000111452 47 1 0.000043638 0.000002675 0.000204993 48 1 -0.000003688 -0.000009935 -0.000016725 49 6 0.000046709 0.000024577 0.000029366 50 6 -0.000079804 0.000133385 -0.000090628 51 1 0.000032545 -0.000008888 0.000066607 52 1 0.000030133 0.000025433 0.000031038 53 1 -0.000097257 -0.000066850 -0.000017500 54 6 0.000048174 -0.000046562 0.000069068 55 1 -0.000023029 -0.000039219 -0.000043556 56 6 -0.000099202 -0.000032551 0.000019135 57 1 -0.000002307 -0.000008877 0.000012520 58 1 -0.000034186 0.000035278 -0.000063179 59 17 0.000003256 -0.000032332 -0.000015217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817152 RMS 0.000151806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt258 Step number 1 out of a maximum of 20 Point Number: 258 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13699 NET REACTION COORDINATE UP TO THIS POINT = 35.98411 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.191783 0.143830 0.067552 2 6 0 -2.639089 0.206613 -0.565410 3 6 0 -2.172145 -1.141035 -0.332182 4 6 0 -2.761007 -2.212919 -1.132778 5 6 0 -4.232058 -2.329864 -0.575838 6 6 0 -4.929951 -0.988696 -0.650632 7 1 0 -2.855338 0.335415 -1.631466 8 1 0 -2.828867 -1.941603 -2.188946 9 1 0 -2.240952 -3.165238 -1.016385 10 1 0 -4.733032 -3.083462 -1.188151 11 1 0 -4.204047 -2.718313 0.446147 12 1 0 -5.077956 -0.710991 -1.701147 13 6 0 -4.850827 1.480049 -0.279061 14 1 0 -4.767869 1.717613 -1.342648 15 1 0 -5.914084 1.394597 -0.036077 16 1 0 -4.449724 2.310907 0.302223 17 6 0 -4.179913 -0.040812 1.583163 18 1 0 -3.600391 0.739737 2.081406 19 1 0 -5.208625 0.033683 1.945265 20 1 0 -3.794035 -1.010454 1.906486 21 6 0 -1.277091 -1.505626 0.773879 22 1 0 -0.279930 -1.628267 0.317338 23 1 0 -1.186206 -0.748373 1.549475 24 1 0 -1.527041 -2.483993 1.193162 25 6 0 -1.791544 1.366568 -0.050192 26 1 0 -2.380991 2.280777 -0.133067 27 1 0 -1.553268 1.253774 1.011042 28 6 0 -0.490864 1.540630 -0.855199 29 1 0 0.121102 0.637073 -0.774405 30 1 0 -0.749044 1.644056 -1.917651 31 6 0 1.430250 2.688858 0.293107 32 1 0 1.917193 3.635357 0.527242 33 6 0 0.300215 2.754020 -0.427823 34 6 0 -0.251202 4.078146 -0.883623 35 1 0 -1.265724 4.256358 -0.510558 36 1 0 0.370662 4.907305 -0.543628 37 1 0 -0.303859 4.124465 -1.977115 38 6 0 2.157894 1.481228 0.799317 39 1 0 1.592212 0.559774 0.626220 40 7 0 -8.079274 -0.946464 0.781123 41 1 0 -8.670776 -1.183722 -0.008396 42 1 0 -8.215754 -1.677348 1.471565 43 1 0 -8.467774 -0.099475 1.182365 44 1 0 -5.931105 -1.062784 -0.198487 45 1 0 2.274028 1.573133 1.886116 46 6 0 3.549148 1.341111 0.149987 47 1 0 3.425998 1.271551 -0.934807 48 1 0 4.114337 2.262774 0.341336 49 6 0 4.348094 0.162894 0.649565 50 6 0 4.792222 0.235114 2.082709 51 1 0 3.940447 0.199842 2.770751 52 1 0 5.474850 -0.566768 2.362742 53 1 0 5.306222 1.184320 2.267771 54 6 0 4.638312 -0.842910 -0.192653 55 1 0 4.304084 -0.760878 -1.225265 56 6 0 5.424481 -2.067674 0.110270 57 1 0 4.924587 -2.963981 -0.259257 58 1 0 5.634134 -2.197449 1.169682 59 17 0 7.029964 -2.039684 -0.730356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3852104 0.0786138 0.0698388 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.4371913817 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000159 0.000035 0.000044 Rot= 1.000000 0.000038 -0.000011 0.000013 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706644 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12835906D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74180013D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042688 0.000098652 0.000042447 2 6 -0.000004477 -0.000062814 -0.000005199 3 6 0.000077341 0.000026353 0.000007239 4 6 0.000056419 -0.000031255 0.000026312 5 6 0.000017883 -0.000011108 0.000083651 6 6 -0.000050164 -0.000026112 0.000119554 7 1 -0.000014396 0.000010510 -0.000008061 8 1 -0.000009983 0.000018871 -0.000052571 9 1 -0.000033455 0.000017595 -0.000009358 10 1 -0.000026325 -0.000022583 -0.000027712 11 1 -0.000007313 0.000013173 -0.000050782 12 1 -0.000034496 0.000016059 -0.000128722 13 6 0.000045527 -0.000207916 -0.000104265 14 1 -0.000044027 -0.000014552 0.000016780 15 1 -0.000024963 0.000013426 0.000039368 16 1 0.000062950 0.000096017 0.000079851 17 6 0.000045595 0.000019996 -0.000008245 18 1 -0.000008881 0.000000639 -0.000000713 19 1 0.000003232 -0.000042317 -0.000011364 20 1 0.000004407 -0.000016573 -0.000015095 21 6 0.000241886 -0.000158006 -0.000377502 22 1 -0.000248369 -0.000010275 0.000132758 23 1 -0.000015439 0.000159032 0.000208922 24 1 0.000029495 -0.000000994 -0.000013089 25 6 0.000069850 0.000143819 0.000024167 26 1 0.000044414 -0.000049764 0.000006103 27 1 -0.000006866 -0.000004775 -0.000052607 28 6 -0.000046772 -0.000052026 -0.000024041 29 1 -0.000009304 0.000036054 -0.000010646 30 1 0.000014299 -0.000006535 0.000054071 31 6 0.000006996 0.000022374 0.000010619 32 1 0.000009309 0.000000695 -0.000004166 33 6 -0.000006092 -0.000028954 -0.000005185 34 6 0.000114090 -0.000133870 0.000012478 35 1 -0.000276868 0.000022730 0.000098667 36 1 0.000146921 0.000160693 0.000111709 37 1 -0.000020172 -0.000018190 -0.000247367 38 6 -0.000068171 0.000012298 0.000003485 39 1 -0.000015163 -0.000011759 0.000008599 40 7 0.000221503 0.000050341 0.000141841 41 1 -0.000131415 -0.000105526 -0.000136935 42 1 -0.000035833 -0.000098753 -0.000022749 43 1 -0.000021351 0.000176062 0.000067869 44 1 0.000071245 0.000020182 -0.000037547 45 1 0.000004656 0.000013517 -0.000020585 46 6 0.000040777 0.000046475 0.000051872 47 1 -0.000023895 -0.000033426 -0.000103443 48 1 0.000029699 0.000020267 0.000007710 49 6 -0.000032532 -0.000041949 0.000021168 50 6 0.000094614 -0.000161782 0.000112489 51 1 0.000041768 -0.000007996 -0.000060432 52 1 -0.000048607 0.000143087 -0.000025256 53 1 -0.000059538 -0.000003279 -0.000026805 54 6 -0.000017165 0.000048240 0.000016454 55 1 -0.000019585 0.000016954 0.000000753 56 6 0.000046526 -0.000005492 0.000009761 57 1 0.000000278 -0.000018529 -0.000026423 58 1 0.000028506 0.000008310 0.000029797 59 17 -0.000165882 -0.000045311 0.000070369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377502 RMS 0.000080782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt259 Step number 1 out of a maximum of 20 Point Number: 259 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13734 NET REACTION COORDINATE UP TO THIS POINT = 36.12145 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.191209 0.142152 0.066622 2 6 0 -2.638490 0.206992 -0.566932 3 6 0 -2.170451 -1.140700 -0.335500 4 6 0 -2.759283 -2.212417 -1.136296 5 6 0 -4.229710 -2.331392 -0.577297 6 6 0 -4.928733 -0.990799 -0.651403 7 1 0 -2.855728 0.336922 -1.632658 8 1 0 -2.829363 -1.939853 -2.192215 9 1 0 -2.238355 -3.164307 -1.021952 10 1 0 -4.730607 -3.085290 -1.189527 11 1 0 -4.200279 -2.720107 0.444406 12 1 0 -5.078130 -0.713331 -1.702334 13 6 0 -4.852360 1.476950 -0.278879 14 1 0 -4.780688 1.709741 -1.344170 15 1 0 -5.913222 1.393191 -0.024486 16 1 0 -4.445056 2.310406 0.294869 17 6 0 -4.177941 -0.043611 1.582048 18 1 0 -3.606138 0.742122 2.080979 19 1 0 -5.207540 0.019958 1.943889 20 1 0 -3.782746 -1.009657 1.904533 21 6 0 -1.274628 -1.505727 0.769644 22 1 0 -0.278055 -1.627184 0.314681 23 1 0 -1.186115 -0.749082 1.547544 24 1 0 -1.523717 -2.484959 1.187537 25 6 0 -1.791011 1.367082 -0.050793 26 1 0 -2.380131 2.281338 -0.132849 27 1 0 -1.552476 1.253192 1.010063 28 6 0 -0.490828 1.541712 -0.855968 29 1 0 0.121650 0.638504 -0.776213 30 1 0 -0.749398 1.645841 -1.918055 31 6 0 1.430639 2.690729 0.291363 32 1 0 1.917671 3.637341 0.524746 33 6 0 0.299866 2.755481 -0.428494 34 6 0 -0.254051 4.079813 -0.881217 35 1 0 -1.265355 4.259155 -0.497674 36 1 0 0.372119 4.909144 -0.547981 37 1 0 -0.317869 4.124573 -1.974836 38 6 0 2.158061 1.483349 0.798172 39 1 0 1.592053 0.561866 0.625880 40 7 0 -8.074825 -0.942105 0.787681 41 1 0 -8.672438 -1.179221 0.001821 42 1 0 -8.212148 -1.670759 1.480475 43 1 0 -8.457480 -0.091569 1.188532 44 1 0 -5.929170 -1.065639 -0.198658 45 1 0 2.273794 1.576046 1.884875 46 6 0 3.549803 1.342254 0.149811 47 1 0 3.427035 1.271452 -0.935405 48 1 0 4.115670 2.263653 0.340833 49 6 0 4.347543 0.163564 0.650805 50 6 0 4.792465 0.236351 2.083801 51 1 0 3.940216 0.204111 2.771287 52 1 0 5.472998 -0.566701 2.364664 53 1 0 5.308568 1.184851 2.267625 54 6 0 4.636413 -0.843172 -0.190648 55 1 0 4.301673 -0.761429 -1.223169 56 6 0 5.422144 -2.068320 0.113038 57 1 0 4.921313 -2.964755 -0.255237 58 1 0 5.632919 -2.197171 1.172546 59 17 0 7.026087 -2.042066 -0.729157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3849216 0.0786663 0.0698738 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.5487686432 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000080 0.000074 0.000059 Rot= 1.000000 0.000029 -0.000015 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96706838 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11798922D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74137813D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064696 -0.000037640 0.000030555 2 6 -0.000042600 -0.000008326 0.000011844 3 6 0.000008533 0.000090187 -0.000096022 4 6 -0.000104742 0.000121508 -0.000146448 5 6 0.000051935 0.000006462 -0.000113538 6 6 0.000068856 -0.000037245 -0.000243422 7 1 0.000018415 0.000011582 -0.000015423 8 1 0.000004993 -0.000033928 0.000079087 9 1 0.000040991 -0.000064043 0.000028252 10 1 0.000023781 0.000022731 0.000022933 11 1 0.000012237 -0.000001660 0.000029724 12 1 0.000055144 -0.000038401 0.000205629 13 6 -0.000098709 0.000103638 0.000142027 14 1 0.000059480 0.000021945 -0.000079486 15 1 0.000037708 0.000015704 -0.000009080 16 1 -0.000039358 -0.000057476 -0.000025655 17 6 -0.000019938 0.000023793 -0.000004633 18 1 0.000014080 -0.000003781 0.000021875 19 1 0.000039443 0.000036151 -0.000019820 20 1 0.000012898 -0.000061929 0.000019875 21 6 -0.000389745 0.000246949 0.000581413 22 1 0.000451834 0.000019082 -0.000202597 23 1 0.000041458 -0.000302993 -0.000310662 24 1 -0.000018564 0.000009300 -0.000004048 25 6 -0.000031189 -0.000172552 -0.000086886 26 1 -0.000061142 0.000008426 -0.000003941 27 1 0.000004051 -0.000003985 0.000083257 28 6 0.000064115 0.000113145 0.000032441 29 1 0.000010533 0.000003346 0.000025525 30 1 -0.000011587 -0.000006368 -0.000070360 31 6 -0.000045517 0.000023288 -0.000050582 32 1 0.000002694 0.000011719 0.000024854 33 6 0.000008871 0.000033268 0.000007716 34 6 -0.000180607 0.000007140 -0.000106056 35 1 0.000192661 0.000010770 -0.000121480 36 1 -0.000061671 -0.000103426 -0.000011779 37 1 0.000027329 0.000015208 0.000198926 38 6 0.000021952 -0.000026362 -0.000020647 39 1 0.000029587 0.000022809 -0.000020004 40 7 -0.000343341 0.000169578 -0.000111477 41 1 0.000247754 0.000122230 0.000246789 42 1 0.000012727 0.000018487 0.000028216 43 1 0.000119136 -0.000284830 -0.000100085 44 1 -0.000130748 0.000008066 0.000045715 45 1 0.000010516 0.000021706 0.000041584 46 6 -0.000032857 -0.000079932 -0.000106697 47 1 0.000038678 0.000028616 0.000190094 48 1 -0.000030172 -0.000015271 -0.000020507 49 6 0.000031148 0.000041647 -0.000009453 50 6 -0.000075850 0.000128342 -0.000053186 51 1 0.000058229 -0.000021428 0.000038716 52 1 0.000028473 0.000043943 0.000016389 53 1 -0.000099587 -0.000107424 -0.000034445 54 6 0.000030246 -0.000064363 0.000045814 55 1 0.000020497 -0.000040869 0.000024084 56 6 -0.000159469 -0.000010297 0.000066627 57 1 0.000001191 0.000035082 0.000038777 58 1 -0.000042933 0.000030789 -0.000100000 59 17 0.000053455 -0.000042107 -0.000030317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581413 RMS 0.000109199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt260 Step number 1 out of a maximum of 20 Point Number: 260 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14479 NET REACTION COORDINATE UP TO THIS POINT = 36.26623 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.189133 0.140963 0.067702 2 6 0 -2.637878 0.206812 -0.568522 3 6 0 -2.168969 -1.140992 -0.339251 4 6 0 -2.758607 -2.211953 -1.140376 5 6 0 -4.227914 -2.331658 -0.579342 6 6 0 -4.927492 -0.991275 -0.650773 7 1 0 -2.856117 0.337794 -1.633853 8 1 0 -2.829737 -1.938596 -2.195848 9 1 0 -2.237191 -3.163939 -1.027138 10 1 0 -4.729538 -3.085209 -1.191164 11 1 0 -4.196579 -2.721361 0.442117 12 1 0 -5.077598 -0.712367 -1.700644 13 6 0 -4.851255 1.476488 -0.275358 14 1 0 -4.776785 1.712199 -1.340045 15 1 0 -5.912421 1.390882 -0.023580 16 1 0 -4.445868 2.308689 0.301365 17 6 0 -4.173391 -0.046119 1.582853 18 1 0 -3.600825 0.739387 2.081395 19 1 0 -5.202478 0.017797 1.945948 20 1 0 -3.777871 -1.012420 1.904618 21 6 0 -1.271162 -1.507247 0.764121 22 1 0 -0.274890 -1.628440 0.305378 23 1 0 -1.179489 -0.751420 1.541125 24 1 0 -1.519764 -2.486574 1.182076 25 6 0 -1.790429 1.366254 -0.052055 26 1 0 -2.380433 2.280280 -0.132698 27 1 0 -1.551224 1.251682 1.008749 28 6 0 -0.490662 1.542635 -0.857911 29 1 0 0.122412 0.639696 -0.778984 30 1 0 -0.749991 1.647090 -1.919951 31 6 0 1.429083 2.691807 0.291758 32 1 0 1.915342 3.638545 0.526464 33 6 0 0.299393 2.756443 -0.429750 34 6 0 -0.253244 4.080205 -0.885162 35 1 0 -1.268911 4.256525 -0.512860 36 1 0 0.367228 4.910267 -0.543561 37 1 0 -0.305144 4.126980 -1.979102 38 6 0 2.156304 1.484358 0.798899 39 1 0 1.590488 0.562968 0.625929 40 7 0 -8.071936 -0.939076 0.793867 41 1 0 -8.668734 -1.169598 0.006132 42 1 0 -8.209122 -1.672769 1.481489 43 1 0 -8.453620 -0.091667 1.200907 44 1 0 -5.927754 -1.066334 -0.197071 45 1 0 2.271445 1.577003 1.885783 46 6 0 3.548340 1.343233 0.151153 47 1 0 3.426221 1.273234 -0.933725 48 1 0 4.114124 2.264517 0.342722 49 6 0 4.345789 0.164384 0.652049 50 6 0 4.791724 0.238153 2.084558 51 1 0 3.940303 0.210694 2.773259 52 1 0 5.469437 -0.567050 2.366619 53 1 0 5.311835 1.184743 2.265996 54 6 0 4.633299 -0.843196 -0.188953 55 1 0 4.298375 -0.761859 -1.221365 56 6 0 5.417894 -2.068788 0.114696 57 1 0 4.916434 -2.964779 -0.253507 58 1 0 5.628413 -2.197749 1.174017 59 17 0 7.022751 -2.043540 -0.727460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3846584 0.0787315 0.0699250 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.7458875141 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000193 0.000029 -0.000047 Rot= 1.000000 0.000035 -0.000007 0.000016 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707502 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12642496D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74184578D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010060 0.000088847 -0.000067416 2 6 0.000021935 -0.000142142 0.000057513 3 6 0.000081093 0.000049599 0.000037269 4 6 0.000053858 -0.000041286 -0.000017718 5 6 -0.000000664 -0.000043941 0.000114476 6 6 -0.000013252 -0.000008619 0.000116806 7 1 -0.000042424 0.000020810 -0.000041670 8 1 -0.000021784 -0.000008641 -0.000026639 9 1 -0.000032000 0.000039430 -0.000025269 10 1 -0.000028488 -0.000026682 -0.000040328 11 1 -0.000005316 0.000033662 -0.000067796 12 1 -0.000030066 0.000035423 -0.000139325 13 6 0.000122667 -0.000105045 -0.000066491 14 1 -0.000038837 0.000001055 0.000059131 15 1 -0.000054808 0.000012382 0.000005680 16 1 0.000001627 -0.000020897 0.000029045 17 6 -0.000001462 0.000028387 0.000054131 18 1 -0.000000661 -0.000040572 0.000007750 19 1 0.000009993 0.000002116 0.000022446 20 1 -0.000028151 -0.000000705 -0.000044436 21 6 0.000188190 -0.000090537 -0.000325583 22 1 -0.000230965 -0.000005125 0.000128992 23 1 0.000020433 0.000121088 0.000169331 24 1 0.000035588 0.000014292 -0.000031926 25 6 0.000071413 0.000131373 0.000027079 26 1 0.000042910 -0.000043769 0.000000555 27 1 0.000000243 -0.000012145 -0.000028929 28 6 -0.000043236 -0.000034597 -0.000036009 29 1 -0.000004049 0.000021859 0.000008233 30 1 0.000022953 0.000006109 0.000033570 31 6 0.000002367 0.000061453 0.000014644 32 1 0.000005343 -0.000017388 -0.000009004 33 6 -0.000035516 -0.000022781 -0.000020307 34 6 -0.000023882 0.000047457 -0.000054208 35 1 0.000020756 -0.000005486 -0.000005243 36 1 -0.000011384 -0.000030404 -0.000009531 37 1 0.000016810 0.000014861 0.000036696 38 6 0.000007949 0.000017759 0.000045390 39 1 -0.000003172 -0.000012777 0.000003149 40 7 0.000130891 -0.000095779 0.000143811 41 1 -0.000048302 -0.000036399 -0.000042964 42 1 -0.000014475 0.000069012 -0.000106925 43 1 -0.000034064 0.000086000 0.000060226 44 1 0.000049556 -0.000021183 0.000002111 45 1 -0.000000474 -0.000008760 -0.000038561 46 6 0.000018660 0.000025105 0.000100745 47 1 -0.000014029 -0.000029505 -0.000105407 48 1 -0.000006848 0.000006493 0.000004907 49 6 -0.000051941 -0.000006840 0.000001148 50 6 0.000051367 -0.000076600 0.000036774 51 1 0.000016312 -0.000018060 -0.000019244 52 1 -0.000017234 0.000099729 -0.000015187 53 1 -0.000055498 -0.000006655 -0.000019531 54 6 0.000004495 0.000035204 0.000032471 55 1 -0.000031198 0.000007021 -0.000019909 56 6 0.000067023 0.000011850 -0.000027927 57 1 0.000019714 -0.000017053 -0.000027415 58 1 0.000025121 0.000009891 0.000038453 59 17 -0.000195149 -0.000067898 0.000088367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325583 RMS 0.000062306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt261 Step number 1 out of a maximum of 20 Point Number: 261 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14041 NET REACTION COORDINATE UP TO THIS POINT = 36.40664 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187551 0.140026 0.066976 2 6 0 -2.635626 0.206279 -0.569194 3 6 0 -2.167185 -1.141473 -0.340771 4 6 0 -2.757402 -2.212039 -1.142457 5 6 0 -4.227259 -2.332255 -0.582288 6 6 0 -4.926405 -0.991343 -0.652022 7 1 0 -2.855429 0.337571 -1.634258 8 1 0 -2.828615 -1.938178 -2.197881 9 1 0 -2.236099 -3.163889 -1.030222 10 1 0 -4.728897 -3.084617 -1.195866 11 1 0 -4.196864 -2.723437 0.438325 12 1 0 -5.078649 -0.711456 -1.701989 13 6 0 -4.848275 1.476085 -0.274601 14 1 0 -4.768558 1.716296 -1.337568 15 1 0 -5.911016 1.389337 -0.028838 16 1 0 -4.445952 2.305729 0.307844 17 6 0 -4.172164 -0.049048 1.582112 18 1 0 -3.593005 0.731155 2.081379 19 1 0 -5.200132 0.021591 1.946885 20 1 0 -3.783313 -1.018877 1.900902 21 6 0 -1.269275 -1.508220 0.761960 22 1 0 -0.274295 -1.632987 0.303940 23 1 0 -1.175946 -0.751724 1.538969 24 1 0 -1.519845 -2.486524 1.180958 25 6 0 -1.788514 1.366485 -0.052732 26 1 0 -2.378985 2.280063 -0.132425 27 1 0 -1.548173 1.251293 1.007518 28 6 0 -0.489673 1.543968 -0.859588 29 1 0 0.124027 0.641403 -0.781459 30 1 0 -0.749538 1.649139 -1.921274 31 6 0 1.427869 2.693906 0.293074 32 1 0 1.913615 3.640623 0.528430 33 6 0 0.299550 2.758151 -0.430707 34 6 0 -0.251443 4.081720 -0.888965 35 1 0 -1.272253 4.254592 -0.528556 36 1 0 0.363202 4.912505 -0.538294 37 1 0 -0.290125 4.130812 -1.983600 38 6 0 2.155108 1.486315 0.800366 39 1 0 1.589462 0.564833 0.626792 40 7 0 -8.067336 -0.939760 0.800955 41 1 0 -8.664549 -1.163399 0.011300 42 1 0 -8.204457 -1.679998 1.481492 43 1 0 -8.449866 -0.096089 1.216506 44 1 0 -5.925556 -1.067217 -0.196117 45 1 0 2.269797 1.578105 1.887143 46 6 0 3.547350 1.345642 0.152876 47 1 0 3.425291 1.276016 -0.932518 48 1 0 4.113000 2.266826 0.345265 49 6 0 4.344318 0.166165 0.653099 50 6 0 4.792002 0.239706 2.085113 51 1 0 3.940821 0.215835 2.774328 52 1 0 5.467145 -0.567501 2.367274 53 1 0 5.315470 1.184819 2.265216 54 6 0 4.630249 -0.841746 -0.188012 55 1 0 4.294101 -0.760182 -1.220181 56 6 0 5.413635 -2.068434 0.115598 57 1 0 4.910789 -2.963756 -0.252588 58 1 0 5.623984 -2.197662 1.175111 59 17 0 7.017412 -2.046548 -0.726550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3841532 0.0788088 0.0699787 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1937.8797857391 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000184 0.000019 -0.000028 Rot= 1.000000 0.000027 -0.000000 0.000010 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96707672 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12961039D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74248265D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038110 -0.000050740 0.000177249 2 6 -0.000120388 0.000057498 -0.000061247 3 6 -0.000003725 0.000052719 -0.000119215 4 6 -0.000143697 0.000150121 -0.000034010 5 6 0.000078305 0.000060547 -0.000215131 6 6 -0.000063414 -0.000081447 -0.000225828 7 1 0.000049580 0.000031110 0.000009211 8 1 0.000018409 0.000022179 0.000032279 9 1 0.000048599 -0.000123712 0.000038271 10 1 0.000020703 0.000051167 0.000040409 11 1 0.000031842 -0.000034117 0.000086593 12 1 0.000057118 -0.000058503 0.000259515 13 6 -0.000141866 0.000017229 0.000120068 14 1 -0.000016689 0.000033717 -0.000151799 15 1 0.000109110 0.000016156 0.000029544 16 1 -0.000007416 0.000051216 0.000010226 17 6 0.000160758 0.000049774 -0.000103717 18 1 -0.000028099 -0.000021048 0.000003053 19 1 -0.000045421 -0.000001614 -0.000042416 20 1 0.000033814 -0.000060033 0.000064253 21 6 -0.000215981 0.000135821 0.000391518 22 1 0.000343306 0.000009092 -0.000163933 23 1 -0.000002803 -0.000160500 -0.000148207 24 1 -0.000022519 -0.000051530 0.000025730 25 6 -0.000023800 -0.000206571 -0.000147486 26 1 -0.000052784 0.000041038 0.000005045 27 1 0.000019408 -0.000011999 0.000106334 28 6 0.000046670 0.000042267 0.000024149 29 1 0.000004785 0.000010772 -0.000003101 30 1 -0.000014178 -0.000007059 -0.000042661 31 6 -0.000001733 -0.000076300 -0.000023091 32 1 0.000024499 0.000044063 0.000019575 33 6 0.000014665 -0.000001557 0.000011866 34 6 -0.000074882 0.000063180 -0.000124570 35 1 0.000207324 -0.000026995 -0.000049140 36 1 -0.000085465 -0.000082658 -0.000032506 37 1 -0.000029119 0.000008080 0.000181073 38 6 -0.000107808 -0.000013091 -0.000101182 39 1 0.000020006 0.000036640 -0.000010914 40 7 -0.000185573 0.000288720 0.000209372 41 1 0.000025346 0.000054607 0.000057926 42 1 0.000013811 0.000043214 -0.000035263 43 1 0.000178518 -0.000367687 -0.000188619 44 1 -0.000012092 0.000044800 -0.000051967 45 1 0.000020509 0.000047979 0.000093061 46 6 -0.000051684 -0.000038025 -0.000170695 47 1 0.000029920 0.000030442 0.000200635 48 1 0.000009530 -0.000009446 -0.000024189 49 6 0.000036724 0.000020720 0.000025628 50 6 -0.000048712 0.000028952 0.000021259 51 1 0.000073266 -0.000018022 -0.000006879 52 1 0.000008796 0.000070150 0.000007280 53 1 -0.000089770 -0.000063224 -0.000030179 54 6 -0.000013085 -0.000040880 -0.000009216 55 1 0.000040931 -0.000032965 0.000071062 56 6 -0.000226337 -0.000029961 0.000083592 57 1 -0.000028065 0.000027157 0.000053687 58 1 -0.000026215 0.000027725 -0.000078526 59 17 0.000118957 0.000000832 -0.000063776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391518 RMS 0.000098850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt262 Step number 1 out of a maximum of 20 Point Number: 262 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14672 NET REACTION COORDINATE UP TO THIS POINT = 36.55337 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.185149 0.139052 0.068072 2 6 0 -2.635247 0.206742 -0.570973 3 6 0 -2.165386 -1.141161 -0.344689 4 6 0 -2.755992 -2.211015 -1.146705 5 6 0 -4.224425 -2.332159 -0.584050 6 6 0 -4.924376 -0.991829 -0.651547 7 1 0 -2.855593 0.339381 -1.635668 8 1 0 -2.828573 -1.936106 -2.201664 9 1 0 -2.233931 -3.162935 -1.035770 10 1 0 -4.726769 -3.084651 -1.196586 11 1 0 -4.191469 -2.723885 0.436572 12 1 0 -5.076378 -0.710652 -1.700462 13 6 0 -4.848176 1.475388 -0.270815 14 1 0 -4.772649 1.715258 -1.334582 15 1 0 -5.909466 1.387791 -0.020280 16 1 0 -4.443992 2.305761 0.309401 17 6 0 -4.166876 -0.051298 1.582700 18 1 0 -3.592271 0.732372 2.081687 19 1 0 -5.195343 0.013505 1.947762 20 1 0 -3.772178 -1.018709 1.902012 21 6 0 -1.265487 -1.508953 0.756492 22 1 0 -0.270403 -1.631117 0.295577 23 1 0 -1.171687 -0.753866 1.534229 24 1 0 -1.514252 -2.488540 1.174004 25 6 0 -1.787578 1.365800 -0.054171 26 1 0 -2.378429 2.279491 -0.132509 27 1 0 -1.546726 1.249833 1.006129 28 6 0 -0.489090 1.544475 -0.861508 29 1 0 0.125185 0.642243 -0.784145 30 1 0 -0.749639 1.649788 -1.923132 31 6 0 1.427257 2.695133 0.292363 32 1 0 1.912647 3.642107 0.528003 33 6 0 0.299669 2.758865 -0.432528 34 6 0 -0.251499 4.082025 -0.891508 35 1 0 -1.271182 4.255442 -0.529596 36 1 0 0.363489 4.912752 -0.542152 37 1 0 -0.291984 4.130564 -1.985622 38 6 0 2.153494 1.487859 0.801039 39 1 0 1.587432 0.566612 0.628258 40 7 0 -8.063886 -0.938115 0.806290 41 1 0 -8.664004 -1.159204 0.018154 42 1 0 -8.199633 -1.678522 1.486530 43 1 0 -8.443761 -0.095121 1.223782 44 1 0 -5.923498 -1.067970 -0.195967 45 1 0 2.268232 1.580980 1.887956 46 6 0 3.545634 1.345821 0.153696 47 1 0 3.423564 1.275892 -0.931197 48 1 0 4.111876 2.266847 0.345108 49 6 0 4.341936 0.166431 0.654823 50 6 0 4.790476 0.241285 2.086383 51 1 0 3.939957 0.220740 2.776367 52 1 0 5.463885 -0.567005 2.369611 53 1 0 5.316395 1.185266 2.264364 54 6 0 4.626469 -0.842577 -0.185339 55 1 0 4.290305 -0.761829 -1.217341 56 6 0 5.409077 -2.069262 0.118589 57 1 0 4.905407 -2.964706 -0.248019 58 1 0 5.620752 -2.197675 1.177794 59 17 0 7.013170 -2.047721 -0.725614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3839240 0.0788881 0.0700422 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.1806646742 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000199 0.000044 0.000028 Rot= 1.000000 0.000038 -0.000010 0.000010 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708256 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13000382D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74236609D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000201 0.000139056 -0.000087829 2 6 0.000064139 -0.000144223 0.000047054 3 6 0.000099530 0.000050331 0.000007533 4 6 0.000099459 -0.000062662 -0.000014177 5 6 0.000023354 -0.000084211 0.000144336 6 6 0.000018932 0.000013738 0.000107628 7 1 -0.000041241 0.000013415 -0.000037054 8 1 -0.000012544 0.000016264 -0.000034341 9 1 -0.000052065 0.000034126 -0.000022787 10 1 -0.000032375 -0.000015932 -0.000045611 11 1 -0.000016988 0.000026311 -0.000060528 12 1 -0.000050123 0.000036516 -0.000184263 13 6 0.000166691 -0.000148968 -0.000104401 14 1 -0.000080294 -0.000028075 0.000106866 15 1 -0.000060052 0.000023771 0.000000462 16 1 0.000010390 -0.000029315 0.000031060 17 6 -0.000084935 0.000070135 0.000112869 18 1 0.000004574 -0.000013567 0.000033161 19 1 0.000084873 -0.000016969 -0.000004035 20 1 -0.000018755 -0.000029758 -0.000062663 21 6 0.000118662 -0.000078965 -0.000219130 22 1 -0.000197280 0.000020631 0.000124699 23 1 0.000021218 0.000024298 0.000060256 24 1 0.000045642 0.000061638 -0.000034281 25 6 0.000044195 0.000158181 0.000067278 26 1 0.000060209 -0.000023944 0.000006503 27 1 -0.000002153 -0.000011147 -0.000044649 28 6 -0.000032788 -0.000021375 -0.000037128 29 1 0.000003047 -0.000001163 0.000003745 30 1 0.000017394 0.000005013 0.000028748 31 6 -0.000057962 0.000082873 -0.000006425 32 1 -0.000004885 -0.000034332 -0.000017183 33 6 -0.000030569 0.000014018 -0.000046026 34 6 0.000068920 -0.000020031 0.000076287 35 1 -0.000102680 -0.000000723 0.000036277 36 1 0.000044977 0.000058299 0.000005290 37 1 -0.000006258 -0.000012004 -0.000113983 38 6 0.000040548 0.000003529 0.000088900 39 1 -0.000015691 -0.000020048 0.000005952 40 7 0.000050554 0.000047637 -0.000141835 41 1 0.000048335 -0.000077106 0.000068056 42 1 -0.000045466 -0.000184072 0.000017985 43 1 -0.000018158 0.000234456 0.000101855 44 1 -0.000039729 -0.000019877 0.000028450 45 1 -0.000006325 0.000000061 -0.000069581 46 6 0.000010520 0.000072396 0.000088760 47 1 -0.000010960 -0.000048109 -0.000105216 48 1 0.000000561 -0.000002782 0.000021166 49 6 -0.000018396 0.000024127 0.000042105 50 6 0.000016350 -0.000054448 0.000032958 51 1 0.000006788 -0.000016515 0.000001329 52 1 0.000008072 0.000062221 -0.000003439 53 1 -0.000046541 0.000029279 -0.000006747 54 6 0.000004143 -0.000030982 -0.000005214 55 1 -0.000045130 0.000010908 -0.000057662 56 6 0.000143488 -0.000037995 -0.000015280 57 1 0.000053611 -0.000005499 -0.000043582 58 1 0.000022423 0.000025362 0.000005961 59 17 -0.000271056 -0.000083795 0.000121522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271056 RMS 0.000069846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt263 Step number 1 out of a maximum of 20 Point Number: 263 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13995 NET REACTION COORDINATE UP TO THIS POINT = 36.69332 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.184422 0.137505 0.067265 2 6 0 -2.633944 0.206814 -0.572241 3 6 0 -2.163406 -1.141115 -0.348413 4 6 0 -2.754376 -2.210383 -1.151037 5 6 0 -4.222209 -2.333799 -0.586064 6 6 0 -4.923613 -0.993786 -0.651844 7 1 0 -2.855928 0.340782 -1.636512 8 1 0 -2.829303 -1.933726 -2.205487 9 1 0 -2.231606 -3.161973 -1.042672 10 1 0 -4.724486 -3.085981 -1.199207 11 1 0 -4.187962 -2.726388 0.433940 12 1 0 -5.078304 -0.712587 -1.700927 13 6 0 -4.848375 1.472487 -0.270871 14 1 0 -4.778950 1.710152 -1.335085 15 1 0 -5.908679 1.385837 -0.015277 16 1 0 -4.441356 2.303619 0.306252 17 6 0 -4.164783 -0.053679 1.582112 18 1 0 -3.591955 0.730889 2.081817 19 1 0 -5.192706 0.007226 1.948263 20 1 0 -3.766830 -1.020506 1.899034 21 6 0 -1.262548 -1.509766 0.751462 22 1 0 -0.267998 -1.630660 0.290788 23 1 0 -1.168857 -0.755665 1.530130 24 1 0 -1.510214 -2.489705 1.168089 25 6 0 -1.786897 1.366282 -0.054300 26 1 0 -2.377737 2.279818 -0.131369 27 1 0 -1.545282 1.248973 1.005501 28 6 0 -0.489245 1.545871 -0.862432 29 1 0 0.125696 0.643967 -0.785835 30 1 0 -0.750382 1.651601 -1.923806 31 6 0 1.426523 2.697398 0.291125 32 1 0 1.911902 3.644401 0.526141 33 6 0 0.298827 2.760650 -0.433564 34 6 0 -0.254167 4.083686 -0.890649 35 1 0 -1.270045 4.259751 -0.518967 36 1 0 0.365804 4.914433 -0.549806 37 1 0 -0.305806 4.129317 -1.984600 38 6 0 2.152885 1.490309 0.800962 39 1 0 1.586424 0.568984 0.629311 40 7 0 -8.058921 -0.933600 0.813766 41 1 0 -8.661784 -1.151232 0.027164 42 1 0 -8.194813 -1.676504 1.492345 43 1 0 -8.433828 -0.089408 1.235055 44 1 0 -5.921963 -1.071411 -0.194290 45 1 0 2.267209 1.584768 1.887575 46 6 0 3.545300 1.347057 0.154303 47 1 0 3.423587 1.275700 -0.930873 48 1 0 4.112098 2.267784 0.345481 49 6 0 4.340978 0.167272 0.656314 50 6 0 4.789778 0.243335 2.087717 51 1 0 3.939212 0.226967 2.777674 52 1 0 5.460701 -0.566418 2.372704 53 1 0 5.318355 1.186293 2.263901 54 6 0 4.624738 -0.842714 -0.183277 55 1 0 4.287478 -0.762445 -1.215218 56 6 0 5.407277 -2.069866 0.121118 57 1 0 4.902656 -2.965272 -0.244347 58 1 0 5.619590 -2.197105 1.180359 59 17 0 7.009412 -2.050944 -0.724521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3835193 0.0789463 0.0700811 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.2661007144 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.31D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000114 0.000083 0.000036 Rot= 1.000000 0.000033 -0.000012 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96708549 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12897016D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74272297D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071979 -0.000162002 0.000132409 2 6 -0.000186242 -0.000002304 -0.000027916 3 6 0.000011833 0.000054254 -0.000008404 4 6 -0.000134609 0.000120062 -0.000041436 5 6 0.000036526 0.000122209 -0.000183225 6 6 0.000010345 -0.000155784 -0.000097918 7 1 0.000036832 0.000027833 -0.000001146 8 1 -0.000004222 -0.000025648 0.000038003 9 1 0.000035908 -0.000062739 0.000013961 10 1 -0.000007003 0.000006343 0.000021235 11 1 0.000035639 -0.000024372 0.000058667 12 1 0.000052570 -0.000018227 0.000161682 13 6 -0.000146118 0.000128658 0.000166645 14 1 0.000070377 0.000080654 -0.000168530 15 1 0.000016025 -0.000011305 0.000042394 16 1 -0.000028931 0.000027755 -0.000031710 17 6 0.000205088 -0.000029161 -0.000133008 18 1 0.000012147 -0.000029733 -0.000027597 19 1 -0.000156018 0.000021644 0.000012379 20 1 -0.000015539 -0.000020683 0.000045114 21 6 -0.000073309 0.000060112 0.000035502 22 1 0.000182372 -0.000020036 -0.000098750 23 1 0.000006818 0.000055812 0.000080352 24 1 -0.000028797 -0.000105309 0.000017872 25 6 0.000008745 -0.000226177 -0.000120438 26 1 -0.000064499 0.000046618 -0.000009132 27 1 0.000017068 -0.000010238 0.000064770 28 6 0.000048179 0.000009398 -0.000006257 29 1 -0.000008861 0.000036744 0.000007284 30 1 -0.000006407 -0.000011102 0.000000881 31 6 0.000100110 -0.000078172 0.000005752 32 1 0.000013319 0.000035558 0.000020317 33 6 0.000012859 0.000029625 0.000016019 34 6 0.000013643 0.000021869 -0.000086591 35 1 -0.000021884 0.000008685 0.000017647 36 1 -0.000023568 -0.000032875 0.000011848 37 1 0.000028945 0.000010869 0.000006682 38 6 -0.000058787 0.000035271 -0.000104597 39 1 0.000028271 0.000024427 -0.000006126 40 7 0.000050986 -0.000012073 0.000651531 41 1 -0.000153167 0.000030476 -0.000140135 42 1 0.000025737 0.000415733 -0.000293505 43 1 0.000101767 -0.000418854 -0.000164951 44 1 0.000081066 0.000056915 -0.000024132 45 1 0.000017512 0.000005885 0.000077920 46 6 -0.000019865 -0.000118875 -0.000102688 47 1 0.000013778 0.000057954 0.000107749 48 1 -0.000012041 -0.000003510 -0.000033152 49 6 -0.000031282 -0.000064586 -0.000070656 50 6 0.000070735 0.000018656 0.000022037 51 1 -0.000024505 -0.000044066 0.000010576 52 1 0.000008195 0.000069683 -0.000013453 53 1 -0.000045921 -0.000035715 -0.000017439 54 6 -0.000037645 0.000039172 0.000049536 55 1 0.000056484 -0.000028119 0.000082373 56 6 -0.000246619 0.000098951 0.000020599 57 1 -0.000016281 0.000009452 0.000041949 58 1 0.000008633 0.000004874 -0.000002876 59 17 0.000061630 -0.000020484 -0.000025916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651531 RMS 0.000100262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt264 Step number 1 out of a maximum of 20 Point Number: 264 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14568 NET REACTION COORDINATE UP TO THIS POINT = 36.83899 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.182070 0.136292 0.067884 2 6 0 -2.633777 0.206893 -0.573781 3 6 0 -2.161995 -1.141161 -0.351838 4 6 0 -2.753249 -2.209568 -1.155246 5 6 0 -4.220339 -2.333497 -0.589410 6 6 0 -4.921562 -0.993829 -0.652600 7 1 0 -2.856082 0.341811 -1.637797 8 1 0 -2.828625 -1.932123 -2.209351 9 1 0 -2.230111 -3.161256 -1.048111 10 1 0 -4.723299 -3.085256 -1.202459 11 1 0 -4.184514 -2.727526 0.430269 12 1 0 -5.076425 -0.710649 -1.700821 13 6 0 -4.848128 1.472386 -0.266332 14 1 0 -4.778173 1.713253 -1.330315 15 1 0 -5.908054 1.382847 -0.010402 16 1 0 -4.442187 2.302994 0.312317 17 6 0 -4.160542 -0.057722 1.581989 18 1 0 -3.586523 0.725972 2.081673 19 1 0 -5.188506 0.003505 1.949127 20 1 0 -3.763049 -1.025132 1.897791 21 6 0 -1.259438 -1.510979 0.746448 22 1 0 -0.264961 -1.630083 0.283721 23 1 0 -1.166151 -0.757945 1.526681 24 1 0 -1.505953 -2.492398 1.161265 25 6 0 -1.786132 1.365535 -0.055718 26 1 0 -2.377451 2.279091 -0.132237 27 1 0 -1.544427 1.247965 1.004125 28 6 0 -0.488248 1.546394 -0.863564 29 1 0 0.127306 0.645018 -0.787178 30 1 0 -0.749692 1.651901 -1.924861 31 6 0 1.426780 2.699103 0.290343 32 1 0 1.911786 3.646417 0.525215 33 6 0 0.299357 2.761804 -0.434883 34 6 0 -0.253404 4.084423 -0.893672 35 1 0 -1.269416 4.261095 -0.522291 36 1 0 0.366426 4.915334 -0.553434 37 1 0 -0.304792 4.128530 -1.987704 38 6 0 2.152540 1.492443 0.801323 39 1 0 1.585681 0.571219 0.630814 40 7 0 -8.056682 -0.932824 0.820781 41 1 0 -8.664030 -1.146977 0.035999 42 1 0 -8.191907 -1.676246 1.497281 43 1 0 -8.429679 -0.090278 1.245605 44 1 0 -5.919405 -1.071144 -0.194314 45 1 0 2.267263 1.587907 1.888026 46 6 0 3.544504 1.347889 0.154324 47 1 0 3.422380 1.276522 -0.930523 48 1 0 4.111887 2.268521 0.344370 49 6 0 4.339255 0.168213 0.657374 50 6 0 4.789382 0.245549 2.088504 51 1 0 3.938756 0.231629 2.778718 52 1 0 5.458722 -0.565277 2.374051 53 1 0 5.320142 1.187506 2.263090 54 6 0 4.621154 -0.842821 -0.181194 55 1 0 4.284214 -0.763296 -1.213024 56 6 0 5.402194 -2.070161 0.123952 57 1 0 4.896607 -2.965522 -0.240413 58 1 0 5.615466 -2.196740 1.183132 59 17 0 7.004940 -2.052699 -0.722622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3832077 0.0790151 0.0701328 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.4631291874 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000172 0.000036 -0.000008 Rot= 1.000000 0.000031 -0.000010 0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709002 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12913696D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74233534D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013429 0.000193059 -0.000084721 2 6 0.000114032 -0.000106851 0.000037986 3 6 0.000100598 0.000021320 -0.000042850 4 6 0.000059041 -0.000037201 -0.000060533 5 6 0.000066245 -0.000191767 0.000130697 6 6 -0.000151925 0.000129746 0.000046750 7 1 -0.000038867 0.000029024 -0.000036951 8 1 -0.000019807 0.000027233 -0.000028307 9 1 -0.000025949 0.000003439 0.000005407 10 1 -0.000007893 0.000014092 -0.000026646 11 1 -0.000030327 0.000047321 -0.000079289 12 1 -0.000030744 0.000000052 -0.000016471 13 6 0.000167032 -0.000192777 -0.000154393 14 1 -0.000084068 -0.000042814 0.000133817 15 1 -0.000013577 0.000059687 -0.000042955 16 1 0.000017632 -0.000065906 0.000072737 17 6 -0.000068732 0.000052504 0.000108025 18 1 -0.000030727 -0.000038534 0.000051197 19 1 0.000107120 0.000016443 -0.000001864 20 1 -0.000007568 -0.000021894 -0.000026783 21 6 0.000014221 0.000016680 0.000014548 22 1 -0.000136295 0.000044595 0.000101543 23 1 0.000060552 -0.000125547 -0.000088304 24 1 0.000055588 0.000131284 -0.000050556 25 6 0.000061138 0.000167379 0.000018355 26 1 0.000047805 -0.000030062 0.000012294 27 1 -0.000004906 -0.000018083 0.000019759 28 6 -0.000070552 0.000038076 -0.000016461 29 1 0.000023506 -0.000020833 0.000021018 30 1 0.000025575 0.000007751 -0.000025186 31 6 -0.000051004 0.000069246 0.000010282 32 1 0.000014003 -0.000014800 -0.000009290 33 6 -0.000062913 -0.000033054 -0.000029875 34 6 -0.000102754 -0.000092214 -0.000030330 35 1 0.000033460 -0.000023883 -0.000021794 36 1 0.000040944 0.000044639 0.000009173 37 1 0.000034127 0.000042994 0.000023826 38 6 -0.000020563 0.000016690 0.000075490 39 1 0.000001064 -0.000004695 -0.000009168 40 7 -0.000115921 0.000239517 -0.000470668 41 1 0.000193784 0.000035842 0.000122139 42 1 -0.000027503 -0.000401443 0.000321912 43 1 0.000006471 0.000149413 0.000072019 44 1 -0.000025500 -0.000071198 -0.000051535 45 1 -0.000000402 0.000002641 -0.000064676 46 6 0.000028554 0.000095003 0.000091313 47 1 0.000001992 -0.000058896 -0.000068254 48 1 -0.000016263 -0.000011745 0.000017846 49 6 0.000026418 0.000105012 0.000073493 50 6 -0.000135887 -0.000063930 -0.000048391 51 1 0.000107265 -0.000017570 -0.000015830 52 1 0.000009302 0.000057767 0.000001043 53 1 -0.000067263 0.000004061 -0.000024002 54 6 0.000037815 -0.000059266 0.000019090 55 1 -0.000059420 0.000011482 -0.000064477 56 6 0.000133954 -0.000078938 0.000023608 57 1 0.000068466 0.000020774 0.000006114 58 1 -0.000018633 0.000009238 -0.000040733 59 17 -0.000218308 -0.000080104 0.000089808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470668 RMS 0.000089067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt265 Step number 1 out of a maximum of 20 Point Number: 265 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14149 NET REACTION COORDINATE UP TO THIS POINT = 36.98048 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.180733 0.135055 0.068974 2 6 0 -2.631993 0.206915 -0.575207 3 6 0 -2.160489 -1.141251 -0.355538 4 6 0 -2.753117 -2.208741 -1.159344 5 6 0 -4.219548 -2.334267 -0.591655 6 6 0 -4.921899 -0.994182 -0.651406 7 1 0 -2.856697 0.343266 -1.638492 8 1 0 -2.830145 -1.929293 -2.212894 9 1 0 -2.229649 -3.160463 -1.054414 10 1 0 -4.722868 -3.084688 -1.205902 11 1 0 -4.182845 -2.729992 0.427131 12 1 0 -5.078933 -0.709716 -1.698793 13 6 0 -4.845405 1.470963 -0.264166 14 1 0 -4.771260 1.715541 -1.326481 15 1 0 -5.906486 1.381055 -0.014174 16 1 0 -4.442382 2.299132 0.320378 17 6 0 -4.156943 -0.060384 1.582996 18 1 0 -3.577979 0.719305 2.083311 19 1 0 -5.183420 0.005774 1.952406 20 1 0 -3.763781 -1.030312 1.896424 21 6 0 -1.256993 -1.512273 0.741474 22 1 0 -0.264068 -1.634694 0.277370 23 1 0 -1.159270 -0.759447 1.520374 24 1 0 -1.505216 -2.492066 1.157577 25 6 0 -1.784794 1.365626 -0.056638 26 1 0 -2.376549 2.278767 -0.131377 27 1 0 -1.541751 1.246767 1.002780 28 6 0 -0.488300 1.547457 -0.865931 29 1 0 0.128036 0.646373 -0.790371 30 1 0 -0.750060 1.653486 -1.927166 31 6 0 1.424352 2.700351 0.291077 32 1 0 1.908799 3.647741 0.526911 33 6 0 0.298241 2.762793 -0.436181 34 6 0 -0.253591 4.084983 -0.896647 35 1 0 -1.274906 4.256867 -0.537912 36 1 0 0.359517 4.917033 -0.546012 37 1 0 -0.290781 4.133624 -1.991147 38 6 0 2.150101 1.493631 0.802039 39 1 0 1.583461 0.572441 0.630823 40 7 0 -8.052611 -0.929982 0.826866 41 1 0 -8.655955 -1.134948 0.037413 42 1 0 -8.186819 -1.684394 1.494507 43 1 0 -8.426330 -0.092509 1.262185 44 1 0 -5.918917 -1.073002 -0.192096 45 1 0 2.264232 1.588957 1.888618 46 6 0 3.542809 1.349466 0.155754 47 1 0 3.421085 1.277269 -0.929369 48 1 0 4.109975 2.270095 0.346317 49 6 0 4.337857 0.169551 0.658638 50 6 0 4.788597 0.247225 2.088963 51 1 0 3.939433 0.237636 2.780416 52 1 0 5.455824 -0.564963 2.375521 53 1 0 5.322289 1.187999 2.261358 54 6 0 4.619171 -0.842346 -0.179579 55 1 0 4.280646 -0.763236 -1.211175 56 6 0 5.400082 -2.070367 0.125945 57 1 0 4.893348 -2.965385 -0.237552 58 1 0 5.612969 -2.196454 1.185036 59 17 0 7.002079 -2.054941 -0.721325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3828870 0.0790737 0.0701774 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.6087941410 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000166 0.000022 -0.000042 Rot= 1.000000 -0.000001 -0.000003 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709035 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12994032D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74345560D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105386 -0.000170384 -0.000004246 2 6 -0.000168399 -0.000153132 0.000048420 3 6 0.000026479 0.000110820 0.000081290 4 6 -0.000091431 0.000060744 -0.000021241 5 6 -0.000035986 0.000189098 -0.000081248 6 6 0.000409573 -0.000274863 -0.000051369 7 1 -0.000024841 0.000022916 -0.000042338 8 1 -0.000009325 -0.000047976 0.000017577 9 1 -0.000009796 -0.000006035 -0.000011443 10 1 -0.000055977 -0.000039348 -0.000013811 11 1 0.000033090 -0.000019151 0.000007772 12 1 0.000005462 0.000036266 -0.000128345 13 6 0.000048309 0.000296999 0.000269753 14 1 0.000036862 0.000074263 -0.000168993 15 1 -0.000161190 -0.000031346 0.000116649 16 1 -0.000036851 -0.000050095 -0.000134880 17 6 0.000136676 0.000019616 -0.000003109 18 1 -0.000023705 0.000001420 -0.000063387 19 1 -0.000134576 -0.000014066 0.000026362 20 1 -0.000001667 -0.000037148 -0.000014736 21 6 0.000001905 0.000005762 -0.000291646 22 1 0.000106514 -0.000028991 -0.000060989 23 1 -0.000022260 0.000225022 0.000242950 24 1 -0.000041384 -0.000235156 0.000092133 25 6 0.000003849 -0.000166551 -0.000014334 26 1 -0.000043165 0.000087612 -0.000000148 27 1 0.000012431 -0.000002920 -0.000012689 28 6 0.000093276 -0.000067968 -0.000042418 29 1 -0.000036959 0.000032369 0.000003572 30 1 -0.000026973 0.000013083 0.000044947 31 6 0.000046064 0.000079868 -0.000036538 32 1 -0.000015755 -0.000026637 0.000010086 33 6 0.000068262 0.000032543 -0.000026027 34 6 0.000104445 0.000265241 -0.000077940 35 1 0.000054130 -0.000008017 0.000004867 36 1 -0.000120480 -0.000123730 -0.000004134 37 1 -0.000029195 -0.000054358 0.000047110 38 6 0.000093986 0.000019388 -0.000034988 39 1 0.000012870 -0.000024387 -0.000000247 40 7 0.000192692 -0.000673440 0.001235888 41 1 -0.000283915 -0.000019294 -0.000130232 42 1 0.000056240 0.001100858 -0.000918103 43 1 0.000057239 -0.000399247 -0.000151959 44 1 -0.000053972 0.000035000 0.000147758 45 1 0.000011750 -0.000019566 0.000060791 46 6 -0.000049510 -0.000152128 -0.000097681 47 1 0.000024232 0.000070851 0.000106215 48 1 -0.000028377 -0.000009347 -0.000034435 49 6 -0.000134055 -0.000171398 -0.000202506 50 6 0.000267216 0.000113616 0.000108395 51 1 -0.000165903 -0.000060339 0.000054333 52 1 0.000026746 0.000050291 -0.000010299 53 1 -0.000020484 -0.000023196 0.000011261 54 6 -0.000041850 0.000048424 0.000071386 55 1 0.000071157 -0.000036804 0.000059039 56 6 -0.000202839 0.000206496 -0.000148763 57 1 0.000056120 -0.000001646 -0.000015916 58 1 0.000074002 0.000007213 0.000095631 59 17 -0.000166141 -0.000057116 0.000086951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235888 RMS 0.000185489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt266 Step number 1 out of a maximum of 20 Point Number: 266 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14293 NET REACTION COORDINATE UP TO THIS POINT = 37.12341 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.179175 0.134659 0.068441 2 6 0 -2.631606 0.206579 -0.575151 3 6 0 -2.159322 -1.141655 -0.357023 4 6 0 -2.752132 -2.208495 -1.161701 5 6 0 -4.218343 -2.333926 -0.594376 6 6 0 -4.919515 -0.993978 -0.653327 7 1 0 -2.856751 0.343559 -1.638449 8 1 0 -2.829170 -1.928936 -2.215151 9 1 0 -2.228575 -3.160190 -1.057681 10 1 0 -4.722154 -3.084018 -1.208843 11 1 0 -4.181514 -2.730520 0.424026 12 1 0 -5.077179 -0.708524 -1.700835 13 6 0 -4.844633 1.471909 -0.261408 14 1 0 -4.770423 1.718343 -1.323593 15 1 0 -5.905840 1.380663 -0.010037 16 1 0 -4.440914 2.298923 0.323163 17 6 0 -4.155436 -0.062607 1.582400 18 1 0 -3.579249 0.718975 2.082524 19 1 0 -5.182306 -0.000852 1.951905 20 1 0 -3.758325 -1.031362 1.894725 21 6 0 -1.253858 -1.513838 0.737979 22 1 0 -0.261812 -1.637409 0.271534 23 1 0 -1.154605 -0.760761 1.517586 24 1 0 -1.501941 -2.494391 1.154627 25 6 0 -1.783954 1.365070 -0.056347 26 1 0 -2.376082 2.278230 -0.129843 27 1 0 -1.540000 1.245378 1.002671 28 6 0 -0.487881 1.548376 -0.866611 29 1 0 0.128847 0.647632 -0.792211 30 1 0 -0.751166 1.655365 -1.927251 31 6 0 1.423772 2.701848 0.292190 32 1 0 1.907479 3.649156 0.529254 33 6 0 0.298638 2.763964 -0.436774 34 6 0 -0.251074 4.085918 -0.901238 35 1 0 -1.280537 4.251172 -0.561682 36 1 0 0.351159 4.919003 -0.534538 37 1 0 -0.267644 4.138020 -1.996549 38 6 0 2.149571 1.494798 0.803293 39 1 0 1.582807 0.573594 0.632020 40 7 0 -8.049665 -0.931599 0.832752 41 1 0 -8.658791 -1.135142 0.046235 42 1 0 -8.186218 -1.681595 1.499836 43 1 0 -8.420891 -0.093538 1.268198 44 1 0 -5.916390 -1.073137 -0.192475 45 1 0 2.263943 1.589496 1.890027 46 6 0 3.541653 1.350278 0.156430 47 1 0 3.419829 1.279291 -0.928374 48 1 0 4.108767 2.270925 0.346805 49 6 0 4.336209 0.170411 0.659218 50 6 0 4.788556 0.249341 2.089690 51 1 0 3.938848 0.239409 2.781201 52 1 0 5.455954 -0.562792 2.376155 53 1 0 5.322404 1.190054 2.261531 54 6 0 4.616457 -0.841750 -0.178595 55 1 0 4.278080 -0.763155 -1.210129 56 6 0 5.396149 -2.069861 0.127158 57 1 0 4.888857 -2.964845 -0.235748 58 1 0 5.609954 -2.195324 1.186483 59 17 0 6.997864 -2.056845 -0.720356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3825392 0.0791349 0.0702219 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.7371395328 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000155 0.000042 -0.000027 Rot= 1.000000 0.000019 -0.000002 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709093 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13109207D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74296276D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018753 0.000095361 0.000199787 2 6 -0.000006169 0.000067116 -0.000085203 3 6 0.000147471 -0.000057868 -0.000103703 4 6 0.000053418 0.000014190 -0.000039657 5 6 0.000091930 -0.000111769 -0.000059419 6 6 -0.000496279 0.000083522 0.000016523 7 1 0.000059641 0.000017107 0.000033825 8 1 0.000004605 0.000056298 -0.000013739 9 1 -0.000000804 -0.000058277 0.000032949 10 1 -0.000009443 0.000039752 -0.000004692 11 1 -0.000007911 0.000006227 0.000058826 12 1 0.000020154 -0.000034158 0.000176160 13 6 -0.000157141 -0.000416394 -0.000179500 14 1 -0.000138808 0.000006035 -0.000017652 15 1 0.000199762 0.000083049 -0.000059244 16 1 0.000083181 0.000166994 0.000186395 17 6 0.000089071 -0.000119402 -0.000122615 18 1 0.000029705 0.000038922 0.000095846 19 1 -0.000027329 0.000008404 -0.000016710 20 1 -0.000031859 0.000007323 0.000017848 21 6 -0.000000733 -0.000035782 0.000223845 22 1 -0.000064352 0.000053021 0.000054957 23 1 0.000013538 -0.000190892 -0.000152840 24 1 0.000039643 0.000256584 -0.000132443 25 6 0.000093550 -0.000040166 -0.000092847 26 1 0.000013522 0.000018766 0.000025404 27 1 0.000010510 -0.000008667 0.000049491 28 6 -0.000021818 0.000038237 0.000019851 29 1 0.000010920 -0.000041742 -0.000024760 30 1 0.000007869 -0.000017379 -0.000045030 31 6 -0.000052147 -0.000146730 0.000028906 32 1 0.000035480 0.000051418 -0.000018223 33 6 -0.000011894 0.000037152 0.000033696 34 6 -0.000179146 0.000071168 -0.000096694 35 1 0.000387270 -0.000067796 -0.000071633 36 1 -0.000115960 -0.000094395 -0.000174728 37 1 -0.000015053 0.000063549 0.000345081 38 6 -0.000180133 0.000047802 0.000000941 39 1 -0.000005001 0.000030380 -0.000001139 40 7 -0.000252072 0.001069291 -0.001218578 41 1 0.000313340 0.000091575 0.000235462 42 1 -0.000101062 -0.001265576 0.001032689 43 1 0.000093013 0.000123336 -0.000016931 44 1 0.000151053 0.000037812 -0.000159069 45 1 0.000006806 0.000027115 -0.000040364 46 6 0.000004275 0.000130572 0.000088355 47 1 -0.000033558 -0.000066404 -0.000137760 48 1 0.000038166 0.000000181 0.000024620 49 6 0.000114358 0.000116930 0.000199228 50 6 -0.000161155 -0.000122052 -0.000046974 51 1 0.000138751 -0.000013629 -0.000053692 52 1 -0.000002426 0.000057767 -0.000012959 53 1 -0.000077324 0.000012675 -0.000032705 54 6 -0.000038292 -0.000036375 -0.000043551 55 1 -0.000026906 0.000018669 -0.000016022 56 6 0.000038904 -0.000092790 0.000177494 57 1 0.000024744 0.000020802 0.000044860 58 1 -0.000047575 -0.000004835 -0.000113173 59 17 -0.000071053 -0.000022023 0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265576 RMS 0.000204629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt267 Step number 1 out of a maximum of 20 Point Number: 267 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13665 NET REACTION COORDINATE UP TO THIS POINT = 37.26006 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.177270 0.133556 0.069392 2 6 0 -2.630190 0.207107 -0.576868 3 6 0 -2.157324 -1.141381 -0.361131 4 6 0 -2.751068 -2.207512 -1.165997 5 6 0 -4.216317 -2.334237 -0.596258 6 6 0 -4.918936 -0.994486 -0.652609 7 1 0 -2.856502 0.345852 -1.639575 8 1 0 -2.829809 -1.926518 -2.218930 9 1 0 -2.226972 -3.159159 -1.063642 10 1 0 -4.720661 -3.083942 -1.210637 11 1 0 -4.177565 -2.731248 0.422078 12 1 0 -5.076496 -0.707645 -1.699203 13 6 0 -4.843830 1.470239 -0.259187 14 1 0 -4.776538 1.715054 -1.322089 15 1 0 -5.903132 1.380837 -0.001398 16 1 0 -4.436347 2.298350 0.322232 17 6 0 -4.151835 -0.065433 1.582833 18 1 0 -3.582364 0.720227 2.084789 19 1 0 -5.179678 -0.012364 1.951877 20 1 0 -3.747196 -1.031074 1.894672 21 6 0 -1.251202 -1.514509 0.732852 22 1 0 -0.260040 -1.638693 0.265352 23 1 0 -1.149971 -0.762604 1.512551 24 1 0 -1.500079 -2.494535 1.148242 25 6 0 -1.781925 1.364298 -0.057263 26 1 0 -2.374285 2.277550 -0.128226 27 1 0 -1.537011 1.242991 1.001514 28 6 0 -0.487071 1.548719 -0.868810 29 1 0 0.130308 0.648271 -0.795647 30 1 0 -0.751125 1.656116 -1.929317 31 6 0 1.422665 2.702935 0.292072 32 1 0 1.906152 3.650491 0.529244 33 6 0 0.298551 2.764621 -0.438316 34 6 0 -0.251399 4.086258 -0.902647 35 1 0 -1.281373 4.249076 -0.565908 36 1 0 0.348515 4.919487 -0.532617 37 1 0 -0.263976 4.142062 -1.997284 38 6 0 2.147661 1.496275 0.803754 39 1 0 1.580554 0.575300 0.632932 40 7 0 -8.046422 -0.928702 0.838748 41 1 0 -8.653730 -1.128373 0.051049 42 1 0 -8.180476 -1.685012 1.503877 43 1 0 -8.416348 -0.092534 1.278690 44 1 0 -5.914917 -1.073653 -0.191982 45 1 0 2.262124 1.591445 1.890260 46 6 0 3.539916 1.351143 0.156841 47 1 0 3.417336 1.278220 -0.928261 48 1 0 4.107597 2.271743 0.345974 49 6 0 4.334426 0.171503 0.660783 50 6 0 4.786895 0.251017 2.090489 51 1 0 3.938019 0.242239 2.782494 52 1 0 5.454192 -0.560990 2.377298 53 1 0 5.320962 1.191773 2.261264 54 6 0 4.613886 -0.841853 -0.175987 55 1 0 4.274826 -0.764333 -1.207460 56 6 0 5.393768 -2.069957 0.131088 57 1 0 4.885043 -2.965387 -0.228931 58 1 0 5.609135 -2.193844 1.190042 59 17 0 6.993882 -2.058568 -0.719830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3823056 0.0792025 0.0702763 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1938.9871925563 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000173 0.000029 0.000038 Rot= 1.000000 0.000016 -0.000007 0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709673 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13091044D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74292677D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034035 -0.000018669 -0.000092380 2 6 -0.000115285 -0.000191485 0.000008645 3 6 -0.000041765 0.000141571 -0.000040438 4 6 0.000015887 0.000036119 -0.000011035 5 6 -0.000052349 0.000019839 0.000084827 6 6 0.000521975 0.000004958 -0.000060791 7 1 -0.000015099 0.000007436 -0.000019098 8 1 -0.000003819 0.000010205 -0.000028094 9 1 -0.000029514 -0.000031212 -0.000006196 10 1 -0.000024405 -0.000023284 0.000007557 11 1 -0.000008432 -0.000020638 -0.000058118 12 1 -0.000072781 0.000013107 -0.000159838 13 6 0.000156308 0.000092991 0.000185681 14 1 -0.000000019 -0.000001139 -0.000073469 15 1 -0.000136549 -0.000039844 0.000037342 16 1 -0.000035160 -0.000064251 -0.000062171 17 6 -0.000055957 0.000127889 0.000145141 18 1 -0.000000747 -0.000058974 -0.000036092 19 1 0.000136407 0.000019699 -0.000060022 20 1 -0.000034696 -0.000082870 -0.000014761 21 6 0.000020806 0.000050243 -0.000194273 22 1 0.000101451 -0.000008303 -0.000021839 23 1 -0.000025482 0.000078762 0.000096926 24 1 -0.000010222 -0.000202834 0.000121845 25 6 -0.000022064 0.000069042 0.000075837 26 1 0.000065867 0.000027093 -0.000009512 27 1 0.000022966 -0.000011905 -0.000057083 28 6 0.000031426 0.000068183 -0.000014337 29 1 0.000010737 -0.000020721 -0.000008426 30 1 -0.000006701 0.000010896 0.000032502 31 6 -0.000048549 0.000103856 -0.000022030 32 1 -0.000024813 -0.000032383 -0.000002594 33 6 0.000016595 -0.000015323 -0.000077190 34 6 0.000254481 0.000224154 0.000073572 35 1 -0.000066308 0.000046708 0.000024803 36 1 -0.000105722 -0.000068027 -0.000067425 37 1 -0.000080793 -0.000108613 -0.000014425 38 6 0.000099592 -0.000038939 -0.000017204 39 1 0.000003693 -0.000026599 -0.000015382 40 7 0.000312307 -0.000768452 0.000992379 41 1 -0.000270999 -0.000099948 -0.000197870 42 1 0.000048427 0.000882294 -0.000806112 43 1 -0.000046257 0.000000716 0.000045640 44 1 -0.000257103 -0.000052645 0.000145104 45 1 0.000019414 0.000030949 0.000074822 46 6 -0.000062031 -0.000093402 -0.000141036 47 1 0.000053672 0.000024628 0.000182853 48 1 -0.000039387 -0.000004085 -0.000007143 49 6 -0.000069991 -0.000043414 -0.000167448 50 6 0.000110018 0.000062970 0.000118292 51 1 -0.000066141 -0.000043712 0.000057297 52 1 0.000022321 0.000040565 0.000004399 53 1 -0.000023265 0.000025756 0.000012037 54 6 0.000010277 -0.000080873 0.000033372 55 1 0.000029472 -0.000021602 0.000027251 56 6 -0.000141955 0.000041264 -0.000123841 57 1 0.000099282 0.000045604 -0.000007119 58 1 0.000030632 0.000037873 0.000028350 59 17 -0.000165620 -0.000071221 0.000078318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992379 RMS 0.000159816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt268 Step number 1 out of a maximum of 20 Point Number: 268 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13451 NET REACTION COORDINATE UP TO THIS POINT = 37.39458 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.176435 0.132733 0.068995 2 6 0 -2.630099 0.207470 -0.577681 3 6 0 -2.156179 -1.140983 -0.364153 4 6 0 -2.750079 -2.206355 -1.169810 5 6 0 -4.214421 -2.334729 -0.597718 6 6 0 -4.917221 -0.995357 -0.653008 7 1 0 -2.857280 0.347392 -1.640145 8 1 0 -2.831036 -1.923635 -2.222290 9 1 0 -2.225271 -3.157882 -1.069978 10 1 0 -4.718971 -3.084559 -1.211850 11 1 0 -4.174084 -2.732678 0.419913 12 1 0 -5.077713 -0.708577 -1.699758 13 6 0 -4.844223 1.468960 -0.257530 14 1 0 -4.781145 1.712704 -1.321083 15 1 0 -5.902983 1.378318 0.004091 16 1 0 -4.435425 2.297296 0.321591 17 6 0 -4.148899 -0.066919 1.582606 18 1 0 -3.578113 0.718198 2.083464 19 1 0 -5.175505 -0.013533 1.953427 20 1 0 -3.743936 -1.033094 1.893075 21 6 0 -1.247573 -1.515197 0.727929 22 1 0 -0.256035 -1.634281 0.259115 23 1 0 -1.148328 -0.764672 1.509533 24 1 0 -1.492421 -2.497696 1.141752 25 6 0 -1.781803 1.365100 -0.057531 26 1 0 -2.373473 2.278598 -0.128443 27 1 0 -1.536079 1.242955 1.000789 28 6 0 -0.487027 1.549766 -0.869267 29 1 0 0.130852 0.649529 -0.795966 30 1 0 -0.751278 1.656883 -1.929700 31 6 0 1.422578 2.704802 0.290643 32 1 0 1.906037 3.652448 0.526962 33 6 0 0.298406 2.765838 -0.439668 34 6 0 -0.253412 4.087385 -0.902674 35 1 0 -1.274922 4.258526 -0.545517 36 1 0 0.357690 4.919948 -0.552201 37 1 0 -0.290057 4.133759 -1.996756 38 6 0 2.147265 1.498380 0.804438 39 1 0 1.579317 0.577363 0.636148 40 7 0 -8.041770 -0.928144 0.843512 41 1 0 -8.657544 -1.127372 0.060957 42 1 0 -8.175495 -1.679175 1.510465 43 1 0 -8.406241 -0.089344 1.284151 44 1 0 -5.913533 -1.076954 -0.190802 45 1 0 2.262260 1.596446 1.890812 46 6 0 3.538865 1.350709 0.157171 47 1 0 3.416405 1.276947 -0.927291 48 1 0 4.107176 2.271180 0.345086 49 6 0 4.332810 0.171234 0.661962 50 6 0 4.785785 0.252890 2.092020 51 1 0 3.936673 0.246740 2.784049 52 1 0 5.451569 -0.559770 2.380599 53 1 0 5.321467 1.193100 2.261032 54 6 0 4.611794 -0.842874 -0.174024 55 1 0 4.272241 -0.766064 -1.205332 56 6 0 5.391537 -2.070615 0.133235 57 1 0 4.882707 -2.966390 -0.225377 58 1 0 5.608155 -2.192985 1.192296 59 17 0 6.990735 -2.060559 -0.718948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3820102 0.0792592 0.0703167 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1331864023 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000105 0.000083 0.000049 Rot= 1.000000 0.000024 -0.000015 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96710165 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13091052D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74340507D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125067 -0.000040133 0.000164798 2 6 -0.000009630 0.000110628 -0.000030338 3 6 0.000226248 -0.000113613 0.000021680 4 6 0.000021882 0.000034888 -0.000100380 5 6 0.000121177 -0.000000341 -0.000220252 6 6 -0.000621095 -0.000165980 0.000043843 7 1 0.000033674 -0.000008911 0.000021438 8 1 -0.000000284 -0.000031529 0.000085458 9 1 -0.000005294 -0.000005868 0.000016296 10 1 -0.000026810 0.000025132 -0.000011232 11 1 0.000011286 -0.000004378 0.000120525 12 1 0.000086291 -0.000032334 0.000193868 13 6 -0.000379419 -0.000220660 -0.000136085 14 1 0.000006372 0.000038104 0.000022169 15 1 0.000155102 0.000066016 -0.000050193 16 1 0.000087672 0.000187998 0.000133387 17 6 0.000222457 -0.000132218 -0.000123058 18 1 0.000059255 0.000019697 0.000047410 19 1 -0.000186149 0.000022005 0.000042714 20 1 -0.000078872 0.000040710 -0.000020977 21 6 -0.000033621 -0.000090885 -0.000063243 22 1 -0.000106801 0.000017414 0.000051363 23 1 0.000011869 -0.000031532 0.000028973 24 1 0.000029573 0.000245031 -0.000139359 25 6 0.000086725 -0.000237046 -0.000147339 26 1 -0.000078010 0.000055138 0.000031572 27 1 -0.000016458 0.000017575 0.000064772 28 6 0.000038343 -0.000101044 -0.000011079 29 1 -0.000044164 0.000043268 -0.000016459 30 1 -0.000006429 -0.000014003 0.000004355 31 6 0.000048276 -0.000099296 -0.000003660 32 1 0.000025597 0.000027167 -0.000003122 33 6 0.000016305 0.000191049 0.000029875 34 6 -0.000008957 -0.000339301 0.000047401 35 1 -0.000251051 0.000031431 0.000116744 36 1 0.000224211 0.000242261 0.000094244 37 1 0.000044995 0.000035991 -0.000281084 38 6 -0.000080202 0.000058023 0.000009488 39 1 -0.000002237 0.000025849 0.000005337 40 7 -0.000349550 0.001213981 -0.000882957 41 1 0.000351620 0.000072441 0.000361473 42 1 -0.000132749 -0.001099782 0.000780518 43 1 0.000174069 -0.000175241 -0.000210612 44 1 0.000318355 0.000153035 -0.000132832 45 1 0.000012945 -0.000026023 -0.000044559 46 6 0.000046221 0.000084540 0.000139004 47 1 -0.000052377 -0.000017199 -0.000192794 48 1 0.000009287 -0.000017464 -0.000004230 49 6 0.000052286 0.000048057 0.000204899 50 6 -0.000043660 -0.000060008 -0.000073901 51 1 0.000026489 -0.000030423 -0.000028841 52 1 0.000026415 0.000042674 -0.000022908 53 1 -0.000052350 -0.000003837 -0.000023699 54 6 -0.000073383 0.000031241 0.000001218 55 1 0.000004330 0.000000822 -0.000014165 56 6 0.000009603 -0.000022124 0.000166782 57 1 0.000021913 -0.000012947 0.000005129 58 1 -0.000022384 -0.000002064 -0.000079475 59 17 -0.000073971 -0.000045984 0.000012097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213981 RMS 0.000194781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt269 Step number 1 out of a maximum of 20 Point Number: 269 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14167 NET REACTION COORDINATE UP TO THIS POINT = 37.53624 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.175424 0.131689 0.069542 2 6 0 -2.629933 0.207232 -0.578850 3 6 0 -2.155796 -1.141354 -0.365433 4 6 0 -2.749492 -2.206365 -1.171748 5 6 0 -4.213997 -2.335311 -0.599915 6 6 0 -4.917914 -0.996226 -0.652276 7 1 0 -2.857248 0.347077 -1.641094 8 1 0 -2.829961 -1.923302 -2.223875 9 1 0 -2.224834 -3.157913 -1.072279 10 1 0 -4.718765 -3.084365 -1.214669 11 1 0 -4.172681 -2.734656 0.417700 12 1 0 -5.077975 -0.708182 -1.698052 13 6 0 -4.845191 1.468179 -0.256120 14 1 0 -4.778368 1.715629 -1.318648 15 1 0 -5.904173 1.374601 0.001159 16 1 0 -4.440447 2.296552 0.327212 17 6 0 -4.147484 -0.069322 1.582705 18 1 0 -3.566464 0.708119 2.084201 19 1 0 -5.173628 -0.004044 1.954882 20 1 0 -3.754537 -1.040681 1.891199 21 6 0 -1.249768 -1.514889 0.727890 22 1 0 -0.257034 -1.630826 0.261917 23 1 0 -1.154748 -0.765815 1.511691 24 1 0 -1.494145 -2.498088 1.138107 25 6 0 -1.781839 1.364263 -0.058674 26 1 0 -2.374427 2.277691 -0.130446 27 1 0 -1.538109 1.243446 1.000469 28 6 0 -0.485981 1.548981 -0.868583 29 1 0 0.131911 0.649236 -0.793734 30 1 0 -0.749363 1.654680 -1.929309 31 6 0 1.424627 2.706085 0.288075 32 1 0 1.909101 3.654062 0.521296 33 6 0 0.299276 2.766584 -0.440473 34 6 0 -0.255056 4.087693 -0.901304 35 1 0 -1.264563 4.270762 -0.513564 36 1 0 0.373813 4.919383 -0.577464 37 1 0 -0.324111 4.124259 -1.995345 38 6 0 2.148828 1.500676 0.803980 39 1 0 1.580249 0.579687 0.638094 40 7 0 -8.043376 -0.925321 0.845055 41 1 0 -8.655383 -1.123049 0.061329 42 1 0 -8.174573 -1.683518 1.509094 43 1 0 -8.408953 -0.089649 1.288150 44 1 0 -5.912386 -1.075503 -0.189187 45 1 0 2.264482 1.600581 1.889947 46 6 0 3.540036 1.351393 0.156433 47 1 0 3.416408 1.276073 -0.928479 48 1 0 4.109350 2.271539 0.342762 49 6 0 4.333191 0.171781 0.662533 50 6 0 4.786067 0.252828 2.092184 51 1 0 3.936444 0.248320 2.783614 52 1 0 5.450291 -0.561044 2.380804 53 1 0 5.323358 1.192096 2.261219 54 6 0 4.611380 -0.842806 -0.173136 55 1 0 4.272592 -0.766189 -1.204690 56 6 0 5.390842 -2.070876 0.134606 57 1 0 4.881769 -2.966666 -0.224075 58 1 0 5.607479 -2.193723 1.193438 59 17 0 6.989918 -2.060913 -0.718211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3819123 0.0792577 0.0703131 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.0629378185 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000025 -0.000020 0.000028 Rot= 1.000000 0.000011 -0.000007 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96709348 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12935995D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74307257D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187488 0.000156666 -0.000110714 2 6 -0.000029225 -0.000252143 0.000029164 3 6 -0.000280063 0.000242950 -0.000192106 4 6 -0.000051373 0.000069670 -0.000010389 5 6 0.000033705 -0.000112489 0.000356235 6 6 0.000758357 0.000207450 -0.000079418 7 1 -0.000043027 0.000041667 -0.000074205 8 1 -0.000018817 0.000036199 -0.000097750 9 1 0.000007472 -0.000065675 0.000038656 10 1 -0.000017523 -0.000031569 -0.000033071 11 1 -0.000043061 0.000044701 -0.000214932 12 1 -0.000116383 0.000063064 -0.000209731 13 6 0.000402301 0.000011424 0.000100483 14 1 0.000002391 -0.000037822 0.000051659 15 1 -0.000184182 0.000004043 0.000036822 16 1 -0.000004748 -0.000210463 -0.000092278 17 6 -0.000232444 0.000156637 0.000073651 18 1 -0.000087868 -0.000019862 -0.000027084 19 1 0.000253202 -0.000011706 -0.000048294 20 1 0.000081724 -0.000144717 0.000049599 21 6 0.000021463 0.000125959 0.000187875 22 1 0.000183898 0.000006179 -0.000032905 23 1 0.000030157 -0.000082378 -0.000108192 24 1 0.000011992 -0.000239798 0.000158688 25 6 -0.000092568 0.000414134 0.000145319 26 1 0.000143755 -0.000120936 -0.000025800 27 1 0.000028744 -0.000036547 -0.000065822 28 6 -0.000060572 0.000275458 0.000076727 29 1 0.000093187 -0.000069553 0.000021560 30 1 0.000029353 -0.000002476 -0.000038747 31 6 -0.000006904 0.000135370 -0.000053260 32 1 0.000009000 -0.000013450 0.000025221 33 6 -0.000077285 -0.000251408 -0.000093309 34 6 -0.000219249 0.000356270 -0.000161153 35 1 0.000375463 -0.000017780 -0.000285956 36 1 -0.000285108 -0.000353591 -0.000055808 37 1 0.000043313 0.000000977 0.000521811 38 6 0.000010115 -0.000000162 -0.000038410 39 1 0.000011610 -0.000023011 -0.000034893 40 7 0.000764269 -0.001426896 0.001258839 41 1 -0.000560673 -0.000124835 -0.000704680 42 1 0.000106110 0.001208574 -0.000862684 43 1 -0.000255749 0.000359815 0.000348416 44 1 -0.000452017 -0.000197793 0.000163543 45 1 0.000000800 0.000037565 0.000071896 46 6 0.000006672 -0.000071328 -0.000184071 47 1 0.000077949 0.000012517 0.000246383 48 1 -0.000023277 0.000013610 -0.000009557 49 6 -0.000024487 -0.000021496 -0.000200404 50 6 -0.000097031 0.000051908 0.000064826 51 1 0.000075887 -0.000033835 0.000031438 52 1 0.000020621 0.000043612 0.000008309 53 1 -0.000050135 0.000011965 -0.000000706 54 6 0.000075950 -0.000118875 0.000070073 55 1 -0.000027254 0.000004579 -0.000002307 56 6 -0.000094082 -0.000041132 -0.000101576 57 1 0.000066204 0.000067749 0.000019867 58 1 0.000015296 0.000038453 0.000022286 59 17 -0.000118367 -0.000065440 0.000070870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426896 RMS 0.000252923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt270 Step number 1 out of a maximum of 20 Point Number: 270 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13983 NET REACTION COORDINATE UP TO THIS POINT = 37.67608 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.174842 0.131178 0.070017 2 6 0 -2.629262 0.207565 -0.578993 3 6 0 -2.155074 -1.141106 -0.366963 4 6 0 -2.749333 -2.205801 -1.173363 5 6 0 -4.213517 -2.335066 -0.600939 6 6 0 -4.916739 -0.995689 -0.652850 7 1 0 -2.857259 0.348295 -1.641014 8 1 0 -2.830476 -1.922172 -2.225436 9 1 0 -2.224669 -3.157470 -1.074380 10 1 0 -4.718539 -3.083738 -1.216026 11 1 0 -4.172418 -2.734923 0.416150 12 1 0 -5.077935 -0.707060 -1.698698 13 6 0 -4.843874 1.468060 -0.253719 14 1 0 -4.778241 1.715772 -1.316265 15 1 0 -5.902768 1.375432 0.005083 16 1 0 -4.437404 2.295579 0.329257 17 6 0 -4.145716 -0.071237 1.582991 18 1 0 -3.569629 0.709655 2.084690 19 1 0 -5.171782 -0.012524 1.955279 20 1 0 -3.746277 -1.040176 1.891153 21 6 0 -1.246914 -1.515982 0.724765 22 1 0 -0.255518 -1.635579 0.255961 23 1 0 -1.147290 -0.766131 1.507034 24 1 0 -1.492675 -2.498210 1.137636 25 6 0 -1.781085 1.364774 -0.058343 26 1 0 -2.373477 2.278138 -0.128487 27 1 0 -1.535453 1.242417 1.000002 28 6 0 -0.486498 1.550801 -0.870066 29 1 0 0.131960 0.651096 -0.797230 30 1 0 -0.751339 1.657815 -1.930368 31 6 0 1.423205 2.706839 0.288405 32 1 0 1.906691 3.654710 0.523861 33 6 0 0.298433 2.767721 -0.440878 34 6 0 -0.254285 4.088939 -0.903375 35 1 0 -1.274907 4.260936 -0.543284 36 1 0 0.358507 4.921813 -0.555596 37 1 0 -0.293763 4.134630 -1.997716 38 6 0 2.147740 1.500832 0.802925 39 1 0 1.579526 0.579870 0.635394 40 7 0 -8.039919 -0.926283 0.848066 41 1 0 -8.654136 -1.120927 0.063893 42 1 0 -8.173023 -1.684185 1.509916 43 1 0 -8.404687 -0.090889 1.294038 44 1 0 -5.912029 -1.076470 -0.189553 45 1 0 2.262775 1.599586 1.889236 46 6 0 3.539366 1.352000 0.156107 47 1 0 3.416791 1.276973 -0.928595 48 1 0 4.108122 2.272352 0.343219 49 6 0 4.332445 0.172522 0.662585 50 6 0 4.785898 0.254996 2.092376 51 1 0 3.936752 0.249902 2.784330 52 1 0 5.451064 -0.558122 2.381058 53 1 0 5.322399 1.194830 2.260756 54 6 0 4.609829 -0.842970 -0.172236 55 1 0 4.270569 -0.766966 -1.203660 56 6 0 5.388480 -2.071114 0.136243 57 1 0 4.878816 -2.966772 -0.221508 58 1 0 5.605350 -2.192925 1.195222 59 17 0 6.987216 -2.063169 -0.716870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3816536 0.0793051 0.0703447 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.1835080077 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.30D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000134 0.000047 -0.000045 Rot= 1.000000 0.000018 0.000002 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96711047 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13092770D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74364872D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056945 0.000165664 -0.000018988 2 6 0.000007642 -0.000089909 0.000061673 3 6 0.000015777 0.000072366 -0.000050972 4 6 -0.000044388 0.000046348 -0.000010441 5 6 0.000058519 -0.000035029 0.000021561 6 6 -0.000146991 -0.000056998 -0.000029640 7 1 -0.000043948 0.000028751 -0.000047965 8 1 -0.000004998 -0.000008780 -0.000008372 9 1 0.000015153 -0.000012975 0.000001087 10 1 -0.000020741 0.000003270 -0.000027269 11 1 0.000003707 0.000016746 -0.000021737 12 1 0.000016407 0.000011447 0.000025323 13 6 0.000146032 0.000003934 -0.000000938 14 1 -0.000028962 -0.000012157 0.000055217 15 1 -0.000067163 0.000011195 0.000006057 16 1 0.000008658 -0.000114989 -0.000029392 17 6 0.000022462 0.000095280 0.000021062 18 1 -0.000024199 -0.000019186 -0.000002285 19 1 -0.000015120 0.000002771 0.000021443 20 1 0.000011950 -0.000092041 0.000001856 21 6 0.000086869 0.000022012 -0.000002137 22 1 -0.000051760 0.000012745 0.000048152 23 1 0.000003495 -0.000033986 -0.000023789 24 1 0.000021897 -0.000005892 -0.000006451 25 6 0.000008640 0.000052442 -0.000061146 26 1 0.000008421 -0.000035413 0.000019687 27 1 0.000006787 -0.000015137 0.000044111 28 6 -0.000045571 0.000055872 -0.000038931 29 1 0.000018496 -0.000015661 0.000002134 30 1 0.000021266 -0.000002583 -0.000004674 31 6 0.000069863 0.000048969 0.000050940 32 1 0.000039025 0.000009787 0.000014921 33 6 -0.000094611 -0.000057325 -0.000025048 34 6 -0.000005489 -0.000110623 -0.000102845 35 1 -0.000086135 0.000001602 0.000048184 36 1 0.000086088 0.000080120 0.000073588 37 1 0.000007950 0.000009619 -0.000072773 38 6 -0.000050729 -0.000004272 0.000044195 39 1 -0.000003136 0.000007066 0.000004819 40 7 0.000006053 -0.000150619 0.000154459 41 1 0.000012440 0.000047734 -0.000014639 42 1 0.000019610 0.000156717 -0.000097673 43 1 0.000008180 -0.000040305 -0.000002600 44 1 0.000051749 -0.000029266 -0.000027358 45 1 -0.000003048 -0.000008705 -0.000038066 46 6 0.000041462 0.000047256 0.000012439 47 1 0.000016304 0.000000052 0.000025370 48 1 0.000001328 -0.000010506 -0.000024920 49 6 0.000001038 0.000061690 0.000054159 50 6 -0.000083232 -0.000043631 -0.000101165 51 1 0.000038791 -0.000029257 0.000017328 52 1 0.000020368 0.000051054 0.000007300 53 1 -0.000056390 0.000006227 -0.000031122 54 6 0.000003727 -0.000000787 0.000049740 55 1 -0.000029201 0.000001898 -0.000024480 56 6 -0.000013205 -0.000045408 0.000034873 57 1 0.000013235 -0.000009634 0.000016684 58 1 -0.000004670 0.000016186 -0.000021311 59 17 -0.000052645 -0.000055750 0.000030769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165664 RMS 0.000049160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt271 Step number 1 out of a maximum of 20 Point Number: 271 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13639 NET REACTION COORDINATE UP TO THIS POINT = 37.81246 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.172898 0.130383 0.070222 2 6 0 -2.628155 0.207847 -0.580501 3 6 0 -2.153522 -1.140918 -0.370821 4 6 0 -2.748659 -2.204633 -1.177838 5 6 0 -4.212033 -2.335229 -0.603759 6 6 0 -4.915764 -0.995939 -0.652980 7 1 0 -2.857829 0.350047 -1.642032 8 1 0 -2.831138 -1.919637 -2.229457 9 1 0 -2.223461 -3.156302 -1.080968 10 1 0 -4.717681 -3.083138 -1.219288 11 1 0 -4.169507 -2.736488 0.412739 12 1 0 -5.078239 -0.705965 -1.698179 13 6 0 -4.842299 1.467334 -0.251325 14 1 0 -4.779007 1.715868 -1.313750 15 1 0 -5.900890 1.374681 0.009464 16 1 0 -4.434522 2.293848 0.331612 17 6 0 -4.142200 -0.073670 1.583058 18 1 0 -3.566953 0.707444 2.085190 19 1 0 -5.168052 -0.017054 1.956227 20 1 0 -3.740979 -1.042458 1.889693 21 6 0 -1.243776 -1.517140 0.719270 22 1 0 -0.253276 -1.637369 0.249175 23 1 0 -1.142585 -0.768000 1.502041 24 1 0 -1.489631 -2.499604 1.131733 25 6 0 -1.779487 1.364500 -0.059416 26 1 0 -2.372039 2.277835 -0.127463 27 1 0 -1.532587 1.240733 0.998559 28 6 0 -0.485679 1.551865 -0.872161 29 1 0 0.133561 0.652496 -0.800324 30 1 0 -0.751107 1.659329 -1.932245 31 6 0 1.422211 2.708871 0.288816 32 1 0 1.905234 3.656872 0.524677 33 6 0 0.298465 2.769036 -0.442332 34 6 0 -0.253811 4.089918 -0.906438 35 1 0 -1.276754 4.259661 -0.551329 36 1 0 0.355790 4.923575 -0.554474 37 1 0 -0.287742 4.136539 -2.001091 38 6 0 2.146326 1.502917 0.804091 39 1 0 1.577526 0.582120 0.637646 40 7 0 -8.035447 -0.925648 0.855964 41 1 0 -8.651848 -1.116022 0.072564 42 1 0 -8.167859 -1.685667 1.514968 43 1 0 -8.398040 -0.091646 1.306344 44 1 0 -5.910110 -1.077814 -0.188212 45 1 0 2.261912 1.602316 1.890160 46 6 0 3.537654 1.352995 0.156535 47 1 0 3.414538 1.277126 -0.927965 48 1 0 4.106981 2.273225 0.342272 49 6 0 4.330328 0.173563 0.663621 50 6 0 4.784593 0.257223 2.092858 51 1 0 3.936131 0.253301 2.785661 52 1 0 5.449596 -0.555860 2.382070 53 1 0 5.321721 1.197007 2.259721 54 6 0 4.606645 -0.843230 -0.170052 55 1 0 4.266638 -0.768364 -1.201359 56 6 0 5.384846 -2.071543 0.139503 57 1 0 4.874267 -2.967499 -0.216292 58 1 0 5.602677 -2.191682 1.198464 59 17 0 6.982975 -2.066044 -0.715148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3812468 0.0793798 0.0703997 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.3634404722 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000180 0.000045 0.000001 Rot= 1.000000 0.000056 -0.000005 0.000020 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96711565 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13170065D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74367165D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023057 0.000008921 0.000026179 2 6 -0.000007667 -0.000043707 0.000009345 3 6 0.000078745 0.000032255 -0.000023797 4 6 -0.000014166 -0.000032773 -0.000036921 5 6 0.000059097 -0.000012326 0.000009720 6 6 0.000062108 -0.000049829 0.000022883 7 1 -0.000007356 0.000007481 -0.000015421 8 1 -0.000013143 -0.000000530 0.000003961 9 1 -0.000010960 0.000017289 0.000009582 10 1 -0.000009426 0.000001760 -0.000016772 11 1 -0.000002066 0.000024606 -0.000031346 12 1 -0.000022312 0.000008330 -0.000013147 13 6 -0.000102053 -0.000079644 -0.000003437 14 1 0.000012133 0.000004176 0.000016005 15 1 0.000043099 0.000016801 -0.000001085 16 1 0.000045938 0.000069897 0.000040338 17 6 0.000038923 -0.000006022 -0.000043874 18 1 0.000017388 0.000017185 0.000015678 19 1 -0.000024838 0.000008429 0.000013736 20 1 -0.000011680 -0.000038922 -0.000006105 21 6 -0.000044965 -0.000004489 0.000037051 22 1 0.000038480 0.000022212 -0.000013329 23 1 -0.000000142 -0.000046243 -0.000036842 24 1 0.000014769 0.000034937 -0.000014293 25 6 0.000051351 -0.000000847 0.000006110 26 1 -0.000005492 0.000006583 -0.000001006 27 1 -0.000008203 -0.000009620 -0.000009202 28 6 -0.000005048 -0.000019128 0.000004614 29 1 -0.000020409 0.000024718 0.000007038 30 1 0.000000989 0.000014880 -0.000003702 31 6 -0.000051835 -0.000016501 -0.000039350 32 1 0.000020342 0.000009955 0.000013126 33 6 0.000039249 0.000041950 0.000015729 34 6 -0.000078773 -0.000062266 -0.000081567 35 1 0.000022532 0.000011175 -0.000011537 36 1 0.000035295 0.000001136 0.000019938 37 1 0.000006942 0.000011766 0.000037799 38 6 -0.000005533 0.000017587 -0.000036658 39 1 0.000005365 0.000006520 -0.000019786 40 7 0.000062633 0.000145832 0.000048537 41 1 -0.000025361 0.000006312 -0.000061452 42 1 -0.000023363 -0.000107428 0.000075315 43 1 0.000030818 -0.000033352 -0.000022656 44 1 -0.000021760 0.000019707 -0.000008686 45 1 0.000015090 0.000014459 0.000027451 46 6 -0.000013291 0.000000443 0.000030662 47 1 -0.000013638 -0.000016555 -0.000028384 48 1 0.000002850 0.000004634 0.000015096 49 6 0.000001724 -0.000039169 0.000000419 50 6 0.000009864 -0.000001903 0.000029246 51 1 0.000019451 -0.000020143 -0.000006933 52 1 0.000020419 0.000059231 -0.000004343 53 1 -0.000061962 -0.000009692 -0.000008926 54 6 -0.000005491 -0.000002833 0.000004172 55 1 -0.000007231 -0.000001045 -0.000006510 56 6 -0.000015531 0.000017007 0.000012997 57 1 0.000025393 0.000015626 0.000016028 58 1 0.000000697 0.000000312 -0.000020684 59 17 -0.000124934 -0.000049144 0.000058993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145832 RMS 0.000033815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt272 Step number 1 out of a maximum of 20 Point Number: 272 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14539 NET REACTION COORDINATE UP TO THIS POINT = 37.95785 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.171025 0.128991 0.071305 2 6 0 -2.626727 0.208034 -0.581133 3 6 0 -2.151575 -1.141059 -0.373951 4 6 0 -2.747246 -2.203985 -1.181836 5 6 0 -4.210015 -2.335411 -0.606676 6 6 0 -4.913626 -0.996071 -0.653105 7 1 0 -2.857556 0.351509 -1.642186 8 1 0 -2.830875 -1.917546 -2.233019 9 1 0 -2.222029 -3.155688 -1.086499 10 1 0 -4.716150 -3.082356 -1.222962 11 1 0 -4.166767 -2.738234 0.408997 12 1 0 -5.078191 -0.704551 -1.697742 13 6 0 -4.841038 1.466575 -0.246781 14 1 0 -4.775907 1.718548 -1.308376 15 1 0 -5.899755 1.372004 0.011908 16 1 0 -4.435006 2.292091 0.339427 17 6 0 -4.138386 -0.077942 1.583559 18 1 0 -3.558870 0.700092 2.085897 19 1 0 -5.163229 -0.017461 1.958771 20 1 0 -3.740697 -1.048867 1.887933 21 6 0 -1.240780 -1.518631 0.714716 22 1 0 -0.250640 -1.638246 0.242758 23 1 0 -1.138165 -0.770255 1.497831 24 1 0 -1.486128 -2.501361 1.126747 25 6 0 -1.778257 1.364646 -0.059270 26 1 0 -2.371267 2.277878 -0.126110 27 1 0 -1.530483 1.239838 0.998211 28 6 0 -0.485399 1.553410 -0.873082 29 1 0 0.134538 0.654568 -0.802195 30 1 0 -0.752113 1.661173 -1.932806 31 6 0 1.421932 2.711300 0.287217 32 1 0 1.904820 3.659490 0.522669 33 6 0 0.298383 2.771061 -0.443994 34 6 0 -0.254273 4.091397 -0.908827 35 1 0 -1.276057 4.262565 -0.551838 36 1 0 0.356578 4.925113 -0.559683 37 1 0 -0.290677 4.136386 -2.003203 38 6 0 2.145642 1.505693 0.803613 39 1 0 1.576344 0.585017 0.638307 40 7 0 -8.030656 -0.924804 0.859971 41 1 0 -8.649056 -1.109613 0.076019 42 1 0 -8.162529 -1.689362 1.514346 43 1 0 -8.392346 -0.093584 1.316779 44 1 0 -5.908042 -1.078427 -0.187739 45 1 0 2.261571 1.606612 1.889661 46 6 0 3.536698 1.353994 0.156099 47 1 0 3.413184 1.276554 -0.928313 48 1 0 4.106508 2.274196 0.340612 49 6 0 4.328743 0.174770 0.664613 50 6 0 4.783882 0.260381 2.093695 51 1 0 3.935569 0.257763 2.786571 52 1 0 5.448550 -0.552712 2.383662 53 1 0 5.321485 1.200046 2.259255 54 6 0 4.603459 -0.843379 -0.167744 55 1 0 4.263024 -0.769655 -1.198979 56 6 0 5.380587 -2.071793 0.143121 57 1 0 4.868610 -2.967839 -0.210276 58 1 0 5.599742 -2.190572 1.202001 59 17 0 6.977287 -2.069406 -0.713726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3807979 0.0794678 0.0704598 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.5842517149 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000199 0.000069 -0.000006 Rot= 1.000000 0.000033 -0.000003 0.000011 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96711920 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13138700D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74450062D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195195 0.000128939 0.000037640 2 6 0.000002780 -0.000096472 0.000054514 3 6 0.000037165 0.000082286 0.000000438 4 6 -0.000038359 0.000129364 -0.000032277 5 6 0.000033143 0.000011765 -0.000075550 6 6 -0.000501515 -0.000093360 -0.000103243 7 1 -0.000032232 0.000035341 -0.000035521 8 1 0.000012194 -0.000026427 0.000027748 9 1 0.000040623 -0.000018866 -0.000004079 10 1 -0.000030837 0.000013914 -0.000019982 11 1 0.000021089 -0.000018375 0.000061174 12 1 0.000100848 0.000000654 0.000074102 13 6 0.000133883 0.000059640 -0.000056069 14 1 -0.000042190 -0.000000042 0.000066144 15 1 -0.000090610 0.000014236 0.000024309 16 1 0.000008883 -0.000145127 -0.000050398 17 6 0.000102929 0.000117680 0.000067207 18 1 -0.000053330 -0.000053376 -0.000010548 19 1 -0.000050437 -0.000017018 0.000021146 20 1 0.000015425 -0.000049238 -0.000018543 21 6 0.000213766 -0.000007258 -0.000124773 22 1 -0.000171132 0.000006260 0.000106203 23 1 -0.000013466 0.000020263 0.000043924 24 1 0.000022572 0.000009955 -0.000035909 25 6 -0.000008265 -0.000017848 -0.000140562 26 1 -0.000005722 -0.000049934 0.000022424 27 1 0.000018810 -0.000013939 0.000088997 28 6 -0.000029658 0.000025428 -0.000040361 29 1 0.000015158 -0.000029219 -0.000001723 30 1 0.000014123 -0.000010559 -0.000011682 31 6 0.000070095 0.000077811 0.000032825 32 1 0.000036046 -0.000002615 0.000006605 33 6 -0.000107978 -0.000043750 -0.000023483 34 6 0.000020812 -0.000077339 -0.000043276 35 1 -0.000136417 -0.000005345 0.000063107 36 1 0.000097610 0.000088407 0.000065784 37 1 0.000014669 0.000014547 -0.000133823 38 6 0.000000065 -0.000008373 0.000089110 39 1 -0.000008407 -0.000002319 0.000015916 40 7 -0.000353154 0.000029573 -0.000067486 41 1 0.000280918 0.000086848 0.000355095 42 1 -0.000002489 0.000097029 -0.000124802 43 1 0.000109414 -0.000203245 -0.000124931 44 1 0.000181686 -0.000023132 -0.000032005 45 1 -0.000009937 -0.000028733 -0.000063323 46 6 0.000003915 0.000057333 -0.000005021 47 1 0.000012052 0.000010648 0.000011378 48 1 0.000008982 -0.000010998 -0.000019755 49 6 -0.000009985 0.000118332 0.000132851 50 6 -0.000038182 -0.000086434 -0.000118136 51 1 -0.000001422 -0.000026759 0.000041328 52 1 0.000015625 0.000060124 0.000004687 53 1 -0.000048616 0.000024318 -0.000038801 54 6 -0.000007455 -0.000018843 0.000004800 55 1 -0.000021665 -0.000002360 -0.000009371 56 6 0.000020798 -0.000092447 0.000066026 57 1 0.000002779 -0.000018947 -0.000008611 58 1 -0.000012272 0.000041247 -0.000034296 59 17 -0.000038320 -0.000063244 0.000022853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501515 RMS 0.000086558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt273 Step number 1 out of a maximum of 20 Point Number: 273 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14893 NET REACTION COORDINATE UP TO THIS POINT = 38.10678 # OF POINTS ALONG THE PATH = 273 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.169050 0.128175 0.071470 2 6 0 -2.626120 0.208270 -0.582928 3 6 0 -2.150451 -1.140766 -0.378091 4 6 0 -2.747076 -2.202346 -1.186672 5 6 0 -4.209115 -2.335406 -0.609838 6 6 0 -4.913981 -0.996324 -0.653079 7 1 0 -2.858633 0.353335 -1.643466 8 1 0 -2.831803 -1.914569 -2.237271 9 1 0 -2.221015 -3.153978 -1.093910 10 1 0 -4.715856 -3.081567 -1.226546 11 1 0 -4.163873 -2.739784 0.405500 12 1 0 -5.078132 -0.703300 -1.696820 13 6 0 -4.840168 1.465721 -0.244563 14 1 0 -4.779595 1.717273 -1.306358 15 1 0 -5.898036 1.371708 0.018939 16 1 0 -4.431013 2.290617 0.339587 17 6 0 -4.134628 -0.080177 1.583661 18 1 0 -3.559786 0.700555 2.086721 19 1 0 -5.160031 -0.026667 1.959074 20 1 0 -3.731113 -1.049176 1.886676 21 6 0 -1.238102 -1.519837 0.708684 22 1 0 -0.249426 -1.641256 0.235929 23 1 0 -1.134035 -0.772283 1.492707 24 1 0 -1.484432 -2.502655 1.119808 25 6 0 -1.776879 1.363623 -0.060547 26 1 0 -2.370159 2.276787 -0.124560 27 1 0 -1.527937 1.237129 0.996735 28 6 0 -0.484813 1.553913 -0.875274 29 1 0 0.135865 0.655399 -0.805604 30 1 0 -0.752108 1.662358 -1.934727 31 6 0 1.420503 2.713015 0.288256 32 1 0 1.902849 3.661344 0.524350 33 6 0 0.297976 2.771958 -0.444983 34 6 0 -0.254205 4.091959 -0.911745 35 1 0 -1.281204 4.257731 -0.565630 36 1 0 0.349935 4.926983 -0.552488 37 1 0 -0.278168 4.140524 -2.006898 38 6 0 2.144188 1.507349 0.805225 39 1 0 1.574258 0.586872 0.640890 40 7 0 -8.027784 -0.923453 0.868721 41 1 0 -8.645537 -1.105771 0.085720 42 1 0 -8.159898 -1.689203 1.521344 43 1 0 -8.386720 -0.092832 1.326741 44 1 0 -5.906473 -1.079561 -0.185822 45 1 0 2.260717 1.608453 1.890947 46 6 0 3.534896 1.354924 0.156742 47 1 0 3.410583 1.276583 -0.927533 48 1 0 4.105248 2.275054 0.339700 49 6 0 4.326975 0.175820 0.665829 50 6 0 4.783081 0.262503 2.094125 51 1 0 3.935668 0.259592 2.788185 52 1 0 5.448956 -0.549449 2.384252 53 1 0 5.319847 1.203008 2.258183 54 6 0 4.601195 -0.843564 -0.165498 55 1 0 4.259892 -0.771039 -1.196567 56 6 0 5.378539 -2.072122 0.146404 57 1 0 4.865698 -2.968679 -0.204747 58 1 0 5.598628 -2.188687 1.205245 59 17 0 6.974798 -2.071726 -0.712354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3804699 0.0795154 0.0704974 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.6790667147 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000142 0.000037 0.000001 Rot= 1.000000 0.000021 -0.000007 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96712216 A.U. after 12 cycles NFock= 12 Conv=0.63D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13294977D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74385590D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204723 -0.000006320 0.000027044 2 6 -0.000086245 -0.000086087 -0.000007196 3 6 0.000060814 0.000062210 -0.000079690 4 6 -0.000032731 -0.000120560 -0.000063054 5 6 0.000024162 -0.000040128 0.000170140 6 6 0.000712966 -0.000047244 0.000087345 7 1 0.000008080 0.000006386 -0.000012104 8 1 -0.000031971 0.000040980 -0.000048777 9 1 -0.000045425 0.000012255 0.000034084 10 1 -0.000004396 -0.000027524 -0.000011124 11 1 -0.000029107 0.000047701 -0.000143506 12 1 -0.000157508 0.000060842 -0.000193012 13 6 -0.000057920 -0.000147316 0.000067699 14 1 -0.000011084 0.000013663 -0.000034795 15 1 0.000092264 0.000022767 -0.000021184 16 1 0.000032581 0.000117307 0.000064547 17 6 -0.000105733 -0.000050948 -0.000043714 18 1 0.000035852 0.000031418 0.000043003 19 1 0.000091034 0.000024013 -0.000021110 20 1 -0.000006816 -0.000021128 -0.000008355 21 6 -0.000203820 0.000063807 0.000187843 22 1 0.000240327 0.000037918 -0.000103746 23 1 0.000016884 -0.000098776 -0.000091352 24 1 -0.000002039 -0.000027801 0.000044299 25 6 0.000054116 0.000084179 0.000135746 26 1 0.000025795 0.000030584 -0.000028483 27 1 -0.000003214 -0.000012452 -0.000078633 28 6 0.000022085 0.000042634 0.000053240 29 1 0.000001147 0.000003715 0.000011706 30 1 -0.000001754 0.000024375 -0.000030372 31 6 -0.000070660 -0.000059156 -0.000046218 32 1 -0.000012060 -0.000007710 0.000004447 33 6 0.000068824 0.000013967 -0.000004978 34 6 -0.000067636 0.000136196 -0.000071615 35 1 0.000225365 0.000003764 -0.000082148 36 1 -0.000128049 -0.000165729 -0.000087960 37 1 -0.000008438 -0.000009906 0.000244400 38 6 -0.000029837 0.000066553 -0.000106260 39 1 0.000019696 -0.000006286 -0.000027359 40 7 0.000752029 -0.000309623 0.000476128 41 1 -0.000535852 -0.000112856 -0.000703898 42 1 -0.000003736 0.000053768 0.000016954 43 1 -0.000174406 0.000378821 0.000248852 44 1 -0.000277461 -0.000005429 0.000070565 45 1 0.000016470 0.000034602 0.000070794 46 6 -0.000044864 -0.000087875 -0.000022190 47 1 0.000002709 -0.000009555 0.000021579 48 1 -0.000004538 0.000005719 0.000027739 49 6 0.000007062 -0.000117499 -0.000113233 50 6 0.000026392 0.000105624 0.000104393 51 1 -0.000001797 -0.000016741 -0.000002304 52 1 0.000045531 0.000018240 -0.000011108 53 1 -0.000060521 -0.000023279 0.000012309 54 6 0.000020086 -0.000033176 0.000018322 55 1 0.000006679 -0.000013360 -0.000001129 56 6 -0.000054876 0.000142674 -0.000063075 57 1 0.000063489 0.000045330 -0.000010300 58 1 0.000041454 -0.000008285 0.000003036 59 17 -0.000254678 -0.000059260 0.000127767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752029 RMS 0.000140157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt274 Step number 1 out of a maximum of 20 Point Number: 274 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14399 NET REACTION COORDINATE UP TO THIS POINT = 38.25076 # OF POINTS ALONG THE PATH = 274 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.168014 0.127385 0.072256 2 6 0 -2.625321 0.208472 -0.583243 3 6 0 -2.148668 -1.141040 -0.381771 4 6 0 -2.746373 -2.201918 -1.190952 5 6 0 -4.207197 -2.335659 -0.611870 6 6 0 -4.911283 -0.996734 -0.653435 7 1 0 -2.858946 0.355307 -1.643323 8 1 0 -2.833252 -1.912307 -2.241021 9 1 0 -2.220140 -3.153508 -1.099995 10 1 0 -4.714681 -3.081335 -1.228679 11 1 0 -4.160979 -2.740798 0.402695 12 1 0 -5.079071 -0.702293 -1.697102 13 6 0 -4.839235 1.465067 -0.241115 14 1 0 -4.780528 1.717580 -1.302828 15 1 0 -5.896205 1.371313 0.024058 16 1 0 -4.428918 2.289905 0.343066 17 6 0 -4.131812 -0.083240 1.583940 18 1 0 -3.558662 0.698643 2.087439 19 1 0 -5.156663 -0.033242 1.960509 20 1 0 -3.724836 -1.051453 1.885050 21 6 0 -1.233993 -1.521882 0.702783 22 1 0 -0.245897 -1.642901 0.226227 23 1 0 -1.126780 -0.775141 1.486580 24 1 0 -1.479629 -2.504929 1.113968 25 6 0 -1.775730 1.363435 -0.059871 26 1 0 -2.369033 2.276715 -0.122157 27 1 0 -1.525333 1.235113 0.996625 28 6 0 -0.484831 1.555009 -0.876150 29 1 0 0.136446 0.656861 -0.808168 30 1 0 -0.753535 1.664271 -1.935227 31 6 0 1.419510 2.714048 0.288001 32 1 0 1.901280 3.662437 0.525058 33 6 0 0.297654 2.772898 -0.445862 34 6 0 -0.253811 4.092347 -0.914114 35 1 0 -1.284082 4.255028 -0.577216 36 1 0 0.344898 4.927839 -0.547723 37 1 0 -0.268151 4.142879 -2.009096 38 6 0 2.142801 1.508647 0.805130 39 1 0 1.572558 0.588249 0.641521 40 7 0 -8.023064 -0.921206 0.873834 41 1 0 -8.646441 -1.096855 0.090487 42 1 0 -8.155295 -1.690369 1.522916 43 1 0 -8.379534 -0.091670 1.339293 44 1 0 -5.904575 -1.080359 -0.185663 45 1 0 2.259807 1.610812 1.890910 46 6 0 3.533150 1.355130 0.156300 47 1 0 3.408106 1.275310 -0.927753 48 1 0 4.103832 2.275429 0.337946 49 6 0 4.325343 0.176774 0.666597 50 6 0 4.781494 0.265843 2.094952 51 1 0 3.933841 0.262350 2.788658 52 1 0 5.448653 -0.545082 2.385717 53 1 0 5.316744 1.207171 2.258484 54 6 0 4.598933 -0.843412 -0.163643 55 1 0 4.257182 -0.772297 -1.194687 56 6 0 5.375598 -2.071435 0.149701 57 1 0 4.861672 -2.968398 -0.198834 58 1 0 5.597538 -2.186135 1.208419 59 17 0 6.970224 -2.074055 -0.711065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3802017 0.0795918 0.0705549 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1939.9323183715 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.29D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000168 0.000076 -0.000019 Rot= 1.000000 0.000014 -0.000005 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96712403 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13282326D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74423860D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258932 -0.000110657 -0.000023894 2 6 0.000021756 -0.000116794 -0.000011799 3 6 0.000046993 0.000037814 0.000063138 4 6 0.000081807 0.000145261 -0.000028785 5 6 0.000052712 -0.000040488 -0.000166154 6 6 -0.000808014 0.000210763 -0.000120564 7 1 0.000007040 0.000014340 0.000003504 8 1 0.000008099 -0.000045296 0.000033852 9 1 0.000019958 -0.000022417 -0.000018285 10 1 -0.000018498 0.000025181 0.000015095 11 1 0.000019037 -0.000027424 0.000095824 12 1 0.000186062 -0.000098123 0.000268904 13 6 0.000186710 0.000158745 0.000002542 14 1 -0.000010695 0.000017147 -0.000016752 15 1 -0.000227065 -0.000027584 0.000053977 16 1 -0.000037861 -0.000126578 -0.000062537 17 6 0.000158271 -0.000021686 0.000016220 18 1 0.000004970 -0.000052677 0.000016995 19 1 -0.000095254 0.000026913 0.000022703 20 1 -0.000039085 0.000016403 -0.000001044 21 6 0.000292404 -0.000039694 -0.000415600 22 1 -0.000330536 0.000018318 0.000200091 23 1 -0.000010460 0.000083648 0.000128406 24 1 0.000033478 0.000011042 -0.000028557 25 6 0.000050260 -0.000073793 -0.000102181 26 1 0.000006828 -0.000001798 0.000020341 27 1 0.000003722 0.000005724 0.000058172 28 6 -0.000026767 -0.000022018 -0.000060944 29 1 0.000010054 -0.000049111 0.000018032 30 1 -0.000006504 0.000010449 0.000006177 31 6 0.000018213 0.000102338 0.000050194 32 1 0.000007510 -0.000007841 -0.000027629 33 6 -0.000052486 0.000003169 -0.000039478 34 6 -0.000046929 0.000129744 -0.000051810 35 1 0.000079445 -0.000007881 0.000001943 36 1 -0.000016707 -0.000015890 -0.000076274 37 1 -0.000012969 0.000031089 0.000069456 38 6 0.000055625 -0.000019881 0.000126012 39 1 0.000005576 -0.000013838 0.000005853 40 7 -0.000990184 0.000382055 -0.000342113 41 1 0.000767118 0.000170862 0.001020806 42 1 -0.000038608 0.000145989 -0.000235900 43 1 0.000304033 -0.000689540 -0.000404262 44 1 0.000241311 -0.000033889 -0.000072087 45 1 0.000001060 -0.000036856 -0.000053433 46 6 -0.000015973 0.000039862 -0.000012742 47 1 0.000027910 0.000010020 -0.000003437 48 1 -0.000049028 -0.000027546 -0.000014545 49 6 -0.000054576 0.000143116 0.000035963 50 6 0.000056682 -0.000145549 -0.000004136 51 1 0.000003303 -0.000049953 0.000034813 52 1 -0.000041486 0.000111605 -0.000004858 53 1 -0.000026832 0.000032040 -0.000035621 54 6 -0.000047518 -0.000017124 -0.000017757 55 1 0.000003265 0.000009765 0.000022754 56 6 0.000037999 -0.000134248 0.000058235 57 1 0.000047457 0.000029882 0.000009812 58 1 -0.000032783 0.000012285 -0.000015402 59 17 -0.000068782 -0.000059394 0.000008767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020806 RMS 0.000178297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt275 Step number 1 out of a maximum of 20 Point Number: 275 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14170 NET REACTION COORDINATE UP TO THIS POINT = 38.39246 # OF POINTS ALONG THE PATH = 275 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.165717 0.125939 0.073250 2 6 0 -2.624479 0.208470 -0.584569 3 6 0 -2.147515 -1.140900 -0.385605 4 6 0 -2.746112 -2.200067 -1.195852 5 6 0 -4.206538 -2.335352 -0.615563 6 6 0 -4.912456 -0.996214 -0.652827 7 1 0 -2.859599 0.356822 -1.644068 8 1 0 -2.833916 -1.909086 -2.245425 9 1 0 -2.219487 -3.151780 -1.107553 10 1 0 -4.714561 -3.079797 -1.233227 11 1 0 -4.158546 -2.742921 0.398297 12 1 0 -5.078781 -0.700302 -1.695088 13 6 0 -4.837870 1.464440 -0.236821 14 1 0 -4.777792 1.720518 -1.297566 15 1 0 -5.895747 1.367859 0.026942 16 1 0 -4.429109 2.287175 0.350519 17 6 0 -4.127234 -0.087184 1.584598 18 1 0 -3.550941 0.691855 2.088856 19 1 0 -5.151498 -0.034642 1.962916 20 1 0 -3.722953 -1.057144 1.883568 21 6 0 -1.230965 -1.523443 0.696476 22 1 0 -0.244523 -1.644730 0.219469 23 1 0 -1.123192 -0.777846 1.481769 24 1 0 -1.476205 -2.507231 1.106480 25 6 0 -1.774595 1.362792 -0.060527 26 1 0 -2.368132 2.275958 -0.120683 27 1 0 -1.523323 1.233252 0.995737 28 6 0 -0.484546 1.555421 -0.877637 29 1 0 0.137457 0.657593 -0.809795 30 1 0 -0.754118 1.664771 -1.936418 31 6 0 1.418169 2.716172 0.288044 32 1 0 1.899894 3.664789 0.524227 33 6 0 0.297252 2.774109 -0.447649 34 6 0 -0.254028 4.093254 -0.918129 35 1 0 -1.283829 4.256836 -0.581515 36 1 0 0.345176 4.929012 -0.553716 37 1 0 -0.268559 4.142460 -2.012865 38 6 0 2.141389 1.510836 0.806798 39 1 0 1.570425 0.590529 0.644928 40 7 0 -8.020417 -0.920028 0.880309 41 1 0 -8.640575 -1.093382 0.098076 42 1 0 -8.153174 -1.690707 1.526128 43 1 0 -8.374617 -0.092534 1.346661 44 1 0 -5.903767 -1.081667 -0.183409 45 1 0 2.259269 1.614074 1.892196 46 6 0 3.531117 1.355912 0.156835 47 1 0 3.405504 1.275077 -0.926974 48 1 0 4.102115 2.276217 0.336966 49 6 0 4.323451 0.177796 0.667933 50 6 0 4.781205 0.268228 2.095764 51 1 0 3.934582 0.265079 2.790771 52 1 0 5.448993 -0.541675 2.386869 53 1 0 5.316175 1.210251 2.257196 54 6 0 4.596455 -0.843719 -0.161230 55 1 0 4.253716 -0.773568 -1.191943 56 6 0 5.373579 -2.071919 0.153069 57 1 0 4.858771 -2.969093 -0.193247 58 1 0 5.596154 -2.184582 1.211835 59 17 0 6.967498 -2.076281 -0.709810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3798453 0.0796419 0.0705930 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.0270060202 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000168 0.000029 -0.000007 Rot= 1.000000 0.000003 -0.000009 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96712762 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13328189D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74421669D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181989 0.000100368 0.000067639 2 6 -0.000115097 0.000017720 0.000040079 3 6 0.000136305 -0.000029780 -0.000092069 4 6 -0.000100160 -0.000090847 -0.000130039 5 6 -0.000077691 0.000055860 0.000131831 6 6 0.000944529 -0.000376591 0.000200335 7 1 -0.000000207 0.000010932 -0.000020245 8 1 -0.000012878 0.000036127 0.000014471 9 1 -0.000046485 -0.000005599 0.000031599 10 1 -0.000023636 -0.000043313 -0.000027152 11 1 -0.000026829 0.000045526 -0.000099369 12 1 -0.000230150 0.000132134 -0.000363741 13 6 -0.000235882 -0.000259742 0.000094065 14 1 -0.000060658 0.000005837 -0.000035057 15 1 0.000270191 0.000103718 -0.000079579 16 1 0.000046416 0.000139526 0.000105672 17 6 -0.000019470 -0.000012782 0.000042209 18 1 0.000004971 -0.000006240 -0.000017473 19 1 0.000013151 0.000009117 -0.000000237 20 1 -0.000014875 -0.000022069 -0.000024348 21 6 -0.000348715 0.000019393 0.000283516 22 1 0.000333680 0.000038124 -0.000160389 23 1 0.000027579 -0.000082655 -0.000047283 24 1 -0.000014258 0.000086012 -0.000021185 25 6 0.000033479 -0.000066450 0.000046942 26 1 -0.000020760 0.000070617 -0.000028973 27 1 0.000007918 -0.000010757 -0.000023178 28 6 0.000073444 0.000032941 0.000028843 29 1 -0.000022767 0.000038752 -0.000028163 30 1 0.000018211 -0.000013698 -0.000028535 31 6 -0.000006331 -0.000066126 -0.000031673 32 1 -0.000006971 -0.000009095 0.000003947 33 6 0.000011303 0.000056024 -0.000012856 34 6 0.000205075 -0.000110207 0.000029366 35 1 -0.000150177 0.000018614 0.000111595 36 1 0.000036409 0.000067475 0.000036279 37 1 -0.000004620 -0.000040548 -0.000132835 38 6 -0.000090585 0.000090622 -0.000109893 39 1 0.000015860 0.000006550 -0.000015448 40 7 0.001255045 -0.000219470 0.000494871 41 1 -0.000906201 -0.000155886 -0.001183360 42 1 -0.000022563 -0.000295280 0.000333825 43 1 -0.000301125 0.000676980 0.000391412 44 1 -0.000222356 0.000061677 0.000077391 45 1 0.000013639 0.000023691 0.000038012 46 6 0.000014083 -0.000058802 0.000103722 47 1 -0.000016471 -0.000020058 -0.000059932 48 1 0.000000736 -0.000000677 0.000007922 49 6 0.000048101 -0.000107200 -0.000021788 50 6 -0.000045962 0.000172514 -0.000040002 51 1 -0.000010074 -0.000021555 -0.000000713 52 1 0.000083926 -0.000037689 -0.000013971 53 1 -0.000066142 -0.000055181 0.000008429 54 6 0.000031464 -0.000018898 0.000119352 55 1 0.000015678 -0.000034838 -0.000035766 56 6 -0.000079745 0.000266799 -0.000027322 57 1 0.000050650 -0.000033391 -0.000042169 58 1 0.000049515 -0.000018493 -0.000014447 59 17 -0.000259530 -0.000059735 0.000125868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255045 RMS 0.000207302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt276 Step number 1 out of a maximum of 20 Point Number: 276 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14023 NET REACTION COORDINATE UP TO THIS POINT = 38.53269 # OF POINTS ALONG THE PATH = 276 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.164878 0.125376 0.074284 2 6 0 -2.624624 0.208751 -0.585099 3 6 0 -2.146935 -1.140957 -0.388779 4 6 0 -2.746429 -2.198821 -1.200428 5 6 0 -4.206184 -2.335201 -0.618862 6 6 0 -4.910005 -0.996354 -0.653122 7 1 0 -2.860993 0.358563 -1.644192 8 1 0 -2.835472 -1.904649 -2.248978 9 1 0 -2.219369 -3.150598 -1.115450 10 1 0 -4.714608 -3.078159 -1.238355 11 1 0 -4.157583 -2.745313 0.393586 12 1 0 -5.082184 -0.697745 -1.695314 13 6 0 -4.837072 1.464125 -0.232755 14 1 0 -4.772875 1.725566 -1.292013 15 1 0 -5.894956 1.365727 0.025306 16 1 0 -4.431982 2.284822 0.360920 17 6 0 -4.124053 -0.090775 1.585101 18 1 0 -3.536761 0.680406 2.088496 19 1 0 -5.145953 -0.027821 1.967384 20 1 0 -3.729292 -1.066104 1.879784 21 6 0 -1.228997 -1.524970 0.692097 22 1 0 -0.241893 -1.642842 0.211940 23 1 0 -1.120959 -0.781146 1.478474 24 1 0 -1.472811 -2.510105 1.099141 25 6 0 -1.774025 1.362412 -0.061217 26 1 0 -2.367554 2.275719 -0.121095 27 1 0 -1.521617 1.232203 0.994706 28 6 0 -0.484165 1.555693 -0.878747 29 1 0 0.138416 0.658407 -0.811298 30 1 0 -0.753512 1.664236 -1.937801 31 6 0 1.417855 2.717084 0.286583 32 1 0 1.899648 3.665957 0.521699 33 6 0 0.297205 2.774470 -0.449378 34 6 0 -0.254168 4.092993 -0.920607 35 1 0 -1.278775 4.262867 -0.571274 36 1 0 0.352609 4.928558 -0.569434 37 1 0 -0.283169 4.135233 -2.015336 38 6 0 2.140197 1.512579 0.807490 39 1 0 1.568475 0.592322 0.648253 40 7 0 -8.017004 -0.918365 0.885763 41 1 0 -8.645505 -1.082185 0.102538 42 1 0 -8.147497 -1.696131 1.525470 43 1 0 -8.370343 -0.094110 1.364972 44 1 0 -5.901400 -1.081695 -0.181329 45 1 0 2.258609 1.618780 1.892760 46 6 0 3.529530 1.355627 0.157140 47 1 0 3.402400 1.272876 -0.926533 48 1 0 4.101167 2.276177 0.335026 49 6 0 4.322281 0.178188 0.669152 50 6 0 4.780060 0.270172 2.096595 51 1 0 3.933656 0.268414 2.791885 52 1 0 5.447746 -0.540012 2.388346 53 1 0 5.315604 1.211983 2.257163 54 6 0 4.595011 -0.843874 -0.159208 55 1 0 4.251806 -0.775083 -1.189987 56 6 0 5.371792 -2.071470 0.155781 57 1 0 4.856590 -2.969330 -0.188994 58 1 0 5.595780 -2.183122 1.214389 59 17 0 6.965093 -2.077262 -0.708388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3796604 0.0796865 0.0706310 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.1755310956 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000084 0.000031 -0.000027 Rot= 1.000000 -0.000012 -0.000014 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96712222 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13194938D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74500027D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286348 -0.000112236 -0.000045431 2 6 0.000127236 -0.000089849 -0.000094875 3 6 0.000156655 -0.000041636 0.000077080 4 6 0.000158910 0.000035246 -0.000059959 5 6 0.000281712 -0.000256712 -0.000326208 6 6 -0.001172545 0.000406586 -0.000178932 7 1 0.000000565 -0.000011625 0.000034101 8 1 -0.000038504 -0.000039343 -0.000018947 9 1 -0.000046958 0.000002252 0.000063018 10 1 -0.000022843 0.000078349 0.000077650 11 1 -0.000001334 -0.000006516 0.000091506 12 1 0.000238019 -0.000184624 0.000516884 13 6 0.000416703 0.000202002 0.000026728 14 1 -0.000006724 -0.000002008 0.000007390 15 1 -0.000487264 -0.000023943 0.000156072 16 1 0.000012198 -0.000102751 -0.000126005 17 6 0.000177974 -0.000203748 -0.000088719 18 1 -0.000050754 0.000075927 0.000060578 19 1 -0.000134363 0.000004360 0.000042782 20 1 -0.000011187 0.000070248 0.000022417 21 6 0.000280897 -0.000081340 -0.000724019 22 1 -0.000498132 0.000049934 0.000331173 23 1 0.000015773 0.000079899 0.000172373 24 1 0.000076408 0.000003137 0.000067992 25 6 0.000119335 0.000061717 0.000007867 26 1 0.000000513 0.000041117 0.000049929 27 1 -0.000039184 0.000039087 -0.000015610 28 6 -0.000073288 -0.000140946 -0.000112483 29 1 0.000014460 -0.000062858 0.000052990 30 1 -0.000026863 0.000034784 0.000071897 31 6 -0.000006272 0.000104576 -0.000033869 32 1 0.000003815 -0.000029214 -0.000005937 33 6 0.000092023 0.000109868 -0.000035951 34 6 -0.000065913 -0.000157653 -0.000095688 35 1 -0.000168076 0.000013244 0.000074398 36 1 0.000177266 0.000178701 0.000134754 37 1 0.000020138 0.000022823 -0.000121466 38 6 0.000066332 0.000039419 0.000151203 39 1 0.000019486 -0.000018279 -0.000022917 40 7 -0.001802686 0.000730019 -0.000417384 41 1 0.001314456 0.000268063 0.001766759 42 1 -0.000050259 0.000349977 -0.000476252 43 1 0.000587544 -0.001345059 -0.000839148 44 1 0.000271101 -0.000011887 -0.000184725 45 1 0.000007403 -0.000045424 -0.000080096 46 6 0.000022608 0.000017399 -0.000071780 47 1 0.000061910 0.000005165 0.000040638 48 1 -0.000071177 -0.000081059 -0.000017637 49 6 -0.000160455 0.000075193 -0.000053778 50 6 0.000168811 -0.000027018 0.000130372 51 1 -0.000015573 -0.000058059 -0.000022663 52 1 -0.000055821 0.000123679 -0.000022262 53 1 -0.000048624 -0.000028887 -0.000022631 54 6 -0.000096796 0.000006209 -0.000071354 55 1 0.000025750 0.000018986 0.000050844 56 6 0.000079162 -0.000131278 0.000029261 57 1 0.000116893 0.000113602 0.000005715 58 1 0.000000996 -0.000006682 -0.000022179 59 17 -0.000247803 -0.000060934 0.000094530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802686 RMS 0.000308417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt277 Step number 1 out of a maximum of 20 Point Number: 277 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14079 NET REACTION COORDINATE UP TO THIS POINT = 38.67348 # OF POINTS ALONG THE PATH = 277 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.163575 0.124197 0.075083 2 6 0 -2.623741 0.208837 -0.586220 3 6 0 -2.145969 -1.140956 -0.391353 4 6 0 -2.745659 -2.198041 -1.203835 5 6 0 -4.205128 -2.335491 -0.621620 6 6 0 -4.912098 -0.996155 -0.652194 7 1 0 -2.861259 0.359380 -1.644780 8 1 0 -2.835756 -1.903504 -2.252353 9 1 0 -2.219073 -3.149992 -1.119154 10 1 0 -4.714036 -3.077441 -1.241399 11 1 0 -4.155584 -2.747350 0.390256 12 1 0 -5.082639 -0.696555 -1.692685 13 6 0 -4.836306 1.463573 -0.229259 14 1 0 -4.771911 1.727540 -1.287869 15 1 0 -5.895545 1.362117 0.028135 16 1 0 -4.432931 2.282924 0.366249 17 6 0 -4.121983 -0.093787 1.585604 18 1 0 -3.529108 0.673211 2.089646 19 1 0 -5.143076 -0.024236 1.969618 20 1 0 -3.733508 -1.072079 1.879090 21 6 0 -1.228417 -1.525279 0.688835 22 1 0 -0.241603 -1.640449 0.211385 23 1 0 -1.122781 -0.782639 1.477105 24 1 0 -1.469654 -2.511511 1.095158 25 6 0 -1.773429 1.363102 -0.061752 26 1 0 -2.366825 2.276435 -0.121925 27 1 0 -1.521956 1.233180 0.994266 28 6 0 -0.483260 1.555339 -0.878591 29 1 0 0.139549 0.658184 -0.809065 30 1 0 -0.752264 1.662812 -1.937638 31 6 0 1.419178 2.718730 0.284392 32 1 0 1.901637 3.667726 0.517283 33 6 0 0.298151 2.775356 -0.450934 34 6 0 -0.255256 4.093539 -0.920545 35 1 0 -1.269556 4.274127 -0.545477 36 1 0 0.366922 4.928345 -0.592694 37 1 0 -0.312525 4.126167 -2.014964 38 6 0 2.141028 1.514795 0.807212 39 1 0 1.568724 0.594549 0.649919 40 7 0 -8.016908 -0.918094 0.888499 41 1 0 -8.641170 -1.085123 0.108696 42 1 0 -8.146539 -1.693546 1.528750 43 1 0 -8.368405 -0.094655 1.363024 44 1 0 -5.901940 -1.083042 -0.179971 45 1 0 2.259942 1.622825 1.892021 46 6 0 3.529745 1.355905 0.156425 47 1 0 3.402941 1.272010 -0.927025 48 1 0 4.101940 2.276014 0.333261 49 6 0 4.321262 0.178682 0.669743 50 6 0 4.778929 0.271974 2.097587 51 1 0 3.931582 0.271245 2.791801 52 1 0 5.445471 -0.538359 2.390760 53 1 0 5.314824 1.213409 2.257672 54 6 0 4.593697 -0.844088 -0.157934 55 1 0 4.250425 -0.775512 -1.188516 56 6 0 5.370940 -2.071634 0.157806 57 1 0 4.855476 -2.969344 -0.186035 58 1 0 5.595226 -2.182372 1.216428 59 17 0 6.962818 -2.078641 -0.707293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3794429 0.0797125 0.0706477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.2119198317 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000060 0.000016 0.000063 Rot= 1.000000 0.000010 -0.000010 -0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96711964 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13112474D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74494451D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157718 -0.000030888 0.000094429 2 6 -0.000057762 0.000021747 0.000104963 3 6 -0.000102259 0.000069685 -0.000137601 4 6 -0.000181737 0.000123714 -0.000121541 5 6 -0.000246132 0.000298905 0.000060927 6 6 0.001058690 -0.000431221 0.000153108 7 1 -0.000025329 0.000024445 -0.000054624 8 1 0.000055967 -0.000026166 0.000087918 9 1 0.000009871 -0.000035494 0.000006494 10 1 -0.000061819 -0.000074139 -0.000066895 11 1 0.000003195 0.000028914 -0.000008837 12 1 -0.000159382 0.000090582 -0.000417409 13 6 -0.000537521 -0.000302174 -0.000002683 14 1 -0.000028843 -0.000010355 -0.000000895 15 1 0.000403554 0.000183153 -0.000066706 16 1 0.000161727 0.000199777 0.000136251 17 6 0.000238639 -0.000026291 0.000165214 18 1 -0.000167019 -0.000070326 -0.000066994 19 1 0.000010887 -0.000050940 -0.000053008 20 1 0.000013904 0.000114737 -0.000027768 21 6 -0.000282052 -0.000083116 0.000401320 22 1 0.000419768 0.000005444 -0.000213820 23 1 0.000002894 0.000008700 0.000001416 24 1 -0.000048573 0.000073110 -0.000055145 25 6 -0.000053551 -0.000193780 -0.000088299 26 1 -0.000048181 0.000039545 -0.000034109 27 1 0.000012658 -0.000010896 0.000085152 28 6 0.000120437 0.000111385 0.000094378 29 1 -0.000049004 0.000053619 -0.000013772 30 1 0.000004836 -0.000023450 -0.000047539 31 6 0.000040092 0.000058597 -0.000072373 32 1 0.000026509 0.000012854 0.000025938 33 6 -0.000028520 -0.000128146 -0.000052389 34 6 -0.000142624 0.000235700 -0.000183262 35 1 0.000145319 -0.000006337 -0.000114026 36 1 -0.000172517 -0.000254642 0.000025206 37 1 0.000056537 0.000067850 0.000226363 38 6 -0.000024493 0.000024238 -0.000062722 39 1 0.000008819 -0.000005954 -0.000013222 40 7 0.001565083 -0.000306506 0.000440553 41 1 -0.001106537 -0.000205285 -0.001499905 42 1 -0.000030174 -0.000506364 0.000506778 43 1 -0.000400578 0.001020648 0.000586055 44 1 -0.000199317 0.000001373 0.000120244 45 1 0.000030392 -0.000019543 0.000047062 46 6 -0.000041049 0.000028833 0.000032564 47 1 -0.000027931 0.000006977 -0.000054237 48 1 0.000037242 0.000051251 0.000000693 49 6 0.000148310 -0.000058627 0.000090303 50 6 -0.000161831 -0.000126220 -0.000105937 51 1 0.000046817 -0.000036496 0.000014072 52 1 0.000035823 0.000012805 -0.000018274 53 1 0.000000352 0.000087383 -0.000027836 54 6 0.000059907 -0.000030503 0.000203823 55 1 0.000010534 -0.000031072 -0.000069587 56 6 -0.000173956 0.000116918 0.000053842 57 1 -0.000006909 -0.000063093 -0.000002325 58 1 0.000002442 0.000001974 -0.000005752 59 17 -0.000007887 -0.000026838 -0.000005571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565083 RMS 0.000262395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt278 Step number 1 out of a maximum of 20 Point Number: 278 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13332 NET REACTION COORDINATE UP TO THIS POINT = 38.80681 # OF POINTS ALONG THE PATH = 278 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.162841 0.123423 0.075654 2 6 0 -2.623492 0.209891 -0.586403 3 6 0 -2.145066 -1.140197 -0.393509 4 6 0 -2.744716 -2.197081 -1.206308 5 6 0 -4.203435 -2.335445 -0.622174 6 6 0 -4.908977 -0.996811 -0.652716 7 1 0 -2.861269 0.361844 -1.644730 8 1 0 -2.835910 -1.901727 -2.254335 9 1 0 -2.217466 -3.148770 -1.122974 10 1 0 -4.712701 -3.078006 -1.241176 11 1 0 -4.152571 -2.746615 0.389856 12 1 0 -5.080853 -0.696904 -1.693813 13 6 0 -4.837775 1.462181 -0.227214 14 1 0 -4.785154 1.720262 -1.288026 15 1 0 -5.893376 1.364790 0.042875 16 1 0 -4.426222 2.284593 0.359050 17 6 0 -4.120176 -0.095455 1.586082 18 1 0 -3.540873 0.680840 2.091011 19 1 0 -5.143097 -0.042854 1.968181 20 1 0 -3.716281 -1.066936 1.880048 21 6 0 -1.226731 -1.525266 0.686014 22 1 0 -0.239856 -1.641049 0.206641 23 1 0 -1.119353 -0.782913 1.474180 24 1 0 -1.469043 -2.511228 1.091707 25 6 0 -1.772714 1.362992 -0.060945 26 1 0 -2.366116 2.276655 -0.119335 27 1 0 -1.520287 1.231558 0.994760 28 6 0 -0.483632 1.557084 -0.879278 29 1 0 0.139487 0.660129 -0.811943 30 1 0 -0.754364 1.665605 -1.937958 31 6 0 1.419309 2.720236 0.282713 32 1 0 1.901451 3.669235 0.516133 33 6 0 0.297595 2.776912 -0.451543 34 6 0 -0.257100 4.095290 -0.919499 35 1 0 -1.275536 4.269339 -0.553463 36 1 0 0.357976 4.930406 -0.580790 37 1 0 -0.303615 4.134313 -2.013874 38 6 0 2.141110 1.516120 0.805175 39 1 0 1.568404 0.596073 0.648017 40 7 0 -8.012171 -0.918221 0.890038 41 1 0 -8.641600 -1.084972 0.111010 42 1 0 -8.142815 -1.692211 1.533243 43 1 0 -8.361209 -0.091944 1.364719 44 1 0 -5.899729 -1.083624 -0.180951 45 1 0 2.260278 1.623921 1.890029 46 6 0 3.529583 1.355789 0.154634 47 1 0 3.402499 1.270084 -0.928918 48 1 0 4.102210 2.276040 0.330004 49 6 0 4.320649 0.178981 0.670000 50 6 0 4.777840 0.273572 2.097681 51 1 0 3.930828 0.269310 2.792196 52 1 0 5.447576 -0.534491 2.390120 53 1 0 5.310377 1.216980 2.258024 54 6 0 4.592406 -0.845270 -0.155892 55 1 0 4.249731 -0.778637 -1.186944 56 6 0 5.369128 -2.072261 0.161633 57 1 0 4.853021 -2.970872 -0.179479 58 1 0 5.595450 -2.181039 1.220099 59 17 0 6.959509 -2.081045 -0.706539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3792028 0.0797666 0.0706827 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3866945802 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000094 0.000076 0.000019 Rot= 1.000000 0.000018 -0.000002 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96714016 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13216621D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74511295D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036057 0.000189078 0.000029360 2 6 -0.000008025 -0.000130556 0.000067938 3 6 -0.000003004 0.000130991 -0.000065133 4 6 -0.000043782 0.000106737 0.000001589 5 6 0.000116562 -0.000050187 -0.000042541 6 6 -0.000397293 -0.000039491 -0.000137732 7 1 -0.000058105 0.000029688 -0.000040783 8 1 -0.000007069 -0.000017104 -0.000004432 9 1 0.000033625 -0.000035937 0.000024707 10 1 -0.000028569 0.000012981 -0.000018732 11 1 0.000017570 -0.000009844 0.000029632 12 1 0.000069474 -0.000018136 0.000091554 13 6 0.000115822 -0.000069753 -0.000091516 14 1 0.000019804 0.000004126 0.000057620 15 1 -0.000099099 -0.000015489 0.000017898 16 1 0.000066989 -0.000019820 0.000034389 17 6 0.000004673 0.000051723 0.000016263 18 1 -0.000013677 0.000024789 0.000041400 19 1 0.000060145 0.000012221 -0.000054566 20 1 0.000026384 -0.000103957 0.000005289 21 6 0.000176169 -0.000010026 -0.000140531 22 1 -0.000097259 0.000003663 0.000073885 23 1 -0.000015579 0.000021731 0.000046957 24 1 0.000020510 -0.000075206 0.000048587 25 6 -0.000039362 0.000094545 -0.000055857 26 1 0.000017065 -0.000077891 0.000015722 27 1 0.000008856 0.000002288 0.000016846 28 6 -0.000021936 0.000031909 -0.000047201 29 1 0.000025587 -0.000004591 -0.000002452 30 1 0.000018590 -0.000023289 0.000046564 31 6 0.000019782 0.000063652 0.000001775 32 1 0.000038790 0.000023160 0.000027685 33 6 -0.000073721 -0.000022815 -0.000026760 34 6 -0.000049938 -0.000008043 -0.000060233 35 1 0.000009483 0.000012926 -0.000055756 36 1 0.000016444 0.000003131 0.000092049 37 1 0.000017242 -0.000002431 -0.000005994 38 6 -0.000056876 -0.000061300 -0.000010582 39 1 -0.000008880 0.000007073 -0.000001363 40 7 -0.000224507 -0.000045266 -0.000126271 41 1 0.000238402 0.000068517 0.000227969 42 1 -0.000005249 -0.000014675 -0.000028882 43 1 0.000019750 -0.000003642 -0.000021591 44 1 0.000071223 -0.000024694 -0.000029558 45 1 0.000007953 0.000006562 0.000024091 46 6 0.000038446 0.000065785 -0.000122290 47 1 0.000028735 0.000026793 0.000117092 48 1 0.000010048 -0.000008747 -0.000025473 49 6 -0.000030551 0.000032328 -0.000023000 50 6 0.000007474 -0.000055999 -0.000026743 51 1 0.000001900 -0.000033790 0.000028237 52 1 0.000002727 0.000059498 0.000002939 53 1 -0.000030677 0.000025422 -0.000019069 54 6 -0.000014039 -0.000013615 0.000011871 55 1 -0.000005154 0.000022277 0.000033101 56 6 -0.000036496 -0.000140247 0.000055221 57 1 0.000035588 0.000045801 0.000027283 58 1 -0.000021058 0.000027107 -0.000051114 59 17 -0.000007965 -0.000069960 0.000020645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397293 RMS 0.000067773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt279 Step number 1 out of a maximum of 20 Point Number: 279 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12956 NET REACTION COORDINATE UP TO THIS POINT = 38.93637 # OF POINTS ALONG THE PATH = 279 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.162525 0.123410 0.075612 2 6 0 -2.623109 0.209663 -0.586647 3 6 0 -2.144500 -1.140342 -0.394217 4 6 0 -2.744812 -2.197213 -1.206624 5 6 0 -4.203225 -2.335956 -0.622296 6 6 0 -4.910536 -0.996856 -0.652566 7 1 0 -2.861820 0.361924 -1.644729 8 1 0 -2.836533 -1.902093 -2.254893 9 1 0 -2.217435 -3.148925 -1.123015 10 1 0 -4.712913 -3.078393 -1.240893 11 1 0 -4.151999 -2.746998 0.389939 12 1 0 -5.080228 -0.696858 -1.693135 13 6 0 -4.836333 1.462361 -0.227247 14 1 0 -4.781603 1.721428 -1.287599 15 1 0 -5.893070 1.364695 0.041544 16 1 0 -4.424790 2.283784 0.360394 17 6 0 -4.119326 -0.095652 1.585918 18 1 0 -3.544626 0.684034 2.091607 19 1 0 -5.142753 -0.048298 1.966926 20 1 0 -3.710248 -1.065223 1.880180 21 6 0 -1.225096 -1.525959 0.684011 22 1 0 -0.240425 -1.647969 0.203742 23 1 0 -1.113390 -0.782410 1.470695 24 1 0 -1.470130 -2.510277 1.093191 25 6 0 -1.772275 1.362808 -0.060946 26 1 0 -2.366021 2.276063 -0.117137 27 1 0 -1.518638 1.230015 0.994200 28 6 0 -0.484038 1.557798 -0.880307 29 1 0 0.139509 0.660863 -0.814979 30 1 0 -0.755873 1.668112 -1.938316 31 6 0 1.417942 2.720262 0.284465 32 1 0 1.898906 3.669225 0.520757 33 6 0 0.296710 2.777533 -0.450517 34 6 0 -0.255658 4.095858 -0.920662 35 1 0 -1.289703 4.254665 -0.591556 36 1 0 0.337960 4.933581 -0.549123 37 1 0 -0.261893 4.147161 -2.016327 38 6 0 2.140342 1.515490 0.804759 39 1 0 1.567953 0.595589 0.645752 40 7 0 -8.012669 -0.917711 0.892586 41 1 0 -8.635482 -1.082498 0.111131 42 1 0 -8.145434 -1.693803 1.532446 43 1 0 -8.362495 -0.093222 1.367181 44 1 0 -5.900487 -1.083641 -0.181019 45 1 0 2.259195 1.621358 1.889935 46 6 0 3.529247 1.356403 0.154430 47 1 0 3.402800 1.271574 -0.928908 48 1 0 4.101317 2.276689 0.330661 49 6 0 4.320338 0.179681 0.669689 50 6 0 4.778106 0.274848 2.097451 51 1 0 3.931159 0.267931 2.792194 52 1 0 5.449992 -0.531589 2.389255 53 1 0 5.308198 1.219364 2.258172 54 6 0 4.591909 -0.844996 -0.155867 55 1 0 4.248677 -0.778219 -1.186489 56 6 0 5.368601 -2.072307 0.161981 57 1 0 4.852037 -2.970545 -0.178730 58 1 0 5.594597 -2.180640 1.220400 59 17 0 6.959023 -2.081965 -0.706014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3790866 0.0797756 0.0706869 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.3515901507 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000077 0.000001 -0.000048 Rot= 1.000000 -0.000004 0.000010 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96713356 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13449759D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74415862D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061951 -0.000127745 0.000020939 2 6 -0.000078541 -0.000085900 0.000079837 3 6 -0.000086859 0.000143109 -0.000175573 4 6 -0.000158230 0.000056765 -0.000108596 5 6 -0.000270355 0.000365425 0.000147058 6 6 0.001137790 -0.000338284 0.000155484 7 1 0.000010914 0.000004653 -0.000055863 8 1 0.000056073 -0.000045796 0.000122500 9 1 -0.000005293 0.000013677 -0.000032494 10 1 -0.000011420 -0.000074158 -0.000070484 11 1 -0.000009712 0.000037079 -0.000063174 12 1 -0.000171783 0.000082116 -0.000382058 13 6 -0.000379004 -0.000081358 0.000139426 14 1 -0.000060241 0.000007008 -0.000011376 15 1 0.000395072 0.000123218 -0.000117458 16 1 -0.000023548 0.000019287 0.000040084 17 6 0.000184648 0.000086193 0.000143201 18 1 -0.000071355 -0.000159735 -0.000079749 19 1 -0.000039519 -0.000007613 0.000030276 20 1 -0.000092754 0.000081630 -0.000047161 21 6 -0.000228306 -0.000103723 0.000451309 22 1 0.000382897 0.000020395 -0.000199319 23 1 -0.000020175 -0.000049243 -0.000086155 24 1 -0.000020479 0.000116080 -0.000081244 25 6 0.000023350 -0.000255330 -0.000050703 26 1 -0.000029032 0.000068333 -0.000034052 27 1 0.000008665 -0.000004089 0.000077459 28 6 0.000069910 0.000229957 0.000036928 29 1 -0.000037972 0.000044989 0.000002127 30 1 0.000010282 -0.000006245 -0.000094249 31 6 -0.000014436 0.000072892 0.000112622 32 1 0.000024657 -0.000011377 -0.000002618 33 6 -0.000050105 -0.000208700 0.000030960 34 6 -0.000147785 0.000431355 -0.000344737 35 1 0.000485602 -0.000056625 -0.000084631 36 1 -0.000267358 -0.000375398 -0.000205995 37 1 -0.000051802 0.000068800 0.000459225 38 6 -0.000044752 -0.000032436 0.000042674 39 1 -0.000004985 -0.000010035 -0.000001212 40 7 0.001506631 -0.000507009 0.000890509 41 1 -0.001137883 -0.000193617 -0.001432356 42 1 0.000005140 -0.000046125 0.000130054 43 1 -0.000357595 0.000754295 0.000450289 44 1 -0.000284591 -0.000045377 0.000177064 45 1 0.000010840 -0.000005673 -0.000040818 46 6 -0.000068841 0.000082610 0.000096964 47 1 -0.000018420 -0.000020317 -0.000108995 48 1 0.000045121 0.000049476 0.000003349 49 6 0.000156261 -0.000052256 0.000103897 50 6 -0.000181119 -0.000151322 -0.000118503 51 1 0.000063412 -0.000026540 0.000005731 52 1 0.000017701 0.000015877 -0.000002810 53 1 0.000008329 0.000116627 -0.000023652 54 6 0.000054950 0.000003492 0.000208798 55 1 -0.000017722 -0.000035701 -0.000128227 56 6 -0.000129281 0.000153652 -0.000026615 57 1 -0.000006816 -0.000080979 -0.000024067 58 1 0.000015186 0.000013841 0.000051804 59 17 -0.000033412 -0.000064126 0.000024376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506631 RMS 0.000263439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt280 Step number 1 out of a maximum of 20 Point Number: 280 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14833 NET REACTION COORDINATE UP TO THIS POINT = 39.08470 # OF POINTS ALONG THE PATH = 280 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.160632 0.122506 0.076873 2 6 0 -2.622133 0.209589 -0.586971 3 6 0 -2.143505 -1.140536 -0.396728 4 6 0 -2.744569 -2.196199 -1.210173 5 6 0 -4.202643 -2.335208 -0.625421 6 6 0 -4.907975 -0.996387 -0.652829 7 1 0 -2.861896 0.363160 -1.644715 8 1 0 -2.836332 -1.899667 -2.257729 9 1 0 -2.217226 -3.148001 -1.128553 10 1 0 -4.712749 -3.076399 -1.245440 11 1 0 -4.151041 -2.748188 0.385872 12 1 0 -5.080429 -0.694434 -1.693155 13 6 0 -4.834876 1.462237 -0.222788 14 1 0 -4.779573 1.724526 -1.282331 15 1 0 -5.891145 1.364163 0.044428 16 1 0 -4.424212 2.282086 0.367739 17 6 0 -4.116390 -0.099176 1.586902 18 1 0 -3.536630 0.676035 2.092984 19 1 0 -5.138993 -0.047059 1.969755 20 1 0 -3.712258 -1.071238 1.878571 21 6 0 -1.223102 -1.527559 0.680466 22 1 0 -0.238166 -1.647601 0.198267 23 1 0 -1.110964 -0.785158 1.467973 24 1 0 -1.467531 -2.512507 1.087599 25 6 0 -1.770698 1.361988 -0.061165 26 1 0 -2.364704 2.275444 -0.116238 27 1 0 -1.516041 1.228588 0.993839 28 6 0 -0.483209 1.558472 -0.881714 29 1 0 0.140875 0.661952 -0.816770 30 1 0 -0.755745 1.668372 -1.939742 31 6 0 1.417056 2.722178 0.284603 32 1 0 1.898132 3.671222 0.519978 33 6 0 0.297119 2.778368 -0.452677 34 6 0 -0.254941 4.096370 -0.925068 35 1 0 -1.284588 4.259721 -0.587341 36 1 0 0.343820 4.933078 -0.562185 37 1 0 -0.270403 4.144011 -2.019914 38 6 0 2.138848 1.517660 0.806498 39 1 0 1.565753 0.597839 0.649420 40 7 0 -8.008269 -0.917355 0.895906 41 1 0 -8.636919 -1.076512 0.114484 42 1 0 -8.140733 -1.696933 1.532301 43 1 0 -8.356917 -0.094617 1.377306 44 1 0 -5.898152 -1.083803 -0.180250 45 1 0 2.258846 1.624852 1.891241 46 6 0 3.527109 1.357224 0.154748 47 1 0 3.399140 1.270891 -0.928581 48 1 0 4.099840 2.277586 0.328802 49 6 0 4.318562 0.180678 0.670462 50 6 0 4.777336 0.276541 2.097481 51 1 0 3.931446 0.269325 2.793379 52 1 0 5.450273 -0.529218 2.388851 53 1 0 5.307052 1.221820 2.256993 54 6 0 4.589260 -0.844882 -0.154109 55 1 0 4.245592 -0.779678 -1.184969 56 6 0 5.365459 -2.072000 0.164863 57 1 0 4.848254 -2.970817 -0.173964 58 1 0 5.592707 -2.178815 1.223346 59 17 0 6.955087 -2.084052 -0.704821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3787802 0.0798445 0.0707394 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.5536378954 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000143 0.000040 -0.000017 Rot= 1.000000 0.000021 -0.000004 0.000015 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96714836 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13372209D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74513101D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016934 0.000061085 0.000055778 2 6 -0.000005199 0.000001013 -0.000018264 3 6 0.000056761 0.000034822 -0.000042890 4 6 0.000039160 0.000027685 0.000023456 5 6 0.000059556 -0.000078975 0.000000631 6 6 -0.000247947 0.000057418 -0.000090311 7 1 -0.000006232 0.000002530 0.000008670 8 1 -0.000007034 0.000024107 -0.000062770 9 1 0.000014561 -0.000046306 0.000019564 10 1 -0.000013625 0.000017404 0.000011325 11 1 -0.000004440 -0.000014460 0.000005640 12 1 0.000031562 -0.000007024 0.000042745 13 6 0.000115174 -0.000037136 -0.000006191 14 1 -0.000003672 0.000001907 -0.000007727 15 1 -0.000092426 -0.000020584 0.000044091 16 1 0.000030618 -0.000002689 0.000003827 17 6 0.000007015 0.000057065 -0.000037347 18 1 0.000000755 0.000032373 0.000004150 19 1 0.000023172 -0.000010932 -0.000018701 20 1 0.000011348 -0.000115453 0.000013980 21 6 0.000127840 0.000006117 -0.000117030 22 1 -0.000077071 0.000022454 0.000064498 23 1 -0.000033774 -0.000006426 0.000005550 24 1 0.000011860 -0.000053495 0.000028194 25 6 0.000015461 0.000096666 0.000004016 26 1 0.000037360 -0.000048596 0.000004352 27 1 0.000002790 0.000004744 -0.000041554 28 6 -0.000027986 -0.000023779 -0.000018173 29 1 0.000008286 -0.000002931 -0.000006844 30 1 0.000002812 -0.000006283 0.000027403 31 6 -0.000118124 -0.000047515 -0.000069124 32 1 0.000026013 0.000028712 0.000008765 33 6 0.000037079 0.000078843 0.000013737 34 6 0.000084138 -0.000068233 0.000050074 35 1 -0.000091707 0.000009789 0.000022918 36 1 0.000066635 0.000075375 0.000033368 37 1 -0.000021355 -0.000042304 -0.000079217 38 6 0.000013408 -0.000006532 -0.000056644 39 1 0.000008509 0.000006639 -0.000023917 40 7 -0.000343245 -0.000093196 -0.000081478 41 1 0.000285966 0.000076161 0.000338816 42 1 0.000008171 0.000145185 -0.000143964 43 1 0.000069561 -0.000123868 -0.000071604 44 1 0.000033685 -0.000006594 0.000006729 45 1 0.000021778 0.000027416 0.000059558 46 6 -0.000052148 -0.000037417 -0.000048060 47 1 0.000011775 -0.000004547 0.000070770 48 1 0.000009349 0.000012814 0.000020481 49 6 -0.000037382 0.000042448 -0.000007139 50 6 0.000050240 0.000085278 0.000039873 51 1 0.000002758 -0.000017161 0.000013529 52 1 0.000008322 0.000048315 -0.000000239 53 1 -0.000073130 -0.000051141 -0.000000370 54 6 -0.000022919 -0.000062440 -0.000085675 55 1 0.000014577 0.000009976 0.000050111 56 6 -0.000037851 -0.000056059 0.000048380 57 1 0.000025414 0.000038130 0.000024469 58 1 -0.000022684 0.000012745 -0.000067407 59 17 -0.000050449 -0.000053139 0.000033191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343245 RMS 0.000066419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt281 Step number 1 out of a maximum of 20 Point Number: 281 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13106 NET REACTION COORDINATE UP TO THIS POINT = 39.21576 # OF POINTS ALONG THE PATH = 281 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.159650 0.121781 0.077164 2 6 0 -2.621901 0.210395 -0.588350 3 6 0 -2.142410 -1.140038 -0.400740 4 6 0 -2.744364 -2.194522 -1.215065 5 6 0 -4.201894 -2.335297 -0.628436 6 6 0 -4.908805 -0.996371 -0.652752 7 1 0 -2.863008 0.365405 -1.645530 8 1 0 -2.838143 -1.895995 -2.262253 9 1 0 -2.216677 -3.146546 -1.135698 10 1 0 -4.712619 -3.075441 -1.249063 11 1 0 -4.148690 -2.750206 0.382039 12 1 0 -5.082715 -0.692914 -1.692097 13 6 0 -4.834421 1.461485 -0.219547 14 1 0 -4.780873 1.725774 -1.278754 15 1 0 -5.890525 1.361704 0.049200 16 1 0 -4.423652 2.280590 0.372020 17 6 0 -4.112720 -0.102365 1.586568 18 1 0 -3.529312 0.670416 2.092372 19 1 0 -5.134116 -0.047592 1.971922 20 1 0 -3.711136 -1.076503 1.876037 21 6 0 -1.220470 -1.528622 0.674646 22 1 0 -0.235599 -1.644613 0.192238 23 1 0 -1.110420 -0.788350 1.464747 24 1 0 -1.462155 -2.515800 1.078933 25 6 0 -1.770110 1.362616 -0.061948 26 1 0 -2.363626 2.276181 -0.116628 27 1 0 -1.515259 1.228566 0.992791 28 6 0 -0.482599 1.558618 -0.882057 29 1 0 0.142002 0.662468 -0.816535 30 1 0 -0.754878 1.667697 -1.940092 31 6 0 1.417441 2.723557 0.282543 32 1 0 1.898954 3.672939 0.516289 33 6 0 0.297328 2.779374 -0.453892 34 6 0 -0.255878 4.096817 -0.925241 35 1 0 -1.277632 4.269169 -0.567355 36 1 0 0.355306 4.933155 -0.581939 37 1 0 -0.294469 4.135013 -2.020233 38 6 0 2.138692 1.519772 0.806569 39 1 0 1.564569 0.600127 0.652536 40 7 0 -8.006532 -0.916744 0.902479 41 1 0 -8.635587 -1.074100 0.123346 42 1 0 -8.136559 -1.697165 1.537857 43 1 0 -8.352400 -0.094951 1.386296 44 1 0 -5.897387 -1.084999 -0.177574 45 1 0 2.260045 1.630337 1.891170 46 6 0 3.525903 1.356628 0.153867 47 1 0 3.396922 1.268159 -0.928910 48 1 0 4.099448 2.277038 0.325536 49 6 0 4.317121 0.180951 0.671335 50 6 0 4.775810 0.279740 2.098548 51 1 0 3.929474 0.272370 2.793961 52 1 0 5.449391 -0.524979 2.391333 53 1 0 5.304148 1.225499 2.257343 54 6 0 4.587612 -0.845954 -0.151863 55 1 0 4.243650 -0.781792 -1.182373 56 6 0 5.364093 -2.072491 0.168402 57 1 0 4.846404 -2.971796 -0.167941 58 1 0 5.592358 -2.177221 1.226644 59 17 0 6.952978 -2.085961 -0.703119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785255 0.0798814 0.0707661 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.6239878528 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.28D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000096 0.000046 0.000039 Rot= 1.000000 0.000017 -0.000014 0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96714812 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13306470D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74493696D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049107 -0.000162292 -0.000022055 2 6 0.000026935 -0.000099250 0.000046568 3 6 -0.000048184 0.000078733 -0.000076331 4 6 -0.000106306 0.000013389 -0.000145383 5 6 -0.000057766 0.000216737 -0.000030659 6 6 0.000513767 -0.000170266 0.000151716 7 1 0.000005718 -0.000002801 -0.000026259 8 1 0.000043417 -0.000066420 0.000158535 9 1 -0.000040782 0.000076783 -0.000019577 10 1 0.000005067 -0.000041778 -0.000024725 11 1 -0.000011828 0.000034294 -0.000029901 12 1 -0.000079623 -0.000004761 -0.000098675 13 6 -0.000200309 0.000067283 0.000087634 14 1 -0.000001931 -0.000024474 0.000041455 15 1 0.000111325 0.000082363 -0.000041366 16 1 0.000021904 -0.000014615 -0.000016081 17 6 0.000117423 -0.000036748 0.000110651 18 1 -0.000042976 -0.000027139 0.000015402 19 1 -0.000051600 -0.000006047 0.000011786 20 1 -0.000023904 0.000089269 -0.000060373 21 6 -0.000164683 -0.000066198 0.000195096 22 1 0.000131237 0.000043411 -0.000051514 23 1 0.000010207 -0.000082663 -0.000091509 24 1 0.000012413 0.000172019 -0.000066827 25 6 -0.000019612 -0.000198740 -0.000029252 26 1 -0.000053413 0.000045273 -0.000022488 27 1 -0.000014184 -0.000009845 0.000065141 28 6 0.000044664 0.000133917 0.000013571 29 1 -0.000022029 0.000027880 0.000026879 30 1 0.000004851 0.000008654 -0.000060303 31 6 0.000201057 0.000123325 0.000123553 32 1 0.000011553 -0.000058435 0.000008718 33 6 -0.000118675 -0.000191871 -0.000116030 34 6 -0.000206027 0.000125680 -0.000254683 35 1 0.000091605 -0.000001865 -0.000042169 36 1 -0.000049760 -0.000098871 0.000016448 37 1 0.000045556 0.000079960 0.000158958 38 6 0.000002838 0.000058148 0.000159699 39 1 -0.000006125 -0.000020727 0.000014619 40 7 0.000845984 -0.000065174 0.000777901 41 1 -0.000673402 -0.000140588 -0.000797884 42 1 -0.000036015 -0.000032597 -0.000032856 43 1 -0.000111622 0.000239999 0.000097013 44 1 -0.000092307 0.000007442 -0.000021738 45 1 -0.000024710 -0.000056828 -0.000154838 46 6 0.000044551 0.000097648 0.000053022 47 1 -0.000010915 -0.000014045 -0.000098252 48 1 -0.000002308 -0.000027539 -0.000010611 49 6 0.000113965 -0.000026690 0.000101030 50 6 -0.000143561 -0.000241984 -0.000111160 51 1 0.000027942 -0.000028870 0.000016164 52 1 0.000014826 0.000036677 -0.000006963 53 1 0.000029414 0.000141832 -0.000040578 54 6 0.000021951 0.000099209 0.000210229 55 1 -0.000046934 -0.000014960 -0.000144172 56 6 0.000005920 0.000047106 -0.000043595 57 1 0.000017735 -0.000045275 -0.000038844 58 1 0.000038163 0.000002965 0.000083732 59 17 -0.000149605 -0.000069638 0.000082129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845984 RMS 0.000151334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt282 Step number 1 out of a maximum of 20 Point Number: 282 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14800 NET REACTION COORDINATE UP TO THIS POINT = 39.36376 # OF POINTS ALONG THE PATH = 282 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.157876 0.120416 0.078687 2 6 0 -2.621262 0.210407 -0.589105 3 6 0 -2.141476 -1.140065 -0.404108 4 6 0 -2.744081 -2.193523 -1.219232 5 6 0 -4.200848 -2.334946 -0.631552 6 6 0 -4.906940 -0.996272 -0.652752 7 1 0 -2.863612 0.367028 -1.645760 8 1 0 -2.838305 -1.893840 -2.265704 9 1 0 -2.216355 -3.145484 -1.141698 10 1 0 -4.712105 -3.074193 -1.252946 11 1 0 -4.146842 -2.751458 0.378184 12 1 0 -5.082189 -0.690981 -1.691620 13 6 0 -4.833765 1.460743 -0.214579 14 1 0 -4.783126 1.725747 -1.273746 15 1 0 -5.888915 1.361474 0.057067 16 1 0 -4.420850 2.279245 0.376264 17 6 0 -4.109590 -0.106445 1.587776 18 1 0 -3.529075 0.667561 2.095020 19 1 0 -5.131280 -0.056350 1.973332 20 1 0 -3.704131 -1.079390 1.875095 21 6 0 -1.218528 -1.529922 0.669864 22 1 0 -0.234420 -1.647738 0.185474 23 1 0 -1.105336 -0.790004 1.459498 24 1 0 -1.461417 -2.516301 1.074360 25 6 0 -1.769034 1.361661 -0.062016 26 1 0 -2.362946 2.275276 -0.114539 27 1 0 -1.512981 1.226148 0.992342 28 6 0 -0.482618 1.559869 -0.883737 29 1 0 0.142687 0.664126 -0.819743 30 1 0 -0.756318 1.669603 -1.941432 31 6 0 1.416363 2.725483 0.282376 32 1 0 1.897286 3.674851 0.516810 33 6 0 0.296753 2.780603 -0.455386 34 6 0 -0.256433 4.097910 -0.928231 35 1 0 -1.283162 4.264525 -0.582577 36 1 0 0.346948 4.934975 -0.573443 37 1 0 -0.281066 4.141235 -2.023209 38 6 0 2.137704 1.521542 0.806314 39 1 0 1.563319 0.601984 0.652424 40 7 0 -8.002533 -0.914812 0.906638 41 1 0 -8.635104 -1.067727 0.127248 42 1 0 -8.135141 -1.697223 1.539187 43 1 0 -8.346145 -0.093394 1.393759 44 1 0 -5.895758 -1.085275 -0.177739 45 1 0 2.259183 1.631622 1.890597 46 6 0 3.524972 1.357764 0.153342 47 1 0 3.395563 1.267942 -0.929519 48 1 0 4.098753 2.278167 0.323770 49 6 0 4.316167 0.182280 0.671874 50 6 0 4.775491 0.281918 2.098503 51 1 0 3.929995 0.272061 2.794919 52 1 0 5.451839 -0.520806 2.390480 53 1 0 5.301404 1.229553 2.256616 54 6 0 4.585780 -0.845782 -0.149986 55 1 0 4.241342 -0.783335 -1.180759 56 6 0 5.361780 -2.072318 0.171940 57 1 0 4.843215 -2.972109 -0.162156 58 1 0 5.591268 -2.175035 1.230307 59 17 0 6.949474 -2.088848 -0.701278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3782026 0.0799382 0.0708067 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.7660391159 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000125 0.000064 -0.000037 Rot= 1.000000 0.000011 -0.000001 0.000010 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96715710 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13383043D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74539325D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028890 0.000070745 -0.000011623 2 6 0.000015118 -0.000011356 0.000032292 3 6 0.000027322 0.000029276 -0.000017164 4 6 0.000002322 0.000018211 0.000000736 5 6 0.000013700 -0.000057824 -0.000008758 6 6 -0.000119245 0.000017391 -0.000077586 7 1 -0.000038277 0.000010717 -0.000015276 8 1 -0.000017367 0.000013822 -0.000046756 9 1 0.000018394 -0.000022424 0.000018799 10 1 -0.000009278 0.000014657 0.000008901 11 1 0.000008030 0.000000614 -0.000005869 12 1 0.000029184 -0.000006352 0.000039457 13 6 0.000075407 -0.000029452 -0.000006696 14 1 -0.000001215 -0.000004315 0.000034042 15 1 -0.000021029 -0.000010807 0.000007331 16 1 0.000026726 -0.000010191 0.000006426 17 6 0.000054226 0.000034759 0.000020818 18 1 -0.000023450 -0.000022949 -0.000008026 19 1 0.000025901 -0.000008073 -0.000015933 20 1 -0.000008472 -0.000027545 -0.000001190 21 6 0.000141685 0.000004398 -0.000120448 22 1 -0.000076249 0.000023241 0.000044844 23 1 -0.000029804 0.000023780 0.000026506 24 1 0.000000116 -0.000070806 0.000034888 25 6 0.000032904 0.000081390 -0.000008762 26 1 0.000003090 -0.000028841 0.000002022 27 1 -0.000001129 -0.000001669 -0.000009333 28 6 -0.000027627 -0.000055383 -0.000016191 29 1 0.000002625 -0.000002751 0.000006882 30 1 0.000001848 0.000009503 0.000003121 31 6 -0.000042123 -0.000039833 -0.000055117 32 1 0.000020136 0.000018135 0.000010148 33 6 0.000011051 0.000076276 0.000018636 34 6 0.000000966 0.000005476 -0.000015589 35 1 0.000020645 -0.000009778 -0.000011730 36 1 -0.000004734 -0.000012004 0.000013177 37 1 0.000010907 -0.000001228 0.000010017 38 6 0.000010397 0.000010882 -0.000059746 39 1 0.000009890 -0.000000123 -0.000011548 40 7 -0.000283405 -0.000011697 -0.000175250 41 1 0.000257624 0.000089756 0.000253943 42 1 0.000004813 0.000025088 0.000003077 43 1 0.000044045 -0.000098787 -0.000037000 44 1 0.000021019 -0.000026533 0.000004973 45 1 0.000015014 0.000009307 0.000059600 46 6 -0.000046516 -0.000039422 -0.000047595 47 1 0.000015360 0.000013908 0.000058976 48 1 0.000002734 0.000008396 0.000004608 49 6 -0.000043343 0.000032089 -0.000013863 50 6 0.000045173 0.000066820 0.000047450 51 1 0.000017268 -0.000017222 0.000001880 52 1 -0.000000901 0.000059806 -0.000005083 53 1 -0.000070907 -0.000066949 -0.000008469 54 6 -0.000000957 -0.000051426 -0.000059079 55 1 0.000017857 0.000003930 0.000047453 56 6 -0.000039488 -0.000005907 0.000029971 57 1 0.000020196 0.000032861 0.000016981 58 1 -0.000012903 -0.000001344 -0.000043666 59 17 -0.000076383 -0.000052243 0.000045388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283405 RMS 0.000051679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt283 Step number 1 out of a maximum of 20 Point Number: 283 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13742 NET REACTION COORDINATE UP TO THIS POINT = 39.50118 # OF POINTS ALONG THE PATH = 283 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.156634 0.120105 0.079214 2 6 0 -2.620376 0.211280 -0.589788 3 6 0 -2.140304 -1.139606 -0.407301 4 6 0 -2.744237 -2.192199 -1.222787 5 6 0 -4.200513 -2.334626 -0.633781 6 6 0 -4.906757 -0.995704 -0.652939 7 1 0 -2.864553 0.369251 -1.645873 8 1 0 -2.839933 -1.891220 -2.269070 9 1 0 -2.216207 -3.144306 -1.146649 10 1 0 -4.712659 -3.073057 -1.255365 11 1 0 -4.145372 -2.752277 0.375475 12 1 0 -5.082918 -0.689018 -1.691150 13 6 0 -4.831785 1.461006 -0.211584 14 1 0 -4.780287 1.728463 -1.270008 15 1 0 -5.887090 1.361473 0.059338 16 1 0 -4.418665 2.277979 0.381273 17 6 0 -4.106441 -0.108759 1.587902 18 1 0 -3.526785 0.665648 2.095288 19 1 0 -5.127875 -0.061023 1.974437 20 1 0 -3.699118 -1.081386 1.873829 21 6 0 -1.215318 -1.531463 0.664497 22 1 0 -0.232959 -1.652469 0.177992 23 1 0 -1.099088 -0.791591 1.454140 24 1 0 -1.459898 -2.517564 1.069834 25 6 0 -1.767619 1.362126 -0.062167 26 1 0 -2.361746 2.275646 -0.112480 27 1 0 -1.510225 1.225048 0.991594 28 6 0 -0.482385 1.561090 -0.885195 29 1 0 0.143303 0.665519 -0.822780 30 1 0 -0.757334 1.672042 -1.942395 31 6 0 1.415511 2.726467 0.282514 32 1 0 1.895931 3.675917 0.518146 33 6 0 0.296644 2.781915 -0.455908 34 6 0 -0.254634 4.098895 -0.930979 35 1 0 -1.290028 4.256785 -0.606745 36 1 0 0.336148 4.937183 -0.557473 37 1 0 -0.255708 4.149243 -2.026404 38 6 0 2.136681 1.522489 0.806205 39 1 0 1.561862 0.603133 0.652788 40 7 0 -7.999677 -0.916915 0.912610 41 1 0 -8.628743 -1.065087 0.131242 42 1 0 -8.131947 -1.703059 1.540839 43 1 0 -8.344105 -0.098759 1.404186 44 1 0 -5.894517 -1.085739 -0.175790 45 1 0 2.259111 1.632836 1.890656 46 6 0 3.523261 1.357838 0.152448 47 1 0 3.393346 1.266909 -0.930050 48 1 0 4.097204 2.278525 0.321453 49 6 0 4.314517 0.183207 0.672268 50 6 0 4.774392 0.285211 2.098858 51 1 0 3.929233 0.271924 2.795566 52 1 0 5.453956 -0.514904 2.390434 53 1 0 5.296620 1.234441 2.256887 54 6 0 4.583654 -0.846185 -0.148164 55 1 0 4.239223 -0.785039 -1.178710 56 6 0 5.359128 -2.072325 0.175342 57 1 0 4.839634 -2.972390 -0.156320 58 1 0 5.589627 -2.173284 1.233473 59 17 0 6.945981 -2.091341 -0.699648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3778621 0.0799966 0.0708478 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1940.8990217148 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000179 0.000025 -0.000029 Rot= 1.000000 0.000011 0.000003 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96715780 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13527512D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74520532D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109922 -0.000080214 0.000012421 2 6 0.000020310 -0.000169359 0.000011686 3 6 0.000032491 0.000067381 -0.000025121 4 6 -0.000060080 -0.000006593 -0.000103824 5 6 0.000060133 0.000092360 -0.000045659 6 6 0.000083057 -0.000049469 0.000172257 7 1 0.000032851 0.000000388 0.000001443 8 1 0.000034067 -0.000060641 0.000134518 9 1 -0.000039136 0.000076632 -0.000040263 10 1 0.000020987 -0.000007833 -0.000013981 11 1 -0.000008276 0.000038909 -0.000031993 12 1 -0.000045929 -0.000029665 0.000014121 13 6 -0.000007202 0.000044519 0.000054680 14 1 -0.000036224 -0.000008922 -0.000024362 15 1 -0.000034336 0.000024538 0.000012013 16 1 -0.000008672 -0.000014212 0.000004585 17 6 -0.000029644 -0.000026800 0.000015766 18 1 0.000011470 0.000007862 0.000043383 19 1 0.000016555 0.000021039 -0.000001950 20 1 -0.000005908 -0.000002341 -0.000036825 21 6 -0.000151208 -0.000002080 0.000128078 22 1 0.000064848 0.000060549 -0.000008196 23 1 0.000001857 -0.000131887 -0.000129211 24 1 0.000030593 0.000165948 -0.000057899 25 6 -0.000060644 -0.000165035 -0.000023024 26 1 0.000006160 0.000012684 -0.000017359 27 1 0.000003174 -0.000009663 0.000035203 28 6 0.000021827 0.000129517 -0.000022105 29 1 -0.000002765 -0.000008436 0.000005021 30 1 0.000009770 0.000005097 -0.000031986 31 6 0.000121495 0.000118613 0.000167747 32 1 0.000006531 -0.000042064 -0.000007776 33 6 -0.000111440 -0.000143560 -0.000145860 34 6 -0.000124548 0.000249016 -0.000168456 35 1 0.000266412 -0.000013103 -0.000060565 36 1 -0.000119426 -0.000126295 -0.000123931 37 1 -0.000045441 0.000008496 0.000284576 38 6 -0.000019500 -0.000015619 0.000150950 39 1 -0.000005519 -0.000009789 0.000015701 40 7 0.000591412 -0.000013937 0.000806631 41 1 -0.000519549 -0.000144002 -0.000526330 42 1 -0.000038651 0.000114083 -0.000218630 43 1 -0.000015129 0.000044800 -0.000024143 44 1 0.000023184 0.000048448 -0.000101051 45 1 -0.000025573 -0.000023512 -0.000133575 46 6 0.000053630 0.000121430 0.000052972 47 1 -0.000014240 -0.000021033 -0.000075872 48 1 -0.000019270 -0.000043281 -0.000003981 49 6 0.000090598 0.000012067 0.000076183 50 6 -0.000107317 -0.000224751 -0.000108861 51 1 0.000003032 -0.000018172 0.000033520 52 1 0.000006798 0.000026642 0.000007391 53 1 0.000026050 0.000150259 -0.000028494 54 6 -0.000002675 0.000103077 0.000152060 55 1 -0.000068783 0.000008408 -0.000133595 56 6 0.000054578 -0.000061519 -0.000042271 57 1 0.000016704 -0.000020034 -0.000026155 58 1 0.000023342 0.000011292 0.000081957 59 17 -0.000116753 -0.000070230 0.000068442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806631 RMS 0.000123379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt284 Step number 1 out of a maximum of 20 Point Number: 284 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14868 NET REACTION COORDINATE UP TO THIS POINT = 39.64986 # OF POINTS ALONG THE PATH = 284 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.154328 0.118802 0.080634 2 6 0 -2.619377 0.210738 -0.590676 3 6 0 -2.138943 -1.139962 -0.410509 4 6 0 -2.743308 -2.191292 -1.227197 5 6 0 -4.198896 -2.334419 -0.637411 6 6 0 -4.905123 -0.995613 -0.652735 7 1 0 -2.864696 0.370243 -1.646237 8 1 0 -2.839335 -1.888899 -2.272699 9 1 0 -2.215330 -3.143339 -1.153335 10 1 0 -4.711458 -3.071558 -1.260175 11 1 0 -4.143029 -2.754099 0.370864 12 1 0 -5.082388 -0.686954 -1.690145 13 6 0 -4.830463 1.460260 -0.206598 14 1 0 -4.781265 1.729487 -1.264732 15 1 0 -5.885365 1.359982 0.066105 16 1 0 -4.416512 2.276150 0.387054 17 6 0 -4.102798 -0.113041 1.588894 18 1 0 -3.521214 0.659216 2.097544 19 1 0 -5.123592 -0.064007 1.976677 20 1 0 -3.696872 -1.086963 1.872093 21 6 0 -1.213524 -1.532476 0.660178 22 1 0 -0.231007 -1.651239 0.172931 23 1 0 -1.096886 -0.793983 1.450484 24 1 0 -1.456631 -2.519090 1.063964 25 6 0 -1.766219 1.360838 -0.062689 26 1 0 -2.360435 2.274460 -0.111563 27 1 0 -1.507764 1.222746 0.990780 28 6 0 -0.481620 1.561529 -0.886776 29 1 0 0.145006 0.666518 -0.824726 30 1 0 -0.757274 1.672088 -1.943861 31 6 0 1.414525 2.728850 0.282392 32 1 0 1.894694 3.678413 0.517457 33 6 0 0.296567 2.782952 -0.458095 34 6 0 -0.255685 4.099667 -0.933833 35 1 0 -1.286165 4.262631 -0.598662 36 1 0 0.341633 4.937533 -0.571212 37 1 0 -0.269091 4.145227 -2.028681 38 6 0 2.135357 1.525061 0.807505 39 1 0 1.559817 0.605807 0.655917 40 7 0 -7.996044 -0.914409 0.916531 41 1 0 -8.630495 -1.058988 0.136957 42 1 0 -8.129359 -1.701727 1.542659 43 1 0 -8.337016 -0.096514 1.411223 44 1 0 -5.892841 -1.085993 -0.176265 45 1 0 2.258425 1.636609 1.891346 46 6 0 3.521538 1.358905 0.152649 47 1 0 3.390330 1.266387 -0.929760 48 1 0 4.096096 2.279389 0.319715 49 6 0 4.312824 0.184405 0.673065 50 6 0 4.773356 0.287185 2.099021 51 1 0 3.928886 0.273067 2.796656 52 1 0 5.454420 -0.511714 2.390541 53 1 0 5.294371 1.237747 2.255940 54 6 0 4.581173 -0.845879 -0.146361 55 1 0 4.235530 -0.786140 -1.176960 56 6 0 5.356658 -2.072075 0.178435 57 1 0 4.836301 -2.972621 -0.150834 58 1 0 5.588370 -2.170863 1.236751 59 17 0 6.942246 -2.093985 -0.698274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3775404 0.0800624 0.0708970 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.0885509213 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000123 0.000076 0.000002 Rot= 1.000000 0.000012 -0.000006 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96716511 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13482587D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74579523D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059202 -0.000013378 0.000010395 2 6 -0.000019054 0.000090970 -0.000011231 3 6 -0.000010243 -0.000004236 -0.000057373 4 6 0.000013016 0.000038754 -0.000000631 5 6 -0.000027250 -0.000005881 0.000024530 6 6 0.000059202 0.000035662 -0.000124426 7 1 -0.000014935 -0.000000154 -0.000002841 8 1 -0.000018638 0.000038216 -0.000064563 9 1 0.000028921 -0.000064234 0.000032759 10 1 -0.000019423 0.000000093 0.000000702 11 1 0.000005903 -0.000022897 0.000017004 12 1 0.000019387 0.000013745 -0.000039767 13 6 -0.000022866 -0.000073031 0.000025232 14 1 0.000001561 0.000000671 0.000012558 15 1 0.000050384 -0.000000416 0.000000676 16 1 0.000016618 0.000027295 0.000005112 17 6 0.000100631 0.000051690 -0.000022416 18 1 0.000000968 -0.000014909 -0.000015433 19 1 -0.000038582 -0.000020896 0.000001146 20 1 -0.000003378 -0.000041556 0.000008825 21 6 0.000186213 -0.000058825 -0.000107093 22 1 -0.000048238 0.000013994 0.000016580 23 1 -0.000048815 0.000070304 0.000080103 24 1 -0.000006271 -0.000089271 0.000039140 25 6 0.000069143 0.000091439 -0.000004358 26 1 0.000009122 -0.000023296 0.000001890 27 1 -0.000004138 0.000011057 -0.000032123 28 6 -0.000018942 -0.000057807 0.000020108 29 1 -0.000005901 0.000014277 -0.000007171 30 1 -0.000003016 0.000007486 0.000008629 31 6 -0.000123048 -0.000103718 -0.000122601 32 1 0.000012869 0.000031269 0.000005177 33 6 0.000071710 0.000118548 0.000069335 34 6 0.000126935 -0.000101474 0.000076597 35 1 -0.000140330 0.000002249 0.000057250 36 1 0.000052789 0.000072420 0.000031745 37 1 -0.000000786 -0.000023130 -0.000149300 38 6 0.000003651 0.000014973 -0.000123886 39 1 0.000017752 0.000010771 -0.000021412 40 7 -0.000324453 0.000032452 -0.000316595 41 1 0.000306988 0.000058223 0.000320150 42 1 -0.000009858 -0.000057893 0.000030648 43 1 0.000044644 -0.000028076 0.000005471 44 1 -0.000072781 -0.000036732 0.000104313 45 1 0.000031856 0.000030702 0.000112622 46 6 -0.000091502 -0.000064631 -0.000042507 47 1 0.000009535 0.000011494 0.000049768 48 1 0.000010184 0.000028574 0.000017365 49 6 -0.000041266 0.000022937 -0.000008947 50 6 0.000077482 0.000119087 0.000108776 51 1 0.000016234 -0.000009837 -0.000012663 52 1 -0.000001041 0.000055241 -0.000011481 53 1 -0.000076606 -0.000095401 0.000005774 54 6 -0.000003632 -0.000106711 -0.000113645 55 1 0.000047286 -0.000001938 0.000081857 56 6 -0.000064754 0.000012224 0.000066139 57 1 0.000014104 0.000035987 0.000013097 58 1 -0.000020634 -0.000002622 -0.000082194 59 17 -0.000065505 -0.000039856 0.000033183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324453 RMS 0.000072201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt285 Step number 1 out of a maximum of 20 Point Number: 285 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13905 NET REACTION COORDINATE UP TO THIS POINT = 39.78891 # OF POINTS ALONG THE PATH = 285 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.153654 0.117751 0.081031 2 6 0 -2.619519 0.212246 -0.591899 3 6 0 -2.138342 -1.139019 -0.414685 4 6 0 -2.743654 -2.189165 -1.232180 5 6 0 -4.198667 -2.334136 -0.640286 6 6 0 -4.905045 -0.995528 -0.653020 7 1 0 -2.866181 0.373216 -1.646938 8 1 0 -2.841826 -1.884512 -2.277134 9 1 0 -2.215207 -3.141468 -1.160592 10 1 0 -4.711859 -3.070446 -1.263613 11 1 0 -4.141030 -2.755749 0.367241 12 1 0 -5.084743 -0.685510 -1.689791 13 6 0 -4.831013 1.459218 -0.202725 14 1 0 -4.784435 1.729659 -1.260683 15 1 0 -5.884823 1.358168 0.072590 16 1 0 -4.415959 2.274955 0.390586 17 6 0 -4.099017 -0.116609 1.588748 18 1 0 -3.515389 0.654134 2.097164 19 1 0 -5.119229 -0.067459 1.978744 20 1 0 -3.693847 -1.091627 1.869604 21 6 0 -1.210761 -1.533871 0.654116 22 1 0 -0.228398 -1.648995 0.165801 23 1 0 -1.096406 -0.797407 1.447437 24 1 0 -1.452088 -2.522713 1.054651 25 6 0 -1.766056 1.362057 -0.063090 26 1 0 -2.360053 2.275817 -0.111787 27 1 0 -1.507880 1.223476 0.990287 28 6 0 -0.481580 1.562372 -0.886727 29 1 0 0.145319 0.667712 -0.824445 30 1 0 -0.757266 1.672379 -1.943824 31 6 0 1.415552 2.730160 0.279134 32 1 0 1.896464 3.679992 0.512220 33 6 0 0.296692 2.784238 -0.459307 34 6 0 -0.256930 4.100445 -0.933975 35 1 0 -1.281344 4.269916 -0.582093 36 1 0 0.350060 4.938055 -0.586407 37 1 0 -0.288765 4.139163 -2.029145 38 6 0 2.135764 1.527229 0.806536 39 1 0 1.559182 0.608146 0.658019 40 7 0 -7.993441 -0.914381 0.922711 41 1 0 -8.627859 -1.056683 0.144287 42 1 0 -8.125211 -1.703534 1.547502 43 1 0 -8.332091 -0.097245 1.420350 44 1 0 -5.891644 -1.087449 -0.172865 45 1 0 2.260261 1.642147 1.890358 46 6 0 3.520836 1.358018 0.151059 47 1 0 3.388743 1.262910 -0.930869 48 1 0 4.096299 2.278691 0.315345 49 6 0 4.311890 0.184550 0.674072 50 6 0 4.772064 0.290332 2.100306 51 1 0 3.927227 0.274627 2.797314 52 1 0 5.454930 -0.506718 2.392527 53 1 0 5.290495 1.241938 2.256918 54 6 0 4.580091 -0.847328 -0.143644 55 1 0 4.235178 -0.789109 -1.174201 56 6 0 5.355298 -2.072769 0.182806 57 1 0 4.834407 -2.973856 -0.143849 58 1 0 5.588415 -2.169606 1.240730 59 17 0 6.939988 -2.096145 -0.696294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3772622 0.0800968 0.0709205 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.1387411391 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.27D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000090 0.000037 0.000025 Rot= 1.000000 0.000015 -0.000011 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96716616 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13411553D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74566276D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123009 0.000119896 0.000030629 2 6 0.000079102 -0.000196482 0.000037339 3 6 0.000131421 0.000016109 0.000071839 4 6 -0.000035140 -0.000038750 -0.000109148 5 6 0.000158806 -0.000066408 -0.000084064 6 6 -0.000367394 -0.000090189 0.000247307 7 1 0.000002287 0.000013754 0.000001599 8 1 0.000010984 -0.000077619 0.000106275 9 1 -0.000048111 0.000126860 -0.000030272 10 1 0.000027053 0.000015672 0.000011770 11 1 -0.000009583 0.000067582 -0.000067955 12 1 -0.000006774 -0.000030244 0.000121226 13 6 0.000189777 0.000076420 -0.000009611 14 1 -0.000021181 -0.000003829 0.000014585 15 1 -0.000159918 -0.000014166 0.000028518 16 1 0.000009203 -0.000059467 -0.000005295 17 6 -0.000165811 -0.000082092 0.000036850 18 1 -0.000019139 0.000015386 0.000037576 19 1 0.000123901 0.000021619 -0.000020130 20 1 0.000021679 0.000021079 -0.000026312 21 6 -0.000210679 0.000095859 0.000046757 22 1 -0.000035470 0.000078970 0.000061290 23 1 0.000049964 -0.000192658 -0.000198616 24 1 0.000048115 0.000186019 -0.000053270 25 6 -0.000108498 -0.000084836 -0.000007627 26 1 -0.000011082 -0.000019935 -0.000009302 27 1 0.000004470 -0.000020487 0.000043757 28 6 0.000007184 0.000062873 -0.000064424 29 1 0.000015631 -0.000042290 0.000026628 30 1 0.000012423 0.000004316 -0.000027613 31 6 0.000185943 0.000171582 0.000163196 32 1 0.000005567 -0.000047897 -0.000001062 33 6 -0.000128168 -0.000081524 -0.000152921 34 6 -0.000162934 0.000102800 -0.000120298 35 1 0.000140450 -0.000005502 -0.000083952 36 1 -0.000053136 -0.000066378 0.000002820 37 1 0.000029035 0.000041252 0.000157067 38 6 -0.000023118 0.000001676 0.000177392 39 1 0.000001763 -0.000005411 0.000029332 40 7 0.000408012 -0.000078352 0.000761925 41 1 -0.000384281 -0.000053772 -0.000411824 42 1 -0.000007609 0.000252637 -0.000223834 43 1 0.000007790 -0.000121855 -0.000082173 44 1 0.000217530 0.000070687 -0.000256013 45 1 -0.000049653 -0.000046419 -0.000188069 46 6 0.000145715 0.000104701 0.000032576 47 1 0.000010771 -0.000013156 -0.000045494 48 1 -0.000039145 -0.000071340 -0.000020667 49 6 0.000033082 -0.000003009 -0.000017353 50 6 -0.000088330 -0.000167302 -0.000144817 51 1 -0.000010737 -0.000032399 0.000055592 52 1 0.000009506 0.000019285 0.000019387 53 1 0.000019787 0.000105394 -0.000037570 54 6 -0.000014170 0.000156335 0.000193299 55 1 -0.000083002 0.000026512 -0.000125541 56 6 0.000122891 -0.000062895 -0.000046323 57 1 0.000018763 -0.000019825 -0.000042101 58 1 0.000035297 0.000006602 0.000096373 59 17 -0.000163844 -0.000085388 0.000100748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761925 RMS 0.000123525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt286 Step number 1 out of a maximum of 20 Point Number: 286 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14692 NET REACTION COORDINATE UP TO THIS POINT = 39.93583 # OF POINTS ALONG THE PATH = 286 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.151483 0.116856 0.082612 2 6 0 -2.618487 0.211827 -0.592849 3 6 0 -2.136956 -1.139297 -0.418279 4 6 0 -2.742942 -2.188199 -1.236850 5 6 0 -4.197066 -2.333961 -0.643857 6 6 0 -4.904134 -0.995303 -0.652535 7 1 0 -2.866724 0.374553 -1.647186 8 1 0 -2.841650 -1.882439 -2.281174 9 1 0 -2.214497 -3.140337 -1.167359 10 1 0 -4.710935 -3.069087 -1.267884 11 1 0 -4.138472 -2.757293 0.362752 12 1 0 -5.084049 -0.683080 -1.688363 13 6 0 -4.828928 1.458936 -0.197969 14 1 0 -4.784590 1.730911 -1.255607 15 1 0 -5.882635 1.357595 0.079346 16 1 0 -4.412368 2.273305 0.395920 17 6 0 -4.095620 -0.120546 1.589804 18 1 0 -3.513413 0.650516 2.099665 19 1 0 -5.115299 -0.074098 1.980586 20 1 0 -3.687912 -1.095209 1.868248 21 6 0 -1.208857 -1.534768 0.648928 22 1 0 -0.227315 -1.651239 0.159284 23 1 0 -1.090940 -0.798734 1.441139 24 1 0 -1.450413 -2.522718 1.050243 25 6 0 -1.764658 1.360777 -0.063498 26 1 0 -2.358901 2.274461 -0.109833 27 1 0 -1.504899 1.220564 0.989358 28 6 0 -0.481104 1.563117 -0.888697 29 1 0 0.146706 0.668853 -0.827456 30 1 0 -0.757853 1.673550 -1.945499 31 6 0 1.414037 2.732275 0.279864 32 1 0 1.894152 3.682120 0.513875 33 6 0 0.296134 2.785437 -0.460701 34 6 0 -0.257367 4.101438 -0.936659 35 1 0 -1.285252 4.267053 -0.594483 36 1 0 0.343765 4.939674 -0.581049 37 1 0 -0.278861 4.143415 -2.031594 38 6 0 2.134366 1.529058 0.806869 39 1 0 1.557416 0.610125 0.658796 40 7 0 -7.990347 -0.913078 0.927702 41 1 0 -8.628047 -1.051038 0.149647 42 1 0 -8.123882 -1.703489 1.549560 43 1 0 -8.326847 -0.097043 1.428442 44 1 0 -5.890350 -1.087327 -0.173820 45 1 0 2.259095 1.643508 1.890178 46 6 0 3.519441 1.359310 0.150606 47 1 0 3.386710 1.262918 -0.931254 48 1 0 4.095080 2.279837 0.313562 49 6 0 4.310412 0.186101 0.674269 50 6 0 4.771177 0.292952 2.099932 51 1 0 3.927146 0.274438 2.798096 52 1 0 5.457022 -0.501758 2.391806 53 1 0 5.286673 1.246637 2.255787 54 6 0 4.577805 -0.846821 -0.142127 55 1 0 4.231528 -0.790096 -1.172661 56 6 0 5.352996 -2.072366 0.186068 57 1 0 4.831128 -2.973860 -0.138141 58 1 0 5.587007 -2.166685 1.244259 59 17 0 6.936408 -2.099331 -0.694279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3769201 0.0801591 0.0709651 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.3116640572 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000141 0.000083 -0.000033 Rot= 1.000000 0.000001 -0.000002 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96717301 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13498062D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74608416D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073632 -0.000088311 -0.000048193 2 6 -0.000036784 0.000022173 0.000038596 3 6 -0.000046013 0.000053963 -0.000067207 4 6 -0.000039755 0.000032219 -0.000019577 5 6 -0.000078917 0.000056618 0.000044970 6 6 0.000331899 0.000011714 -0.000173312 7 1 -0.000030597 0.000007800 -0.000027073 8 1 -0.000023285 0.000028634 -0.000032836 9 1 0.000029452 -0.000048488 0.000028581 10 1 -0.000020148 -0.000007622 -0.000015912 11 1 0.000011515 -0.000009563 0.000009495 12 1 -0.000001072 0.000015566 -0.000072474 13 6 -0.000106963 -0.000069385 0.000059815 14 1 0.000006748 0.000006248 0.000009170 15 1 0.000108683 0.000022566 -0.000028580 16 1 0.000002287 0.000032119 0.000018472 17 6 0.000197553 0.000031542 0.000012740 18 1 -0.000013961 -0.000052165 -0.000014089 19 1 -0.000093646 -0.000008348 0.000010799 20 1 -0.000022473 0.000030912 -0.000002201 21 6 0.000190166 -0.000075607 -0.000136587 22 1 -0.000031628 -0.000002126 -0.000012188 23 1 -0.000038457 0.000141593 0.000161775 24 1 -0.000015716 -0.000118403 0.000038733 25 6 0.000101982 0.000051355 -0.000007985 26 1 -0.000007544 -0.000000312 -0.000006002 27 1 -0.000006581 0.000006152 -0.000015278 28 6 -0.000012579 -0.000045426 0.000022365 29 1 -0.000017301 0.000031099 -0.000003272 30 1 0.000000825 0.000011842 0.000006688 31 6 -0.000095504 -0.000067864 -0.000121125 32 1 0.000012849 0.000030149 0.000013896 33 6 0.000063334 0.000058252 0.000066525 34 6 0.000066367 -0.000044120 0.000003986 35 1 -0.000087135 -0.000014751 0.000040876 36 1 0.000023478 0.000026359 0.000029722 37 1 0.000025274 0.000007263 -0.000094339 38 6 0.000025805 0.000013527 -0.000133976 39 1 0.000016659 -0.000001033 -0.000026092 40 7 -0.000273184 0.000156459 -0.000388293 41 1 0.000286563 0.000054064 0.000284455 42 1 -0.000024883 -0.000192231 0.000132344 43 1 0.000032254 -0.000012722 0.000011024 44 1 -0.000177461 -0.000073663 0.000165362 45 1 0.000039037 0.000023627 0.000134066 46 6 -0.000114538 -0.000062666 -0.000025672 47 1 0.000002280 0.000023550 0.000031670 48 1 0.000011228 0.000040999 0.000014054 49 6 -0.000041881 0.000022928 0.000011163 50 6 0.000053450 0.000087016 0.000108673 51 1 0.000034791 -0.000007318 -0.000035239 52 1 -0.000008521 0.000057850 -0.000021880 53 1 -0.000060516 -0.000087093 0.000006655 54 6 0.000033164 -0.000128248 -0.000085640 55 1 0.000049426 -0.000009699 0.000065329 56 6 -0.000092541 0.000061138 0.000047436 57 1 0.000005946 0.000024951 0.000018548 58 1 -0.000015721 -0.000016983 -0.000063803 59 17 -0.000054081 -0.000038101 0.000030844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388293 RMS 0.000082174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt287 Step number 1 out of a maximum of 20 Point Number: 287 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13946 NET REACTION COORDINATE UP TO THIS POINT = 40.07529 # OF POINTS ALONG THE PATH = 287 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.150594 0.115708 0.083173 2 6 0 -2.618221 0.212279 -0.593303 3 6 0 -2.136485 -1.139060 -0.420869 4 6 0 -2.743888 -2.187198 -1.239554 5 6 0 -4.197585 -2.333555 -0.645743 6 6 0 -4.903234 -0.994861 -0.653262 7 1 0 -2.868017 0.376055 -1.647281 8 1 0 -2.843885 -1.879901 -2.283473 9 1 0 -2.215080 -3.139517 -1.171591 10 1 0 -4.712029 -3.067794 -1.270541 11 1 0 -4.138332 -2.757935 0.360488 12 1 0 -5.085059 -0.681452 -1.688745 13 6 0 -4.828490 1.458575 -0.193868 14 1 0 -4.781746 1.733972 -1.250565 15 1 0 -5.881979 1.356503 0.081494 16 1 0 -4.412665 2.271683 0.402983 17 6 0 -4.092269 -0.123797 1.590060 18 1 0 -3.510183 0.646740 2.100312 19 1 0 -5.112243 -0.079265 1.981539 20 1 0 -3.683686 -1.098357 1.866945 21 6 0 -1.205721 -1.536877 0.644230 22 1 0 -0.225999 -1.656867 0.151589 23 1 0 -1.085553 -0.800702 1.437347 24 1 0 -1.449740 -2.524843 1.045849 25 6 0 -1.763666 1.360767 -0.063703 26 1 0 -2.358245 2.274383 -0.108114 27 1 0 -1.502693 1.219137 0.988602 28 6 0 -0.481574 1.564324 -0.890358 29 1 0 0.146574 0.670388 -0.831519 30 1 0 -0.759932 1.676433 -1.946499 31 6 0 1.412700 2.732659 0.279774 32 1 0 1.891989 3.682649 0.515593 33 6 0 0.295543 2.786313 -0.461388 34 6 0 -0.255981 4.102115 -0.939883 35 1 0 -1.294689 4.256268 -0.623931 36 1 0 0.329213 4.941879 -0.560792 37 1 0 -0.248245 4.153424 -2.035312 38 6 0 2.133225 1.529388 0.806664 39 1 0 1.556234 0.610527 0.658375 40 7 0 -7.988448 -0.911504 0.932603 41 1 0 -8.621804 -1.043560 0.151466 42 1 0 -8.124372 -1.707591 1.548475 43 1 0 -8.324989 -0.098450 1.438226 44 1 0 -5.889281 -1.087998 -0.171232 45 1 0 2.258579 1.644249 1.890523 46 6 0 3.517799 1.359417 0.150219 47 1 0 3.384612 1.262475 -0.931447 48 1 0 4.093339 2.280464 0.312298 49 6 0 4.309463 0.186856 0.674907 50 6 0 4.770433 0.295270 2.100649 51 1 0 3.926557 0.273252 2.798631 52 1 0 5.459450 -0.497033 2.391452 53 1 0 5.282313 1.250516 2.257113 54 6 0 4.577072 -0.847069 -0.140569 55 1 0 4.231580 -0.791358 -1.171101 56 6 0 5.351314 -2.072348 0.188744 57 1 0 4.828569 -2.973883 -0.133751 58 1 0 5.586128 -2.165930 1.246595 59 17 0 6.934777 -2.100678 -0.692942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3766999 0.0801913 0.0709902 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.3495197834 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000098 0.000006 -0.000043 Rot= 1.000000 -0.000013 0.000004 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96716950 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13627982D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74571378D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183651 0.000273278 0.000148760 2 6 0.000058857 -0.000024393 -0.000077301 3 6 0.000235284 -0.000129019 0.000084731 4 6 0.000088964 -0.000034965 -0.000094188 5 6 0.000185120 -0.000179528 -0.000114799 6 6 -0.000876709 -0.000030280 0.000374046 7 1 0.000042795 0.000000049 0.000058621 8 1 0.000015569 -0.000055701 0.000041905 9 1 -0.000053610 0.000084056 -0.000020874 10 1 0.000017670 0.000023706 0.000058956 11 1 -0.000026393 0.000034496 -0.000058970 12 1 0.000023958 -0.000038976 0.000180456 13 6 0.000505685 0.000138067 -0.000023546 14 1 -0.000101323 -0.000007298 0.000019099 15 1 -0.000268613 -0.000048600 0.000056003 16 1 -0.000064073 -0.000199044 -0.000078079 17 6 -0.000368714 -0.000111214 -0.000043700 18 1 0.000014997 0.000085801 0.000027601 19 1 0.000192991 0.000038012 0.000000714 20 1 0.000036522 -0.000082529 -0.000017715 21 6 -0.000240855 0.000137494 0.000128440 22 1 -0.000087167 0.000116534 0.000129958 23 1 0.000052498 -0.000353915 -0.000371648 24 1 0.000089440 0.000261255 -0.000076276 25 6 -0.000113436 -0.000045491 0.000007790 26 1 0.000010833 -0.000009657 0.000020956 27 1 0.000015593 0.000007524 0.000015018 28 6 -0.000001061 0.000069908 -0.000077842 29 1 0.000047950 -0.000098226 0.000016141 30 1 -0.000003999 0.000006754 -0.000046466 31 6 0.000155870 0.000087103 0.000217175 32 1 0.000000780 -0.000051654 -0.000035118 33 6 -0.000104606 -0.000026308 -0.000120273 34 6 -0.000138981 0.000221564 -0.000102894 35 1 0.000385190 -0.000020925 -0.000093507 36 1 -0.000146110 -0.000136286 -0.000148706 37 1 -0.000059342 -0.000011934 0.000335566 38 6 -0.000079004 0.000086778 0.000259723 39 1 -0.000004969 -0.000011630 0.000044238 40 7 0.000368511 -0.000535845 0.000875384 41 1 -0.000392222 0.000018932 -0.000394130 42 1 0.000075285 0.000667096 -0.000412201 43 1 -0.000023202 -0.000150643 -0.000041232 44 1 0.000457862 0.000104750 -0.000374746 45 1 -0.000064554 -0.000065789 -0.000277781 46 6 0.000182264 0.000054309 0.000017854 47 1 0.000033028 -0.000032718 -0.000032096 48 1 -0.000053954 -0.000094650 -0.000010712 49 6 0.000014725 -0.000031024 -0.000122757 50 6 -0.000031854 -0.000085832 -0.000123591 51 1 -0.000018376 -0.000041529 0.000077597 52 1 -0.000017536 0.000025430 0.000033759 53 1 0.000000088 0.000051575 -0.000036476 54 6 -0.000095506 0.000251052 0.000200361 55 1 -0.000079140 0.000033574 -0.000110357 56 6 0.000205187 -0.000036594 -0.000052807 57 1 0.000050578 -0.000017381 -0.000072618 58 1 0.000032686 0.000018572 0.000092712 59 17 -0.000265123 -0.000098090 0.000139843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876709 RMS 0.000184607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt288 Step number 1 out of a maximum of 20 Point Number: 288 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14634 NET REACTION COORDINATE UP TO THIS POINT = 40.22163 # OF POINTS ALONG THE PATH = 288 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.148520 0.115409 0.084555 2 6 0 -2.617020 0.212671 -0.594238 3 6 0 -2.134890 -1.138947 -0.424394 4 6 0 -2.742924 -2.185933 -1.244138 5 6 0 -4.195948 -2.333278 -0.648828 6 6 0 -4.902815 -0.994459 -0.652412 7 1 0 -2.868142 0.378057 -1.647482 8 1 0 -2.843758 -1.877560 -2.287601 9 1 0 -2.214256 -3.138224 -1.177870 10 1 0 -4.711283 -3.066538 -1.273816 11 1 0 -4.135482 -2.759439 0.356467 12 1 0 -5.084668 -0.679168 -1.686967 13 6 0 -4.825792 1.458639 -0.190362 14 1 0 -4.781560 1.735241 -1.246716 15 1 0 -5.879462 1.356300 0.086589 16 1 0 -4.408842 2.270117 0.406969 17 6 0 -4.089388 -0.126634 1.590860 18 1 0 -3.505786 0.642663 2.101701 19 1 0 -5.108203 -0.081069 1.984018 20 1 0 -3.681309 -1.102205 1.865388 21 6 0 -1.203956 -1.537179 0.639452 22 1 0 -0.224441 -1.655636 0.146532 23 1 0 -1.082073 -0.802123 1.431972 24 1 0 -1.446434 -2.525021 1.040713 25 6 0 -1.762249 1.360590 -0.064048 26 1 0 -2.356748 2.274272 -0.107139 27 1 0 -1.500436 1.218161 0.988000 28 6 0 -0.480482 1.564658 -0.891397 29 1 0 0.148229 0.670907 -0.832105 30 1 0 -0.759101 1.676176 -1.947591 31 6 0 1.412305 2.734542 0.279960 32 1 0 1.891753 3.684541 0.514854 33 6 0 0.295994 2.787249 -0.462861 34 6 0 -0.255856 4.102674 -0.942042 35 1 0 -1.290278 4.261435 -0.617280 36 1 0 0.334851 4.942093 -0.572250 37 1 0 -0.258371 4.149629 -2.036934 38 6 0 2.132134 1.531497 0.807622 39 1 0 1.554346 0.612801 0.661192 40 7 0 -7.985038 -0.913456 0.936831 41 1 0 -8.622579 -1.043067 0.157557 42 1 0 -8.119581 -1.708897 1.551871 43 1 0 -8.320203 -0.101542 1.445172 44 1 0 -5.887883 -1.087972 -0.171725 45 1 0 2.258387 1.646835 1.890648 46 6 0 3.516210 1.360008 0.149779 47 1 0 3.382112 1.261315 -0.931662 48 1 0 4.092198 2.280827 0.310011 49 6 0 4.307508 0.188018 0.675209 50 6 0 4.769120 0.297843 2.100494 51 1 0 3.925931 0.273735 2.799501 52 1 0 5.460307 -0.492507 2.391462 53 1 0 5.278692 1.254563 2.256010 54 6 0 4.574227 -0.846669 -0.139044 55 1 0 4.227485 -0.792344 -1.169472 56 6 0 5.348795 -2.071732 0.191880 57 1 0 4.825320 -2.973802 -0.128199 58 1 0 5.584591 -2.162774 1.249918 59 17 0 6.930318 -2.103672 -0.691297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3763776 0.0802635 0.0710426 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.6057604692 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000170 0.000070 -0.000001 Rot= 1.000000 0.000011 -0.000005 0.000005 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96717981 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13615144D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74638116D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019778 -0.000106677 -0.000064390 2 6 -0.000015037 -0.000106975 0.000043210 3 6 -0.000071854 0.000114518 -0.000050788 4 6 -0.000051274 0.000052464 -0.000021721 5 6 -0.000033773 0.000089166 0.000019524 6 6 0.000366581 0.000001753 -0.000128648 7 1 -0.000007702 0.000005506 -0.000023359 8 1 0.000001112 -0.000001085 0.000025843 9 1 0.000015688 -0.000027738 -0.000001856 10 1 -0.000006724 -0.000013952 -0.000032467 11 1 0.000011143 -0.000000344 0.000015625 12 1 -0.000021611 0.000008568 -0.000068982 13 6 -0.000182599 -0.000119617 0.000065064 14 1 0.000002244 0.000007984 -0.000049330 15 1 0.000085658 0.000030485 0.000001810 16 1 0.000015109 0.000109039 0.000057334 17 6 0.000180631 0.000032850 -0.000002155 18 1 -0.000002743 -0.000030856 0.000000840 19 1 -0.000091887 -0.000010385 0.000007987 20 1 -0.000015656 0.000005578 0.000005685 21 6 0.000078073 -0.000067851 -0.000128675 22 1 0.000033392 -0.000004080 -0.000037237 23 1 -0.000038734 0.000128577 0.000154403 24 1 -0.000008531 -0.000089467 0.000023628 25 6 0.000037256 -0.000043575 -0.000007310 26 1 0.000007277 0.000008252 -0.000014897 27 1 0.000000051 -0.000000877 -0.000017827 28 6 0.000014302 0.000007876 0.000007024 29 1 -0.000016973 0.000016166 -0.000016045 30 1 0.000005140 0.000003180 0.000009785 31 6 -0.000069608 0.000017442 -0.000064748 32 1 0.000002809 0.000013727 0.000006163 33 6 0.000035092 0.000045461 0.000002642 34 6 0.000118682 -0.000047453 0.000040292 35 1 -0.000156246 0.000011777 0.000073556 36 1 0.000056576 0.000076340 0.000015104 37 1 -0.000009501 -0.000019429 -0.000143935 38 6 0.000035821 -0.000062865 -0.000108159 39 1 0.000012267 0.000004347 -0.000024447 40 7 -0.000106511 0.000328594 -0.000188081 41 1 0.000118516 -0.000025862 0.000159273 42 1 -0.000053188 -0.000301031 0.000101367 43 1 0.000058533 0.000002225 -0.000041110 44 1 -0.000196072 -0.000030796 0.000159542 45 1 0.000030982 0.000037589 0.000128458 46 6 -0.000096906 0.000007695 -0.000001263 47 1 -0.000010483 0.000018596 0.000003133 48 1 0.000007792 0.000027557 0.000005842 49 6 0.000007374 0.000064385 0.000083338 50 6 -0.000018170 -0.000000494 0.000059506 51 1 0.000030042 -0.000002081 -0.000020381 52 1 0.000004481 0.000023955 -0.000011588 53 1 -0.000022568 -0.000002110 0.000006913 54 6 0.000041495 -0.000146958 -0.000063782 55 1 0.000022070 -0.000001217 0.000020714 56 6 -0.000103550 -0.000031838 0.000035646 57 1 0.000002822 0.000028992 0.000024021 58 1 -0.000013549 -0.000007571 -0.000030686 59 17 0.000002217 -0.000027457 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366581 RMS 0.000075255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt289 Step number 1 out of a maximum of 20 Point Number: 289 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13336 NET REACTION COORDINATE UP TO THIS POINT = 40.35498 # OF POINTS ALONG THE PATH = 289 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.147576 0.114206 0.084396 2 6 0 -2.616970 0.212553 -0.594992 3 6 0 -2.134765 -1.138655 -0.426397 4 6 0 -2.742910 -2.184645 -1.247105 5 6 0 -4.195424 -2.333137 -0.651231 6 6 0 -4.901462 -0.994719 -0.653288 7 1 0 -2.868859 0.378828 -1.648129 8 1 0 -2.844633 -1.874402 -2.289841 9 1 0 -2.213612 -3.136937 -1.183321 10 1 0 -4.710519 -3.065592 -1.277673 11 1 0 -4.134104 -2.760561 0.353546 12 1 0 -5.086432 -0.678387 -1.687440 13 6 0 -4.827184 1.457508 -0.186995 14 1 0 -4.785464 1.735110 -1.243525 15 1 0 -5.879325 1.354128 0.093011 16 1 0 -4.409408 2.269950 0.409851 17 6 0 -4.086106 -0.129485 1.590669 18 1 0 -3.499546 0.637049 2.101852 19 1 0 -5.104936 -0.081871 1.984973 20 1 0 -3.680993 -1.106551 1.863771 21 6 0 -1.202522 -1.538243 0.636598 22 1 0 -0.221901 -1.650395 0.143594 23 1 0 -1.086234 -0.805393 1.433739 24 1 0 -1.442030 -2.529597 1.032907 25 6 0 -1.761853 1.360207 -0.064754 26 1 0 -2.356192 2.274103 -0.108450 27 1 0 -1.500292 1.217626 0.987321 28 6 0 -0.479915 1.564741 -0.891606 29 1 0 0.149329 0.671586 -0.831886 30 1 0 -0.758194 1.675315 -1.947884 31 6 0 1.412956 2.736398 0.277566 32 1 0 1.892742 3.686710 0.510748 33 6 0 0.296178 2.788276 -0.464493 34 6 0 -0.258101 4.103346 -0.942087 35 1 0 -1.281524 4.274164 -0.586749 36 1 0 0.350505 4.941938 -0.599310 37 1 0 -0.293758 4.138353 -2.037516 38 6 0 2.132379 1.533929 0.808257 39 1 0 1.553429 0.615424 0.665366 40 7 0 -7.983712 -0.910776 0.940274 41 1 0 -8.622262 -1.039587 0.162858 42 1 0 -8.117446 -1.709039 1.554579 43 1 0 -8.315627 -0.098666 1.449922 44 1 0 -5.886594 -1.089332 -0.168972 45 1 0 2.260055 1.653684 1.891429 46 6 0 3.515103 1.359537 0.149287 47 1 0 3.379128 1.258983 -0.931761 48 1 0 4.092310 2.280385 0.306407 49 6 0 4.306568 0.187829 0.676219 50 6 0 4.767624 0.298994 2.101605 51 1 0 3.924152 0.274917 2.799984 52 1 0 5.459347 -0.490761 2.393007 53 1 0 5.276344 1.256247 2.256920 54 6 0 4.573555 -0.848112 -0.137084 55 1 0 4.227201 -0.794686 -1.167526 56 6 0 5.347739 -2.072794 0.194527 57 1 0 4.823854 -2.975175 -0.123651 58 1 0 5.584901 -2.162825 1.252264 59 17 0 6.929489 -2.104466 -0.690655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3761805 0.0802846 0.0710583 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.5799618950 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000003 0.000028 0.000056 Rot= 1.000000 0.000005 -0.000012 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96717161 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13468256D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74627969D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092309 0.000283518 0.000272590 2 6 -0.000025160 0.000299999 -0.000170019 3 6 0.000338881 -0.000321781 0.000036105 4 6 0.000170549 -0.000066660 -0.000116250 5 6 0.000173204 -0.000233872 -0.000144438 6 6 -0.001178023 0.000035431 0.000409492 7 1 0.000044946 -0.000020636 0.000083038 8 1 -0.000016556 -0.000006159 -0.000036400 9 1 -0.000048738 0.000058440 0.000046812 10 1 0.000001369 0.000042068 0.000113592 11 1 -0.000049120 0.000004397 -0.000049529 12 1 0.000075759 -0.000065179 0.000239408 13 6 0.000606137 0.000234809 -0.000059059 14 1 -0.000072589 -0.000034428 0.000143796 15 1 -0.000273781 -0.000058519 0.000019366 16 1 -0.000086645 -0.000337561 -0.000167532 17 6 -0.000441662 -0.000133203 -0.000056623 18 1 -0.000006232 0.000114120 -0.000006150 19 1 0.000253653 0.000019899 -0.000019616 20 1 0.000059219 -0.000086381 -0.000024891 21 6 -0.000212305 0.000068792 0.000287507 22 1 -0.000158083 0.000123532 0.000172001 23 1 0.000082585 -0.000462673 -0.000483897 24 1 0.000126163 0.000384872 -0.000103333 25 6 -0.000039072 0.000138878 0.000004713 26 1 0.000002872 -0.000057990 0.000045047 27 1 -0.000003378 0.000030153 0.000000696 28 6 -0.000007263 0.000038749 0.000016188 29 1 0.000055367 -0.000050450 0.000030487 30 1 -0.000021724 0.000006836 -0.000041826 31 6 0.000084840 -0.000058862 0.000056408 32 1 0.000009917 -0.000027451 -0.000021640 33 6 0.000000339 -0.000011903 -0.000042398 34 6 -0.000314991 0.000063313 -0.000112812 35 1 0.000341967 -0.000009397 -0.000211185 36 1 -0.000116227 -0.000143519 -0.000008111 37 1 0.000037361 0.000045793 0.000345563 38 6 -0.000090312 0.000267622 0.000285736 39 1 0.000008787 0.000002282 0.000036500 40 7 0.000393512 -0.001068295 0.000949482 41 1 -0.000372956 0.000034409 -0.000455480 42 1 0.000125726 0.001038891 -0.000591842 43 1 -0.000107555 -0.000007121 0.000132382 44 1 0.000618112 0.000100502 -0.000463634 45 1 -0.000058304 -0.000104833 -0.000357817 46 6 0.000211652 -0.000034355 -0.000031213 47 1 0.000043968 -0.000045565 -0.000000663 48 1 -0.000048493 -0.000088743 0.000018370 49 6 -0.000004205 -0.000152116 -0.000222422 50 6 0.000060115 0.000023419 -0.000067771 51 1 -0.000041633 -0.000047390 0.000075297 52 1 -0.000019935 0.000037502 0.000019877 53 1 -0.000015525 -0.000025934 -0.000024097 54 6 -0.000171305 0.000349011 0.000200710 55 1 -0.000043900 0.000027678 -0.000071464 56 6 0.000297474 0.000021732 0.000007851 57 1 0.000063820 -0.000029480 -0.000102132 58 1 0.000026865 0.000011997 0.000025998 59 17 -0.000361792 -0.000118190 0.000189237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178023 RMS 0.000240066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt290 Step number 1 out of a maximum of 20 Point Number: 290 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14782 NET REACTION COORDINATE UP TO THIS POINT = 40.50280 # OF POINTS ALONG THE PATH = 290 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.146649 0.113716 0.085976 2 6 0 -2.616683 0.213702 -0.595900 3 6 0 -2.133685 -1.138232 -0.430289 4 6 0 -2.742782 -2.183332 -1.251554 5 6 0 -4.194716 -2.332813 -0.653844 6 6 0 -4.902022 -0.994266 -0.652372 7 1 0 -2.869819 0.381474 -1.648268 8 1 0 -2.845698 -1.872279 -2.293998 9 1 0 -2.213753 -3.135724 -1.188685 10 1 0 -4.710882 -3.064511 -1.280007 11 1 0 -4.132187 -2.761908 0.350119 12 1 0 -5.086266 -0.676387 -1.685725 13 6 0 -4.825585 1.457256 -0.183571 14 1 0 -4.785901 1.735538 -1.239705 15 1 0 -5.877906 1.354162 0.097762 16 1 0 -4.406339 2.268100 0.413224 17 6 0 -4.083788 -0.132615 1.591421 18 1 0 -3.498936 0.635221 2.103104 19 1 0 -5.101775 -0.088346 1.987113 20 1 0 -3.675089 -1.109063 1.862140 21 6 0 -1.200622 -1.538805 0.631003 22 1 0 -0.221353 -1.653489 0.136466 23 1 0 -1.079461 -0.806131 1.426007 24 1 0 -1.440942 -2.528401 1.029215 25 6 0 -1.761524 1.360870 -0.064617 26 1 0 -2.355937 2.274658 -0.106547 27 1 0 -1.499320 1.217303 0.987154 28 6 0 -0.480241 1.565926 -0.892255 29 1 0 0.149294 0.672780 -0.833151 30 1 0 -0.759421 1.676835 -1.948364 31 6 0 1.412422 2.737317 0.277089 32 1 0 1.892142 3.687585 0.510377 33 6 0 0.295707 2.789254 -0.464993 34 6 0 -0.258048 4.104042 -0.943603 35 1 0 -1.286586 4.269057 -0.603114 36 1 0 0.341751 4.943427 -0.588470 37 1 0 -0.278183 4.144309 -2.038642 38 6 0 2.131822 1.534859 0.806913 39 1 0 1.552826 0.616428 0.663744 40 7 0 -7.980868 -0.912055 0.944868 41 1 0 -8.621613 -1.037561 0.167574 42 1 0 -8.115637 -1.709473 1.557385 43 1 0 -8.311823 -0.100763 1.457087 44 1 0 -5.886039 -1.089284 -0.169353 45 1 0 2.259525 1.653276 1.889561 46 6 0 3.514875 1.360060 0.148039 47 1 0 3.379383 1.258191 -0.932943 48 1 0 4.091818 2.280918 0.304802 49 6 0 4.305985 0.189014 0.676163 50 6 0 4.767531 0.301740 2.101329 51 1 0 3.924590 0.274022 2.800511 52 1 0 5.462439 -0.485361 2.392288 53 1 0 5.272719 1.260869 2.256392 54 6 0 4.572154 -0.847717 -0.135791 55 1 0 4.225326 -0.795634 -1.166269 56 6 0 5.346379 -2.072281 0.197678 57 1 0 4.821922 -2.974968 -0.118841 58 1 0 5.583742 -2.160156 1.255568 59 17 0 6.926578 -2.107658 -0.688027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3759227 0.0803264 0.0710858 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.7249497538 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.26D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000134 0.000063 -0.000058 Rot= 1.000000 0.000004 0.000001 0.000008 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96718609 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13551086D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74663555D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012700 -0.000001694 -0.000064706 2 6 -0.000008967 -0.000158896 0.000077272 3 6 -0.000011810 0.000124494 -0.000011699 4 6 -0.000058757 0.000015978 -0.000010571 5 6 -0.000016547 0.000038956 0.000017788 6 6 0.000224515 -0.000076035 -0.000056945 7 1 -0.000026538 0.000017179 -0.000027768 8 1 -0.000008063 -0.000006621 0.000013102 9 1 0.000006901 0.000018498 -0.000006803 10 1 -0.000006176 -0.000005533 -0.000022975 11 1 0.000013212 0.000018882 -0.000010134 12 1 -0.000035603 0.000016831 -0.000043306 13 6 -0.000036153 -0.000046785 0.000059030 14 1 0.000002078 0.000012856 -0.000025648 15 1 0.000020436 0.000003245 0.000001829 16 1 -0.000005487 0.000036126 0.000032927 17 6 0.000111992 -0.000003217 0.000045816 18 1 -0.000031516 -0.000046263 -0.000006926 19 1 -0.000029229 -0.000001583 0.000001191 20 1 -0.000022672 0.000050797 -0.000003324 21 6 0.000054424 0.000022439 -0.000133761 22 1 -0.000032749 0.000002994 0.000003935 23 1 -0.000005346 0.000084841 0.000099170 24 1 -0.000000682 -0.000081596 0.000008025 25 6 0.000019751 -0.000035781 -0.000008877 26 1 -0.000015644 0.000003493 -0.000013409 27 1 0.000005557 -0.000017536 0.000006691 28 6 0.000003284 -0.000030073 -0.000046820 29 1 -0.000008691 0.000005380 0.000000613 30 1 0.000013171 0.000005775 0.000007392 31 6 0.000053147 0.000050295 0.000004043 32 1 0.000011339 0.000002436 0.000010801 33 6 -0.000042971 0.000014235 -0.000029774 34 6 0.000052375 -0.000007412 -0.000024732 35 1 -0.000099317 -0.000004223 0.000043499 36 1 0.000028114 0.000023913 0.000040242 37 1 0.000033769 0.000013520 -0.000083603 38 6 0.000021634 -0.000010815 -0.000050171 39 1 0.000003458 -0.000007708 -0.000007200 40 7 -0.000123842 0.000276112 -0.000164599 41 1 0.000120636 0.000035681 0.000115408 42 1 -0.000023219 -0.000222240 0.000141823 43 1 0.000050371 -0.000086435 -0.000057784 44 1 -0.000102598 -0.000027235 0.000056446 45 1 0.000008076 0.000007422 0.000053206 46 6 -0.000032923 0.000001682 -0.000000613 47 1 0.000006036 0.000017917 0.000005372 48 1 0.000008094 0.000008442 -0.000003553 49 6 -0.000020923 0.000043140 0.000028133 50 6 -0.000026761 0.000016585 0.000012076 51 1 0.000032059 -0.000009830 -0.000010298 52 1 -0.000002847 0.000023817 -0.000000540 53 1 -0.000023872 -0.000022310 -0.000004022 54 6 0.000038856 -0.000074354 -0.000009974 55 1 0.000002639 0.000003804 0.000001658 56 6 -0.000050520 0.000028269 -0.000001060 57 1 -0.000009611 -0.000004042 0.000010051 58 1 0.000003652 -0.000019944 0.000012021 59 17 -0.000042244 -0.000037875 0.000032036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276112 RMS 0.000054192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt291 Step number 1 out of a maximum of 20 Point Number: 291 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12974 NET REACTION COORDINATE UP TO THIS POINT = 40.63254 # OF POINTS ALONG THE PATH = 291 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.145061 0.112899 0.086220 2 6 0 -2.615809 0.212899 -0.596242 3 6 0 -2.133348 -1.138337 -0.431444 4 6 0 -2.743141 -2.183023 -1.252809 5 6 0 -4.194561 -2.332852 -0.655096 6 6 0 -4.900432 -0.994288 -0.653038 7 1 0 -2.870389 0.381575 -1.648339 8 1 0 -2.846249 -1.871296 -2.294968 9 1 0 -2.213560 -3.135236 -1.191476 10 1 0 -4.711007 -3.063984 -1.281951 11 1 0 -4.131651 -2.762078 0.348791 12 1 0 -5.086873 -0.675279 -1.686253 13 6 0 -4.824544 1.457308 -0.180427 14 1 0 -4.783028 1.738396 -1.236073 15 1 0 -5.876827 1.353428 0.100065 16 1 0 -4.405538 2.267412 0.418705 17 6 0 -4.081210 -0.134707 1.591827 18 1 0 -3.498713 0.633919 2.104504 19 1 0 -5.099929 -0.093832 1.986900 20 1 0 -3.670188 -1.109939 1.862251 21 6 0 -1.198896 -1.539828 0.628547 22 1 0 -0.221152 -1.659583 0.132095 23 1 0 -1.074954 -0.806158 1.423489 24 1 0 -1.442425 -2.529106 1.028029 25 6 0 -1.759994 1.359353 -0.065109 26 1 0 -2.354913 2.273087 -0.104674 27 1 0 -1.495781 1.213940 0.985913 28 6 0 -0.480069 1.566694 -0.894808 29 1 0 0.149984 0.673811 -0.838411 30 1 0 -0.760876 1.679731 -1.950171 31 6 0 1.411000 2.738309 0.278288 32 1 0 1.889231 3.688554 0.514561 33 6 0 0.295057 2.790199 -0.465482 34 6 0 -0.257101 4.105293 -0.945665 35 1 0 -1.298893 4.255184 -0.636799 36 1 0 0.322660 4.946333 -0.560758 37 1 0 -0.241301 4.158393 -2.041133 38 6 0 2.130853 1.535119 0.806773 39 1 0 1.551933 0.616737 0.662482 40 7 0 -7.979993 -0.910245 0.948036 41 1 0 -8.615955 -1.030437 0.167037 42 1 0 -8.117215 -1.713808 1.554878 43 1 0 -8.312290 -0.102501 1.463930 44 1 0 -5.884855 -1.089316 -0.168149 45 1 0 2.258508 1.652558 1.889935 46 6 0 3.513680 1.360796 0.147676 47 1 0 3.378093 1.259099 -0.933284 48 1 0 4.090570 2.281853 0.303998 49 6 0 4.304947 0.189893 0.676329 50 6 0 4.766055 0.303310 2.101488 51 1 0 3.923533 0.272500 2.800865 52 1 0 5.463640 -0.481809 2.391741 53 1 0 5.268229 1.263951 2.257075 54 6 0 4.571299 -0.847819 -0.134809 55 1 0 4.224697 -0.796464 -1.165343 56 6 0 5.344538 -2.072418 0.199532 57 1 0 4.819123 -2.975132 -0.115493 58 1 0 5.582804 -2.159796 1.257368 59 17 0 6.924948 -2.108763 -0.687435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3757025 0.0803610 0.0711111 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.7532043682 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000070 0.000006 -0.000022 Rot= 1.000000 -0.000021 0.000010 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96717688 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13776735D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74622296D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019876 0.000189830 0.000261034 2 6 -0.000126302 0.000394910 -0.000197214 3 6 0.000330030 -0.000353087 -0.000048462 4 6 0.000149184 -0.000084036 -0.000099756 5 6 0.000134356 -0.000164753 -0.000121829 6 6 -0.001029862 0.000214795 0.000221761 7 1 0.000060653 -0.000032201 0.000076410 8 1 -0.000022619 0.000027601 -0.000032452 9 1 -0.000023997 0.000005356 0.000054120 10 1 0.000015658 0.000041887 0.000097386 11 1 -0.000047280 -0.000013402 -0.000034996 12 1 0.000134554 -0.000102322 0.000292969 13 6 0.000467747 0.000143179 -0.000039405 14 1 -0.000128213 -0.000052199 0.000156524 15 1 -0.000071976 -0.000022992 -0.000022546 16 1 -0.000140478 -0.000320186 -0.000153454 17 6 -0.000349178 -0.000045902 -0.000115214 18 1 0.000032566 0.000100187 -0.000005374 19 1 0.000173570 0.000033854 -0.000017488 20 1 0.000045617 -0.000149485 -0.000020280 21 6 -0.000173480 -0.000137284 0.000370424 22 1 -0.000060069 0.000112748 0.000090653 23 1 0.000023121 -0.000408418 -0.000402731 24 1 0.000145519 0.000420389 -0.000104685 25 6 0.000062295 0.000170466 -0.000033569 26 1 0.000054108 -0.000059671 0.000053526 27 1 -0.000001042 0.000050251 -0.000015003 28 6 -0.000023611 0.000126364 0.000067301 29 1 0.000047107 -0.000012433 -0.000000638 30 1 -0.000021148 0.000008774 -0.000040556 31 6 -0.000217388 -0.000173342 -0.000037811 32 1 0.000012272 0.000020817 -0.000023349 33 6 0.000175397 -0.000017335 0.000110655 34 6 -0.000242357 0.000147766 -0.000134521 35 1 0.000580104 -0.000014242 -0.000184004 36 1 -0.000185617 -0.000204373 -0.000184837 37 1 -0.000113453 -0.000003456 0.000472673 38 6 -0.000124743 0.000134110 0.000151969 39 1 0.000005082 0.000038637 0.000017064 40 7 0.000400206 -0.001260487 0.000891767 41 1 -0.000364100 -0.000020657 -0.000365844 42 1 0.000134150 0.001119353 -0.000728059 43 1 -0.000134720 0.000163821 0.000220135 44 1 0.000501258 0.000048724 -0.000299973 45 1 -0.000011432 -0.000039816 -0.000204140 46 6 0.000106946 -0.000002502 -0.000005109 47 1 0.000003220 -0.000045366 -0.000015537 48 1 -0.000013833 -0.000039614 0.000032403 49 6 0.000008156 -0.000162453 -0.000182067 50 6 0.000123594 -0.000003740 0.000030838 51 1 -0.000038172 -0.000021237 0.000024444 52 1 -0.000039520 0.000061676 -0.000002912 53 1 -0.000019925 -0.000037005 -0.000003979 54 6 -0.000174170 0.000301672 0.000129772 55 1 -0.000017324 0.000020489 -0.000036721 56 6 0.000234500 -0.000033129 0.000044702 57 1 0.000079123 0.000014125 -0.000067219 58 1 -0.000002893 0.000031830 -0.000048355 59 17 -0.000301313 -0.000106487 0.000161561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260487 RMS 0.000237071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt292 Step number 1 out of a maximum of 20 Point Number: 292 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14885 NET REACTION COORDINATE UP TO THIS POINT = 40.78139 # OF POINTS ALONG THE PATH = 292 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.144161 0.112346 0.087586 2 6 0 -2.615530 0.213926 -0.596975 3 6 0 -2.131994 -1.138165 -0.435035 4 6 0 -2.742672 -2.181745 -1.257220 5 6 0 -4.193562 -2.332499 -0.657761 6 6 0 -4.900703 -0.993904 -0.652218 7 1 0 -2.871139 0.383861 -1.648469 8 1 0 -2.847257 -1.868609 -2.298895 9 1 0 -2.213362 -3.134142 -1.197150 10 1 0 -4.710829 -3.062682 -1.284772 11 1 0 -4.129540 -2.763683 0.345179 12 1 0 -5.086439 -0.673580 -1.684485 13 6 0 -4.823232 1.456684 -0.177177 14 1 0 -4.783891 1.738693 -1.232331 15 1 0 -5.875432 1.352644 0.104165 16 1 0 -4.403636 2.265363 0.422369 17 6 0 -4.078604 -0.137685 1.592359 18 1 0 -3.492818 0.628740 2.104932 19 1 0 -5.095936 -0.094184 1.989746 20 1 0 -3.669554 -1.114743 1.860018 21 6 0 -1.196695 -1.540760 0.623520 22 1 0 -0.219008 -1.656997 0.126343 23 1 0 -1.072404 -0.808876 1.418870 24 1 0 -1.437678 -2.530320 1.021627 25 6 0 -1.759560 1.360244 -0.065209 26 1 0 -2.354251 2.273993 -0.104389 27 1 0 -1.495499 1.214747 0.985871 28 6 0 -0.479740 1.567134 -0.894704 29 1 0 0.150640 0.674467 -0.837403 30 1 0 -0.760453 1.679029 -1.950263 31 6 0 1.410867 2.739370 0.277259 32 1 0 1.889863 3.689770 0.511550 33 6 0 0.295407 2.790797 -0.466780 34 6 0 -0.257311 4.105161 -0.947706 35 1 0 -1.291395 4.264063 -0.621647 36 1 0 0.333506 4.945579 -0.580375 37 1 0 -0.261640 4.149944 -2.042705 38 6 0 2.129977 1.536908 0.807495 39 1 0 1.550315 0.618711 0.665470 40 7 0 -7.976861 -0.910577 0.951666 41 1 0 -8.617647 -1.028921 0.173351 42 1 0 -8.113328 -1.712326 1.558327 43 1 0 -8.306115 -0.102442 1.469918 44 1 0 -5.884006 -1.089921 -0.168056 45 1 0 2.258702 1.656005 1.889976 46 6 0 3.512373 1.360820 0.147508 47 1 0 3.375791 1.257290 -0.933179 48 1 0 4.089683 2.281805 0.302145 49 6 0 4.303602 0.190516 0.676908 50 6 0 4.765439 0.305159 2.101794 51 1 0 3.923119 0.272931 2.801536 52 1 0 5.464497 -0.478545 2.391994 53 1 0 5.265916 1.266691 2.256891 54 6 0 4.569387 -0.847552 -0.133438 55 1 0 4.222196 -0.797222 -1.163877 56 6 0 5.343028 -2.071903 0.202071 57 1 0 4.817273 -2.974960 -0.111356 58 1 0 5.581727 -2.157415 1.259873 59 17 0 6.922026 -2.110997 -0.685622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3754980 0.0804089 0.0711471 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1941.9455707620 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000125 0.000057 -0.000014 Rot= 1.000000 0.000013 -0.000007 0.000009 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96719168 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13650365D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74671797D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050572 -0.000052881 -0.000008304 2 6 -0.000010008 -0.000107826 0.000008806 3 6 -0.000028781 0.000104602 -0.000030020 4 6 -0.000013150 0.000035726 -0.000025779 5 6 -0.000021689 0.000053325 0.000019692 6 6 0.000197303 -0.000042356 -0.000021276 7 1 0.000012764 -0.000004076 0.000007659 8 1 0.000007536 -0.000009126 0.000019133 9 1 0.000004025 0.000000468 -0.000009228 10 1 -0.000004946 -0.000014265 -0.000015727 11 1 0.000004562 -0.000001663 0.000001476 12 1 -0.000039048 0.000026019 -0.000085306 13 6 -0.000035584 -0.000016080 0.000051968 14 1 -0.000007993 0.000012544 -0.000031043 15 1 0.000005762 -0.000000364 0.000017145 16 1 -0.000019894 0.000029296 0.000010236 17 6 0.000069756 -0.000001955 -0.000012754 18 1 -0.000005542 -0.000002036 0.000000288 19 1 -0.000044726 -0.000011572 0.000020552 20 1 -0.000012271 0.000000319 0.000002725 21 6 0.000019833 0.000020115 -0.000077856 22 1 -0.000005046 0.000009409 -0.000000444 23 1 -0.000011313 0.000041826 0.000050141 24 1 0.000009565 -0.000056386 -0.000000209 25 6 0.000014897 -0.000048103 0.000010734 26 1 -0.000001467 0.000004294 -0.000006210 27 1 0.000004128 -0.000001832 -0.000020136 28 6 0.000014396 -0.000003131 -0.000015187 29 1 -0.000001498 0.000000672 -0.000005617 30 1 0.000001453 0.000006856 -0.000008092 31 6 0.000012999 0.000037461 0.000002038 32 1 0.000000994 -0.000005157 -0.000000689 33 6 -0.000013525 0.000013622 -0.000026843 34 6 0.000063163 -0.000038765 0.000029907 35 1 -0.000121982 0.000007156 0.000056609 36 1 0.000065123 0.000068017 0.000021337 37 1 0.000007473 -0.000006747 -0.000122396 38 6 0.000029751 0.000007644 -0.000020904 39 1 0.000004782 -0.000008001 -0.000008735 40 7 -0.000089217 0.000197839 -0.000079886 41 1 0.000076124 0.000023991 0.000100207 42 1 -0.000013023 -0.000139729 0.000066369 43 1 0.000048432 -0.000079230 -0.000059088 44 1 -0.000106871 -0.000015544 0.000086015 45 1 0.000005000 0.000006652 0.000026239 46 6 -0.000053767 0.000003174 -0.000015266 47 1 0.000005102 0.000009532 0.000000720 48 1 0.000004927 0.000007525 0.000009221 49 6 -0.000001146 0.000033460 0.000021712 50 6 -0.000017628 0.000007308 0.000043869 51 1 0.000025949 -0.000008541 -0.000004948 52 1 -0.000005655 0.000016430 0.000001664 53 1 -0.000011318 -0.000004377 0.000000929 54 6 0.000016462 -0.000077303 -0.000020117 55 1 0.000004776 0.000007575 -0.000003291 56 6 -0.000036971 -0.000004410 0.000008633 57 1 0.000005759 0.000011025 0.000002719 58 1 -0.000003365 -0.000005648 0.000004872 59 17 -0.000055946 -0.000036779 0.000031736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197839 RMS 0.000042685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt293 Step number 1 out of a maximum of 20 Point Number: 293 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12993 NET REACTION COORDINATE UP TO THIS POINT = 40.91132 # OF POINTS ALONG THE PATH = 293 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.142131 0.111071 0.087917 2 6 0 -2.614733 0.213979 -0.598290 3 6 0 -2.131212 -1.137694 -0.438088 4 6 0 -2.742111 -2.180216 -1.261302 5 6 0 -4.192500 -2.332447 -0.660789 6 6 0 -4.899325 -0.994115 -0.652654 7 1 0 -2.871295 0.385215 -1.649350 8 1 0 -2.847627 -1.865525 -2.302367 9 1 0 -2.212389 -3.132551 -1.203562 10 1 0 -4.710026 -3.061781 -1.288778 11 1 0 -4.127236 -2.765222 0.341435 12 1 0 -5.088264 -0.672142 -1.684506 13 6 0 -4.823012 1.455830 -0.173040 14 1 0 -4.787180 1.738872 -1.228366 15 1 0 -5.874154 1.350618 0.112324 16 1 0 -4.401780 2.264741 0.425554 17 6 0 -4.074809 -0.141505 1.592429 18 1 0 -3.487428 0.623291 2.105646 19 1 0 -5.091836 -0.097592 1.991186 20 1 0 -3.666941 -1.119473 1.858283 21 6 0 -1.195169 -1.541111 0.619576 22 1 0 -0.216733 -1.652729 0.122722 23 1 0 -1.074062 -0.811196 1.417819 24 1 0 -1.433731 -2.533304 1.013955 25 6 0 -1.758504 1.359753 -0.066053 26 1 0 -2.353164 2.273655 -0.105065 27 1 0 -1.494380 1.213699 0.984849 28 6 0 -0.478597 1.567387 -0.895412 29 1 0 0.152471 0.675257 -0.837500 30 1 0 -0.759180 1.678398 -1.951064 31 6 0 1.411584 2.741966 0.275361 32 1 0 1.890692 3.692564 0.508273 33 6 0 0.295659 2.792268 -0.468420 34 6 0 -0.259490 4.106348 -0.947635 35 1 0 -1.285150 4.274451 -0.597596 36 1 0 0.345469 4.946204 -0.601387 37 1 0 -0.289579 4.141903 -2.043189 38 6 0 2.130246 1.539959 0.807598 39 1 0 1.549397 0.621906 0.668741 40 7 0 -7.974748 -0.909377 0.955897 41 1 0 -8.617134 -1.026137 0.179267 42 1 0 -8.110026 -1.713229 1.561702 43 1 0 -8.301717 -0.102112 1.476046 44 1 0 -5.882332 -1.090602 -0.166077 45 1 0 2.260215 1.661767 1.889713 46 6 0 3.511429 1.360843 0.146395 47 1 0 3.373683 1.255199 -0.933912 48 1 0 4.089829 2.281626 0.298309 49 6 0 4.302200 0.190956 0.677642 50 6 0 4.763611 0.307543 2.102633 51 1 0 3.921391 0.274195 2.802400 52 1 0 5.464063 -0.474775 2.393487 53 1 0 5.262322 1.270138 2.257104 54 6 0 4.567649 -0.848558 -0.131260 55 1 0 4.220524 -0.799511 -1.161751 56 6 0 5.340893 -2.072567 0.205672 57 1 0 4.814465 -2.976063 -0.105391 58 1 0 5.581019 -2.156297 1.263355 59 17 0 6.918987 -2.113387 -0.684217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3751713 0.0804589 0.0711814 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.0248206731 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000077 0.000053 0.000051 Rot= 1.000000 0.000008 -0.000005 0.000007 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96718957 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13575820D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74710789D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125953 0.000159497 0.000103051 2 6 -0.000075826 0.000259105 -0.000050995 3 6 0.000188782 -0.000208229 -0.000038898 4 6 0.000028464 -0.000063495 -0.000069750 5 6 0.000095971 -0.000096157 -0.000088867 6 6 -0.000629387 0.000156178 0.000016578 7 1 -0.000009102 -0.000005913 0.000016549 8 1 -0.000018154 0.000013148 -0.000001823 9 1 -0.000000255 0.000009828 0.000037468 10 1 0.000020767 0.000033010 0.000053269 11 1 -0.000025380 0.000011611 -0.000036168 12 1 0.000135530 -0.000096301 0.000296197 13 6 0.000153145 -0.000019245 -0.000048866 14 1 -0.000059607 -0.000052433 0.000160099 15 1 0.000095201 0.000015847 -0.000072367 16 1 -0.000061068 -0.000160044 -0.000040664 17 6 -0.000112874 0.000011836 -0.000013478 18 1 -0.000033983 0.000008101 -0.000018979 19 1 0.000104293 0.000013377 -0.000034812 20 1 0.000036650 -0.000042261 -0.000023261 21 6 -0.000106849 -0.000201917 0.000176896 22 1 -0.000031033 0.000054902 0.000025483 23 1 0.000017391 -0.000168378 -0.000157935 24 1 0.000099268 0.000282317 -0.000062520 25 6 0.000016691 0.000153448 -0.000059641 26 1 0.000021874 -0.000053360 0.000024542 27 1 0.000008488 0.000015614 0.000034289 28 6 -0.000014444 0.000062401 0.000071641 29 1 0.000025497 0.000031026 0.000002847 30 1 -0.000001376 0.000008789 -0.000014585 31 6 -0.000163463 -0.000095078 -0.000134596 32 1 0.000013651 0.000031316 0.000002956 33 6 0.000148262 -0.000030703 0.000099560 34 6 -0.000237718 0.000061805 -0.000168160 35 1 0.000335204 -0.000017871 -0.000182377 36 1 -0.000136550 -0.000164960 -0.000006883 37 1 0.000016270 0.000056101 0.000318955 38 6 -0.000081569 0.000021556 -0.000008198 39 1 0.000022073 0.000053822 -0.000005072 40 7 0.000225785 -0.000791239 0.000461963 41 1 -0.000168093 0.000000598 -0.000215874 42 1 0.000083108 0.000617885 -0.000401948 43 1 -0.000102743 0.000174435 0.000185035 44 1 0.000310651 -0.000008010 -0.000177224 45 1 0.000014002 -0.000003338 -0.000032366 46 6 0.000075524 -0.000004044 0.000013196 47 1 -0.000009846 -0.000011172 -0.000013656 48 1 0.000018558 -0.000006141 0.000011658 49 6 -0.000001007 -0.000074204 -0.000046421 50 6 0.000046906 -0.000025406 -0.000010385 51 1 -0.000002670 -0.000006543 -0.000012129 52 1 -0.000022874 0.000046799 -0.000017451 53 1 -0.000018691 -0.000035312 -0.000003200 54 6 -0.000071671 0.000141171 0.000098609 55 1 -0.000010148 0.000015609 -0.000020874 56 6 0.000099520 -0.000036353 0.000036800 57 1 0.000026673 0.000016518 -0.000018791 58 1 -0.000005631 0.000009529 -0.000029880 59 17 -0.000146231 -0.000069073 0.000091453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791239 RMS 0.000140896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt294 Step number 1 out of a maximum of 20 Point Number: 294 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14930 NET REACTION COORDINATE UP TO THIS POINT = 41.06062 # OF POINTS ALONG THE PATH = 294 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.141583 0.110449 0.089442 2 6 0 -2.614615 0.215019 -0.598605 3 6 0 -2.130080 -1.137485 -0.441784 4 6 0 -2.742163 -2.178878 -1.265704 5 6 0 -4.191821 -2.332011 -0.663673 6 6 0 -4.899526 -0.993600 -0.652116 7 1 0 -2.872826 0.387789 -1.648991 8 1 0 -2.849020 -1.862732 -2.306216 9 1 0 -2.212406 -3.131310 -1.209594 10 1 0 -4.710147 -3.060273 -1.292053 11 1 0 -4.125628 -2.766645 0.337614 12 1 0 -5.087380 -0.670109 -1.682852 13 6 0 -4.821809 1.455262 -0.169217 14 1 0 -4.786733 1.739853 -1.223759 15 1 0 -5.872810 1.350539 0.115939 16 1 0 -4.399872 2.262369 0.430780 17 6 0 -4.072059 -0.144683 1.593144 18 1 0 -3.485158 0.620232 2.106768 19 1 0 -5.088338 -0.103021 1.993441 20 1 0 -3.661855 -1.122622 1.856174 21 6 0 -1.192202 -1.542869 0.613488 22 1 0 -0.215395 -1.656589 0.113789 23 1 0 -1.066807 -0.813331 1.410735 24 1 0 -1.431558 -2.533673 1.009114 25 6 0 -1.758088 1.360386 -0.065628 26 1 0 -2.352932 2.274128 -0.102482 27 1 0 -1.492795 1.213061 0.984909 28 6 0 -0.479362 1.569009 -0.896287 29 1 0 0.152159 0.677065 -0.839977 30 1 0 -0.761307 1.680842 -1.951568 31 6 0 1.410473 2.742740 0.274751 32 1 0 1.889485 3.693416 0.507943 33 6 0 0.295055 2.793321 -0.469233 34 6 0 -0.258965 4.106975 -0.950506 35 1 0 -1.290374 4.268554 -0.617439 36 1 0 0.335659 4.947711 -0.590060 37 1 0 -0.271300 4.148379 -2.045510 38 6 0 2.129066 1.540788 0.806922 39 1 0 1.548025 0.622981 0.668158 40 7 0 -7.971320 -0.909456 0.961109 41 1 0 -8.615092 -1.021284 0.184151 42 1 0 -8.108297 -1.714033 1.563496 43 1 0 -8.296512 -0.103237 1.485268 44 1 0 -5.881479 -1.091455 -0.165828 45 1 0 2.259434 1.662629 1.888934 46 6 0 3.510327 1.361131 0.145644 47 1 0 3.372131 1.254141 -0.934537 48 1 0 4.088741 2.282100 0.296402 49 6 0 4.301149 0.191867 0.677942 50 6 0 4.762745 0.309530 2.102657 51 1 0 3.920824 0.272328 2.802664 52 1 0 5.466535 -0.470052 2.392587 53 1 0 5.257565 1.274013 2.257576 54 6 0 4.566298 -0.848394 -0.129790 55 1 0 4.218935 -0.800641 -1.160298 56 6 0 5.339436 -2.072269 0.208735 57 1 0 4.812298 -2.975971 -0.100456 58 1 0 5.579918 -2.154087 1.266421 59 17 0 6.916733 -2.115839 -0.681834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3749123 0.0805016 0.0712120 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.1508539123 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.25D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000132 0.000050 -0.000071 Rot= 1.000000 -0.000011 -0.000000 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96719740 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13638202D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74701933D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077160 -0.000063073 -0.000023803 2 6 -0.000013055 -0.000223358 0.000033181 3 6 -0.000035694 0.000170246 -0.000014630 4 6 -0.000038776 0.000031001 -0.000003012 5 6 -0.000039345 0.000073131 0.000011654 6 6 0.000353443 -0.000152360 0.000015713 7 1 0.000010336 0.000005707 0.000004739 8 1 -0.000000557 -0.000001307 0.000004201 9 1 -0.000005304 0.000025536 -0.000005682 10 1 -0.000006509 -0.000005933 -0.000019567 11 1 0.000016946 0.000004513 0.000015192 12 1 -0.000098743 0.000056161 -0.000160411 13 6 0.000002983 0.000017674 0.000086732 14 1 0.000017379 0.000038514 -0.000070041 15 1 -0.000056658 -0.000029697 0.000038636 16 1 -0.000028382 0.000047386 0.000005489 17 6 0.000100461 -0.000040934 0.000020419 18 1 -0.000019562 -0.000025382 0.000001924 19 1 -0.000037198 -0.000010208 0.000007678 20 1 -0.000035736 0.000066710 0.000008788 21 6 0.000066216 0.000113477 -0.000169111 22 1 -0.000061625 0.000000586 0.000026280 23 1 0.000000733 0.000078917 0.000088328 24 1 -0.000006166 -0.000132715 0.000012021 25 6 0.000019997 -0.000065412 0.000020293 26 1 -0.000008598 0.000006348 -0.000010727 27 1 0.000004634 -0.000013026 -0.000027195 28 6 -0.000001491 -0.000076069 -0.000070806 29 1 -0.000016674 0.000002066 -0.000001151 30 1 0.000010518 0.000003294 0.000020064 31 6 0.000111910 0.000082384 0.000063168 32 1 0.000003010 -0.000017148 0.000003697 33 6 -0.000096617 0.000023158 -0.000069141 34 6 0.000103252 -0.000002321 0.000045371 35 1 -0.000157855 -0.000006832 0.000068156 36 1 0.000060029 0.000055413 0.000032534 37 1 0.000036358 0.000001079 -0.000155108 38 6 0.000030902 0.000024520 -0.000002283 39 1 -0.000002992 -0.000024009 -0.000001362 40 7 -0.000172391 0.000498549 -0.000165726 41 1 0.000138174 0.000031932 0.000175234 42 1 -0.000039852 -0.000322804 0.000179752 43 1 0.000097640 -0.000206262 -0.000159704 44 1 -0.000164867 -0.000010842 0.000079676 45 1 -0.000006701 -0.000001741 0.000002997 46 6 -0.000048951 0.000024294 -0.000039152 47 1 0.000019419 0.000012644 0.000018848 48 1 0.000002684 -0.000009241 0.000008714 49 6 -0.000026745 0.000026419 -0.000016623 50 6 -0.000006338 0.000034125 0.000054308 51 1 0.000030273 -0.000011492 -0.000003048 52 1 -0.000012800 0.000016977 0.000008962 53 1 -0.000009079 -0.000020123 0.000000153 54 6 0.000032493 -0.000092132 -0.000029649 55 1 0.000004141 0.000012245 -0.000001156 56 6 -0.000032263 0.000036340 -0.000002747 57 1 0.000006719 0.000000296 0.000000844 58 1 0.000005826 -0.000015070 0.000007661 59 17 -0.000076115 -0.000042150 0.000050430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498549 RMS 0.000082102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt295 Step number 1 out of a maximum of 20 Point Number: 295 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13641 NET REACTION COORDINATE UP TO THIS POINT = 41.19703 # OF POINTS ALONG THE PATH = 295 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.139126 0.109366 0.090262 2 6 0 -2.613438 0.214367 -0.599664 3 6 0 -2.129338 -1.137443 -0.443921 4 6 0 -2.742429 -2.178323 -1.267797 5 6 0 -4.191541 -2.331903 -0.665165 6 6 0 -4.898056 -0.993515 -0.652139 7 1 0 -2.872928 0.388271 -1.649536 8 1 0 -2.849904 -1.861380 -2.308094 9 1 0 -2.212537 -3.130642 -1.212975 10 1 0 -4.710553 -3.059435 -1.293939 11 1 0 -4.124456 -2.767106 0.335936 12 1 0 -5.089364 -0.668389 -1.682824 13 6 0 -4.819928 1.455521 -0.164727 14 1 0 -4.782762 1.744135 -1.218534 15 1 0 -5.871518 1.348436 0.119404 16 1 0 -4.399002 2.261254 0.438230 17 6 0 -4.068626 -0.147890 1.593824 18 1 0 -3.482349 0.616761 2.108509 19 1 0 -5.085062 -0.107521 1.994172 20 1 0 -3.657887 -1.125422 1.856336 21 6 0 -1.190372 -1.543234 0.610129 22 1 0 -0.215131 -1.661508 0.109024 23 1 0 -1.061710 -0.813075 1.406716 24 1 0 -1.432278 -2.533765 1.006973 25 6 0 -1.756160 1.358919 -0.066651 26 1 0 -2.351219 2.272672 -0.101210 27 1 0 -1.489155 1.209938 0.983070 28 6 0 -0.478680 1.569138 -0.899037 29 1 0 0.153220 0.677415 -0.844628 30 1 0 -0.761932 1.682600 -1.953631 31 6 0 1.408803 2.743742 0.276667 32 1 0 1.886412 3.694357 0.512516 33 6 0 0.294667 2.793951 -0.469937 34 6 0 -0.257452 4.107766 -0.953097 35 1 0 -1.299884 4.257016 -0.646802 36 1 0 0.320686 4.949962 -0.568571 37 1 0 -0.239658 4.159119 -2.048533 38 6 0 2.127589 1.541225 0.807311 39 1 0 1.546508 0.623391 0.667762 40 7 0 -7.970393 -0.907890 0.963931 41 1 0 -8.610676 -1.014653 0.184063 42 1 0 -8.109650 -1.717885 1.560742 43 1 0 -8.296969 -0.105648 1.491523 44 1 0 -5.880264 -1.090850 -0.164364 45 1 0 2.258125 1.661528 1.889365 46 6 0 3.508654 1.362148 0.145417 47 1 0 3.370673 1.255139 -0.934700 48 1 0 4.086786 2.283155 0.296271 49 6 0 4.299826 0.193133 0.678018 50 6 0 4.761773 0.312184 2.102905 51 1 0 3.920428 0.271833 2.803431 52 1 0 5.468234 -0.465176 2.392537 53 1 0 5.253512 1.278226 2.257759 54 6 0 4.564831 -0.847848 -0.128957 55 1 0 4.217278 -0.800744 -1.159391 56 6 0 5.337308 -2.071685 0.210739 57 1 0 4.809232 -2.975493 -0.096850 58 1 0 5.578479 -2.152545 1.268427 59 17 0 6.913801 -2.117694 -0.680817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3746916 0.0805509 0.0712496 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.2785547686 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000103 0.000023 -0.000017 Rot= 1.000000 -0.000017 0.000012 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96719311 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13838264D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74733157D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132313 0.000201528 0.000052071 2 6 -0.000075650 0.000298023 -0.000024979 3 6 0.000152509 -0.000197129 -0.000044853 4 6 0.000028276 -0.000003622 -0.000117833 5 6 0.000082476 -0.000092358 -0.000051647 6 6 -0.000692223 0.000318132 -0.000128195 7 1 -0.000013813 -0.000018023 0.000004102 8 1 0.000009112 -0.000015816 0.000053443 9 1 0.000022241 -0.000046119 0.000011054 10 1 0.000018153 0.000006016 0.000041805 11 1 -0.000037131 0.000014493 -0.000065704 12 1 0.000233875 -0.000147192 0.000410696 13 6 0.000006027 -0.000170262 -0.000042945 14 1 -0.000135801 -0.000097510 0.000174517 15 1 0.000273034 0.000087058 -0.000127949 16 1 -0.000064477 -0.000132409 0.000003286 17 6 -0.000064129 0.000095086 -0.000025808 18 1 -0.000011965 0.000017812 -0.000038265 19 1 0.000026995 0.000011366 -0.000006955 20 1 0.000043321 -0.000128636 -0.000036437 21 6 -0.000152357 -0.000342678 0.000174880 22 1 0.000080142 0.000049427 -0.000033912 23 1 -0.000025803 -0.000115276 -0.000096448 24 1 0.000109242 0.000301044 -0.000056912 25 6 0.000006684 0.000062764 -0.000067823 26 1 0.000022472 -0.000006330 0.000019943 27 1 0.000019749 0.000021026 0.000045716 28 6 0.000033240 0.000197397 0.000111349 29 1 0.000048444 0.000006684 -0.000014294 30 1 -0.000011685 0.000016914 -0.000067623 31 6 -0.000302637 -0.000122243 -0.000171934 32 1 0.000003751 0.000041121 -0.000006281 33 6 0.000246795 -0.000055849 0.000139682 34 6 -0.000219178 0.000127667 -0.000211905 35 1 0.000447522 0.000012377 -0.000127607 36 1 -0.000149647 -0.000164666 -0.000137644 37 1 -0.000096498 0.000001885 0.000411357 38 6 -0.000042732 -0.000070352 -0.000043677 39 1 0.000029619 0.000060686 -0.000022736 40 7 0.000235598 -0.001035952 0.000312326 41 1 -0.000160462 -0.000010833 -0.000169538 42 1 0.000110162 0.000681947 -0.000449363 43 1 -0.000152278 0.000369550 0.000320416 44 1 0.000309585 -0.000029923 -0.000077571 45 1 0.000036380 0.000027569 0.000058587 46 6 0.000005527 -0.000072174 0.000070697 47 1 -0.000033553 0.000004589 -0.000030060 48 1 0.000035812 0.000045637 0.000007560 49 6 0.000041543 0.000047599 0.000115228 50 6 -0.000027550 -0.000073641 -0.000071893 51 1 0.000010474 0.000012775 -0.000021736 52 1 -0.000017708 0.000031534 -0.000034598 53 1 -0.000013952 -0.000020956 -0.000007792 54 6 -0.000043647 0.000062126 0.000088349 55 1 0.000001064 -0.000006933 -0.000028812 56 6 -0.000034656 -0.000081408 0.000038760 57 1 0.000025923 0.000043430 0.000009251 58 1 -0.000019922 0.000027180 -0.000034862 59 17 -0.000023978 -0.000044153 0.000021519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035952 RMS 0.000167342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt296 Step number 1 out of a maximum of 20 Point Number: 296 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14664 NET REACTION COORDINATE UP TO THIS POINT = 41.34366 # OF POINTS ALONG THE PATH = 296 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.138481 0.108720 0.091401 2 6 0 -2.613199 0.215185 -0.599800 3 6 0 -2.127982 -1.137404 -0.447345 4 6 0 -2.741788 -2.176914 -1.272481 5 6 0 -4.190268 -2.331629 -0.668448 6 6 0 -4.897837 -0.993241 -0.651907 7 1 0 -2.874109 0.390470 -1.649164 8 1 0 -2.850450 -1.858279 -2.312020 9 1 0 -2.211718 -3.129355 -1.219744 10 1 0 -4.709822 -3.058064 -1.297921 11 1 0 -4.122320 -2.768915 0.331542 12 1 0 -5.087553 -0.666799 -1.681329 13 6 0 -4.819147 1.454375 -0.161441 14 1 0 -4.784907 1.743351 -1.214824 15 1 0 -5.869842 1.348381 0.124075 16 1 0 -4.396801 2.259072 0.441664 17 6 0 -4.065734 -0.150937 1.594220 18 1 0 -3.477381 0.612054 2.108888 19 1 0 -5.081229 -0.109937 1.996634 20 1 0 -3.655486 -1.129795 1.853456 21 6 0 -1.187429 -1.545154 0.604615 22 1 0 -0.212307 -1.659710 0.101876 23 1 0 -1.058950 -0.816847 1.402670 24 1 0 -1.426878 -2.536327 0.999565 25 6 0 -1.755667 1.359476 -0.066277 26 1 0 -2.350789 2.273201 -0.099830 27 1 0 -1.488036 1.209843 0.983378 28 6 0 -0.478734 1.570383 -0.899244 29 1 0 0.153900 0.679086 -0.845094 30 1 0 -0.762603 1.683287 -1.953862 31 6 0 1.408573 2.745315 0.274788 32 1 0 1.886734 3.696161 0.508986 33 6 0 0.294697 2.795168 -0.471601 34 6 0 -0.258371 4.108310 -0.955447 35 1 0 -1.294531 4.264645 -0.635049 36 1 0 0.328405 4.950096 -0.584878 37 1 0 -0.256981 4.153115 -2.050374 38 6 0 2.126757 1.543405 0.807833 39 1 0 1.544831 0.625905 0.670667 40 7 0 -7.966659 -0.907075 0.968933 41 1 0 -8.610910 -1.010574 0.191330 42 1 0 -8.105546 -1.716598 1.564567 43 1 0 -8.289359 -0.104479 1.500074 44 1 0 -5.878869 -1.092305 -0.163994 45 1 0 2.258305 1.666434 1.889595 46 6 0 3.507175 1.361900 0.145262 47 1 0 3.367659 1.252960 -0.934521 48 1 0 4.086164 2.282932 0.293514 49 6 0 4.298098 0.193435 0.679026 50 6 0 4.759781 0.313146 2.103480 51 1 0 3.918564 0.270996 2.804052 52 1 0 5.468072 -0.462638 2.392621 53 1 0 5.249376 1.280242 2.258491 54 6 0 4.563003 -0.848271 -0.126967 55 1 0 4.215416 -0.802436 -1.157486 56 6 0 5.335490 -2.071873 0.213818 57 1 0 4.806926 -2.975953 -0.091840 58 1 0 5.577559 -2.150923 1.271366 59 17 0 6.911460 -2.119556 -0.679118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3744144 0.0806005 0.0712867 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.4132705023 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000123 0.000049 -0.000018 Rot= 1.000000 -0.000001 -0.000007 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96720301 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13729945D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74712474D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091116 -0.000106297 0.000015959 2 6 -0.000012756 -0.000125559 -0.000036786 3 6 -0.000028835 0.000099131 -0.000035230 4 6 0.000013675 0.000020787 0.000002031 5 6 -0.000040460 0.000068654 0.000015409 6 6 0.000300364 -0.000110876 0.000072972 7 1 0.000035353 -0.000011089 0.000035106 8 1 0.000000848 0.000010548 -0.000017045 9 1 -0.000013117 0.000010313 -0.000001550 10 1 -0.000006410 -0.000012560 -0.000012771 11 1 0.000009027 -0.000011854 0.000021991 12 1 -0.000109763 0.000063162 -0.000183513 13 6 0.000061982 0.000075339 0.000087840 14 1 0.000014025 0.000034010 -0.000068848 15 1 -0.000104848 -0.000045581 0.000060237 16 1 -0.000043929 0.000014078 -0.000039540 17 6 0.000027885 -0.000052082 -0.000025887 18 1 0.000001632 0.000019664 0.000013796 19 1 -0.000019402 -0.000016226 0.000018978 20 1 -0.000020684 0.000023648 0.000014855 21 6 0.000043616 0.000103630 -0.000082343 22 1 -0.000048160 0.000015708 0.000030524 23 1 -0.000004724 0.000011598 0.000013477 24 1 0.000002538 -0.000082031 -0.000004339 25 6 0.000031860 -0.000034300 0.000032257 26 1 0.000005041 0.000000885 0.000003007 27 1 -0.000000081 0.000007035 -0.000053465 28 6 -0.000002591 -0.000061081 -0.000035711 29 1 -0.000010975 -0.000002107 -0.000006581 30 1 0.000000105 0.000001795 0.000013791 31 6 0.000081369 0.000032424 0.000054045 32 1 -0.000000064 -0.000013648 -0.000008403 33 6 -0.000065061 0.000047377 -0.000052178 34 6 0.000117298 -0.000055322 0.000078528 35 1 -0.000175089 0.000007049 0.000079067 36 1 0.000084301 0.000086347 0.000020673 37 1 0.000015564 -0.000011717 -0.000172745 38 6 0.000012631 0.000064223 0.000012369 39 1 -0.000003805 -0.000023106 0.000003000 40 7 -0.000120666 0.000330190 -0.000042095 41 1 0.000079005 0.000028041 0.000129991 42 1 -0.000017518 -0.000166719 0.000077349 43 1 0.000083886 -0.000190914 -0.000141785 44 1 -0.000146539 -0.000001526 0.000072467 45 1 -0.000008510 -0.000010079 -0.000025798 46 6 -0.000043732 0.000036866 -0.000034635 47 1 0.000017955 0.000002047 -0.000006550 48 1 -0.000003303 -0.000017510 0.000016269 49 6 -0.000021967 -0.000019048 -0.000057061 50 6 0.000018201 0.000047950 0.000097191 51 1 0.000018846 -0.000012044 -0.000001786 52 1 -0.000010319 0.000004581 0.000014224 53 1 0.000000482 -0.000013987 0.000007731 54 6 -0.000009058 -0.000053546 -0.000029343 55 1 0.000002091 0.000022451 -0.000003212 56 6 0.000023771 0.000027597 0.000006233 57 1 0.000019202 -0.000003084 -0.000014432 58 1 0.000003885 -0.000009367 0.000001821 59 17 -0.000125190 -0.000043867 0.000070443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330190 RMS 0.000065817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt297 Step number 1 out of a maximum of 20 Point Number: 297 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13341 NET REACTION COORDINATE UP TO THIS POINT = 41.47707 # OF POINTS ALONG THE PATH = 297 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.136796 0.107468 0.091521 2 6 0 -2.612882 0.215494 -0.601476 3 6 0 -2.127659 -1.136665 -0.450113 4 6 0 -2.741534 -2.175646 -1.275617 5 6 0 -4.189572 -2.331719 -0.670087 6 6 0 -4.896939 -0.993866 -0.651784 7 1 0 -2.873992 0.391799 -1.650400 8 1 0 -2.851541 -1.855812 -2.314881 9 1 0 -2.211348 -3.128000 -1.224286 10 1 0 -4.709283 -3.057868 -1.299861 11 1 0 -4.119928 -2.769991 0.329615 12 1 0 -5.091870 -0.666200 -1.681314 13 6 0 -4.819638 1.453627 -0.158425 14 1 0 -4.789341 1.742672 -1.212426 15 1 0 -5.869600 1.345290 0.132439 16 1 0 -4.395670 2.259397 0.441937 17 6 0 -4.062923 -0.153842 1.594227 18 1 0 -3.474022 0.608560 2.109625 19 1 0 -5.078139 -0.112925 1.997598 20 1 0 -3.653275 -1.132956 1.853026 21 6 0 -1.186990 -1.544296 0.601792 22 1 0 -0.210760 -1.653334 0.100597 23 1 0 -1.062634 -0.818169 1.402570 24 1 0 -1.423472 -2.538485 0.992504 25 6 0 -1.755441 1.359501 -0.067134 26 1 0 -2.350142 2.273409 -0.101725 27 1 0 -1.489147 1.210134 0.982622 28 6 0 -0.477681 1.569401 -0.898565 29 1 0 0.155017 0.678437 -0.842195 30 1 0 -0.760325 1.680508 -1.953520 31 6 0 1.410086 2.747106 0.272933 32 1 0 1.889066 3.698089 0.504546 33 6 0 0.295111 2.795755 -0.472472 34 6 0 -0.260488 4.108553 -0.953898 35 1 0 -1.285523 4.277448 -0.601889 36 1 0 0.345429 4.949216 -0.610920 37 1 0 -0.292952 4.141495 -2.049655 38 6 0 2.127525 1.545907 0.807723 39 1 0 1.544431 0.628445 0.673895 40 7 0 -7.965633 -0.906062 0.970858 41 1 0 -8.611733 -1.010814 0.195510 42 1 0 -8.103057 -1.715724 1.568027 43 1 0 -8.286492 -0.103335 1.500727 44 1 0 -5.878051 -1.092739 -0.161852 45 1 0 2.260352 1.671097 1.888881 46 6 0 3.506967 1.361793 0.144028 47 1 0 3.366976 1.250883 -0.935484 48 1 0 4.086895 2.282317 0.290478 49 6 0 4.297398 0.193547 0.679333 50 6 0 4.759146 0.315330 2.104328 51 1 0 3.917712 0.273163 2.804641 52 1 0 5.467635 -0.459843 2.394822 53 1 0 5.248096 1.282840 2.258457 54 6 0 4.561902 -0.848921 -0.125725 55 1 0 4.214015 -0.803566 -1.156089 56 6 0 5.334609 -2.072097 0.216104 57 1 0 4.805843 -2.976693 -0.088089 58 1 0 5.577478 -2.149891 1.273582 59 17 0 6.909182 -2.121192 -0.677974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3742710 0.0806296 0.0713068 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.4967177894 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000022 0.000040 0.000065 Rot= 1.000000 0.000007 -0.000008 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96719528 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13583310D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74803875D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201382 0.000302983 -0.000004064 2 6 -0.000043467 0.000184883 0.000121944 3 6 0.000143371 -0.000113873 0.000035255 4 6 -0.000068276 0.000041728 -0.000167393 5 6 0.000138208 -0.000131787 -0.000038087 6 6 -0.000825803 0.000328876 -0.000286020 7 1 -0.000075784 0.000015920 -0.000066761 8 1 0.000009425 -0.000060582 0.000126051 9 1 0.000043350 -0.000020189 -0.000002895 10 1 0.000012462 0.000004403 0.000031885 11 1 -0.000036688 0.000064344 -0.000125334 12 1 0.000346556 -0.000202073 0.000581643 13 6 -0.000225850 -0.000319449 -0.000095898 14 1 -0.000118254 -0.000117710 0.000230489 15 1 0.000464592 0.000144042 -0.000226265 16 1 -0.000011110 -0.000055503 0.000122359 17 6 0.000034178 0.000109355 0.000079210 18 1 -0.000072739 -0.000065950 -0.000084832 19 1 0.000024895 0.000013373 -0.000042699 20 1 0.000046507 -0.000041525 -0.000052388 21 6 -0.000213335 -0.000404373 0.000080299 22 1 0.000096935 0.000029193 -0.000065563 23 1 -0.000000460 -0.000021859 -0.000005290 24 1 0.000101880 0.000312860 -0.000040611 25 6 -0.000065254 -0.000015862 -0.000086859 26 1 -0.000024914 0.000018703 -0.000015990 27 1 0.000031855 -0.000022924 0.000120914 28 6 0.000081582 0.000271717 0.000103587 29 1 0.000063918 0.000003463 0.000005819 30 1 -0.000001008 0.000015566 -0.000092225 31 6 -0.000306102 -0.000001272 -0.000259228 32 1 -0.000007576 0.000026012 0.000018221 33 6 0.000273793 -0.000169012 0.000133273 34 6 -0.000333002 0.000187276 -0.000266182 35 1 0.000414841 0.000000877 -0.000239114 36 1 -0.000201208 -0.000219618 -0.000018592 37 1 0.000020305 0.000060042 0.000447212 38 6 0.000034373 -0.000147367 -0.000080454 39 1 0.000055064 0.000077354 -0.000037151 40 7 0.000279791 -0.001004162 0.000047023 41 1 -0.000110842 -0.000008452 -0.000205025 42 1 0.000085011 0.000471431 -0.000273894 43 1 -0.000218069 0.000544062 0.000459997 44 1 0.000374874 -0.000057575 -0.000087223 45 1 0.000035121 0.000038313 0.000096648 46 6 0.000011883 -0.000138754 0.000074901 47 1 -0.000038160 0.000033785 0.000001574 48 1 0.000056919 0.000084069 -0.000001961 49 6 0.000056416 0.000151766 0.000239278 50 6 -0.000107726 -0.000111176 -0.000200440 51 1 0.000012667 0.000015158 -0.000010855 52 1 -0.000007492 0.000017648 -0.000047362 53 1 -0.000001086 0.000000652 -0.000017975 54 6 0.000034884 -0.000038213 0.000116279 55 1 0.000007823 -0.000030124 -0.000050564 56 6 -0.000147461 -0.000097414 0.000007889 57 1 0.000008091 0.000062462 0.000041401 58 1 -0.000020591 0.000014587 0.000000734 59 17 0.000082071 -0.000030103 -0.000028694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004162 RMS 0.000188187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt298 Step number 1 out of a maximum of 20 Point Number: 298 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14766 NET REACTION COORDINATE UP TO THIS POINT = 41.62474 # OF POINTS ALONG THE PATH = 298 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.136302 0.107056 0.092696 2 6 0 -2.612452 0.215963 -0.601261 3 6 0 -2.126611 -1.136705 -0.452436 4 6 0 -2.741275 -2.174635 -1.278857 5 6 0 -4.188845 -2.331365 -0.672860 6 6 0 -4.896733 -0.993252 -0.651849 7 1 0 -2.875134 0.393360 -1.649772 8 1 0 -2.851622 -1.853796 -2.317536 9 1 0 -2.210859 -3.127061 -1.229040 10 1 0 -4.709125 -3.056468 -1.303332 11 1 0 -4.119119 -2.771188 0.325910 12 1 0 -5.088896 -0.664378 -1.680217 13 6 0 -4.818375 1.453080 -0.155352 14 1 0 -4.788025 1.743719 -1.208477 15 1 0 -5.867996 1.346181 0.134039 16 1 0 -4.394022 2.257093 0.447300 17 6 0 -4.060657 -0.156438 1.594736 18 1 0 -3.471762 0.605620 2.110301 19 1 0 -5.075466 -0.117105 1.999184 20 1 0 -3.649445 -1.135761 1.850763 21 6 0 -1.184346 -1.546253 0.597285 22 1 0 -0.209562 -1.658131 0.093227 23 1 0 -1.055918 -0.819926 1.397171 24 1 0 -1.422183 -2.538853 0.989730 25 6 0 -1.754579 1.359515 -0.066748 26 1 0 -2.349777 2.273270 -0.098831 27 1 0 -1.486253 1.208608 0.982502 28 6 0 -0.478251 1.571664 -0.900282 29 1 0 0.155237 0.680936 -0.846484 30 1 0 -0.762797 1.684221 -1.954776 31 6 0 1.408646 2.748125 0.272568 32 1 0 1.886841 3.699163 0.505734 33 6 0 0.294440 2.797201 -0.473373 34 6 0 -0.260221 4.109900 -0.956563 35 1 0 -1.292752 4.269946 -0.625963 36 1 0 0.332344 4.951668 -0.595168 37 1 0 -0.269992 4.150691 -2.051659 38 6 0 2.126431 1.546615 0.807047 39 1 0 1.543362 0.629396 0.672593 40 7 0 -7.962672 -0.905951 0.975654 41 1 0 -8.609037 -1.005101 0.199339 42 1 0 -8.101713 -1.717617 1.568510 43 1 0 -8.282359 -0.104805 1.510711 44 1 0 -5.876834 -1.093591 -0.161906 45 1 0 2.259212 1.671751 1.888383 46 6 0 3.505907 1.362124 0.143531 47 1 0 3.365397 1.250610 -0.935871 48 1 0 4.085896 2.282964 0.288999 49 6 0 4.296229 0.194289 0.679621 50 6 0 4.757491 0.316273 2.104165 51 1 0 3.916462 0.270815 2.804780 52 1 0 5.468808 -0.456727 2.393406 53 1 0 5.243288 1.285290 2.259019 54 6 0 4.560681 -0.849061 -0.124432 55 1 0 4.213251 -0.804975 -1.155071 56 6 0 5.332682 -2.072292 0.218654 57 1 0 4.803285 -2.976816 -0.084192 58 1 0 5.575851 -2.148726 1.276137 59 17 0 6.907482 -2.123236 -0.675976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3739787 0.0806708 0.0713348 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.5708271490 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000122 0.000036 -0.000071 Rot= 1.000000 -0.000019 0.000006 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96720789 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13702750D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74755532D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022325 -0.000008682 0.000003962 2 6 -0.000033468 -0.000095499 0.000006434 3 6 0.000025076 0.000063814 -0.000029919 4 6 -0.000018334 -0.000018759 0.000003110 5 6 -0.000012632 0.000037300 -0.000020230 6 6 0.000140201 -0.000106163 0.000065135 7 1 0.000003609 0.000003007 0.000011432 8 1 -0.000012313 0.000013500 -0.000015985 9 1 -0.000007571 0.000027363 0.000002530 10 1 0.000003829 0.000008834 -0.000002250 11 1 0.000013344 0.000002344 0.000013671 12 1 -0.000073834 0.000031181 -0.000080848 13 6 0.000095291 0.000044579 0.000063871 14 1 0.000002604 0.000017340 -0.000022187 15 1 -0.000056371 -0.000043037 0.000024670 16 1 -0.000051007 -0.000016964 -0.000024130 17 6 0.000029096 -0.000032082 0.000010165 18 1 -0.000022007 -0.000012903 -0.000000836 19 1 0.000011991 -0.000005933 -0.000005575 20 1 -0.000017375 0.000041497 0.000007106 21 6 0.000047074 0.000057907 -0.000071080 22 1 -0.000069470 0.000017751 0.000031368 23 1 0.000000968 0.000007623 0.000012851 24 1 0.000015141 -0.000046335 -0.000002447 25 6 0.000026607 0.000009870 0.000002378 26 1 0.000004821 -0.000013654 0.000004632 27 1 0.000003631 -0.000001632 -0.000021134 28 6 -0.000021403 -0.000076908 -0.000049651 29 1 -0.000012562 0.000016976 -0.000004480 30 1 0.000009973 0.000006226 0.000028225 31 6 0.000071990 0.000019233 0.000044537 32 1 0.000011723 0.000002456 0.000002275 33 6 -0.000062274 0.000032558 -0.000040393 34 6 0.000075852 -0.000046767 0.000019295 35 1 -0.000113136 -0.000004103 0.000044638 36 1 0.000057802 0.000058567 0.000044540 37 1 0.000025406 0.000005972 -0.000124867 38 6 -0.000014029 0.000029423 -0.000006402 39 1 0.000000891 -0.000006363 0.000000173 40 7 -0.000073567 0.000236431 0.000042609 41 1 0.000043181 0.000020333 0.000075645 42 1 -0.000007823 -0.000088798 0.000026429 43 1 0.000067278 -0.000168579 -0.000118446 44 1 -0.000052740 0.000000043 -0.000003523 45 1 -0.000000869 -0.000003579 -0.000007420 46 6 -0.000012955 0.000035901 -0.000020564 47 1 0.000011623 0.000005583 0.000001169 48 1 0.000007924 -0.000013024 0.000011450 49 6 -0.000023319 -0.000021331 -0.000046553 50 6 0.000005683 0.000027117 0.000042863 51 1 0.000018012 -0.000004952 -0.000008118 52 1 -0.000010362 0.000006986 0.000009404 53 1 0.000001065 -0.000018288 0.000004605 54 6 -0.000004361 -0.000010795 -0.000000441 55 1 -0.000004907 0.000022559 -0.000007234 56 6 0.000020693 0.000026518 0.000005797 57 1 0.000002974 -0.000011492 -0.000000142 58 1 0.000000932 -0.000017942 0.000007738 59 17 -0.000089921 -0.000042233 0.000060149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236431 RMS 0.000044379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt299 Step number 1 out of a maximum of 20 Point Number: 299 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13209 NET REACTION COORDINATE UP TO THIS POINT = 41.75683 # OF POINTS ALONG THE PATH = 299 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.134170 0.105819 0.093850 2 6 0 -2.611411 0.215793 -0.602134 3 6 0 -2.125491 -1.136810 -0.455183 4 6 0 -2.741474 -2.174292 -1.281358 5 6 0 -4.188385 -2.331423 -0.674164 6 6 0 -4.895569 -0.993387 -0.651350 7 1 0 -2.875494 0.394427 -1.649986 8 1 0 -2.853042 -1.852444 -2.319841 9 1 0 -2.211095 -3.126653 -1.232628 10 1 0 -4.709482 -3.055786 -1.304734 11 1 0 -4.117442 -2.771976 0.324406 12 1 0 -5.090948 -0.662981 -1.679556 13 6 0 -4.816352 1.452889 -0.150965 14 1 0 -4.784339 1.747131 -1.203274 15 1 0 -5.866762 1.343765 0.137385 16 1 0 -4.392917 2.255205 0.454332 17 6 0 -4.057260 -0.159764 1.595577 18 1 0 -3.468848 0.602101 2.112095 19 1 0 -5.071893 -0.121581 2.000457 20 1 0 -3.645380 -1.138827 1.850796 21 6 0 -1.181891 -1.547096 0.593115 22 1 0 -0.208916 -1.663368 0.087272 23 1 0 -1.049549 -0.820334 1.391936 24 1 0 -1.422053 -2.538990 0.987114 25 6 0 -1.752914 1.358817 -0.067270 26 1 0 -2.348219 2.272495 -0.096839 27 1 0 -1.483039 1.206373 0.981208 28 6 0 -0.478022 1.572161 -0.902431 29 1 0 0.155768 0.681648 -0.850797 30 1 0 -0.764042 1.686507 -1.956116 31 6 0 1.406950 2.748923 0.274530 32 1 0 1.884237 3.699937 0.509660 33 6 0 0.294134 2.797947 -0.473883 34 6 0 -0.257939 4.110549 -0.959720 35 1 0 -1.301089 4.258962 -0.655583 36 1 0 0.318532 4.953951 -0.575059 37 1 0 -0.238329 4.160592 -2.055211 38 6 0 2.124550 1.547007 0.807589 39 1 0 1.541415 0.629866 0.672300 40 7 0 -7.960886 -0.904096 0.977884 41 1 0 -8.605300 -0.998389 0.199522 42 1 0 -8.102800 -1.719371 1.565681 43 1 0 -8.281023 -0.106169 1.515615 44 1 0 -5.875848 -1.093372 -0.160906 45 1 0 2.257709 1.670528 1.888930 46 6 0 3.504095 1.363313 0.143523 47 1 0 3.363794 1.251739 -0.935885 48 1 0 4.083735 2.284113 0.289353 49 6 0 4.294788 0.195626 0.679645 50 6 0 4.756914 0.318787 2.104274 51 1 0 3.916487 0.270243 2.805380 52 1 0 5.470868 -0.451982 2.393009 53 1 0 5.239691 1.289239 2.259094 54 6 0 4.558778 -0.848149 -0.123790 55 1 0 4.210765 -0.804453 -1.154203 56 6 0 5.330308 -2.071467 0.220482 57 1 0 4.799952 -2.976099 -0.080854 58 1 0 5.573788 -2.146940 1.277982 59 17 0 6.904198 -2.125299 -0.674615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3737537 0.0807266 0.0713765 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.7229943294 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000122 0.000032 -0.000039 Rot= 1.000000 -0.000018 0.000015 0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96720454 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13843200D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74791801D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041101 0.000169656 -0.000007087 2 6 0.000001843 0.000026591 0.000066386 3 6 0.000054716 0.000007374 0.000053260 4 6 -0.000034725 0.000120284 -0.000132730 5 6 0.000079513 -0.000058494 0.000022942 6 6 -0.000497730 0.000268009 -0.000262184 7 1 -0.000027439 0.000003858 -0.000034239 8 1 0.000027737 -0.000065513 0.000114032 9 1 0.000038145 -0.000041600 -0.000027608 10 1 0.000000879 -0.000026932 0.000005273 11 1 -0.000030026 0.000042306 -0.000107057 12 1 0.000256612 -0.000136746 0.000375576 13 6 -0.000250061 -0.000247050 -0.000015244 14 1 -0.000106278 -0.000081285 0.000108232 15 1 0.000369990 0.000109035 -0.000141713 16 1 -0.000023708 0.000006451 0.000085152 17 6 0.000024901 0.000094739 0.000019378 18 1 -0.000021348 -0.000018556 -0.000059279 19 1 -0.000030205 -0.000001615 0.000002674 20 1 0.000031699 -0.000073814 -0.000036762 21 6 -0.000162174 -0.000255491 0.000023855 22 1 0.000104503 0.000028214 -0.000056396 23 1 -0.000030597 -0.000007784 -0.000001810 24 1 0.000070525 0.000184488 -0.000038668 25 6 -0.000038600 -0.000118501 -0.000050510 26 1 -0.000022226 0.000034552 -0.000014555 27 1 0.000027391 -0.000014228 0.000059336 28 6 0.000088598 0.000251490 0.000073866 29 1 0.000043852 -0.000022575 -0.000004117 30 1 -0.000010809 0.000012014 -0.000101365 31 6 -0.000233034 0.000017313 -0.000141021 32 1 -0.000005750 0.000000171 -0.000001629 33 6 0.000194450 -0.000129734 0.000081783 34 6 -0.000227252 0.000251612 -0.000219603 35 1 0.000408068 0.000028818 -0.000121911 36 1 -0.000173022 -0.000219948 -0.000162499 37 1 -0.000078557 0.000001905 0.000430236 38 6 0.000086503 -0.000112691 -0.000023944 39 1 0.000032356 0.000031797 -0.000028652 40 7 0.000129556 -0.000691420 -0.000238008 41 1 -0.000016961 0.000012939 -0.000065493 42 1 0.000073226 0.000198074 -0.000085155 43 1 -0.000161014 0.000483988 0.000404629 44 1 0.000197743 -0.000050165 0.000048240 45 1 0.000019600 0.000029244 0.000069830 46 6 -0.000061514 -0.000135947 0.000070143 47 1 -0.000027778 0.000029865 -0.000002872 48 1 0.000044195 0.000077607 0.000002251 49 6 0.000040081 0.000170172 0.000221734 50 6 -0.000086437 -0.000059223 -0.000126727 51 1 0.000006944 0.000013987 0.000002736 52 1 -0.000006148 -0.000006057 -0.000029162 53 1 0.000005207 0.000009321 -0.000005955 54 6 0.000036698 -0.000096100 0.000046492 55 1 0.000012262 -0.000032156 -0.000042492 56 6 -0.000148292 -0.000077461 -0.000015720 57 1 0.000015712 0.000061050 0.000028727 58 1 -0.000016494 0.000022236 0.000004553 59 17 0.000045775 -0.000018076 -0.000019147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691420 RMS 0.000139283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt300 Step number 1 out of a maximum of 20 Point Number: 300 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14900 NET REACTION COORDINATE UP TO THIS POINT = 41.90583 # OF POINTS ALONG THE PATH = 300 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.133140 0.105183 0.094829 2 6 0 -2.611016 0.216106 -0.602400 3 6 0 -2.124305 -1.136693 -0.458236 4 6 0 -2.740755 -2.172612 -1.285968 5 6 0 -4.187020 -2.331107 -0.677727 6 6 0 -4.895050 -0.993058 -0.651449 7 1 0 -2.876566 0.396134 -1.649822 8 1 0 -2.853094 -1.849118 -2.323588 9 1 0 -2.209957 -3.125037 -1.239844 10 1 0 -4.708579 -3.054366 -1.309228 11 1 0 -4.115355 -2.773694 0.319629 12 1 0 -5.088540 -0.661241 -1.678341 13 6 0 -4.815704 1.451832 -0.147338 14 1 0 -4.786449 1.746809 -1.199233 15 1 0 -5.864901 1.343618 0.142434 16 1 0 -4.390980 2.253391 0.458466 17 6 0 -4.053931 -0.162959 1.595862 18 1 0 -3.463350 0.597080 2.112282 19 1 0 -5.067783 -0.124252 2.002721 20 1 0 -3.642629 -1.143318 1.847751 21 6 0 -1.179151 -1.548760 0.587871 22 1 0 -0.206089 -1.661012 0.080470 23 1 0 -1.047504 -0.823848 1.388574 24 1 0 -1.416707 -2.541728 0.979511 25 6 0 -1.752129 1.358545 -0.067293 26 1 0 -2.347656 2.272258 -0.095787 27 1 0 -1.481286 1.205185 0.981028 28 6 0 -0.477717 1.573178 -0.903249 29 1 0 0.156960 0.683140 -0.851818 30 1 0 -0.764334 1.686876 -1.957043 31 6 0 1.406606 2.750703 0.272636 32 1 0 1.884029 3.701922 0.506693 33 6 0 0.294032 2.799075 -0.475782 34 6 0 -0.259704 4.111214 -0.961705 35 1 0 -1.296480 4.266622 -0.642850 36 1 0 0.325633 4.954013 -0.591246 37 1 0 -0.256950 4.154867 -2.056639 38 6 0 2.123958 1.549254 0.808137 39 1 0 1.539991 0.632385 0.675274 40 7 0 -7.957748 -0.902690 0.983291 41 1 0 -8.605035 -0.992803 0.206515 42 1 0 -8.098761 -1.719291 1.569102 43 1 0 -8.274376 -0.105156 1.526070 44 1 0 -5.874052 -1.094744 -0.160070 45 1 0 2.257900 1.675691 1.889208 46 6 0 3.502614 1.362917 0.143372 47 1 0 3.360719 1.249593 -0.935625 48 1 0 4.083255 2.283783 0.286409 49 6 0 4.292956 0.195824 0.680806 50 6 0 4.754267 0.319681 2.105053 51 1 0 3.913943 0.269501 2.806207 52 1 0 5.469870 -0.449636 2.393528 53 1 0 5.235030 1.291167 2.260027 54 6 0 4.557145 -0.848874 -0.121600 55 1 0 4.209532 -0.806592 -1.152280 56 6 0 5.328459 -2.071885 0.223709 57 1 0 4.797627 -2.976739 -0.075638 58 1 0 5.573055 -2.145577 1.281081 59 17 0 6.902063 -2.126853 -0.673123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3734850 0.0807751 0.0714143 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.8545679648 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000120 0.000042 -0.000003 Rot= 1.000000 -0.000011 -0.000007 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96721235 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13776609D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74761197D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061060 -0.000124425 0.000029455 2 6 -0.000031010 -0.000048885 -0.000060880 3 6 -0.000003083 0.000028365 -0.000066332 4 6 0.000031097 -0.000037537 0.000005366 5 6 -0.000048359 0.000072294 -0.000003677 6 6 0.000346980 -0.000139041 0.000156335 7 1 0.000041464 -0.000017901 0.000051616 8 1 -0.000013019 0.000028090 -0.000032988 9 1 -0.000027290 0.000029772 0.000012105 10 1 0.000000607 -0.000002005 -0.000006351 11 1 0.000010820 -0.000020399 0.000038784 12 1 -0.000156721 0.000083328 -0.000229938 13 6 0.000172664 0.000144033 0.000091923 14 1 0.000018312 0.000032471 -0.000054021 15 1 -0.000168673 -0.000072471 0.000072863 16 1 -0.000063146 -0.000033656 -0.000082779 17 6 -0.000011577 -0.000083110 -0.000040520 18 1 0.000004215 0.000033591 0.000027463 19 1 0.000007262 -0.000015070 0.000016352 20 1 -0.000020934 0.000041765 0.000016607 21 6 0.000085384 0.000110099 -0.000062281 22 1 -0.000093931 0.000025587 0.000051911 23 1 -0.000004786 -0.000017291 -0.000014722 24 1 0.000003039 -0.000070182 -0.000004852 25 6 0.000043604 0.000044641 0.000040094 26 1 0.000023140 -0.000023836 0.000012898 27 1 -0.000006819 0.000017885 -0.000067286 28 6 -0.000030833 -0.000109172 -0.000034289 29 1 -0.000014896 0.000007720 -0.000008245 30 1 0.000002362 0.000004312 0.000031809 31 6 0.000085887 -0.000008623 0.000051554 32 1 0.000002276 -0.000004797 -0.000009774 33 6 -0.000066523 0.000091122 -0.000043080 34 6 0.000139816 -0.000101078 0.000090755 35 1 -0.000184751 0.000003690 0.000081910 36 1 0.000092990 0.000098943 0.000035866 37 1 0.000019721 -0.000008617 -0.000191643 38 6 -0.000030706 0.000101759 0.000002317 39 1 -0.000002522 -0.000020407 0.000007380 40 7 -0.000168270 0.000334383 0.000182068 41 1 0.000074662 0.000029625 0.000171677 42 1 -0.000008389 0.000007972 -0.000056178 43 1 0.000129481 -0.000374414 -0.000274253 44 1 -0.000148906 0.000005561 0.000038551 45 1 -0.000008841 -0.000017370 -0.000038106 46 6 -0.000017854 0.000076811 -0.000024090 47 1 0.000018432 -0.000008548 -0.000026916 48 1 -0.000013982 -0.000035941 0.000018482 49 6 -0.000022594 -0.000071530 -0.000098815 50 6 0.000036114 0.000058877 0.000117893 51 1 0.000013065 -0.000007761 -0.000009180 52 1 -0.000009428 -0.000004644 0.000014890 53 1 0.000008384 -0.000020316 0.000013322 54 6 -0.000039613 -0.000001173 -0.000027079 55 1 -0.000000803 0.000031006 0.000007503 56 6 0.000078574 0.000036645 0.000016200 57 1 0.000022320 -0.000016559 -0.000025572 58 1 0.000007895 -0.000015281 -0.000006707 59 17 -0.000163365 -0.000048306 0.000094604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374414 RMS 0.000083563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt301 Step number 1 out of a maximum of 20 Point Number: 301 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13538 NET REACTION COORDINATE UP TO THIS POINT = 42.04121 # OF POINTS ALONG THE PATH = 301 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.131951 0.103807 0.095406 2 6 0 -2.611005 0.217129 -0.603607 3 6 0 -2.123767 -1.135858 -0.461813 4 6 0 -2.740538 -2.171130 -1.289981 5 6 0 -4.186188 -2.331160 -0.679762 6 6 0 -4.894279 -0.993738 -0.651018 7 1 0 -2.877057 0.398507 -1.650417 8 1 0 -2.854834 -1.845894 -2.327144 9 1 0 -2.209614 -3.123394 -1.245462 10 1 0 -4.707931 -3.053942 -1.311664 11 1 0 -4.112640 -2.775171 0.317104 12 1 0 -5.093227 -0.660394 -1.677810 13 6 0 -4.816182 1.450724 -0.144008 14 1 0 -4.791551 1.745213 -1.196448 15 1 0 -5.864638 1.340822 0.151337 16 1 0 -4.389286 2.253049 0.458645 17 6 0 -4.051332 -0.166326 1.596141 18 1 0 -3.461303 0.593822 2.113595 19 1 0 -5.064805 -0.129298 2.004080 20 1 0 -3.639103 -1.146483 1.847017 21 6 0 -1.177988 -1.548387 0.583710 22 1 0 -0.204295 -1.655348 0.077121 23 1 0 -1.049607 -0.825823 1.386930 24 1 0 -1.412668 -2.543998 0.971340 25 6 0 -1.752233 1.359447 -0.067423 26 1 0 -2.347230 2.273267 -0.096753 27 1 0 -1.482676 1.206261 0.980979 28 6 0 -0.477292 1.572848 -0.902150 29 1 0 0.157460 0.683137 -0.848788 30 1 0 -0.763034 1.684899 -1.956179 31 6 0 1.408198 2.752561 0.270011 32 1 0 1.886759 3.703953 0.500997 33 6 0 0.294377 2.800068 -0.476806 34 6 0 -0.261251 4.111673 -0.960930 35 1 0 -1.288250 4.278470 -0.614109 36 1 0 0.341146 4.953607 -0.614974 37 1 0 -0.288609 4.144532 -2.056727 38 6 0 2.124488 1.551948 0.807465 39 1 0 1.539363 0.635232 0.677832 40 7 0 -7.955826 -0.902180 0.985941 41 1 0 -8.606056 -0.994068 0.212404 42 1 0 -8.096419 -1.716752 1.573919 43 1 0 -8.269803 -0.103856 1.525798 44 1 0 -5.873301 -1.095749 -0.158126 45 1 0 2.259618 1.680649 1.887989 46 6 0 3.502422 1.362721 0.142071 47 1 0 3.360162 1.246972 -0.936758 48 1 0 4.083965 2.283057 0.283254 49 6 0 4.292157 0.195787 0.681289 50 6 0 4.753316 0.321450 2.106056 51 1 0 3.912700 0.270581 2.806759 52 1 0 5.469621 -0.446886 2.395515 53 1 0 5.232812 1.293559 2.260618 54 6 0 4.555946 -0.849621 -0.120096 55 1 0 4.208053 -0.807869 -1.150603 56 6 0 5.327688 -2.072216 0.226371 57 1 0 4.796710 -2.977649 -0.071428 58 1 0 5.573068 -2.144565 1.283627 59 17 0 6.899766 -2.128676 -0.671508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3732885 0.0808064 0.0714350 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1942.9313528554 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.24D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000028 0.000042 0.000037 Rot= 1.000000 -0.000001 -0.000007 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96720659 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13590095D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74843357D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036671 0.000219114 -0.000019890 2 6 0.000012346 -0.000125066 0.000123641 3 6 0.000062058 0.000107678 0.000112566 4 6 -0.000100854 0.000173023 -0.000147328 5 6 0.000126149 -0.000098860 -0.000022045 6 6 -0.000680489 0.000234541 -0.000343431 7 1 -0.000061947 0.000028970 -0.000072427 8 1 0.000017302 -0.000092442 0.000135260 9 1 0.000049804 -0.000022881 -0.000025705 10 1 -0.000007567 -0.000003287 0.000016684 11 1 -0.000018046 0.000067961 -0.000112077 12 1 0.000323347 -0.000182379 0.000493066 13 6 -0.000340298 -0.000283361 -0.000022335 14 1 -0.000063997 -0.000059645 0.000115273 15 1 0.000403943 0.000110504 -0.000176874 16 1 0.000001747 0.000041697 0.000137287 17 6 0.000085986 0.000080263 0.000088611 18 1 -0.000064362 -0.000079024 -0.000086268 19 1 -0.000016623 0.000008943 -0.000035679 20 1 0.000028633 0.000002531 -0.000032662 21 6 -0.000200220 -0.000249504 -0.000047928 22 1 0.000089007 0.000014976 -0.000052926 23 1 0.000007365 0.000035299 0.000046917 24 1 0.000066967 0.000185579 -0.000020987 25 6 -0.000058169 -0.000165079 -0.000084680 26 1 -0.000064863 0.000053133 -0.000023320 27 1 0.000035222 -0.000034837 0.000110134 28 6 0.000098663 0.000232577 0.000045033 29 1 0.000038147 -0.000008442 0.000002909 30 1 -0.000003206 0.000000533 -0.000079268 31 6 -0.000134880 0.000109954 -0.000133025 32 1 -0.000002528 -0.000009922 0.000019145 33 6 0.000128324 -0.000199649 0.000042933 34 6 -0.000295666 0.000245354 -0.000242412 35 1 0.000324754 0.000003824 -0.000192287 36 1 -0.000173745 -0.000206247 -0.000026971 37 1 0.000035468 0.000055969 0.000378020 38 6 0.000103129 -0.000153761 -0.000008496 39 1 0.000034452 0.000039153 -0.000024347 40 7 0.000334331 -0.000561186 -0.000620334 41 1 -0.000069974 -0.000005339 -0.000266973 42 1 0.000030876 -0.000262784 0.000260086 43 1 -0.000264378 0.000829777 0.000657418 44 1 0.000270242 -0.000058005 -0.000011934 45 1 0.000011941 0.000020097 0.000053152 46 6 -0.000012861 -0.000160445 -0.000005150 47 1 -0.000009767 0.000061734 0.000067509 48 1 0.000061510 0.000075509 -0.000010067 49 6 -0.000000709 0.000179852 0.000191160 50 6 -0.000077232 -0.000050478 -0.000162680 51 1 -0.000001266 0.000003109 0.000009438 52 1 -0.000012155 -0.000003609 -0.000025162 53 1 0.000014109 0.000006171 -0.000013817 54 6 0.000074334 -0.000111074 0.000089724 55 1 0.000009263 -0.000029332 -0.000056479 56 6 -0.000175923 -0.000052778 -0.000019361 57 1 0.000004252 0.000057714 0.000036544 58 1 -0.000016553 0.000009773 0.000022120 59 17 0.000081282 -0.000025893 -0.000029309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829777 RMS 0.000172865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt302 Step number 1 out of a maximum of 20 Point Number: 302 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14608 NET REACTION COORDINATE UP TO THIS POINT = 42.18729 # OF POINTS ALONG THE PATH = 302 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.130697 0.103182 0.096455 2 6 0 -2.610315 0.217096 -0.604073 3 6 0 -2.122818 -1.135830 -0.464294 4 6 0 -2.740373 -2.169913 -1.293437 5 6 0 -4.185479 -2.330798 -0.682734 6 6 0 -4.893932 -0.993147 -0.651158 7 1 0 -2.877956 0.399643 -1.650440 8 1 0 -2.854855 -1.843832 -2.330029 9 1 0 -2.209212 -3.122290 -1.250687 10 1 0 -4.707934 -3.052519 -1.315285 11 1 0 -4.111557 -2.776334 0.313215 12 1 0 -5.090556 -0.658479 -1.676804 13 6 0 -4.814882 1.450254 -0.140179 14 1 0 -4.789936 1.747243 -1.191709 15 1 0 -5.862934 1.340704 0.153921 16 1 0 -4.388018 2.250963 0.465105 17 6 0 -4.048099 -0.169376 1.596538 18 1 0 -3.457240 0.589819 2.114116 19 1 0 -5.061158 -0.133027 2.005715 20 1 0 -3.635274 -1.150054 1.844744 21 6 0 -1.175557 -1.550015 0.579087 22 1 0 -0.203119 -1.659579 0.069990 23 1 0 -1.043546 -0.827358 1.381734 24 1 0 -1.411452 -2.544481 0.968030 25 6 0 -1.751044 1.358695 -0.067722 26 1 0 -2.346627 2.272419 -0.094436 27 1 0 -1.479491 1.203865 0.980135 28 6 0 -0.477365 1.574565 -0.904291 29 1 0 0.158187 0.685137 -0.853292 30 1 0 -0.764769 1.687929 -1.957907 31 6 0 1.406638 2.753696 0.270231 32 1 0 1.884163 3.705105 0.503124 33 6 0 0.293665 2.801264 -0.477653 34 6 0 -0.261533 4.112898 -0.963066 35 1 0 -1.295092 4.271575 -0.635082 36 1 0 0.328949 4.955714 -0.600758 37 1 0 -0.268694 4.153034 -2.058175 38 6 0 2.123492 1.552683 0.807141 39 1 0 1.538312 0.636134 0.677093 40 7 0 -7.953220 -0.901317 0.990911 41 1 0 -8.602694 -0.986284 0.215466 42 1 0 -8.094629 -1.720387 1.573333 43 1 0 -8.266573 -0.105639 1.538115 44 1 0 -5.871809 -1.096357 -0.157404 45 1 0 2.258743 1.681164 1.887732 46 6 0 3.501224 1.363243 0.141421 47 1 0 3.358395 1.247221 -0.937176 48 1 0 4.082934 2.283821 0.281622 49 6 0 4.290841 0.196778 0.681356 50 6 0 4.751660 0.323059 2.105778 51 1 0 3.911458 0.269128 2.806848 52 1 0 5.470552 -0.443176 2.394357 53 1 0 5.228172 1.296607 2.260727 54 6 0 4.554542 -0.849616 -0.118966 55 1 0 4.207130 -0.809127 -1.149766 56 6 0 5.325358 -2.072221 0.228906 57 1 0 4.793734 -2.977547 -0.067597 58 1 0 5.570886 -2.143123 1.286227 59 17 0 6.897805 -2.130808 -0.669272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3730179 0.0808525 0.0714680 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.0372498127 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000129 0.000038 -0.000057 Rot= 1.000000 -0.000032 0.000005 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96721745 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13742053D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74812245D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023190 0.000016931 -0.000000386 2 6 -0.000043071 -0.000050165 0.000021867 3 6 0.000048615 0.000022802 -0.000041903 4 6 -0.000017595 -0.000053648 0.000004247 5 6 -0.000011041 0.000031686 -0.000013235 6 6 0.000157010 -0.000114450 0.000100109 7 1 -0.000002132 0.000001590 0.000013295 8 1 -0.000021049 0.000021622 -0.000021008 9 1 -0.000009902 0.000038679 0.000005948 10 1 0.000005841 0.000010745 -0.000001862 11 1 0.000010263 0.000009361 0.000003047 12 1 -0.000088824 0.000031616 -0.000076202 13 6 0.000124532 0.000030810 0.000050368 14 1 -0.000005211 0.000004770 -0.000003289 15 1 -0.000051704 -0.000043305 0.000011631 16 1 -0.000049270 -0.000024663 -0.000017254 17 6 0.000016847 -0.000039703 0.000020633 18 1 -0.000030803 -0.000017613 -0.000009199 19 1 0.000032540 -0.000003824 -0.000014870 20 1 -0.000018783 0.000054150 0.000006014 21 6 0.000051102 0.000049979 -0.000061836 22 1 -0.000079554 0.000023131 0.000033282 23 1 -0.000000715 -0.000001129 0.000001576 24 1 0.000013665 -0.000037410 0.000000425 25 6 0.000018797 0.000038984 0.000012448 26 1 0.000013242 -0.000023083 0.000000575 27 1 0.000003106 -0.000003327 -0.000024179 28 6 -0.000027753 -0.000077573 -0.000052243 29 1 -0.000009872 0.000016791 -0.000004377 30 1 0.000012989 0.000010723 0.000030793 31 6 0.000043120 -0.000000652 0.000025623 32 1 0.000012919 0.000011910 0.000003938 33 6 -0.000040724 0.000046749 -0.000033804 34 6 0.000101194 -0.000059044 0.000031726 35 1 -0.000132494 -0.000003035 0.000046296 36 1 0.000062301 0.000069483 0.000054856 37 1 0.000024315 -0.000000863 -0.000141930 38 6 -0.000021604 0.000031854 -0.000030769 39 1 0.000007592 -0.000002048 -0.000003784 40 7 -0.000118406 0.000214469 0.000226826 41 1 0.000046875 0.000014210 0.000121555 42 1 -0.000000931 0.000078922 -0.000102661 43 1 0.000103129 -0.000311525 -0.000218674 44 1 -0.000040012 0.000005349 -0.000032609 45 1 0.000003754 -0.000000560 0.000007410 46 6 -0.000011877 0.000045601 0.000007935 47 1 0.000005912 -0.000001506 -0.000018030 48 1 0.000003214 -0.000010608 0.000015801 49 6 -0.000010454 -0.000025578 -0.000040689 50 6 -0.000010778 0.000018448 0.000034499 51 1 0.000025431 0.000002210 -0.000013689 52 1 -0.000010834 -0.000002027 0.000007600 53 1 0.000009985 -0.000017772 0.000005949 54 6 -0.000005023 0.000002844 -0.000003171 55 1 -0.000005825 0.000021422 -0.000003471 56 6 0.000029205 0.000027013 0.000003948 57 1 -0.000001596 -0.000017430 0.000002268 58 1 0.000000905 -0.000026616 0.000013723 59 17 -0.000087374 -0.000035696 0.000058912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311525 RMS 0.000055961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt303 Step number 1 out of a maximum of 20 Point Number: 303 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13306 NET REACTION COORDINATE UP TO THIS POINT = 42.32035 # OF POINTS ALONG THE PATH = 303 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.129494 0.102476 0.097481 2 6 0 -2.609507 0.217159 -0.604035 3 6 0 -2.121921 -1.136081 -0.465932 4 6 0 -2.740551 -2.170072 -1.294584 5 6 0 -4.185287 -2.330805 -0.683236 6 6 0 -4.892830 -0.993186 -0.650676 7 1 0 -2.878237 0.400510 -1.649895 8 1 0 -2.855924 -1.843225 -2.331100 9 1 0 -2.209454 -3.122318 -1.252250 10 1 0 -4.708192 -3.052005 -1.316011 11 1 0 -4.111013 -2.776730 0.312586 12 1 0 -5.092721 -0.657338 -1.676391 13 6 0 -4.813004 1.450270 -0.137403 14 1 0 -4.785882 1.749800 -1.188228 15 1 0 -5.862016 1.339695 0.154708 16 1 0 -4.387085 2.249418 0.470475 17 6 0 -4.046455 -0.171434 1.597365 18 1 0 -3.456738 0.588157 2.115748 19 1 0 -5.059478 -0.136645 2.006477 20 1 0 -3.632551 -1.151607 1.845168 21 6 0 -1.173728 -1.550900 0.576469 22 1 0 -0.203168 -1.666046 0.065656 23 1 0 -1.037453 -0.827223 1.377397 24 1 0 -1.412798 -2.544066 0.967834 25 6 0 -1.749621 1.358403 -0.067635 26 1 0 -2.345266 2.271978 -0.091779 27 1 0 -1.475974 1.201938 0.979282 28 6 0 -0.477795 1.575754 -0.906604 29 1 0 0.158003 0.686397 -0.858617 30 1 0 -0.767193 1.691713 -1.959214 31 6 0 1.404673 2.753960 0.272149 32 1 0 1.881215 3.705294 0.507586 33 6 0 0.293256 2.802137 -0.478087 34 6 0 -0.258572 4.113792 -0.966515 35 1 0 -1.305248 4.258148 -0.671608 36 1 0 0.311832 4.958603 -0.575335 37 1 0 -0.229462 4.165283 -2.062006 38 6 0 2.121332 1.552285 0.807244 39 1 0 1.536630 0.635777 0.674790 40 7 0 -7.952064 -0.900761 0.992312 41 1 0 -8.599715 -0.983248 0.215800 42 1 0 -8.097231 -1.720319 1.571227 43 1 0 -8.266288 -0.107475 1.538575 44 1 0 -5.871151 -1.095979 -0.156928 45 1 0 2.255970 1.678462 1.888186 46 6 0 3.499754 1.364296 0.142238 47 1 0 3.357775 1.248654 -0.936701 48 1 0 4.080629 2.285012 0.283966 49 6 0 4.289908 0.197604 0.681589 50 6 0 4.751491 0.323873 2.105942 51 1 0 3.912136 0.267672 2.807674 52 1 0 5.472434 -0.440806 2.393478 53 1 0 5.225997 1.298321 2.261122 54 6 0 4.553376 -0.848729 -0.118747 55 1 0 4.205624 -0.808123 -1.149361 56 6 0 5.323742 -2.071674 0.229613 57 1 0 4.791344 -2.976919 -0.066154 58 1 0 5.569260 -2.142503 1.286944 59 17 0 6.895811 -2.131952 -0.668568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3728220 0.0808886 0.0714945 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.1032647265 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000074 0.000008 -0.000058 Rot= 1.000000 -0.000024 0.000016 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96720771 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13889119D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74835297D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102998 0.000082474 -0.000005118 2 6 0.000016226 -0.000188865 0.000005624 3 6 0.000019392 0.000152306 0.000117084 4 6 -0.000040001 0.000213894 -0.000125900 5 6 0.000074384 -0.000075127 -0.000061586 6 6 -0.000655691 0.000277893 -0.000349497 7 1 -0.000014835 0.000013228 -0.000036074 8 1 0.000025040 -0.000084593 0.000108363 9 1 0.000037508 -0.000050854 -0.000036019 10 1 -0.000009245 0.000007364 0.000026393 11 1 0.000003584 0.000019588 -0.000045155 12 1 0.000302560 -0.000171379 0.000442591 13 6 -0.000219628 -0.000115109 0.000055046 14 1 -0.000057552 -0.000027358 0.000038689 15 1 0.000245024 0.000053041 -0.000076509 16 1 -0.000045152 -0.000003422 0.000020113 17 6 0.000061696 0.000065751 0.000011330 18 1 -0.000014224 -0.000032675 -0.000047978 19 1 -0.000052265 0.000004825 0.000000218 20 1 0.000026742 -0.000030406 -0.000019303 21 6 -0.000143266 -0.000191467 -0.000025960 22 1 0.000081995 0.000031961 -0.000030498 23 1 -0.000017441 -0.000007354 0.000009114 24 1 0.000064886 0.000151518 -0.000033585 25 6 0.000021535 -0.000161101 -0.000096449 26 1 -0.000053728 0.000054269 0.000014469 27 1 0.000028164 0.000004063 0.000052942 28 6 0.000089835 0.000154842 0.000057902 29 1 0.000013433 -0.000016586 -0.000018041 30 1 -0.000023205 -0.000011231 -0.000070457 31 6 -0.000059360 0.000055683 -0.000029792 32 1 0.000008734 -0.000021696 -0.000006531 33 6 0.000063515 -0.000129756 0.000025261 34 6 -0.000323204 0.000378653 -0.000279593 35 1 0.000599706 0.000018025 -0.000151490 36 1 -0.000248704 -0.000320711 -0.000248795 37 1 -0.000088008 0.000021554 0.000604187 38 6 0.000076054 -0.000107410 0.000064624 39 1 -0.000007451 0.000004412 0.000003914 40 7 0.000498810 -0.000466390 -0.001014722 41 1 -0.000166141 -0.000020874 -0.000430189 42 1 0.000019049 -0.000672448 0.000556183 43 1 -0.000324870 0.001161844 0.000903663 44 1 0.000206514 -0.000058408 0.000037659 45 1 -0.000002012 -0.000005097 0.000012623 46 6 -0.000020790 -0.000144151 -0.000075253 47 1 0.000011960 0.000077712 0.000094926 48 1 0.000052600 0.000040282 -0.000026605 49 6 -0.000062728 0.000142578 0.000112971 50 6 0.000013791 0.000035990 -0.000060075 51 1 -0.000041466 -0.000004545 0.000020496 52 1 -0.000012506 -0.000027185 -0.000002538 53 1 0.000016099 0.000002854 0.000006069 54 6 0.000027195 -0.000083770 0.000050519 55 1 0.000001743 -0.000018454 -0.000050376 56 6 -0.000096322 -0.000015047 -0.000028195 57 1 0.000020696 0.000044423 -0.000004744 58 1 -0.000006026 0.000020552 0.000018815 59 17 -0.000025650 -0.000028114 0.000015238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161844 RMS 0.000209340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt304 Step number 1 out of a maximum of 20 Point Number: 304 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14834 NET REACTION COORDINATE UP TO THIS POINT = 42.46869 # OF POINTS ALONG THE PATH = 304 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.127883 0.101536 0.098273 2 6 0 -2.608955 0.216946 -0.604964 3 6 0 -2.120841 -1.135998 -0.468779 4 6 0 -2.740026 -2.168618 -1.298718 5 6 0 -4.184003 -2.330793 -0.686110 6 6 0 -4.892407 -0.993226 -0.650551 7 1 0 -2.879020 0.401580 -1.650401 8 1 0 -2.856248 -1.840523 -2.334537 9 1 0 -2.208619 -3.120956 -1.258739 10 1 0 -4.707665 -3.051079 -1.319190 11 1 0 -4.108294 -2.778252 0.308870 12 1 0 -5.090386 -0.656301 -1.675069 13 6 0 -4.812280 1.449213 -0.133702 14 1 0 -4.787204 1.750301 -1.184072 15 1 0 -5.860412 1.338008 0.159787 16 1 0 -4.385797 2.247673 0.474797 17 6 0 -4.042543 -0.174483 1.597583 18 1 0 -3.450252 0.582994 2.115862 19 1 0 -5.054871 -0.138204 2.008450 20 1 0 -3.630020 -1.155932 1.842864 21 6 0 -1.171272 -1.552025 0.571730 22 1 0 -0.200555 -1.663205 0.059883 23 1 0 -1.035855 -0.830142 1.374530 24 1 0 -1.407658 -2.546434 0.960747 25 6 0 -1.748774 1.357693 -0.068223 26 1 0 -2.344669 2.271328 -0.091551 27 1 0 -1.474876 1.200690 0.978727 28 6 0 -0.476955 1.575672 -0.907049 29 1 0 0.159457 0.686761 -0.858532 30 1 0 -0.766347 1.690539 -1.959877 31 6 0 1.404576 2.755433 0.271183 32 1 0 1.881309 3.706918 0.505461 33 6 0 0.293314 2.802626 -0.479385 34 6 0 -0.260259 4.113919 -0.967534 35 1 0 -1.299754 4.266001 -0.655904 36 1 0 0.320270 4.957770 -0.591870 37 1 0 -0.249690 4.159005 -2.062427 38 6 0 2.121017 1.554265 0.808285 39 1 0 1.535346 0.637959 0.678674 40 7 0 -7.949311 -0.898172 0.996174 41 1 0 -8.598694 -0.975058 0.219537 42 1 0 -8.092848 -1.722213 1.571802 43 1 0 -8.260883 -0.106201 1.550166 44 1 0 -5.869583 -1.097225 -0.156012 45 1 0 2.256953 1.682847 1.888761 46 6 0 3.498354 1.364226 0.141726 47 1 0 3.354860 1.247560 -0.936623 48 1 0 4.080316 2.284763 0.280929 49 6 0 4.288002 0.198159 0.682177 50 6 0 4.749101 0.325601 2.106437 51 1 0 3.909504 0.268177 2.807956 52 1 0 5.471009 -0.438023 2.394350 53 1 0 5.222035 1.300794 2.261566 54 6 0 4.551447 -0.848972 -0.117195 55 1 0 4.203759 -0.809488 -1.147955 56 6 0 5.321595 -2.071552 0.232198 57 1 0 4.788848 -2.977004 -0.062048 58 1 0 5.567865 -2.140806 1.289474 59 17 0 6.893217 -2.133340 -0.667092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3726526 0.0809425 0.0715375 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.3020924042 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000130 0.000040 0.000015 Rot= 1.000000 -0.000019 -0.000005 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96722038 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13832310D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74821478D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005671 -0.000062476 0.000025455 2 6 -0.000027532 0.000043035 -0.000026215 3 6 0.000009000 -0.000020324 -0.000073072 4 6 0.000016114 -0.000029580 -0.000024095 5 6 -0.000006392 0.000055834 0.000053997 6 6 0.000265679 -0.000051528 0.000107463 7 1 0.000031243 -0.000021118 0.000041492 8 1 -0.000003264 0.000012522 0.000006376 9 1 -0.000011415 0.000019452 0.000001335 10 1 0.000000178 -0.000027369 -0.000019540 11 1 -0.000011839 0.000000655 -0.000016068 12 1 -0.000097077 0.000058154 -0.000159845 13 6 0.000036944 0.000029614 0.000046474 14 1 -0.000016095 -0.000010267 -0.000000578 15 1 -0.000009889 -0.000014984 0.000004993 16 1 -0.000041812 -0.000010826 -0.000023684 17 6 -0.000030768 -0.000041829 -0.000030717 18 1 -0.000002008 0.000034955 -0.000000010 19 1 0.000008237 -0.000017721 0.000019136 20 1 -0.000002541 -0.000000096 0.000007716 21 6 0.000024881 0.000009221 -0.000013798 22 1 -0.000035635 0.000028977 0.000012878 23 1 -0.000018403 -0.000016515 -0.000021169 24 1 0.000013596 -0.000009105 -0.000010977 25 6 -0.000003682 0.000012406 0.000045784 26 1 0.000023813 -0.000018923 -0.000005558 27 1 -0.000000404 0.000008488 -0.000044468 28 6 -0.000004440 0.000017838 -0.000007785 29 1 0.000010724 -0.000007062 -0.000005652 30 1 0.000003149 0.000009451 -0.000008148 31 6 -0.000039323 -0.000013179 -0.000022619 32 1 -0.000002411 0.000002406 -0.000007217 33 6 0.000031231 0.000035011 -0.000001738 34 6 0.000125374 -0.000084547 0.000063006 35 1 -0.000165209 0.000017247 0.000065573 36 1 0.000080697 0.000090182 0.000030828 37 1 -0.000004157 -0.000021958 -0.000154805 38 6 -0.000002837 0.000054547 -0.000035596 39 1 0.000013181 -0.000004098 -0.000010162 40 7 -0.000282848 0.000039328 0.000385097 41 1 0.000133660 0.000032322 0.000293461 42 1 0.000030492 0.000409787 -0.000318956 43 1 0.000143775 -0.000486048 -0.000336581 44 1 -0.000105078 -0.000003367 0.000060003 45 1 0.000001821 0.000002272 0.000005523 46 6 -0.000043348 0.000047014 0.000059700 47 1 -0.000007331 -0.000017579 -0.000075911 48 1 -0.000001023 0.000008170 0.000023436 49 6 0.000030534 -0.000015477 0.000004797 50 6 -0.000030153 -0.000002804 0.000044960 51 1 0.000019199 0.000005962 -0.000010983 52 1 -0.000001164 -0.000019823 0.000003206 53 1 0.000024108 0.000009162 0.000009598 54 6 -0.000026201 -0.000021797 -0.000017093 55 1 0.000006634 0.000012930 0.000001051 56 6 0.000019171 -0.000015270 0.000010466 57 1 0.000011274 -0.000000143 -0.000006801 58 1 -0.000000330 -0.000011321 0.000005310 59 17 -0.000085768 -0.000029810 0.000050726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486048 RMS 0.000085893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt305 Step number 1 out of a maximum of 20 Point Number: 305 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13079 NET REACTION COORDINATE UP TO THIS POINT = 42.59948 # OF POINTS ALONG THE PATH = 305 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.127697 0.100912 0.098637 2 6 0 -2.609234 0.217862 -0.605159 3 6 0 -2.120469 -1.135458 -0.470872 4 6 0 -2.739545 -2.167516 -1.301303 5 6 0 -4.183139 -2.330699 -0.687633 6 6 0 -4.891510 -0.993579 -0.650506 7 1 0 -2.879456 0.403281 -1.650272 8 1 0 -2.857134 -1.837723 -2.336537 9 1 0 -2.207730 -3.119581 -1.262901 10 1 0 -4.706296 -3.050715 -1.321790 11 1 0 -4.107197 -2.779359 0.306573 12 1 0 -5.093643 -0.655601 -1.675087 13 6 0 -4.812967 1.448246 -0.132224 14 1 0 -4.792183 1.747398 -1.183252 15 1 0 -5.859936 1.337667 0.165377 16 1 0 -4.384271 2.247793 0.473548 17 6 0 -4.041598 -0.176503 1.597700 18 1 0 -3.449232 0.580930 2.116203 19 1 0 -5.053419 -0.141169 2.009658 20 1 0 -3.628655 -1.158142 1.841842 21 6 0 -1.170641 -1.551790 0.569406 22 1 0 -0.198661 -1.655945 0.058341 23 1 0 -1.039778 -0.832230 1.375007 24 1 0 -1.403242 -2.548931 0.953960 25 6 0 -1.749088 1.358530 -0.068146 26 1 0 -2.344389 2.272342 -0.093246 27 1 0 -1.476035 1.201955 0.978976 28 6 0 -0.476537 1.575799 -0.906217 29 1 0 0.160269 0.687181 -0.855480 30 1 0 -0.764743 1.688714 -1.959554 31 6 0 1.405738 2.757031 0.268535 32 1 0 1.883490 3.708750 0.499885 33 6 0 0.293774 2.803488 -0.480700 34 6 0 -0.261820 4.114260 -0.967238 35 1 0 -1.289839 4.280698 -0.622209 36 1 0 0.339413 4.957219 -0.621406 37 1 0 -0.287932 4.145105 -2.063334 38 6 0 2.121346 1.556679 0.808182 39 1 0 1.534863 0.640554 0.681350 40 7 0 -7.948208 -0.898452 0.998267 41 1 0 -8.601850 -0.980545 0.227600 42 1 0 -8.091550 -1.715276 1.579220 43 1 0 -8.256089 -0.103850 1.544839 44 1 0 -5.868813 -1.098371 -0.154736 45 1 0 2.257894 1.688468 1.888341 46 6 0 3.498108 1.363717 0.141667 47 1 0 3.353733 1.244463 -0.936806 48 1 0 4.080905 2.284043 0.278926 49 6 0 4.287506 0.197460 0.683122 50 6 0 4.748192 0.325180 2.107417 51 1 0 3.908667 0.268665 2.808853 52 1 0 5.469846 -0.438447 2.395803 53 1 0 5.221510 1.300352 2.262049 54 6 0 4.550844 -0.850068 -0.115836 55 1 0 4.203408 -0.810929 -1.146608 56 6 0 5.321369 -2.072424 0.233883 57 1 0 4.788747 -2.978256 -0.059330 58 1 0 5.568412 -2.141011 1.291027 59 17 0 6.892351 -2.133885 -0.666514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3725071 0.0809550 0.0715459 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.3208085737 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000008 0.000026 0.000026 Rot= 1.000000 0.000010 -0.000010 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96720347 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13586396D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74879334D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109363 0.000011870 -0.000011579 2 6 0.000033784 -0.000204860 -0.000021925 3 6 0.000011629 0.000153185 0.000133411 4 6 0.000014985 0.000176308 -0.000123521 5 6 0.000021901 -0.000091920 -0.000267547 6 6 -0.000804377 0.000140083 -0.000295270 7 1 -0.000028268 0.000010672 -0.000037714 8 1 0.000001150 -0.000078047 0.000053487 9 1 0.000013316 -0.000023394 -0.000002589 10 1 -0.000005677 0.000082993 0.000086862 11 1 0.000047934 -0.000027839 0.000093550 12 1 0.000277115 -0.000172737 0.000466238 13 6 0.000048390 0.000107798 0.000088084 14 1 0.000030121 0.000040199 0.000024067 15 1 -0.000050608 -0.000050085 0.000011438 16 1 -0.000068185 -0.000094032 -0.000089387 17 6 0.000112510 -0.000009013 0.000006841 18 1 -0.000030387 -0.000039008 -0.000009474 19 1 -0.000057197 0.000012608 -0.000014959 20 1 0.000015149 0.000059459 -0.000006983 21 6 -0.000039790 -0.000101744 -0.000126527 22 1 -0.000049893 0.000018427 0.000052841 23 1 0.000026045 0.000000084 0.000021124 24 1 0.000056308 0.000101520 -0.000009952 25 6 0.000085056 -0.000023727 -0.000121322 26 1 -0.000066965 0.000026872 0.000055630 27 1 0.000008375 0.000029788 0.000035081 28 6 0.000039443 -0.000109548 0.000085768 29 1 -0.000035354 0.000051163 -0.000023067 30 1 -0.000031646 -0.000005488 0.000001251 31 6 0.000162683 0.000059533 -0.000010208 32 1 0.000007379 -0.000024932 0.000013406 33 6 -0.000067760 -0.000040660 -0.000043600 34 6 -0.000465260 0.000267281 -0.000272646 35 1 0.000512147 -0.000031060 -0.000239234 36 1 -0.000211172 -0.000265734 -0.000078965 37 1 0.000076379 0.000111447 0.000522092 38 6 0.000070568 0.000013034 0.000122497 39 1 -0.000012835 -0.000016256 0.000021068 40 7 0.001026097 -0.000034453 -0.001500159 41 1 -0.000449509 -0.000061441 -0.000948309 42 1 -0.000071445 -0.001636806 0.001218450 43 1 -0.000469515 0.001729259 0.001261830 44 1 0.000273027 -0.000023044 -0.000079767 45 1 -0.000015748 -0.000057823 -0.000062277 46 6 0.000048361 -0.000157982 -0.000271071 47 1 0.000059780 0.000115789 0.000236624 48 1 0.000025792 -0.000026185 -0.000029854 49 6 -0.000144768 0.000049395 -0.000032131 50 6 0.000087672 0.000140912 -0.000007332 51 1 -0.000072370 -0.000017278 0.000029631 52 1 0.000006419 -0.000045473 0.000011420 53 1 0.000016673 -0.000026643 0.000019662 54 6 0.000004553 -0.000016089 0.000068444 55 1 -0.000015156 0.000013887 -0.000047789 56 6 0.000015968 0.000046858 0.000019336 57 1 0.000000676 -0.000003464 -0.000034237 58 1 -0.000000322 -0.000000316 0.000004050 59 17 -0.000082539 -0.000053343 0.000055215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729259 RMS 0.000304490 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt306 Step number 1 out of a maximum of 20 Point Number: 306 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14700 NET REACTION COORDINATE UP TO THIS POINT = 42.74648 # OF POINTS ALONG THE PATH = 306 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.127020 0.099553 0.098841 2 6 0 -2.609457 0.217958 -0.606413 3 6 0 -2.120172 -1.135058 -0.473934 4 6 0 -2.739499 -2.166076 -1.305613 5 6 0 -4.182412 -2.331244 -0.690210 6 6 0 -4.892395 -0.994521 -0.650332 7 1 0 -2.880594 0.404562 -1.651159 8 1 0 -2.858049 -1.835715 -2.340430 9 1 0 -2.207514 -3.118247 -1.268873 10 1 0 -4.706643 -3.050705 -1.323587 11 1 0 -4.103580 -2.781078 0.303778 12 1 0 -5.092363 -0.655867 -1.673770 13 6 0 -4.813951 1.446737 -0.129466 14 1 0 -4.796728 1.746506 -1.180416 15 1 0 -5.860155 1.334245 0.172110 16 1 0 -4.383856 2.246344 0.474337 17 6 0 -4.038824 -0.179321 1.597458 18 1 0 -3.446803 0.577914 2.116656 19 1 0 -5.050577 -0.145801 2.010316 20 1 0 -3.624406 -1.160802 1.839784 21 6 0 -1.169005 -1.552544 0.564579 22 1 0 -0.197100 -1.653918 0.053107 23 1 0 -1.038551 -0.834605 1.371778 24 1 0 -1.399570 -2.550758 0.947309 25 6 0 -1.749745 1.358502 -0.068047 26 1 0 -2.345453 2.272193 -0.092594 27 1 0 -1.478038 1.201947 0.979466 28 6 0 -0.476654 1.575409 -0.904549 29 1 0 0.160206 0.687138 -0.852892 30 1 0 -0.764566 1.687153 -1.958114 31 6 0 1.407064 2.758202 0.266646 32 1 0 1.885372 3.709996 0.496248 33 6 0 0.293329 2.803920 -0.480470 34 6 0 -0.264806 4.114537 -0.965238 35 1 0 -1.286608 4.286632 -0.605985 36 1 0 0.344712 4.956395 -0.631136 37 1 0 -0.305961 4.142181 -2.060645 38 6 0 2.122960 1.558362 0.807186 39 1 0 1.535600 0.642270 0.683065 40 7 0 -7.946454 -0.894403 1.001680 41 1 0 -8.601083 -0.969482 0.228406 42 1 0 -8.087868 -1.719549 1.578479 43 1 0 -8.252292 -0.100908 1.558749 44 1 0 -5.868348 -1.099822 -0.153856 45 1 0 2.260944 1.691269 1.886741 46 6 0 3.498770 1.363736 0.139126 47 1 0 3.353947 1.244310 -0.938490 48 1 0 4.082620 2.283548 0.274705 49 6 0 4.287036 0.198174 0.682368 50 6 0 4.746999 0.327810 2.107068 51 1 0 3.906517 0.269963 2.807663 52 1 0 5.469254 -0.435019 2.396487 53 1 0 5.218696 1.303619 2.261935 54 6 0 4.550122 -0.850391 -0.115218 55 1 0 4.202745 -0.812229 -1.146151 56 6 0 5.320378 -2.072393 0.236122 57 1 0 4.787754 -2.978452 -0.056510 58 1 0 5.567087 -2.139508 1.293380 59 17 0 6.891342 -2.135763 -0.663629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3724279 0.0809748 0.0715576 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.3526565770 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.23D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000055 0.000043 0.000006 Rot= 1.000000 -0.000029 -0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96720497 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13538947D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74843245D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116857 0.000050454 0.000019378 2 6 -0.000071145 0.000000886 0.000083058 3 6 0.000060198 -0.000010251 -0.000093903 4 6 -0.000121199 -0.000074383 0.000001489 5 6 0.000079509 0.000042701 0.000255254 6 6 0.000544351 -0.000070650 0.000139117 7 1 -0.000002647 0.000012998 0.000010139 8 1 -0.000019272 0.000032938 0.000014670 9 1 0.000007412 0.000055475 0.000010997 10 1 0.000004300 -0.000082123 -0.000072985 11 1 -0.000061542 0.000097702 -0.000176364 12 1 -0.000156012 0.000073206 -0.000212268 13 6 -0.000253908 -0.000233319 -0.000008903 14 1 -0.000023659 -0.000034023 0.000019019 15 1 0.000277989 0.000077697 -0.000133022 16 1 0.000014024 0.000110266 0.000173007 17 6 -0.000038315 -0.000071541 0.000078935 18 1 -0.000054760 -0.000019344 -0.000044057 19 1 0.000087366 0.000006691 -0.000036218 20 1 -0.000010210 0.000054265 0.000012708 21 6 -0.000068025 -0.000019431 0.000038419 22 1 -0.000005603 0.000013420 -0.000035242 23 1 0.000009410 0.000007688 -0.000005361 24 1 0.000010508 0.000052222 -0.000016740 25 6 -0.000099303 -0.000037255 0.000074450 26 1 0.000009580 -0.000007572 -0.000070882 27 1 0.000026811 -0.000061955 0.000022941 28 6 0.000011877 0.000127180 -0.000073212 29 1 0.000041058 -0.000028565 0.000017501 30 1 0.000035352 0.000017277 -0.000023961 31 6 -0.000121030 0.000024303 -0.000089862 32 1 0.000000390 0.000022478 0.000011674 33 6 0.000071288 -0.000065194 0.000002515 34 6 -0.000024195 0.000309446 -0.000081846 35 1 0.000269821 -0.000048809 -0.000193256 36 1 -0.000277800 -0.000273756 -0.000043709 37 1 0.000073785 0.000025152 0.000346220 38 6 -0.000033213 -0.000010172 -0.000159150 39 1 0.000052319 0.000036861 -0.000042340 40 7 -0.000830026 -0.000124421 0.001059517 41 1 0.000469287 0.000092333 0.000807946 42 1 0.000076177 0.001348080 -0.000937345 43 1 0.000317598 -0.001324559 -0.000889443 44 1 -0.000159863 -0.000039864 0.000034738 45 1 0.000017000 0.000046124 0.000086835 46 6 -0.000022447 0.000086067 0.000252094 47 1 -0.000052334 -0.000073184 -0.000222218 48 1 0.000018037 0.000060111 0.000046554 49 6 0.000093874 -0.000006567 0.000056937 50 6 -0.000126541 -0.000110807 -0.000030449 51 1 0.000083825 0.000017929 -0.000037393 52 1 -0.000018199 0.000020135 -0.000016653 53 1 0.000025914 0.000010286 -0.000015943 54 6 0.000039390 -0.000038608 0.000009510 55 1 0.000017541 -0.000003645 0.000014543 56 6 -0.000070347 -0.000017146 -0.000021545 57 1 -0.000016471 0.000009332 0.000041473 58 1 -0.000010991 -0.000037207 0.000042037 59 17 0.000019923 -0.000017352 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348080 RMS 0.000235425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt307 Step number 1 out of a maximum of 20 Point Number: 307 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12482 NET REACTION COORDINATE UP TO THIS POINT = 42.87130 # OF POINTS ALONG THE PATH = 307 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.126149 0.098508 0.100309 2 6 0 -2.609829 0.218419 -0.606891 3 6 0 -2.119441 -1.134772 -0.477893 4 6 0 -2.739790 -2.164485 -1.310198 5 6 0 -4.181516 -2.330983 -0.693043 6 6 0 -4.891244 -0.994442 -0.649980 7 1 0 -2.882611 0.406884 -1.650883 8 1 0 -2.860249 -1.831596 -2.344103 9 1 0 -2.207019 -3.116392 -1.276692 10 1 0 -4.705724 -3.049534 -1.327980 11 1 0 -4.102316 -2.782806 0.299408 12 1 0 -5.094603 -0.654170 -1.672882 13 6 0 -4.813758 1.445487 -0.124637 14 1 0 -4.797712 1.746600 -1.175201 15 1 0 -5.858827 1.333352 0.177587 16 1 0 -4.382923 2.244499 0.480844 17 6 0 -4.035195 -0.183677 1.598151 18 1 0 -3.444400 0.574267 2.117532 19 1 0 -5.046170 -0.154199 2.012813 20 1 0 -3.617336 -1.164677 1.837495 21 6 0 -1.166139 -1.553983 0.558057 22 1 0 -0.195411 -1.654895 0.043261 23 1 0 -1.033471 -0.837011 1.365550 24 1 0 -1.396205 -2.552524 0.939926 25 6 0 -1.749532 1.357999 -0.068067 26 1 0 -2.345350 2.271685 -0.091008 27 1 0 -1.476215 1.199451 0.978721 28 6 0 -0.477290 1.576825 -0.906121 29 1 0 0.160361 0.688865 -0.855765 30 1 0 -0.766172 1.689239 -1.959392 31 6 0 1.406093 2.759449 0.265127 32 1 0 1.883974 3.711437 0.495241 33 6 0 0.292321 2.805176 -0.481588 34 6 0 -0.266034 4.115723 -0.966026 35 1 0 -1.290926 4.283522 -0.615894 36 1 0 0.336955 4.957775 -0.623611 37 1 0 -0.298049 4.147353 -2.060668 38 6 0 2.122372 1.559604 0.805433 39 1 0 1.534983 0.643683 0.681336 40 7 0 -7.944243 -0.892379 1.007296 41 1 0 -8.598684 -0.965557 0.236035 42 1 0 -8.088898 -1.714083 1.582648 43 1 0 -8.247374 -0.099898 1.562141 44 1 0 -5.866877 -1.101060 -0.151997 45 1 0 2.260538 1.693510 1.885182 46 6 0 3.498275 1.364095 0.137903 47 1 0 3.352847 1.242206 -0.940052 48 1 0 4.082353 2.284249 0.271807 49 6 0 4.286503 0.198798 0.682761 50 6 0 4.745559 0.329653 2.107309 51 1 0 3.905592 0.269515 2.807955 52 1 0 5.470458 -0.430578 2.396675 53 1 0 5.214112 1.307168 2.261896 54 6 0 4.549397 -0.851061 -0.113354 55 1 0 4.202644 -0.814248 -1.144501 56 6 0 5.318934 -2.072870 0.239846 57 1 0 4.785510 -2.979172 -0.050368 58 1 0 5.566133 -2.138200 1.297182 59 17 0 6.889767 -2.137557 -0.661205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721910 0.0810083 0.0715814 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.4626934827 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000081 0.000060 -0.000070 Rot= 1.000000 -0.000033 -0.000007 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96721560 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13540800D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74820281D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084649 -0.000113681 -0.000000690 2 6 0.000003466 -0.000111557 0.000016182 3 6 0.000038699 0.000027972 0.000019177 4 6 0.000053219 0.000005502 -0.000146625 5 6 -0.000039028 -0.000028923 -0.000249791 6 6 -0.000325251 -0.000094522 -0.000045007 7 1 0.000005599 -0.000003809 0.000004442 8 1 -0.000026164 -0.000038651 0.000062598 9 1 -0.000040729 0.000069053 0.000033024 10 1 -0.000007666 0.000081698 0.000072832 11 1 0.000040008 -0.000026369 0.000141219 12 1 0.000060243 -0.000018306 0.000139833 13 6 0.000413796 0.000324065 0.000136186 14 1 0.000005503 0.000058071 0.000035236 15 1 -0.000298222 -0.000089127 0.000050922 16 1 -0.000143765 -0.000228081 -0.000192289 17 6 0.000082505 -0.000189370 0.000018639 18 1 -0.000028548 -0.000020263 0.000040179 19 1 -0.000011028 0.000043146 -0.000018342 20 1 -0.000065927 0.000194101 -0.000002904 21 6 0.000137663 0.000066543 -0.000285672 22 1 -0.000224845 0.000009541 0.000146854 23 1 0.000040274 0.000043801 0.000079767 24 1 0.000020772 -0.000010406 0.000001464 25 6 0.000091100 0.000087600 -0.000063522 26 1 0.000019835 -0.000017557 0.000027076 27 1 0.000010591 0.000020619 0.000027443 28 6 -0.000054564 -0.000117115 -0.000012095 29 1 -0.000019223 0.000030975 -0.000010358 30 1 0.000003291 0.000017095 0.000014995 31 6 0.000141371 0.000067126 0.000030602 32 1 -0.000013873 -0.000036232 0.000006830 33 6 -0.000108067 -0.000029736 -0.000048965 34 6 0.000012431 -0.000067360 0.000140900 35 1 -0.000161128 -0.000066810 0.000043587 36 1 0.000115663 0.000170144 0.000098855 37 1 0.000104332 0.000017439 -0.000299565 38 6 0.000036478 0.000146685 0.000090049 39 1 0.000010910 -0.000031491 0.000022050 40 7 0.000729555 0.000263293 -0.000530621 41 1 -0.000383454 -0.000017496 -0.000573028 42 1 -0.000084349 -0.000953695 0.000649321 43 1 -0.000224389 0.000699684 0.000490740 44 1 0.000114327 -0.000029214 -0.000085975 45 1 -0.000044360 -0.000064724 -0.000098372 46 6 0.000005640 -0.000039998 -0.000212772 47 1 0.000064314 0.000049709 0.000188459 48 1 -0.000052080 -0.000070029 0.000011498 49 6 -0.000110774 -0.000023932 -0.000141974 50 6 0.000099823 0.000134294 -0.000001618 51 1 -0.000050009 -0.000020844 0.000040881 52 1 0.000001531 -0.000028967 0.000010210 53 1 0.000016701 -0.000068358 0.000010737 54 6 -0.000025740 0.000084826 0.000047875 55 1 -0.000007343 0.000017784 -0.000008625 56 6 0.000102487 0.000067097 0.000016596 57 1 0.000034065 -0.000029764 -0.000055697 58 1 0.000033004 -0.000019756 -0.000014174 59 17 -0.000183319 -0.000091718 0.000131425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953695 RMS 0.000171410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt308 Step number 1 out of a maximum of 20 Point Number: 308 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13328 NET REACTION COORDINATE UP TO THIS POINT = 43.00458 # OF POINTS ALONG THE PATH = 308 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.125644 0.097826 0.100776 2 6 0 -2.609213 0.218501 -0.606834 3 6 0 -2.119384 -1.134602 -0.478248 4 6 0 -2.740092 -2.164241 -1.310668 5 6 0 -4.181914 -2.331240 -0.693438 6 6 0 -4.892097 -0.994794 -0.649636 7 1 0 -2.882816 0.407329 -1.650561 8 1 0 -2.860789 -1.831323 -2.344502 9 1 0 -2.207500 -3.116076 -1.277439 10 1 0 -4.707094 -3.049193 -1.327599 11 1 0 -4.101410 -2.783082 0.299723 12 1 0 -5.093884 -0.653318 -1.671813 13 6 0 -4.813078 1.445752 -0.123154 14 1 0 -4.796213 1.749035 -1.172943 15 1 0 -5.859676 1.331475 0.178750 16 1 0 -4.382751 2.242756 0.483042 17 6 0 -4.034694 -0.184375 1.598686 18 1 0 -3.445208 0.573800 2.119382 19 1 0 -5.046019 -0.156305 2.012779 20 1 0 -3.615770 -1.164508 1.838077 21 6 0 -1.165443 -1.554032 0.556889 22 1 0 -0.196948 -1.662456 0.041195 23 1 0 -1.027772 -0.835544 1.362267 24 1 0 -1.399670 -2.550817 0.941855 25 6 0 -1.748529 1.357959 -0.067929 26 1 0 -2.344313 2.271476 -0.088068 27 1 0 -1.473473 1.198352 0.978307 28 6 0 -0.478040 1.577545 -0.907698 29 1 0 0.159517 0.689554 -0.860764 30 1 0 -0.769023 1.692735 -1.960101 31 6 0 1.405323 2.759238 0.265983 32 1 0 1.882144 3.711048 0.498465 33 6 0 0.291803 2.805386 -0.481555 34 6 0 -0.264799 4.116216 -0.967717 35 1 0 -1.304407 4.266664 -0.653162 36 1 0 0.316071 4.961457 -0.593751 37 1 0 -0.257169 4.160833 -2.063463 38 6 0 2.121598 1.558866 0.804835 39 1 0 1.534514 0.642842 0.678430 40 7 0 -7.944075 -0.891758 1.008087 41 1 0 -8.598549 -0.958593 0.232783 42 1 0 -8.090326 -1.721006 1.578146 43 1 0 -8.248572 -0.101031 1.570736 44 1 0 -5.867084 -1.101519 -0.151973 45 1 0 2.258185 1.689609 1.884593 46 6 0 3.497760 1.364077 0.137927 47 1 0 3.354032 1.243803 -0.939566 48 1 0 4.081069 2.284121 0.273638 49 6 0 4.285997 0.199110 0.682700 50 6 0 4.745716 0.330225 2.107430 51 1 0 3.905937 0.267063 2.808613 52 1 0 5.472462 -0.428762 2.395930 53 1 0 5.212055 1.308528 2.262954 54 6 0 4.549363 -0.850538 -0.113325 55 1 0 4.202373 -0.813910 -1.144436 56 6 0 5.319361 -2.072399 0.240136 57 1 0 4.785726 -2.978857 -0.049952 58 1 0 5.566839 -2.137568 1.297448 59 17 0 6.889497 -2.137980 -0.660765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3721240 0.0810112 0.0715843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.3912314498 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000010 -0.000026 -0.000018 Rot= 1.000000 -0.000024 0.000007 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96721191 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13785933D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74838959D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144430 0.000161521 0.000089355 2 6 -0.000159928 -0.000029546 0.000005378 3 6 0.000136384 0.000059359 -0.000111966 4 6 -0.000221544 0.000039340 -0.000077787 5 6 0.000142774 0.000028290 0.000328025 6 6 0.000649323 0.000052778 0.000144763 7 1 0.000025880 -0.000002185 0.000011252 8 1 0.000005690 -0.000002823 0.000042682 9 1 0.000029226 -0.000014057 0.000041864 10 1 -0.000007270 -0.000143739 -0.000078976 11 1 -0.000086526 0.000139883 -0.000300287 12 1 -0.000136081 0.000001598 -0.000220847 13 6 -0.000696790 -0.000688556 0.000074389 14 1 -0.000055851 -0.000030659 -0.000075412 15 1 0.000676597 0.000172396 -0.000245923 16 1 0.000097005 0.000369228 0.000342944 17 6 -0.000006983 -0.000045311 0.000033316 18 1 -0.000037390 0.000005821 -0.000085450 19 1 0.000019072 0.000033554 -0.000033615 20 1 -0.000000160 -0.000048410 0.000028395 21 6 -0.000270000 -0.000220949 0.000073033 22 1 0.000196091 0.000031079 -0.000119810 23 1 -0.000017738 -0.000014059 0.000020700 24 1 0.000052477 0.000167648 0.000019398 25 6 0.000006097 -0.000223147 0.000138425 26 1 -0.000068569 0.000091505 -0.000044193 27 1 -0.000003077 -0.000025365 -0.000015493 28 6 0.000040689 0.000245842 -0.000178201 29 1 0.000046391 -0.000070483 0.000026584 30 1 0.000022492 -0.000006271 -0.000013624 31 6 -0.000249850 0.000013652 -0.000018268 32 1 0.000010772 0.000041599 -0.000000344 33 6 0.000159599 0.000061489 0.000162614 34 6 0.000034635 0.000163509 -0.000293482 35 1 0.000299637 -0.000010037 -0.000062274 36 1 -0.000182709 -0.000272180 -0.000101990 37 1 -0.000053323 0.000036661 0.000351671 38 6 -0.000211686 -0.000260718 -0.000289269 39 1 0.000009464 0.000058830 -0.000016955 40 7 -0.001488534 -0.000006208 0.000743158 41 1 0.000936571 0.000151307 0.001337084 42 1 0.000135994 0.001515866 -0.000960187 43 1 0.000452658 -0.001668580 -0.001087951 44 1 -0.000227474 -0.000006358 0.000103866 45 1 0.000083567 0.000084930 0.000229280 46 6 0.000064155 0.000149954 0.000359126 47 1 -0.000082721 -0.000062285 -0.000331525 48 1 0.000086715 0.000086087 0.000015010 49 6 0.000096971 0.000007291 0.000114796 50 6 -0.000155732 -0.000077164 0.000039062 51 1 0.000123703 0.000024544 -0.000100357 52 1 -0.000045677 0.000029960 -0.000036182 53 1 0.000017124 -0.000015764 -0.000021923 54 6 0.000069451 -0.000138538 0.000032894 55 1 0.000014272 -0.000008793 0.000007441 56 6 -0.000163698 0.000042282 -0.000004201 57 1 0.000055165 0.000079677 0.000027518 58 1 -0.000028210 -0.000003791 -0.000023186 59 17 0.000005310 -0.000051505 0.000005657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668580 RMS 0.000313392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt309 Step number 1 out of a maximum of 20 Point Number: 309 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14550 NET REACTION COORDINATE UP TO THIS POINT = 43.15008 # OF POINTS ALONG THE PATH = 309 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.124425 0.098337 0.101748 2 6 0 -2.607936 0.218380 -0.606684 3 6 0 -2.118499 -1.134837 -0.477955 4 6 0 -2.739807 -2.164607 -1.310019 5 6 0 -4.181500 -2.330385 -0.693741 6 6 0 -4.890195 -0.993306 -0.649700 7 1 0 -2.881743 0.407142 -1.650242 8 1 0 -2.859479 -1.832176 -2.343917 9 1 0 -2.207602 -3.116640 -1.275605 10 1 0 -4.706728 -3.048071 -1.328664 11 1 0 -4.103041 -2.782492 0.298652 12 1 0 -5.093060 -0.651874 -1.672198 13 6 0 -4.810360 1.446647 -0.121479 14 1 0 -4.787403 1.753714 -1.170208 15 1 0 -5.857114 1.333779 0.173213 16 1 0 -4.383212 2.242497 0.490941 17 6 0 -4.033968 -0.184779 1.599325 18 1 0 -3.440990 0.571207 2.119232 19 1 0 -5.044997 -0.151897 2.013600 20 1 0 -3.619012 -1.166605 1.838615 21 6 0 -1.165239 -1.554363 0.557487 22 1 0 -0.197257 -1.667111 0.040308 23 1 0 -1.024122 -0.834209 1.360823 24 1 0 -1.401957 -2.548571 0.946158 25 6 0 -1.746652 1.357462 -0.068215 26 1 0 -2.343136 2.271053 -0.086750 27 1 0 -1.469870 1.197023 0.977377 28 6 0 -0.477109 1.579052 -0.909969 29 1 0 0.160768 0.690925 -0.865248 30 1 0 -0.769511 1.695966 -1.961857 31 6 0 1.403486 2.759537 0.269012 32 1 0 1.879415 3.711257 0.503867 33 6 0 0.292439 2.806335 -0.481555 34 6 0 -0.261066 4.116955 -0.971208 35 1 0 -1.309326 4.257925 -0.680441 36 1 0 0.305295 4.963134 -0.576672 37 1 0 -0.227512 4.170021 -2.066481 38 6 0 2.119615 1.558350 0.806237 39 1 0 1.532553 0.642592 0.678713 40 7 0 -7.942780 -0.896277 1.007485 41 1 0 -8.592324 -0.963991 0.232211 42 1 0 -8.089593 -1.723220 1.576072 43 1 0 -8.250606 -0.108964 1.567304 44 1 0 -5.865845 -1.100043 -0.151914 45 1 0 2.257230 1.688159 1.886629 46 6 0 3.496052 1.365306 0.138456 47 1 0 3.351043 1.245160 -0.939685 48 1 0 4.079090 2.285724 0.274029 49 6 0 4.284703 0.199898 0.681993 50 6 0 4.745363 0.330101 2.106258 51 1 0 3.906562 0.265879 2.808030 52 1 0 5.473126 -0.428237 2.393100 53 1 0 5.211153 1.308495 2.261759 54 6 0 4.547138 -0.849823 -0.114225 55 1 0 4.199905 -0.813149 -1.145203 56 6 0 5.315847 -2.071897 0.239205 57 1 0 4.782392 -2.977712 -0.051952 58 1 0 5.562253 -2.137564 1.296596 59 17 0 6.887041 -2.138890 -0.659974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3719533 0.0810639 0.0716211 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.6050440875 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000122 0.000007 -0.000084 Rot= 1.000000 -0.000026 0.000019 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96721713 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13931496D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74888662D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117412 0.000024049 -0.000064110 2 6 0.000034617 -0.000056228 0.000065069 3 6 -0.000059037 0.000057578 -0.000055866 4 6 0.000085679 0.000026637 0.000084517 5 6 -0.000097349 0.000052909 -0.000131788 6 6 -0.000307700 -0.000086214 -0.000013561 7 1 -0.000029356 0.000012389 -0.000036291 8 1 -0.000008516 0.000016026 -0.000087895 9 1 0.000022974 -0.000013793 -0.000013707 10 1 0.000001679 0.000046397 0.000013421 11 1 0.000054146 -0.000047494 0.000134514 12 1 0.000032101 0.000004719 0.000071264 13 6 0.000632216 0.000441167 0.000063407 14 1 -0.000014175 -0.000020883 0.000024401 15 1 -0.000523163 -0.000147903 0.000155148 16 1 -0.000120544 -0.000276860 -0.000238261 17 6 0.000084087 0.000049215 0.000026366 18 1 -0.000046111 -0.000013817 -0.000025055 19 1 -0.000008019 -0.000018664 0.000014499 20 1 -0.000006190 -0.000049226 0.000018098 21 6 0.000290620 0.000121054 -0.000090683 22 1 -0.000143119 0.000013426 0.000116730 23 1 -0.000044850 -0.000005490 -0.000034085 24 1 -0.000006438 -0.000191208 0.000016281 25 6 0.000002285 0.000129939 -0.000045458 26 1 0.000095937 -0.000107038 0.000004558 27 1 0.000009263 -0.000000784 -0.000005375 28 6 -0.000061975 0.000021601 -0.000046284 29 1 -0.000018437 0.000006994 0.000002182 30 1 0.000026283 0.000004432 0.000056267 31 6 0.000029017 0.000018341 0.000123332 32 1 0.000026108 0.000001400 0.000006565 33 6 -0.000144954 -0.000056719 -0.000157702 34 6 -0.000164838 0.000476694 -0.000179737 35 1 0.000584364 0.000012034 -0.000144973 36 1 -0.000293743 -0.000393790 -0.000285617 37 1 -0.000096303 -0.000027212 0.000596225 38 6 0.000077431 0.000041600 0.000157075 39 1 0.000034713 0.000007503 -0.000010311 40 7 0.000868830 -0.000121333 0.000237502 41 1 -0.000686476 -0.000087722 -0.000859508 42 1 0.000001196 -0.000457502 0.000218538 43 1 -0.000158090 0.000660246 0.000423832 44 1 0.000097685 0.000011102 -0.000050668 45 1 -0.000023860 -0.000022776 -0.000162320 46 6 -0.000143792 -0.000047884 -0.000123196 47 1 0.000038401 0.000024594 0.000149709 48 1 -0.000008639 -0.000018446 0.000032914 49 6 0.000014573 0.000048485 0.000020650 50 6 -0.000055252 0.000013949 -0.000052946 51 1 -0.000014788 0.000005467 0.000030370 52 1 0.000026367 -0.000072036 0.000034154 53 1 0.000053062 0.000081260 0.000028933 54 6 -0.000056955 0.000053106 -0.000082998 55 1 -0.000010875 0.000028194 -0.000023661 56 6 0.000089533 -0.000026421 0.000034855 57 1 -0.000087609 -0.000092847 0.000007337 58 1 -0.000012653 -0.000042753 0.000063420 59 17 0.000023225 -0.000009465 -0.000010080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868830 RMS 0.000185657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt310 Step number 1 out of a maximum of 20 Point Number: 310 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13206 NET REACTION COORDINATE UP TO THIS POINT = 43.28214 # OF POINTS ALONG THE PATH = 310 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.123738 0.097634 0.101665 2 6 0 -2.607676 0.218716 -0.607140 3 6 0 -2.117819 -1.134475 -0.479479 4 6 0 -2.739061 -2.163744 -1.312150 5 6 0 -4.180434 -2.330723 -0.694882 6 6 0 -4.889649 -0.993999 -0.649772 7 1 0 -2.881972 0.408127 -1.650516 8 1 0 -2.859821 -1.830315 -2.345722 9 1 0 -2.206504 -3.115599 -1.279116 10 1 0 -4.705792 -3.048260 -1.329808 11 1 0 -4.100707 -2.783314 0.297308 12 1 0 -5.093117 -0.652035 -1.671908 13 6 0 -4.810509 1.445788 -0.120581 14 1 0 -4.791155 1.751608 -1.169706 15 1 0 -5.856715 1.332294 0.177756 16 1 0 -4.381682 2.242074 0.489370 17 6 0 -4.032461 -0.186189 1.599151 18 1 0 -3.438970 0.569242 2.119363 19 1 0 -5.043161 -0.153158 2.014075 20 1 0 -3.617790 -1.168264 1.837655 21 6 0 -1.164125 -1.554115 0.555526 22 1 0 -0.195204 -1.660844 0.039499 23 1 0 -1.026840 -0.836082 1.361440 24 1 0 -1.397391 -2.550810 0.940164 25 6 0 -1.746707 1.357972 -0.068403 26 1 0 -2.342895 2.271578 -0.088317 27 1 0 -1.470990 1.198041 0.977608 28 6 0 -0.476496 1.578561 -0.909035 29 1 0 0.161583 0.690728 -0.861772 30 1 0 -0.767622 1.693355 -1.961449 31 6 0 1.404482 2.760863 0.267086 32 1 0 1.881268 3.712741 0.499496 33 6 0 0.292711 2.806670 -0.482616 34 6 0 -0.263124 4.117179 -0.970102 35 1 0 -1.299198 4.272048 -0.647809 36 1 0 0.322595 4.961410 -0.603323 37 1 0 -0.263990 4.158491 -2.065280 38 6 0 2.120079 1.560469 0.806627 39 1 0 1.532370 0.644764 0.681720 40 7 0 -7.940812 -0.895271 1.008636 41 1 0 -8.593406 -0.962467 0.234864 42 1 0 -8.086040 -1.722510 1.577956 43 1 0 -8.246549 -0.107438 1.569825 44 1 0 -5.865004 -1.101351 -0.151805 45 1 0 2.258359 1.692683 1.886437 46 6 0 3.495697 1.364931 0.138445 47 1 0 3.350246 1.243492 -0.939366 48 1 0 4.079593 2.284964 0.272582 49 6 0 4.283755 0.199703 0.682901 50 6 0 4.743854 0.330636 2.107249 51 1 0 3.904661 0.267383 2.808704 52 1 0 5.470968 -0.427947 2.395188 53 1 0 5.210082 1.308927 2.262338 54 6 0 4.546254 -0.850328 -0.112850 55 1 0 4.199188 -0.814058 -1.143903 56 6 0 5.315213 -2.072240 0.240994 57 1 0 4.781303 -2.978445 -0.048645 58 1 0 5.562754 -2.137199 1.298248 59 17 0 6.885238 -2.139754 -0.660007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3718388 0.0810935 0.0716429 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.7109001740 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000046 0.000029 0.000066 Rot= 1.000000 -0.000005 -0.000001 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96722855 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13754150D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74917216D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069509 0.000067495 0.000012782 2 6 -0.000032270 -0.000046396 0.000009991 3 6 -0.000037870 0.000095353 -0.000082847 4 6 0.000009640 0.000058916 0.000002601 5 6 0.000004458 0.000050790 -0.000081156 6 6 -0.000203590 -0.000051375 -0.000012539 7 1 -0.000005147 -0.000003556 -0.000006875 8 1 0.000007523 -0.000009935 -0.000012319 9 1 0.000036137 -0.000022364 0.000001078 10 1 0.000013286 0.000018775 0.000004840 11 1 0.000015623 -0.000021502 0.000068706 12 1 0.000028332 -0.000005142 0.000027021 13 6 0.000227825 0.000103723 0.000040437 14 1 -0.000001683 -0.000005179 0.000002483 15 1 -0.000201258 -0.000057807 0.000049899 16 1 -0.000052701 -0.000096315 -0.000070879 17 6 0.000090124 0.000094695 0.000011314 18 1 -0.000055422 -0.000018934 -0.000058256 19 1 -0.000041007 -0.000024711 0.000018137 20 1 0.000013043 -0.000081905 0.000024410 21 6 0.000072032 -0.000006265 -0.000003431 22 1 0.000022199 0.000003159 0.000004419 23 1 -0.000034325 0.000001050 -0.000014830 24 1 0.000012410 -0.000084096 0.000037346 25 6 -0.000021898 0.000026629 -0.000013219 26 1 0.000033956 -0.000055890 0.000008235 27 1 0.000006006 0.000011943 -0.000028327 28 6 -0.000013091 0.000012411 -0.000004729 29 1 -0.000009337 0.000025403 -0.000018392 30 1 0.000008484 -0.000001952 0.000033090 31 6 -0.000006581 0.000016773 0.000018250 32 1 0.000010826 0.000007890 0.000015675 33 6 -0.000034925 0.000030088 -0.000056341 34 6 -0.000002514 -0.000055556 0.000019428 35 1 -0.000059080 0.000017428 -0.000010539 36 1 0.000062243 0.000055356 0.000040910 37 1 0.000005276 -0.000010982 -0.000081699 38 6 0.000015115 -0.000033755 0.000034379 39 1 0.000010290 0.000012926 -0.000006706 40 7 0.000350855 -0.000068242 0.000180063 41 1 -0.000268097 -0.000073755 -0.000308719 42 1 -0.000007525 -0.000155867 -0.000012202 43 1 -0.000053036 0.000288705 0.000171415 44 1 0.000040298 0.000026456 0.000001824 45 1 -0.000005514 0.000001081 -0.000037819 46 6 -0.000059407 0.000003195 -0.000096142 47 1 0.000006907 0.000030231 0.000074591 48 1 0.000029716 0.000011427 0.000017959 49 6 0.000019785 0.000025477 0.000045671 50 6 -0.000048947 0.000007208 -0.000004135 51 1 -0.000003458 0.000008727 0.000007689 52 1 0.000023692 -0.000061604 0.000012798 53 1 0.000048784 0.000061535 0.000022991 54 6 -0.000020781 -0.000017969 -0.000042899 55 1 -0.000009425 0.000024464 -0.000018619 56 6 0.000015344 -0.000076784 0.000052051 57 1 -0.000041322 -0.000015569 0.000003768 58 1 -0.000017283 -0.000005958 0.000013119 59 17 0.000037777 -0.000029943 -0.000005748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350855 RMS 0.000069197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt311 Step number 1 out of a maximum of 20 Point Number: 311 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13607 NET REACTION COORDINATE UP TO THIS POINT = 43.41821 # OF POINTS ALONG THE PATH = 311 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.121707 0.096175 0.103060 2 6 0 -2.606851 0.218962 -0.607800 3 6 0 -2.116524 -1.134240 -0.483192 4 6 0 -2.738856 -2.162127 -1.316798 5 6 0 -4.179582 -2.330506 -0.698488 6 6 0 -4.889073 -0.993976 -0.649414 7 1 0 -2.883052 0.410061 -1.650437 8 1 0 -2.860808 -1.826988 -2.349732 9 1 0 -2.206081 -3.113947 -1.286117 10 1 0 -4.705647 -3.046510 -1.334530 11 1 0 -4.098495 -2.785341 0.292714 12 1 0 -5.094197 -0.649648 -1.670458 13 6 0 -4.808704 1.445075 -0.115087 14 1 0 -4.788105 1.755156 -1.162890 15 1 0 -5.855807 1.328995 0.181487 16 1 0 -4.381160 2.238723 0.498533 17 6 0 -4.028101 -0.191021 1.599838 18 1 0 -3.431273 0.561345 2.120725 19 1 0 -5.037863 -0.155894 2.016833 20 1 0 -3.615901 -1.174907 1.835322 21 6 0 -1.160740 -1.555595 0.549446 22 1 0 -0.193124 -1.662781 0.031368 23 1 0 -1.021385 -0.838593 1.355979 24 1 0 -1.393910 -2.552948 0.933317 25 6 0 -1.745356 1.357707 -0.068699 26 1 0 -2.341632 2.271134 -0.086251 27 1 0 -1.467865 1.196206 0.976632 28 6 0 -0.476565 1.579850 -0.910989 29 1 0 0.162187 0.692400 -0.865248 30 1 0 -0.768970 1.695543 -1.962854 31 6 0 1.402993 2.762710 0.267136 32 1 0 1.879220 3.714676 0.500254 33 6 0 0.292207 2.808060 -0.484269 34 6 0 -0.262687 4.118309 -0.973555 35 1 0 -1.301589 4.270135 -0.659489 36 1 0 0.318221 4.963114 -0.600788 37 1 0 -0.254871 4.161429 -2.068661 38 6 0 2.118335 1.562235 0.807102 39 1 0 1.530203 0.646767 0.682696 40 7 0 -7.937464 -0.893602 1.013657 41 1 0 -8.591450 -0.953448 0.238985 42 1 0 -8.084186 -1.725499 1.576667 43 1 0 -8.241933 -0.109189 1.581392 44 1 0 -5.863409 -1.102298 -0.149970 45 1 0 2.256950 1.694729 1.886646 46 6 0 3.493608 1.365569 0.138529 47 1 0 3.347804 1.243453 -0.938986 48 1 0 4.077797 2.285473 0.271899 49 6 0 4.281714 0.200493 0.683576 50 6 0 4.741973 0.332401 2.107819 51 1 0 3.903322 0.266977 2.809724 52 1 0 5.471142 -0.424401 2.395406 53 1 0 5.205866 1.311890 2.262819 54 6 0 4.543992 -0.850264 -0.111340 55 1 0 4.196704 -0.814745 -1.142359 56 6 0 5.312581 -2.072328 0.243781 57 1 0 4.777825 -2.978621 -0.044290 58 1 0 5.560273 -2.136065 1.301091 59 17 0 6.882427 -2.141930 -0.657743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3714931 0.0811545 0.0716885 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.8179445230 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000130 0.000028 -0.000043 Rot= 1.000000 -0.000054 0.000008 0.000002 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96723101 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13819839D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74944304D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033622 0.000099495 0.000056127 2 6 -0.000042462 -0.000005605 -0.000051138 3 6 0.000060470 0.000057657 -0.000046505 4 6 -0.000019653 0.000046759 -0.000041264 5 6 0.000007106 0.000033762 -0.000004112 6 6 0.000008606 0.000031479 -0.000041955 7 1 0.000020762 -0.000021443 0.000030359 8 1 0.000024906 -0.000000399 0.000016690 9 1 0.000024258 -0.000024752 0.000005264 10 1 0.000015961 -0.000006729 0.000020079 11 1 -0.000021523 0.000002204 -0.000019897 12 1 0.000022368 -0.000029760 0.000039890 13 6 -0.000233569 -0.000251287 0.000076151 14 1 -0.000021571 -0.000022744 -0.000026463 15 1 0.000193672 0.000068879 -0.000049017 16 1 0.000020412 0.000088778 0.000067259 17 6 0.000087186 0.000078692 0.000000441 18 1 -0.000075142 -0.000004027 -0.000089807 19 1 -0.000046945 -0.000035445 0.000026925 20 1 0.000014703 -0.000063263 0.000011470 21 6 -0.000110711 -0.000148358 0.000035953 22 1 0.000091007 0.000026271 -0.000038809 23 1 -0.000042244 -0.000032114 -0.000037603 24 1 0.000032010 0.000103489 -0.000003534 25 6 0.000002752 -0.000081907 0.000007029 26 1 -0.000038929 0.000024689 0.000012321 27 1 0.000000650 0.000020723 -0.000048796 28 6 0.000054633 -0.000015457 0.000029607 29 1 -0.000010411 0.000024859 -0.000033555 30 1 -0.000021152 -0.000014826 -0.000012390 31 6 -0.000082329 -0.000055521 -0.000059576 32 1 0.000011133 0.000014775 0.000003634 33 6 0.000097388 0.000103173 0.000056750 34 6 0.000029374 -0.000135319 -0.000036700 35 1 -0.000129863 0.000037139 0.000026580 36 1 0.000097493 0.000104114 0.000057218 37 1 -0.000006966 -0.000012320 -0.000077607 38 6 -0.000030153 -0.000055596 -0.000062756 39 1 -0.000017293 -0.000003906 -0.000006276 40 7 -0.000422110 -0.000049747 -0.000095212 41 1 0.000332568 -0.000034498 0.000439729 42 1 0.000016942 0.000212261 -0.000231893 43 1 0.000092759 -0.000137614 -0.000084431 44 1 -0.000016252 0.000021426 0.000032397 45 1 0.000015066 0.000019068 0.000070508 46 6 -0.000001066 -0.000017468 0.000005235 47 1 -0.000012539 0.000018179 -0.000033456 48 1 0.000057542 0.000031570 0.000007732 49 6 -0.000017943 0.000036793 0.000068638 50 6 0.000000252 0.000038704 0.000010840 51 1 -0.000018296 0.000010776 -0.000003475 52 1 0.000010058 -0.000047521 -0.000000341 53 1 0.000033389 0.000016480 0.000020678 54 6 0.000010519 -0.000069902 -0.000010729 55 1 0.000008252 0.000003882 -0.000013767 56 6 -0.000039747 0.000003663 0.000000327 57 1 0.000003289 0.000021569 -0.000017419 58 1 0.000005094 0.000007808 -0.000001655 59 17 -0.000057332 -0.000031588 0.000044306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439729 RMS 0.000079819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt312 Step number 1 out of a maximum of 20 Point Number: 312 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14505 NET REACTION COORDINATE UP TO THIS POINT = 43.56326 # OF POINTS ALONG THE PATH = 312 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.120918 0.094379 0.104104 2 6 0 -2.607430 0.219123 -0.608969 3 6 0 -2.115736 -1.134029 -0.487968 4 6 0 -2.738809 -2.160584 -1.322618 5 6 0 -4.178143 -2.331045 -0.701608 6 6 0 -4.888523 -0.995090 -0.649197 7 1 0 -2.885142 0.412173 -1.650857 8 1 0 -2.862783 -1.823272 -2.354543 9 1 0 -2.205211 -3.112177 -1.295061 10 1 0 -4.704916 -3.046421 -1.337691 11 1 0 -4.094849 -2.787450 0.288684 12 1 0 -5.094549 -0.649379 -1.669347 13 6 0 -4.809753 1.442438 -0.110524 14 1 0 -4.794663 1.752231 -1.158541 15 1 0 -5.854807 1.327008 0.191213 16 1 0 -4.379204 2.236599 0.500931 17 6 0 -4.024608 -0.195512 1.600112 18 1 0 -3.431347 0.558964 2.121295 19 1 0 -5.034333 -0.167031 2.018115 20 1 0 -3.606930 -1.177848 1.833049 21 6 0 -1.158069 -1.557002 0.542183 22 1 0 -0.190934 -1.662077 0.022007 23 1 0 -1.017878 -0.841584 1.349985 24 1 0 -1.389654 -2.554977 0.924531 25 6 0 -1.745613 1.357012 -0.068813 26 1 0 -2.342104 2.270470 -0.084851 27 1 0 -1.467773 1.194181 0.976243 28 6 0 -0.477136 1.580368 -0.911285 29 1 0 0.162260 0.693465 -0.866540 30 1 0 -0.770243 1.696100 -1.962973 31 6 0 1.402753 2.763699 0.265381 32 1 0 1.879117 3.715783 0.497955 33 6 0 0.291309 2.808987 -0.484733 34 6 0 -0.264741 4.118883 -0.973403 35 1 0 -1.303816 4.270080 -0.658213 36 1 0 0.316127 4.964410 -0.600970 37 1 0 -0.258332 4.161676 -2.068836 38 6 0 2.118167 1.563467 0.805887 39 1 0 1.529656 0.648118 0.682578 40 7 0 -7.935519 -0.887236 1.019852 41 1 0 -8.589869 -0.943859 0.246905 42 1 0 -8.084955 -1.719146 1.581003 43 1 0 -8.234880 -0.102362 1.588797 44 1 0 -5.862158 -1.104247 -0.148744 45 1 0 2.257097 1.697400 1.885486 46 6 0 3.493525 1.365924 0.137482 47 1 0 3.347529 1.242761 -0.939879 48 1 0 4.078306 2.285714 0.269734 49 6 0 4.281018 0.201165 0.684033 50 6 0 4.740384 0.334264 2.108489 51 1 0 3.901226 0.266929 2.809790 52 1 0 5.471106 -0.420972 2.396410 53 1 0 5.201927 1.314818 2.263881 54 6 0 4.543473 -0.850399 -0.109863 55 1 0 4.196643 -0.815733 -1.141092 56 6 0 5.311497 -2.072253 0.246617 57 1 0 4.776484 -2.978620 -0.040401 58 1 0 5.559330 -2.134547 1.303964 59 17 0 6.881343 -2.143522 -0.654857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3713471 0.0811794 0.0717091 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1943.9025881129 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.22D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000060 0.000067 -0.000039 Rot= 1.000000 -0.000044 -0.000002 0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96723375 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13739615D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74881727D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006834 -0.000129594 -0.000007586 2 6 -0.000020837 -0.000002032 -0.000011201 3 6 -0.000021578 0.000013652 -0.000055686 4 6 0.000061657 -0.000014422 -0.000008918 5 6 -0.000023917 0.000039917 0.000031158 6 6 0.000096858 -0.000012168 0.000067868 7 1 0.000017885 -0.000017580 0.000032404 8 1 -0.000012929 -0.000001833 -0.000017800 9 1 -0.000025571 0.000039722 0.000016819 10 1 0.000006028 -0.000027675 -0.000010326 11 1 -0.000009333 0.000008831 -0.000010148 12 1 -0.000054253 0.000027473 -0.000080168 13 6 0.000210951 0.000191431 0.000043443 14 1 0.000020112 0.000009799 -0.000005564 15 1 -0.000173908 -0.000087817 0.000063373 16 1 -0.000062065 -0.000047062 -0.000080408 17 6 -0.000057064 -0.000172466 -0.000065933 18 1 0.000035745 0.000102400 0.000084743 19 1 0.000049282 0.000023625 -0.000013177 20 1 -0.000009058 0.000031251 0.000016632 21 6 0.000151778 0.000070381 -0.000082801 22 1 -0.000099219 0.000022717 0.000071272 23 1 -0.000032064 -0.000015434 -0.000046110 24 1 -0.000010615 -0.000087901 0.000015616 25 6 0.000027424 0.000032233 0.000056619 26 1 0.000026689 -0.000028700 0.000001982 27 1 -0.000004064 0.000015283 -0.000053027 28 6 -0.000021987 0.000067447 -0.000019543 29 1 0.000016130 -0.000033243 0.000007791 30 1 -0.000001755 0.000020623 -0.000013302 31 6 0.000080279 0.000014446 0.000085102 32 1 0.000003526 -0.000010572 0.000006589 33 6 -0.000085361 -0.000021790 -0.000076155 34 6 -0.000072628 0.000100402 -0.000072197 35 1 0.000114852 0.000004835 -0.000035030 36 1 -0.000047927 -0.000111486 -0.000070896 37 1 0.000013431 0.000028495 0.000123522 38 6 0.000055692 0.000086772 0.000076998 39 1 0.000010491 -0.000023858 -0.000002209 40 7 0.000418688 -0.000026348 0.000149617 41 1 -0.000345307 0.000057889 -0.000431328 42 1 0.000026459 -0.000158321 0.000184062 43 1 -0.000071661 0.000116225 0.000128003 44 1 -0.000045178 -0.000024448 0.000016193 45 1 -0.000019501 -0.000044364 -0.000087475 46 6 -0.000072285 -0.000004032 0.000025686 47 1 0.000009542 -0.000003329 -0.000042865 48 1 -0.000012073 0.000001610 0.000025683 49 6 0.000038508 0.000003019 -0.000012870 50 6 -0.000067128 0.000014482 0.000036139 51 1 0.000058190 0.000006570 -0.000022738 52 1 -0.000013651 -0.000032147 0.000005354 53 1 0.000029498 -0.000001975 0.000004102 54 6 -0.000046285 0.000033460 -0.000017466 55 1 0.000009008 0.000013922 0.000002305 56 6 0.000045856 0.000028954 0.000035277 57 1 -0.000023367 -0.000032178 -0.000011708 58 1 -0.000005350 -0.000024319 0.000011494 59 17 -0.000059806 -0.000030772 0.000038790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431328 RMS 0.000079035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt313 Step number 1 out of a maximum of 20 Point Number: 313 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14407 NET REACTION COORDINATE UP TO THIS POINT = 43.70733 # OF POINTS ALONG THE PATH = 313 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.118857 0.093051 0.105208 2 6 0 -2.606650 0.220031 -0.610125 3 6 0 -2.114459 -1.133209 -0.492301 4 6 0 -2.738596 -2.158511 -1.327593 5 6 0 -4.177202 -2.330493 -0.705062 6 6 0 -4.887732 -0.994876 -0.648986 7 1 0 -2.885965 0.414882 -1.651190 8 1 0 -2.864258 -1.819672 -2.358910 9 1 0 -2.205036 -3.110018 -1.302016 10 1 0 -4.704434 -3.044813 -1.342178 11 1 0 -4.092739 -2.788856 0.284089 12 1 0 -5.096752 -0.646934 -1.668279 13 6 0 -4.808586 1.441843 -0.105227 14 1 0 -4.795618 1.754017 -1.152671 15 1 0 -5.853451 1.324396 0.198812 16 1 0 -4.377177 2.234714 0.506771 17 6 0 -4.020179 -0.200061 1.600485 18 1 0 -3.426534 0.553751 2.123124 19 1 0 -5.029177 -0.172504 2.020127 20 1 0 -3.601893 -1.182713 1.831073 21 6 0 -1.154969 -1.557814 0.535700 22 1 0 -0.188662 -1.661857 0.014415 23 1 0 -1.014067 -0.843943 1.344694 24 1 0 -1.385902 -2.557007 0.916101 25 6 0 -1.744301 1.357290 -0.069280 26 1 0 -2.340809 2.270699 -0.083461 27 1 0 -1.465290 1.193061 0.975160 28 6 0 -0.476974 1.581721 -0.913107 29 1 0 0.163027 0.695044 -0.869076 30 1 0 -0.771106 1.697820 -1.964495 31 6 0 1.401940 2.765617 0.264729 32 1 0 1.878086 3.717732 0.497385 33 6 0 0.291111 2.810330 -0.486709 34 6 0 -0.265089 4.120012 -0.976029 35 1 0 -1.303209 4.271900 -0.659112 36 1 0 0.316803 4.965271 -0.605477 37 1 0 -0.260237 4.162312 -2.071176 38 6 0 2.116821 1.565450 0.805968 39 1 0 1.527768 0.650240 0.683568 40 7 0 -7.931414 -0.887833 1.025898 41 1 0 -8.587899 -0.938364 0.252730 42 1 0 -8.080284 -1.723119 1.582906 43 1 0 -8.230212 -0.106270 1.600741 44 1 0 -5.860380 -1.105479 -0.146244 45 1 0 2.256105 1.699573 1.885122 46 6 0 3.491648 1.366185 0.137233 47 1 0 3.345431 1.241540 -0.940067 48 1 0 4.076921 2.285820 0.268352 49 6 0 4.279010 0.201719 0.684965 50 6 0 4.738062 0.335892 2.109444 51 1 0 3.899407 0.266591 2.810975 52 1 0 5.470570 -0.417657 2.397273 53 1 0 5.197420 1.317477 2.264682 54 6 0 4.541364 -0.850556 -0.107935 55 1 0 4.194945 -0.816813 -1.139284 56 6 0 5.309130 -2.072291 0.250026 57 1 0 4.773328 -2.978953 -0.035132 58 1 0 5.557594 -2.133231 1.307299 59 17 0 6.878123 -2.145910 -0.652582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3709795 0.0812431 0.0717570 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.0382062205 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000125 0.000028 -0.000005 Rot= 1.000000 -0.000053 -0.000001 -0.000006 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96723675 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13749445D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74941972D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067858 0.000137947 -0.000012415 2 6 -0.000007699 -0.000036438 0.000031954 3 6 0.000064829 0.000026196 0.000002375 4 6 -0.000041465 0.000040811 -0.000052639 5 6 -0.000025446 -0.000007505 -0.000164724 6 6 -0.000166028 0.000063834 -0.000033968 7 1 -0.000009897 -0.000012354 0.000003557 8 1 0.000012869 -0.000019699 0.000039314 9 1 0.000038436 -0.000031125 -0.000012821 10 1 0.000028549 0.000032812 0.000052208 11 1 0.000017042 -0.000018887 0.000055762 12 1 0.000061853 -0.000081171 0.000199521 13 6 -0.000166730 -0.000202031 0.000041896 14 1 -0.000018610 -0.000050139 0.000055566 15 1 0.000228595 0.000042936 -0.000090837 16 1 -0.000003328 0.000062348 0.000065133 17 6 0.000105035 0.000047585 0.000115718 18 1 -0.000073494 -0.000085283 -0.000110482 19 1 -0.000012592 -0.000006228 -0.000024802 20 1 -0.000012633 0.000038740 -0.000014445 21 6 -0.000099551 -0.000120545 -0.000035119 22 1 0.000044148 0.000036614 -0.000032799 23 1 -0.000029559 -0.000016368 -0.000013984 24 1 0.000021250 0.000105992 0.000007112 25 6 -0.000037268 -0.000032937 -0.000030689 26 1 -0.000006723 0.000003474 0.000004647 27 1 0.000019443 0.000008498 -0.000010564 28 6 0.000048833 -0.000096709 -0.000005876 29 1 -0.000037242 0.000029438 -0.000032465 30 1 -0.000000321 -0.000003004 0.000017169 31 6 -0.000115295 -0.000030642 -0.000088677 32 1 0.000002759 0.000018892 0.000002978 33 6 0.000118188 0.000144364 0.000051566 34 6 0.000082743 -0.000046562 0.000041313 35 1 -0.000084793 0.000040446 -0.000001745 36 1 0.000041045 0.000054918 0.000037061 37 1 -0.000002619 -0.000030622 -0.000071885 38 6 -0.000029390 -0.000104188 -0.000120945 39 1 -0.000004505 0.000017626 -0.000014266 40 7 -0.000369698 0.000205689 -0.000092279 41 1 0.000312673 -0.000055875 0.000431846 42 1 -0.000026040 0.000052842 -0.000151888 43 1 0.000112674 -0.000216460 -0.000155183 44 1 0.000112694 0.000027806 -0.000089745 45 1 0.000022728 0.000030955 0.000134121 46 6 0.000042211 -0.000035398 -0.000022552 47 1 0.000000406 0.000041597 0.000048204 48 1 0.000006633 0.000005199 -0.000010062 49 6 -0.000061198 0.000073726 0.000011006 50 6 0.000012294 0.000023355 -0.000006191 51 1 -0.000019177 0.000008660 0.000002900 52 1 -0.000006454 -0.000033062 -0.000001516 53 1 0.000035085 0.000002504 0.000015567 54 6 0.000036184 -0.000052687 0.000025101 55 1 -0.000009466 0.000009724 -0.000020886 56 6 -0.000052499 -0.000030010 -0.000026427 57 1 0.000014550 0.000044203 0.000003015 58 1 0.000001977 0.000001603 0.000014689 59 17 -0.000048148 -0.000025405 0.000041577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431846 RMS 0.000082589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt314 Step number 1 out of a maximum of 20 Point Number: 314 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14557 NET REACTION COORDINATE UP TO THIS POINT = 43.85290 # OF POINTS ALONG THE PATH = 314 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.116975 0.091335 0.107328 2 6 0 -2.605895 0.219897 -0.610297 3 6 0 -2.112898 -1.133384 -0.496014 4 6 0 -2.737717 -2.157226 -1.332796 5 6 0 -4.175400 -2.330843 -0.708604 6 6 0 -4.886209 -0.995333 -0.648302 7 1 0 -2.887303 0.416524 -1.650516 8 1 0 -2.864492 -1.816166 -2.363174 9 1 0 -2.203491 -3.108587 -1.310299 10 1 0 -4.703668 -3.043831 -1.345965 11 1 0 -4.088770 -2.791411 0.279646 12 1 0 -5.095034 -0.645510 -1.666220 13 6 0 -4.806815 1.440034 -0.099042 14 1 0 -4.793697 1.755661 -1.145307 15 1 0 -5.851166 1.321882 0.203607 16 1 0 -4.376090 2.231294 0.516262 17 6 0 -4.015922 -0.205108 1.601741 18 1 0 -3.419205 0.545847 2.124247 19 1 0 -5.024184 -0.175635 2.022952 20 1 0 -3.599899 -1.189327 1.829018 21 6 0 -1.152080 -1.559572 0.529641 22 1 0 -0.186389 -1.662520 0.006324 23 1 0 -1.009719 -0.846875 1.339370 24 1 0 -1.382195 -2.558930 0.909183 25 6 0 -1.743065 1.356626 -0.069260 26 1 0 -2.339803 2.269949 -0.081355 27 1 0 -1.462231 1.191041 0.974550 28 6 0 -0.477010 1.582613 -0.914659 29 1 0 0.163580 0.696525 -0.872338 30 1 0 -0.772787 1.699389 -1.965447 31 6 0 1.400766 2.767090 0.263751 32 1 0 1.876826 3.719282 0.496520 33 6 0 0.290771 2.811953 -0.488398 34 6 0 -0.264744 4.121215 -0.979286 35 1 0 -1.303879 4.272965 -0.665191 36 1 0 0.316058 4.966962 -0.607916 37 1 0 -0.257525 4.162494 -2.074662 38 6 0 2.115051 1.566882 0.805985 39 1 0 1.525631 0.651986 0.684005 40 7 0 -7.928164 -0.884108 1.030171 41 1 0 -8.583764 -0.929339 0.257468 42 1 0 -8.079144 -1.722712 1.581649 43 1 0 -8.224522 -0.105442 1.609064 44 1 0 -5.858205 -1.106603 -0.146095 45 1 0 2.254333 1.702221 1.885405 46 6 0 3.490008 1.367023 0.137584 47 1 0 3.343699 1.242537 -0.939476 48 1 0 4.075431 2.286569 0.268527 49 6 0 4.276723 0.202671 0.685628 50 6 0 4.735830 0.337084 2.110094 51 1 0 3.897193 0.266488 2.811629 52 1 0 5.469200 -0.415644 2.397562 53 1 0 5.193969 1.319084 2.265710 54 6 0 4.538835 -0.850014 -0.106849 55 1 0 4.192360 -0.816598 -1.138241 56 6 0 5.305574 -2.071960 0.251897 57 1 0 4.769149 -2.978236 -0.032685 58 1 0 5.553793 -2.132242 1.309295 59 17 0 6.874877 -2.147413 -0.650153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3706929 0.0813140 0.0718118 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.2670858498 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000161 0.000037 -0.000067 Rot= 1.000000 -0.000057 0.000002 -0.000002 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96723930 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13742800D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74955314D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138432 -0.000161090 0.000023728 2 6 -0.000018435 -0.000038623 -0.000051603 3 6 -0.000080823 0.000062398 -0.000103110 4 6 -0.000004334 0.000025090 -0.000023457 5 6 0.000083051 0.000059139 0.000205933 6 6 0.000315545 -0.000048581 -0.000002371 7 1 0.000016257 -0.000017333 0.000030270 8 1 -0.000019646 0.000004581 -0.000003243 9 1 -0.000027947 0.000032615 0.000029709 10 1 -0.000025070 -0.000048405 -0.000056379 11 1 -0.000041871 0.000046672 -0.000098305 12 1 -0.000088507 0.000090104 -0.000230850 13 6 0.000228032 0.000265223 0.000067979 14 1 0.000029391 0.000007616 -0.000028768 15 1 -0.000270929 -0.000077310 0.000095289 16 1 -0.000060332 -0.000116783 -0.000132532 17 6 -0.000044805 -0.000030693 -0.000097286 18 1 0.000015174 0.000069652 0.000042218 19 1 0.000001158 -0.000023701 0.000040815 20 1 0.000023945 -0.000037435 0.000037188 21 6 0.000223781 0.000047917 -0.000066275 22 1 -0.000115266 0.000017020 0.000069168 23 1 -0.000032374 0.000008531 0.000006224 24 1 -0.000008976 -0.000103263 0.000031924 25 6 0.000041393 -0.000010400 0.000035437 26 1 -0.000008112 -0.000010028 0.000017839 27 1 -0.000010224 0.000024952 -0.000041854 28 6 -0.000027890 0.000174828 0.000007266 29 1 0.000052481 -0.000055904 -0.000013877 30 1 -0.000000093 -0.000005073 -0.000021292 31 6 0.000153957 0.000046463 0.000112590 32 1 0.000019619 -0.000020795 0.000006229 33 6 -0.000180126 -0.000143399 -0.000112106 34 6 -0.000010871 -0.000019742 -0.000099407 35 1 -0.000000634 0.000013165 0.000012884 36 1 0.000013978 0.000011495 0.000007392 37 1 0.000016743 0.000013590 0.000052383 38 6 0.000034886 0.000121974 0.000111471 39 1 -0.000018586 -0.000044681 0.000004975 40 7 0.000371405 -0.000345246 0.000287499 41 1 -0.000333240 0.000034825 -0.000383117 42 1 0.000055563 0.000156479 -0.000037856 43 1 -0.000073320 0.000140942 0.000162826 44 1 -0.000238992 -0.000062582 0.000164147 45 1 -0.000028984 -0.000055488 -0.000118678 46 6 -0.000066900 0.000094982 0.000063245 47 1 0.000002716 -0.000011973 -0.000112265 48 1 0.000010562 0.000011974 0.000007433 49 6 0.000064029 -0.000030530 0.000033026 50 6 -0.000101280 0.000001212 0.000006558 51 1 0.000019286 0.000013511 -0.000011934 52 1 0.000028681 -0.000071094 0.000018447 53 1 0.000052319 0.000047700 0.000008546 54 6 -0.000050564 0.000020758 -0.000019501 55 1 0.000009359 0.000013591 0.000003225 56 6 0.000066956 0.000010472 0.000053735 57 1 -0.000020333 -0.000055382 -0.000027656 58 1 -0.000006105 -0.000017379 -0.000003132 59 17 -0.000073129 -0.000026558 0.000039254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383117 RMS 0.000099370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt315 Step number 1 out of a maximum of 20 Point Number: 315 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14566 NET REACTION COORDINATE UP TO THIS POINT = 43.99856 # OF POINTS ALONG THE PATH = 315 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.114995 0.089874 0.107893 2 6 0 -2.605569 0.220387 -0.611987 3 6 0 -2.112014 -1.132596 -0.500437 4 6 0 -2.738174 -2.155168 -1.337482 5 6 0 -4.174913 -2.330100 -0.711975 6 6 0 -4.885919 -0.995054 -0.648490 7 1 0 -2.888546 0.418716 -1.651420 8 1 0 -2.866747 -1.812738 -2.367199 9 1 0 -2.204041 -3.106520 -1.316783 10 1 0 -4.703357 -3.041969 -1.350923 11 1 0 -4.088032 -2.792445 0.274870 12 1 0 -5.098548 -0.642904 -1.665685 13 6 0 -4.806409 1.439135 -0.094103 14 1 0 -4.796425 1.756443 -1.140021 15 1 0 -5.850523 1.319012 0.212207 16 1 0 -4.373986 2.229096 0.520677 17 6 0 -4.011218 -0.209752 1.601619 18 1 0 -3.415474 0.541440 2.125271 19 1 0 -5.018829 -0.183835 2.024881 20 1 0 -3.592487 -1.193709 1.826416 21 6 0 -1.148812 -1.560440 0.523049 22 1 0 -0.184208 -1.662999 -0.001712 23 1 0 -1.005525 -0.849214 1.334006 24 1 0 -1.378542 -2.560876 0.901144 25 6 0 -1.742034 1.356338 -0.070177 26 1 0 -2.339030 2.269583 -0.079671 27 1 0 -1.459939 1.189113 0.972948 28 6 0 -0.477127 1.583875 -0.916849 29 1 0 0.164228 0.697961 -0.876148 30 1 0 -0.773903 1.701339 -1.967322 31 6 0 1.399622 2.768371 0.263779 32 1 0 1.875523 3.720475 0.496904 33 6 0 0.290271 2.812680 -0.490044 34 6 0 -0.264583 4.121760 -0.982068 35 1 0 -1.305115 4.271930 -0.672071 36 1 0 0.313641 4.967920 -0.607369 37 1 0 -0.252642 4.164403 -2.077236 38 6 0 2.113384 1.568072 0.806205 39 1 0 1.523643 0.653236 0.684251 40 7 0 -7.924502 -0.883079 1.037762 41 1 0 -8.583375 -0.922314 0.265827 42 1 0 -8.076090 -1.723317 1.585583 43 1 0 -8.218624 -0.106495 1.621991 44 1 0 -5.857092 -1.108298 -0.142676 45 1 0 2.252490 1.702812 1.885311 46 6 0 3.488302 1.367715 0.137690 47 1 0 3.341991 1.242278 -0.939572 48 1 0 4.074057 2.287168 0.267938 49 6 0 4.275119 0.203303 0.686611 50 6 0 4.733332 0.338429 2.111275 51 1 0 3.894775 0.266249 2.812603 52 1 0 5.468174 -0.413026 2.398930 53 1 0 5.189612 1.321376 2.267078 54 6 0 4.537318 -0.849947 -0.105155 55 1 0 4.191124 -0.817023 -1.136623 56 6 0 5.303857 -2.071996 0.254639 57 1 0 4.766965 -2.978438 -0.029035 58 1 0 5.552040 -2.131364 1.312012 59 17 0 6.872823 -2.149163 -0.647717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3704126 0.0813612 0.0718517 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.3702427402 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000078 0.000016 -0.000010 Rot= 1.000000 -0.000052 -0.000007 -0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96724140 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13785045D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74963840D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180909 0.000152159 0.000051338 2 6 0.000033816 0.000174247 0.000035161 3 6 0.000170219 -0.000163023 0.000066661 4 6 0.000051490 -0.000039060 -0.000050741 5 6 -0.000128912 -0.000015050 -0.000344719 6 6 -0.000372752 -0.000011130 0.000086771 7 1 0.000002891 -0.000016852 0.000008099 8 1 0.000015159 -0.000006614 0.000003187 9 1 0.000016429 -0.000014733 -0.000021642 10 1 0.000021371 0.000050704 0.000091891 11 1 0.000049006 -0.000079572 0.000173268 12 1 0.000079625 -0.000108890 0.000259403 13 6 -0.000261430 -0.000302829 0.000034392 14 1 -0.000026743 -0.000040937 0.000049301 15 1 0.000357864 0.000063231 -0.000126559 16 1 0.000029174 0.000150607 0.000109170 17 6 0.000023615 -0.000128553 0.000053572 18 1 -0.000024469 -0.000006802 -0.000043272 19 1 0.000037265 0.000011000 -0.000048860 20 1 -0.000031475 0.000122008 -0.000028353 21 6 -0.000178936 -0.000108957 -0.000060010 22 1 0.000020667 0.000055391 -0.000020901 23 1 -0.000015883 -0.000027680 -0.000050130 24 1 0.000018775 0.000144878 -0.000024053 25 6 -0.000067978 0.000021379 -0.000019704 26 1 0.000027825 -0.000012082 -0.000015629 27 1 0.000017660 -0.000002381 -0.000005284 28 6 0.000036631 -0.000167486 -0.000037681 29 1 -0.000056747 0.000030658 -0.000006474 30 1 -0.000010506 0.000015703 0.000019182 31 6 -0.000231427 -0.000053737 -0.000174145 32 1 -0.000004174 0.000025138 0.000003656 33 6 0.000257189 0.000160528 0.000139998 34 6 0.000063927 0.000094121 0.000029572 35 1 -0.000045334 0.000023934 -0.000001433 36 1 -0.000007686 -0.000031654 -0.000006751 37 1 -0.000005713 -0.000019976 -0.000021360 38 6 0.000022429 -0.000054926 -0.000122347 39 1 0.000011899 0.000015439 -0.000025741 40 7 -0.000461141 0.000644555 -0.000318763 41 1 0.000383724 -0.000021015 0.000468321 42 1 -0.000054754 -0.000329179 0.000125371 43 1 0.000164486 -0.000312972 -0.000243039 44 1 0.000328616 0.000099426 -0.000223619 45 1 0.000031047 0.000025192 0.000123809 46 6 0.000029728 -0.000126880 -0.000033945 47 1 0.000012992 0.000031215 0.000086492 48 1 -0.000011858 0.000004190 0.000007656 49 6 -0.000084542 0.000061747 -0.000031704 50 6 0.000080700 0.000010915 0.000007570 51 1 -0.000036982 0.000002319 0.000008737 52 1 -0.000038488 -0.000000729 -0.000006503 53 1 0.000035710 -0.000017182 0.000009630 54 6 0.000009707 -0.000003880 0.000038846 55 1 0.000012926 0.000000339 -0.000019672 56 6 -0.000075636 0.000034124 -0.000056003 57 1 0.000004612 0.000022015 0.000000954 58 1 0.000023189 -0.000014695 0.000049301 59 17 -0.000067889 -0.000007710 0.000047731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644555 RMS 0.000130027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt316 Step number 1 out of a maximum of 20 Point Number: 316 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14429 NET REACTION COORDINATE UP TO THIS POINT = 44.14285 # OF POINTS ALONG THE PATH = 316 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.113775 0.088602 0.110096 2 6 0 -2.605177 0.221201 -0.612182 3 6 0 -2.110559 -1.132400 -0.504880 4 6 0 -2.737474 -2.153580 -1.343448 5 6 0 -4.173278 -2.330612 -0.715239 6 6 0 -4.884741 -0.995922 -0.647330 7 1 0 -2.890242 0.421493 -1.650712 8 1 0 -2.867759 -1.808725 -2.372245 9 1 0 -2.202536 -3.104636 -1.326173 10 1 0 -4.703179 -3.041511 -1.353530 11 1 0 -4.082775 -2.795172 0.271063 12 1 0 -5.097243 -0.642128 -1.663258 13 6 0 -4.805255 1.437423 -0.088662 14 1 0 -4.798115 1.756217 -1.134056 15 1 0 -5.847782 1.317967 0.219547 16 1 0 -4.371398 2.226983 0.526688 17 6 0 -4.007670 -0.214067 1.602760 18 1 0 -3.412667 0.537132 2.126981 19 1 0 -5.014886 -0.190796 2.026982 20 1 0 -3.587023 -1.197650 1.824480 21 6 0 -1.146305 -1.561907 0.516105 22 1 0 -0.182391 -1.663551 -0.010638 23 1 0 -1.001304 -0.851857 1.327579 24 1 0 -1.375632 -2.562477 0.893072 25 6 0 -1.740982 1.356301 -0.070061 26 1 0 -2.337780 2.269583 -0.077455 27 1 0 -1.456890 1.187445 0.972334 28 6 0 -0.477569 1.585016 -0.918723 29 1 0 0.164015 0.699443 -0.879898 30 1 0 -0.776424 1.703679 -1.968407 31 6 0 1.398876 2.769452 0.261686 32 1 0 1.874673 3.721586 0.495268 33 6 0 0.289992 2.814290 -0.492022 34 6 0 -0.264688 4.123314 -0.984770 35 1 0 -1.306723 4.271986 -0.678653 36 1 0 0.311351 4.969592 -0.607356 37 1 0 -0.248813 4.166528 -2.079993 38 6 0 2.112135 1.569014 0.804905 39 1 0 1.522287 0.654423 0.682485 40 7 0 -7.921854 -0.880504 1.043600 41 1 0 -8.578853 -0.915167 0.271739 42 1 0 -8.074008 -1.724901 1.586702 43 1 0 -8.214570 -0.107298 1.631301 44 1 0 -5.854630 -1.108953 -0.142229 45 1 0 2.250403 1.704361 1.884346 46 6 0 3.487582 1.367806 0.138066 47 1 0 3.342388 1.242274 -0.939020 48 1 0 4.073156 2.287302 0.268871 49 6 0 4.273389 0.203745 0.687991 50 6 0 4.731038 0.339271 2.112835 51 1 0 3.892109 0.265396 2.813771 52 1 0 5.466744 -0.411099 2.400500 53 1 0 5.185637 1.322850 2.269212 54 6 0 4.535670 -0.849822 -0.103206 55 1 0 4.190401 -0.817413 -1.135003 56 6 0 5.301369 -2.071826 0.257543 57 1 0 4.763708 -2.978265 -0.024759 58 1 0 5.550298 -2.130316 1.314973 59 17 0 6.869926 -2.150371 -0.645616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3700962 0.0814156 0.0718951 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.5025785892 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.21D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000152 0.000021 -0.000043 Rot= 1.000000 -0.000055 -0.000002 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96724369 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13750910D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74959391D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158281 -0.000272324 -0.000126135 2 6 0.000005398 -0.000273793 -0.000058788 3 6 -0.000223260 0.000213039 -0.000122642 4 6 -0.000093287 0.000087432 -0.000056087 5 6 0.000223484 -0.000025428 0.000346322 6 6 0.000487154 0.000175844 -0.000119035 7 1 0.000013418 -0.000013871 0.000033605 8 1 -0.000018129 -0.000019916 0.000066206 9 1 -0.000031531 0.000024874 0.000025281 10 1 -0.000017273 -0.000056324 -0.000078621 11 1 -0.000073720 0.000125214 -0.000227392 12 1 -0.000070259 0.000049838 -0.000153730 13 6 0.000232678 0.000329023 0.000103501 14 1 0.000051067 -0.000008348 -0.000008525 15 1 -0.000312514 -0.000093693 0.000094704 16 1 -0.000080594 -0.000119902 -0.000153270 17 6 -0.000009444 -0.000036318 0.000007451 18 1 0.000023557 0.000021100 0.000039792 19 1 0.000009634 0.000011008 -0.000003161 20 1 0.000019543 0.000005169 0.000043407 21 6 0.000196202 0.000004913 -0.000099410 22 1 -0.000096277 0.000011564 0.000061717 23 1 -0.000016991 0.000030968 0.000050682 24 1 0.000015606 -0.000083050 0.000041982 25 6 0.000071497 -0.000048650 0.000024763 26 1 -0.000025531 0.000024694 0.000019294 27 1 -0.000015715 0.000026295 -0.000033519 28 6 -0.000025159 0.000162980 0.000020543 29 1 0.000041327 -0.000050156 -0.000020129 30 1 0.000003281 -0.000017217 -0.000023123 31 6 0.000208994 0.000056088 0.000150966 32 1 0.000017841 -0.000024239 -0.000005235 33 6 -0.000225621 -0.000089593 -0.000169302 34 6 -0.000005242 -0.000071083 -0.000046463 35 1 0.000054901 0.000009691 0.000003002 36 1 0.000020698 0.000045009 0.000007498 37 1 -0.000005203 0.000002975 0.000058217 38 6 -0.000032301 0.000048915 0.000060802 39 1 -0.000032077 -0.000036868 0.000012798 40 7 0.000490933 -0.000732650 0.000503948 41 1 -0.000426696 -0.000026228 -0.000455654 42 1 0.000068740 0.000501985 -0.000288759 43 1 -0.000102056 0.000240874 0.000267795 44 1 -0.000413605 -0.000136525 0.000226626 45 1 -0.000022065 -0.000037025 -0.000051444 46 6 -0.000028951 0.000164688 0.000051263 47 1 -0.000002585 0.000007143 -0.000115368 48 1 0.000021231 -0.000003568 -0.000018367 49 6 0.000024650 -0.000003013 0.000032341 50 6 -0.000125694 0.000028345 0.000033636 51 1 0.000040103 0.000022340 -0.000027863 52 1 0.000038084 -0.000072100 0.000019896 53 1 0.000042151 0.000001690 0.000003498 54 6 -0.000016968 -0.000021048 0.000004400 55 1 -0.000017307 0.000027756 -0.000009116 56 6 0.000063504 -0.000058748 0.000078735 57 1 0.000039077 0.000017468 -0.000020589 58 1 -0.000018282 -0.000002202 -0.000061922 59 17 -0.000098695 -0.000045042 0.000058978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732650 RMS 0.000146624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt317 Step number 1 out of a maximum of 20 Point Number: 317 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14266 NET REACTION COORDINATE UP TO THIS POINT = 44.28551 # OF POINTS ALONG THE PATH = 317 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.111500 0.086561 0.111108 2 6 0 -2.604705 0.220940 -0.613762 3 6 0 -2.110024 -1.131807 -0.508752 4 6 0 -2.738066 -2.151683 -1.347644 5 6 0 -4.172332 -2.330099 -0.717979 6 6 0 -4.883979 -0.995588 -0.647205 7 1 0 -2.891505 0.422941 -1.651410 8 1 0 -2.870253 -1.805078 -2.375518 9 1 0 -2.203107 -3.102713 -1.332817 10 1 0 -4.702433 -3.039805 -1.357882 11 1 0 -4.082047 -2.796004 0.266687 12 1 0 -5.099294 -0.639852 -1.662223 13 6 0 -4.804721 1.436195 -0.082498 14 1 0 -4.799565 1.757390 -1.127239 15 1 0 -5.847289 1.313769 0.228257 16 1 0 -4.370229 2.224281 0.533383 17 6 0 -4.002087 -0.218943 1.603319 18 1 0 -3.405755 0.530921 2.128318 19 1 0 -5.008313 -0.195988 2.029659 20 1 0 -3.581057 -1.202993 1.822875 21 6 0 -1.143218 -1.562861 0.509992 22 1 0 -0.180357 -1.663566 -0.018455 23 1 0 -0.997283 -0.854200 1.322627 24 1 0 -1.371647 -2.564383 0.885778 25 6 0 -1.740094 1.355692 -0.071009 26 1 0 -2.337272 2.268881 -0.076039 27 1 0 -1.454756 1.185429 0.970732 28 6 0 -0.477870 1.586196 -0.920871 29 1 0 0.164558 0.700905 -0.883833 30 1 0 -0.777901 1.705374 -1.970251 31 6 0 1.397793 2.770672 0.261130 32 1 0 1.873856 3.722673 0.494395 33 6 0 0.289419 2.815152 -0.493929 34 6 0 -0.264469 4.123948 -0.987275 35 1 0 -1.306693 4.272839 -0.682006 36 1 0 0.311210 4.970705 -0.609752 37 1 0 -0.247845 4.167053 -2.082437 38 6 0 2.110159 1.570144 0.804780 39 1 0 1.519999 0.655687 0.682233 40 7 0 -7.917323 -0.878342 1.048878 41 1 0 -8.579019 -0.906903 0.278537 42 1 0 -8.071203 -1.723151 1.588175 43 1 0 -8.206417 -0.106409 1.642266 44 1 0 -5.854056 -1.111629 -0.139735 45 1 0 2.247974 1.705242 1.884161 46 6 0 3.485867 1.368916 0.138126 47 1 0 3.340921 1.243011 -0.939226 48 1 0 4.071748 2.288167 0.268607 49 6 0 4.271417 0.204514 0.688737 50 6 0 4.727843 0.340217 2.113980 51 1 0 3.888616 0.266085 2.814269 52 1 0 5.463798 -0.409885 2.402235 53 1 0 5.181888 1.323906 2.270808 54 6 0 4.533799 -0.849520 -0.101982 55 1 0 4.188334 -0.817119 -1.133733 56 6 0 5.299143 -2.071833 0.259354 57 1 0 4.761413 -2.977937 -0.023230 58 1 0 5.547206 -2.130120 1.316744 59 17 0 6.867815 -2.151848 -0.642991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3698641 0.0814744 0.0719434 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.7075632073 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000076 0.000031 -0.000023 Rot= 1.000000 -0.000051 -0.000011 -0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96724559 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13785401D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75026430D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128030 0.000278572 0.000186070 2 6 -0.000014450 0.000405086 0.000047362 3 6 0.000296252 -0.000321596 0.000064157 4 6 0.000085978 -0.000046275 -0.000101821 5 6 -0.000207213 0.000090343 -0.000440340 6 6 -0.000446605 -0.000279302 0.000233492 7 1 -0.000009778 -0.000020108 -0.000006375 8 1 -0.000001515 -0.000028589 0.000004650 9 1 0.000019321 0.000008118 0.000008382 10 1 -0.000004396 0.000031318 0.000077785 11 1 0.000072662 -0.000128964 0.000276125 12 1 0.000030164 -0.000020560 0.000066302 13 6 -0.000223498 -0.000314187 0.000052043 14 1 -0.000049474 -0.000023862 0.000039324 15 1 0.000365128 0.000069459 -0.000164613 16 1 0.000030081 0.000089580 0.000079669 17 6 0.000071798 -0.000078955 -0.000000388 18 1 -0.000039913 -0.000002815 -0.000103931 19 1 -0.000044638 -0.000015573 0.000013420 20 1 -0.000042965 0.000048545 -0.000024707 21 6 -0.000135281 -0.000061059 -0.000106692 22 1 -0.000024540 0.000042443 0.000003837 23 1 -0.000006779 -0.000003189 -0.000008513 24 1 0.000021424 0.000092524 -0.000019358 25 6 -0.000042848 0.000012436 -0.000021406 26 1 0.000007569 -0.000029596 -0.000010594 27 1 0.000011499 0.000002960 0.000001563 28 6 0.000021939 -0.000118296 -0.000079758 29 1 -0.000046700 0.000025478 0.000000621 30 1 0.000008624 0.000014327 0.000037741 31 6 -0.000159135 -0.000014760 -0.000124890 32 1 -0.000002128 0.000013414 0.000018946 33 6 0.000184397 0.000057598 0.000125641 34 6 -0.000012894 0.000196221 -0.000050936 35 1 0.000017771 0.000006188 0.000004689 36 1 -0.000030085 -0.000092287 -0.000018151 37 1 -0.000008521 -0.000006306 0.000013572 38 6 0.000066070 -0.000001878 -0.000037719 39 1 0.000010739 -0.000002017 -0.000016549 40 7 -0.000650798 0.001113461 -0.000517855 41 1 0.000535184 0.000028548 0.000628162 42 1 -0.000087012 -0.000658082 0.000352060 43 1 0.000228110 -0.000508154 -0.000425887 44 1 0.000426824 0.000177267 -0.000202229 45 1 0.000017543 -0.000006817 0.000033818 46 6 -0.000015429 -0.000151280 -0.000011521 47 1 0.000005965 0.000022230 0.000059916 48 1 0.000013518 0.000038312 0.000020355 49 6 -0.000045290 0.000016111 -0.000029016 50 6 0.000043089 -0.000033893 -0.000023609 51 1 -0.000053634 -0.000004251 0.000023163 52 1 -0.000024804 -0.000021042 -0.000005875 53 1 0.000069362 0.000042552 0.000000473 54 6 -0.000026051 0.000055316 0.000044157 55 1 0.000037113 -0.000006071 -0.000017324 56 6 -0.000072318 0.000101560 -0.000068978 57 1 -0.000054439 -0.000066855 -0.000008612 58 1 0.000036592 -0.000015234 0.000098124 59 17 -0.000023554 0.000001883 0.000032029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113461 RMS 0.000181262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt318 Step number 1 out of a maximum of 20 Point Number: 318 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14199 NET REACTION COORDINATE UP TO THIS POINT = 44.42750 # OF POINTS ALONG THE PATH = 318 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.110434 0.085456 0.112964 2 6 0 -2.604724 0.221877 -0.614169 3 6 0 -2.108585 -1.131853 -0.513254 4 6 0 -2.737894 -2.150262 -1.353447 5 6 0 -4.171679 -2.330442 -0.721715 6 6 0 -4.883662 -0.996499 -0.645986 7 1 0 -2.893621 0.425476 -1.651006 8 1 0 -2.871734 -1.801835 -2.380493 9 1 0 -2.202566 -3.101081 -1.341347 10 1 0 -4.703014 -3.038937 -1.361668 11 1 0 -4.077896 -2.799181 0.262358 12 1 0 -5.100962 -0.638623 -1.659963 13 6 0 -4.803570 1.434562 -0.077783 14 1 0 -4.799605 1.758125 -1.121652 15 1 0 -5.844974 1.312218 0.232938 16 1 0 -4.368757 2.221640 0.539982 17 6 0 -3.998590 -0.223624 1.603927 18 1 0 -3.400063 0.524292 2.128829 19 1 0 -5.003990 -0.201066 2.032466 20 1 0 -3.578315 -1.208845 1.819457 21 6 0 -1.140750 -1.564373 0.503141 22 1 0 -0.178417 -1.662799 -0.026987 23 1 0 -0.994201 -0.857390 1.317008 24 1 0 -1.367939 -2.566806 0.876861 25 6 0 -1.739231 1.355670 -0.071375 26 1 0 -2.336445 2.268794 -0.074609 27 1 0 -1.452305 1.184149 0.969769 28 6 0 -0.478105 1.586889 -0.922784 29 1 0 0.164439 0.701884 -0.886906 30 1 0 -0.779458 1.706811 -1.971535 31 6 0 1.397100 2.771641 0.259616 32 1 0 1.873010 3.723669 0.493229 33 6 0 0.289306 2.816196 -0.496020 34 6 0 -0.264398 4.125030 -0.990629 35 1 0 -1.305136 4.276311 -0.682009 36 1 0 0.313970 4.971289 -0.617153 37 1 0 -0.251558 4.165372 -2.085889 38 6 0 2.108981 1.571076 0.804380 39 1 0 1.518679 0.656744 0.681644 40 7 0 -7.915790 -0.874823 1.056335 41 1 0 -8.574767 -0.898299 0.285878 42 1 0 -8.069327 -1.725664 1.589886 43 1 0 -8.203928 -0.107631 1.653627 44 1 0 -5.851460 -1.111357 -0.137216 45 1 0 2.245836 1.706526 1.883820 46 6 0 3.485079 1.369086 0.139014 47 1 0 3.340822 1.243363 -0.938252 48 1 0 4.070921 2.288468 0.269946 49 6 0 4.269862 0.204759 0.690111 50 6 0 4.725400 0.340338 2.115567 51 1 0 3.885590 0.266191 2.815298 52 1 0 5.460945 -0.409660 2.404379 53 1 0 5.179288 1.324135 2.272490 54 6 0 4.532520 -0.849112 -0.100509 55 1 0 4.188423 -0.816812 -1.132654 56 6 0 5.297117 -2.071540 0.261510 57 1 0 4.758785 -2.977796 -0.020267 58 1 0 5.545427 -2.129175 1.319127 59 17 0 6.866170 -2.152448 -0.640649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695887 0.0815104 0.0719757 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.7500100956 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000109 -0.000016 -0.000051 Rot= 1.000000 -0.000050 -0.000008 -0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96724812 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13735253D+03 **** Warning!!: The smallest alpha delta epsilon is 0.74990056D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185059 -0.000274611 -0.000155891 2 6 0.000099144 -0.000394314 -0.000071589 3 6 -0.000335074 0.000299490 -0.000128274 4 6 -0.000072507 0.000106652 -0.000023935 5 6 0.000179139 -0.000125426 0.000328885 6 6 0.000381777 0.000330516 -0.000284265 7 1 0.000028153 -0.000016657 0.000038970 8 1 0.000005225 0.000012815 0.000013423 9 1 -0.000003887 -0.000027427 0.000021428 10 1 -0.000000887 -0.000019426 -0.000011154 11 1 -0.000093813 0.000138256 -0.000263481 12 1 0.000036548 -0.000046686 0.000111811 13 6 0.000255320 0.000272607 0.000172394 14 1 0.000039372 -0.000002381 -0.000050813 15 1 -0.000353089 -0.000060062 0.000093720 16 1 -0.000061275 -0.000091864 -0.000134408 17 6 0.000011420 -0.000109834 -0.000009341 18 1 -0.000017116 0.000040051 0.000051849 19 1 0.000017203 0.000039955 0.000000974 20 1 0.000004292 0.000056200 0.000038062 21 6 0.000105394 -0.000074818 -0.000111561 22 1 -0.000061723 0.000005006 0.000063266 23 1 -0.000004123 0.000041788 0.000046304 24 1 0.000039715 0.000007438 0.000008108 25 6 0.000012007 -0.000004825 0.000015168 26 1 0.000014319 0.000017190 0.000004017 27 1 -0.000004919 0.000017012 -0.000009085 28 6 -0.000028369 0.000138744 0.000054620 29 1 0.000043611 -0.000061508 -0.000002483 30 1 -0.000011471 -0.000007707 -0.000046731 31 6 0.000033473 0.000007198 0.000018597 32 1 0.000015481 -0.000004957 -0.000007870 33 6 -0.000064517 0.000021184 -0.000091062 34 6 0.000052900 -0.000177056 -0.000024720 35 1 -0.000078808 -0.000000005 0.000033054 36 1 0.000081149 0.000100111 0.000063497 37 1 0.000010766 0.000004874 -0.000004988 38 6 -0.000063281 0.000017267 -0.000046568 39 1 -0.000006745 -0.000012023 -0.000011534 40 7 0.000587894 -0.001324476 0.000594011 41 1 -0.000488363 -0.000003957 -0.000517067 42 1 0.000120215 0.000932607 -0.000481247 43 1 -0.000181724 0.000375089 0.000431952 44 1 -0.000381755 -0.000180258 0.000181445 45 1 0.000015833 0.000000369 0.000044936 46 6 -0.000012867 0.000138342 0.000029426 47 1 0.000008417 -0.000002397 -0.000067831 48 1 0.000000946 -0.000042905 -0.000000340 49 6 -0.000049167 0.000038017 0.000015493 50 6 -0.000096442 0.000079374 0.000014700 51 1 -0.000006151 0.000016526 -0.000004360 52 1 0.000071829 -0.000103074 0.000019271 53 1 0.000059446 0.000008219 0.000021009 54 6 0.000040655 -0.000082785 -0.000002293 55 1 -0.000019356 0.000031149 -0.000041279 56 6 0.000038484 -0.000038149 0.000079393 57 1 0.000052324 0.000041094 -0.000009986 58 1 -0.000017707 -0.000020576 -0.000059595 59 17 -0.000132376 -0.000024977 0.000063967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324476 RMS 0.000190753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt319 Step number 1 out of a maximum of 20 Point Number: 319 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14116 NET REACTION COORDINATE UP TO THIS POINT = 44.56866 # OF POINTS ALONG THE PATH = 319 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.108410 0.083644 0.114208 2 6 0 -2.604228 0.221859 -0.615729 3 6 0 -2.108642 -1.130857 -0.517226 4 6 0 -2.738596 -2.147895 -1.358223 5 6 0 -4.170723 -2.330165 -0.724233 6 6 0 -4.882854 -0.996238 -0.645633 7 1 0 -2.894917 0.427247 -1.651614 8 1 0 -2.874571 -1.796901 -2.384258 9 1 0 -2.202582 -3.098592 -1.349608 10 1 0 -4.702861 -3.037554 -1.364877 11 1 0 -4.076349 -2.800361 0.258159 12 1 0 -5.100865 -0.636688 -1.658250 13 6 0 -4.802841 1.433543 -0.071697 14 1 0 -4.801277 1.759196 -1.115052 15 1 0 -5.844241 1.308854 0.241504 16 1 0 -4.367178 2.219260 0.546400 17 6 0 -3.993770 -0.227990 1.604594 18 1 0 -3.392719 0.517909 2.130040 19 1 0 -4.998008 -0.204009 2.035479 20 1 0 -3.574507 -1.214189 1.817846 21 6 0 -1.138542 -1.564993 0.496932 22 1 0 -0.176825 -1.661167 -0.034518 23 1 0 -0.991814 -0.859585 1.312230 24 1 0 -1.364224 -2.568535 0.868522 25 6 0 -1.738607 1.355507 -0.072396 26 1 0 -2.335707 2.268632 -0.074280 27 1 0 -1.450538 1.182949 0.968249 28 6 0 -0.478418 1.588009 -0.924726 29 1 0 0.164851 0.703236 -0.889884 30 1 0 -0.780724 1.707992 -1.973349 31 6 0 1.396697 2.772645 0.257307 32 1 0 1.873211 3.724605 0.490006 33 6 0 0.289046 2.817189 -0.498393 34 6 0 -0.264652 4.125733 -0.992461 35 1 0 -1.303116 4.280378 -0.676389 36 1 0 0.318552 4.972179 -0.625883 37 1 0 -0.260132 4.162839 -2.088038 38 6 0 2.107527 1.572202 0.803171 39 1 0 1.517100 0.658047 0.680162 40 7 0 -7.911346 -0.874224 1.061654 41 1 0 -8.576474 -0.892418 0.294023 42 1 0 -8.065125 -1.723453 1.592795 43 1 0 -8.195821 -0.107927 1.665134 44 1 0 -5.850972 -1.114359 -0.135615 45 1 0 2.243536 1.708372 1.882819 46 6 0 3.484277 1.369707 0.139338 47 1 0 3.341418 1.243596 -0.938159 48 1 0 4.070190 2.288655 0.271003 49 6 0 4.268138 0.205152 0.691480 50 6 0 4.722066 0.340928 2.117564 51 1 0 3.881258 0.267088 2.816210 52 1 0 5.457140 -0.409406 2.407460 53 1 0 5.176078 1.324516 2.275184 54 6 0 4.531375 -0.849118 -0.098686 55 1 0 4.187931 -0.816832 -1.131124 56 6 0 5.295367 -2.071703 0.264116 57 1 0 4.756764 -2.977721 -0.017415 58 1 0 5.543367 -2.129265 1.321621 59 17 0 6.863823 -2.153590 -0.638438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3693435 0.0815636 0.0720206 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.9579475798 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000084 0.000033 0.000013 Rot= 1.000000 -0.000045 -0.000013 -0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96724890 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13741581D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75098752D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134231 0.000171878 0.000127654 2 6 -0.000081047 0.000434982 0.000023124 3 6 0.000332498 -0.000372898 0.000012175 4 6 0.000017515 -0.000098230 -0.000177019 5 6 -0.000070973 0.000114017 -0.000340932 6 6 -0.000177125 -0.000292779 0.000380878 7 1 -0.000024772 -0.000010609 -0.000003685 8 1 -0.000004255 -0.000065203 0.000087774 9 1 -0.000041062 0.000099483 0.000050566 10 1 0.000002783 0.000011331 0.000010981 11 1 0.000048049 -0.000060441 0.000214051 12 1 -0.000101614 0.000051129 -0.000185644 13 6 -0.000216742 -0.000269742 0.000030062 14 1 -0.000015814 -0.000015276 0.000032563 15 1 0.000251539 0.000063809 -0.000116467 16 1 0.000046089 0.000087009 0.000060682 17 6 0.000216322 -0.000071662 0.000046400 18 1 -0.000103895 -0.000027786 -0.000102121 19 1 -0.000051790 -0.000012031 -0.000002893 20 1 -0.000043422 0.000058459 0.000019079 21 6 -0.000090564 -0.000007283 -0.000147892 22 1 -0.000044218 0.000029684 0.000019391 23 1 0.000002449 -0.000008137 0.000027663 24 1 0.000024553 0.000024318 0.000036455 25 6 0.000056776 -0.000039084 -0.000008957 26 1 -0.000061879 0.000021008 0.000016172 27 1 -0.000016238 0.000018404 -0.000005465 28 6 0.000031344 -0.000112259 -0.000079128 29 1 -0.000044448 0.000029697 -0.000005721 30 1 0.000011090 0.000003267 0.000046846 31 6 0.000082971 0.000052880 0.000011134 32 1 0.000004487 -0.000014021 0.000015027 33 6 -0.000018919 -0.000002546 -0.000009560 34 6 -0.000181919 0.000195545 -0.000109652 35 1 0.000159376 -0.000011608 -0.000048226 36 1 -0.000059703 -0.000118516 0.000018499 37 1 0.000020278 0.000036474 0.000081586 38 6 0.000050988 0.000026643 0.000061437 39 1 -0.000015880 -0.000034661 0.000013985 40 7 -0.000617702 0.001849548 -0.000442141 41 1 0.000508844 -0.000010826 0.000619680 42 1 -0.000185710 -0.001197959 0.000547554 43 1 0.000327262 -0.000670640 -0.000686256 44 1 0.000269867 0.000171142 -0.000148683 45 1 -0.000014348 -0.000050735 -0.000062432 46 6 -0.000039708 -0.000078489 -0.000015951 47 1 -0.000005484 0.000040171 -0.000011278 48 1 0.000073764 0.000083783 -0.000010605 49 6 0.000009634 -0.000058689 0.000004061 50 6 -0.000057015 -0.000059434 0.000015346 51 1 0.000024082 0.000008892 -0.000019735 52 1 -0.000022784 -0.000022777 -0.000014902 53 1 0.000063183 0.000034405 -0.000005504 54 6 -0.000065414 0.000097543 0.000093155 55 1 0.000017307 0.000012451 -0.000004073 56 6 -0.000044407 0.000017612 -0.000052210 57 1 -0.000017803 -0.000027596 -0.000020764 58 1 0.000040796 0.000008145 0.000060089 59 17 -0.000022965 -0.000031792 0.000053825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849548 RMS 0.000228634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt320 Step number 1 out of a maximum of 20 Point Number: 320 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14151 NET REACTION COORDINATE UP TO THIS POINT = 44.71017 # OF POINTS ALONG THE PATH = 320 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.107368 0.082179 0.115837 2 6 0 -2.604511 0.222601 -0.616540 3 6 0 -2.107374 -1.131144 -0.521752 4 6 0 -2.738842 -2.146896 -1.363472 5 6 0 -4.170107 -2.330220 -0.727828 6 6 0 -4.882710 -0.997003 -0.644372 7 1 0 -2.897331 0.429619 -1.651557 8 1 0 -2.876434 -1.794938 -2.388641 9 1 0 -2.203183 -3.097373 -1.356453 10 1 0 -4.702835 -3.036355 -1.369339 11 1 0 -4.073525 -2.802577 0.253813 12 1 0 -5.104916 -0.635315 -1.656198 13 6 0 -4.802764 1.431548 -0.066647 14 1 0 -4.804645 1.758236 -1.109616 15 1 0 -5.842662 1.306810 0.249640 16 1 0 -4.365235 2.216985 0.550995 17 6 0 -3.989439 -0.232605 1.605306 18 1 0 -3.388916 0.513119 2.130953 19 1 0 -4.993199 -0.211768 2.038012 20 1 0 -3.568318 -1.218511 1.815793 21 6 0 -1.136194 -1.566605 0.490300 22 1 0 -0.175051 -1.660465 -0.042672 23 1 0 -0.988940 -0.863034 1.307084 24 1 0 -1.360398 -2.571196 0.860147 25 6 0 -1.738082 1.355393 -0.072851 26 1 0 -2.335755 2.268433 -0.072769 27 1 0 -1.449128 1.181689 0.967350 28 6 0 -0.478827 1.588789 -0.926404 29 1 0 0.164671 0.704324 -0.892884 30 1 0 -0.782421 1.709458 -1.974482 31 6 0 1.396587 2.773965 0.255366 32 1 0 1.873419 3.725827 0.487542 33 6 0 0.288706 2.818284 -0.500443 34 6 0 -0.265551 4.126972 -0.994431 35 1 0 -1.301044 4.284543 -0.671773 36 1 0 0.321613 4.972520 -0.632855 37 1 0 -0.267574 4.162469 -2.089847 38 6 0 2.106752 1.573414 0.802102 39 1 0 1.516135 0.659320 0.678765 40 7 0 -7.909100 -0.869907 1.068271 41 1 0 -8.571419 -0.883814 0.300295 42 1 0 -8.063608 -1.725930 1.594004 43 1 0 -8.191989 -0.107588 1.673590 44 1 0 -5.848836 -1.114829 -0.132178 45 1 0 2.241494 1.709267 1.881643 46 6 0 3.484026 1.370332 0.139467 47 1 0 3.341898 1.244346 -0.938154 48 1 0 4.070375 2.289328 0.271060 49 6 0 4.266773 0.205455 0.692608 50 6 0 4.718904 0.340774 2.119122 51 1 0 3.877277 0.267654 2.816657 52 1 0 5.453031 -0.409972 2.409939 53 1 0 5.173240 1.324187 2.277211 54 6 0 4.530212 -0.848735 -0.097318 55 1 0 4.187853 -0.816170 -1.130034 56 6 0 5.293631 -2.071573 0.265893 57 1 0 4.754840 -2.977510 -0.015635 58 1 0 5.541397 -2.128657 1.323635 59 17 0 6.862768 -2.154423 -0.635713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3690804 0.0815960 0.0720479 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1944.9689283055 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000057 -0.000010 -0.000044 Rot= 1.000000 -0.000055 -0.000010 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96725084 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13663821D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75050882D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135298 -0.000079849 -0.000019031 2 6 0.000087752 -0.000327124 -0.000010141 3 6 -0.000278142 0.000304159 -0.000098538 4 6 -0.000008813 0.000174993 0.000044998 5 6 -0.000029161 -0.000052806 0.000079065 6 6 0.000027628 0.000172536 -0.000314857 7 1 0.000027031 -0.000019611 0.000018039 8 1 0.000013698 0.000044544 -0.000087507 9 1 0.000076571 -0.000120672 0.000010040 10 1 -0.000026083 -0.000001938 0.000051471 11 1 -0.000024453 0.000011303 -0.000057949 12 1 0.000127566 -0.000089856 0.000255936 13 6 0.000091030 0.000078961 0.000142306 14 1 0.000017918 -0.000005384 -0.000005432 15 1 -0.000086032 -0.000019694 -0.000010503 16 1 -0.000030950 -0.000026117 -0.000055214 17 6 -0.000107533 -0.000129002 -0.000004989 18 1 -0.000010979 0.000094945 0.000029927 19 1 0.000070036 0.000047413 -0.000040120 20 1 0.000013018 0.000013481 -0.000005207 21 6 0.000051054 -0.000078366 -0.000073448 22 1 -0.000024317 -0.000004050 0.000046486 23 1 -0.000004900 0.000039088 0.000007652 24 1 0.000037437 0.000049781 -0.000017412 25 6 -0.000073366 0.000055531 -0.000001351 26 1 0.000079431 -0.000065265 -0.000019412 27 1 0.000016284 -0.000002258 0.000000774 28 6 -0.000041699 0.000102366 0.000011620 29 1 0.000018936 -0.000042297 0.000012929 30 1 0.000003894 -0.000010592 -0.000001600 31 6 -0.000147612 -0.000028981 -0.000136812 32 1 0.000009754 0.000018920 0.000021822 33 6 0.000106096 0.000019000 0.000015663 34 6 0.000131455 -0.000025211 0.000033920 35 1 -0.000157626 -0.000004841 -0.000008424 36 1 0.000029363 0.000027137 0.000071663 37 1 0.000020966 -0.000015831 -0.000032779 38 6 -0.000019939 -0.000017704 -0.000147496 39 1 0.000007290 0.000008649 -0.000018574 40 7 0.000544980 -0.001928403 0.000397185 41 1 -0.000404123 0.000021931 -0.000469264 42 1 0.000170386 0.001299370 -0.000588130 43 1 -0.000277276 0.000577137 0.000697953 44 1 -0.000128961 -0.000089665 0.000064837 45 1 0.000039837 0.000022676 0.000119328 46 6 -0.000004692 0.000076275 0.000015901 47 1 0.000003892 -0.000005683 0.000000650 48 1 -0.000013491 -0.000059191 0.000025906 49 6 -0.000079321 0.000065910 -0.000023656 50 6 -0.000006780 0.000081330 0.000015905 51 1 -0.000042306 -0.000009484 0.000026776 52 1 0.000027578 -0.000062159 0.000006741 53 1 0.000073622 0.000002894 0.000008912 54 6 0.000049177 -0.000065983 -0.000021537 55 1 0.000001592 0.000016037 -0.000049933 56 6 0.000018257 0.000017214 0.000069463 57 1 -0.000000007 -0.000015756 -0.000004712 58 1 -0.000006930 -0.000028297 -0.000039687 59 17 -0.000093337 -0.000011513 0.000059847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928403 RMS 0.000219627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt321 Step number 1 out of a maximum of 20 Point Number: 321 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13959 NET REACTION COORDINATE UP TO THIS POINT = 44.84976 # OF POINTS ALONG THE PATH = 321 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.105808 0.080782 0.117295 2 6 0 -2.604444 0.222985 -0.617635 3 6 0 -2.107347 -1.129902 -0.525914 4 6 0 -2.739512 -2.144319 -1.368488 5 6 0 -4.169345 -2.330310 -0.729639 6 6 0 -4.882041 -0.997376 -0.643530 7 1 0 -2.899348 0.431928 -1.651723 8 1 0 -2.879631 -1.789814 -2.392895 9 1 0 -2.202454 -3.094591 -1.365386 10 1 0 -4.703576 -3.035844 -1.370398 11 1 0 -4.069741 -2.804200 0.250988 12 1 0 -5.103766 -0.634596 -1.654059 13 6 0 -4.801842 1.430183 -0.061270 14 1 0 -4.807759 1.757750 -1.104054 15 1 0 -5.840776 1.304853 0.258777 16 1 0 -4.362122 2.214862 0.555664 17 6 0 -3.985364 -0.236413 1.605877 18 1 0 -3.386391 0.510516 2.131812 19 1 0 -4.988378 -0.219058 2.040025 20 1 0 -3.560548 -1.221392 1.813974 21 6 0 -1.133281 -1.567066 0.483142 22 1 0 -0.173367 -1.660016 -0.052204 23 1 0 -0.984229 -0.864575 1.300493 24 1 0 -1.356408 -2.572339 0.851671 25 6 0 -1.737427 1.355219 -0.073622 26 1 0 -2.334608 2.268228 -0.071330 27 1 0 -1.446433 1.179782 0.965777 28 6 0 -0.479626 1.590056 -0.928831 29 1 0 0.164234 0.705617 -0.897311 30 1 0 -0.784765 1.711808 -1.976367 31 6 0 1.395719 2.774422 0.253337 32 1 0 1.872395 3.726239 0.486454 33 6 0 0.288085 2.819231 -0.502363 34 6 0 -0.265997 4.128067 -0.995770 35 1 0 -1.303833 4.283156 -0.677960 36 1 0 0.318117 4.973861 -0.629832 37 1 0 -0.263418 4.165365 -2.091204 38 6 0 2.105355 1.573604 0.800076 39 1 0 1.514809 0.659700 0.675453 40 7 0 -7.905214 -0.868911 1.073951 41 1 0 -8.572766 -0.877256 0.308627 42 1 0 -8.060076 -1.722151 1.597990 43 1 0 -8.184342 -0.107352 1.686170 44 1 0 -5.847964 -1.116831 -0.130979 45 1 0 2.238945 1.709266 1.880131 46 6 0 3.483575 1.370739 0.139509 47 1 0 3.343362 1.245033 -0.938255 48 1 0 4.069686 2.289389 0.272666 49 6 0 4.265238 0.205737 0.693592 50 6 0 4.715542 0.341268 2.120854 51 1 0 3.872697 0.267763 2.817236 52 1 0 5.449186 -0.409567 2.412774 53 1 0 5.169662 1.324612 2.279706 54 6 0 4.529515 -0.848805 -0.095807 55 1 0 4.188675 -0.816451 -1.129105 56 6 0 5.292155 -2.071690 0.268675 57 1 0 4.752969 -2.977755 -0.012086 58 1 0 5.539767 -2.128330 1.326393 59 17 0 6.860925 -2.155492 -0.633161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688778 0.0816418 0.0720873 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.1707574336 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000102 0.000041 -0.000002 Rot= 1.000000 -0.000049 -0.000013 -0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96725366 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13676280D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75103514D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070253 -0.000142030 0.000021721 2 6 -0.000064793 0.000278781 -0.000041215 3 6 0.000250037 -0.000266421 -0.000058870 4 6 -0.000045382 -0.000156254 -0.000234472 5 6 0.000191202 -0.000027004 0.000007828 6 6 0.000100830 -0.000078090 0.000272713 7 1 0.000021433 -0.000032485 0.000049164 8 1 0.000008360 -0.000065746 0.000178292 9 1 -0.000097410 0.000153508 0.000058991 10 1 0.000012220 -0.000041570 -0.000045998 11 1 -0.000059540 0.000081526 -0.000039164 12 1 -0.000112170 0.000088667 -0.000265397 13 6 -0.000125002 0.000058444 0.000063469 14 1 0.000034922 0.000006998 0.000068299 15 1 0.000058517 -0.000000190 -0.000062027 16 1 -0.000029109 0.000016277 -0.000058812 17 6 0.000180628 -0.000134076 0.000058535 18 1 -0.000019512 0.000015344 0.000029082 19 1 -0.000034818 0.000019154 -0.000026292 20 1 -0.000066093 0.000097277 0.000021412 21 6 -0.000061623 -0.000004955 -0.000195814 22 1 -0.000057803 0.000018617 0.000027202 23 1 -0.000001185 0.000002581 0.000054254 24 1 0.000015669 0.000049942 0.000026649 25 6 0.000087059 -0.000090732 0.000036269 26 1 -0.000069578 0.000059192 0.000011084 27 1 -0.000025647 0.000026516 -0.000024549 28 6 0.000031567 -0.000017359 -0.000045768 29 1 -0.000017599 0.000032879 -0.000000341 30 1 0.000007023 -0.000002334 0.000017983 31 6 0.000084087 0.000045239 0.000057384 32 1 -0.000002008 -0.000035935 -0.000001261 33 6 -0.000100276 -0.000002340 -0.000073401 34 6 -0.000181898 0.000004484 -0.000029181 35 1 0.000131914 -0.000033119 -0.000027764 36 1 0.000010425 0.000024603 0.000043843 37 1 0.000051756 0.000029935 0.000002507 38 6 0.000016252 0.000053617 0.000065725 39 1 0.000005260 -0.000024052 0.000008556 40 7 -0.000417569 0.002094156 -0.000111903 41 1 0.000339130 -0.000025336 0.000486142 42 1 -0.000231257 -0.001368177 0.000535357 43 1 0.000343279 -0.000734665 -0.000861468 44 1 -0.000027807 0.000061766 0.000019961 45 1 -0.000018495 -0.000042888 -0.000082168 46 6 -0.000057859 -0.000007704 0.000038635 47 1 -0.000018071 0.000005710 -0.000090088 48 1 0.000054852 0.000067748 0.000011008 49 6 0.000027414 -0.000066882 0.000012546 50 6 -0.000147741 -0.000045231 0.000036688 51 1 0.000076802 0.000028451 -0.000054196 52 1 0.000024578 -0.000049131 -0.000007860 53 1 0.000061234 0.000024926 0.000002085 54 6 -0.000039047 0.000081107 0.000066626 55 1 0.000000529 0.000022527 -0.000001024 56 6 -0.000039671 -0.000060451 -0.000013910 57 1 0.000021586 0.000041246 -0.000011353 58 1 0.000021197 0.000008913 0.000015593 59 17 -0.000030543 -0.000044976 0.000058690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094156 RMS 0.000232657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt322 Step number 1 out of a maximum of 20 Point Number: 322 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13961 NET REACTION COORDINATE UP TO THIS POINT = 44.98937 # OF POINTS ALONG THE PATH = 322 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.104737 0.079802 0.118354 2 6 0 -2.604312 0.223321 -0.618494 3 6 0 -2.106297 -1.130232 -0.529102 4 6 0 -2.739989 -2.144179 -1.371257 5 6 0 -4.168795 -2.330207 -0.731568 6 6 0 -4.881848 -0.997396 -0.642788 7 1 0 -2.900444 0.433328 -1.651871 8 1 0 -2.881173 -1.789213 -2.394916 9 1 0 -2.203670 -3.094266 -1.368631 10 1 0 -4.703168 -3.034879 -1.373566 11 1 0 -4.069996 -2.804664 0.248200 12 1 0 -5.106852 -0.632999 -1.652970 13 6 0 -4.801955 1.429634 -0.057403 14 1 0 -4.808568 1.758899 -1.099461 15 1 0 -5.840439 1.303496 0.263841 16 1 0 -4.361591 2.213605 0.559739 17 6 0 -3.982256 -0.239173 1.606658 18 1 0 -3.385868 0.508847 2.134007 19 1 0 -4.985396 -0.226159 2.041045 20 1 0 -3.554235 -1.222861 1.813421 21 6 0 -1.131563 -1.568093 0.478356 22 1 0 -0.173371 -1.665084 -0.059262 23 1 0 -0.978311 -0.865363 1.294727 24 1 0 -1.356882 -2.572085 0.848795 25 6 0 -1.736542 1.354622 -0.073967 26 1 0 -2.334447 2.267578 -0.068178 27 1 0 -1.443603 1.177298 0.964487 28 6 0 -0.480587 1.591583 -0.931554 29 1 0 0.163509 0.707229 -0.903988 30 1 0 -0.788370 1.716064 -1.978072 31 6 0 1.394208 2.774507 0.253473 32 1 0 1.870340 3.726010 0.488469 33 6 0 0.287206 2.819924 -0.503452 34 6 0 -0.265152 4.128941 -0.998295 35 1 0 -1.311792 4.272680 -0.706414 36 1 0 0.302663 4.975838 -0.609184 37 1 0 -0.233816 4.177134 -2.092962 38 6 0 2.103720 1.572913 0.798674 39 1 0 1.513864 0.659012 0.670610 40 7 0 -7.903881 -0.866152 1.079269 41 1 0 -8.567214 -0.870249 0.311894 42 1 0 -8.061788 -1.726799 1.596965 43 1 0 -8.182727 -0.108134 1.691362 44 1 0 -5.846752 -1.117414 -0.127513 45 1 0 2.235118 1.705690 1.879000 46 6 0 3.483211 1.371560 0.140088 47 1 0 3.344668 1.246585 -0.938260 48 1 0 4.068695 2.290511 0.275070 49 6 0 4.264588 0.206208 0.694449 50 6 0 4.713816 0.341114 2.121952 51 1 0 3.870854 0.266972 2.817701 52 1 0 5.447990 -0.409304 2.413866 53 1 0 5.167096 1.324795 2.281583 54 6 0 4.529060 -0.848114 -0.094984 55 1 0 4.188816 -0.815360 -1.128419 56 6 0 5.291103 -2.071363 0.269764 57 1 0 4.751577 -2.977038 -0.011189 58 1 0 5.538278 -2.127882 1.327686 59 17 0 6.860335 -2.156072 -0.631369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686895 0.0816618 0.0721059 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.1540309358 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.20D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000031 -0.000020 -0.000066 Rot= 1.000000 -0.000050 0.000001 -0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96725383 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13787380D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75061554D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022569 0.000145397 0.000053053 2 6 0.000038489 -0.000199267 0.000075662 3 6 -0.000230454 0.000240346 -0.000056027 4 6 0.000025880 0.000175190 0.000032406 5 6 -0.000284332 0.000135646 -0.000354895 6 6 -0.000247231 0.000012230 -0.000031408 7 1 -0.000004233 -0.000005078 -0.000035490 8 1 0.000007322 -0.000002516 -0.000092909 9 1 0.000102289 -0.000136219 -0.000007152 10 1 0.000009509 0.000051311 0.000108090 11 1 0.000102273 -0.000148528 0.000261400 12 1 0.000082277 -0.000095073 0.000252477 13 6 0.000072753 -0.000199859 0.000127211 14 1 -0.000031829 -0.000010662 -0.000061673 15 1 0.000083661 -0.000009963 -0.000089163 16 1 -0.000000818 0.000049634 0.000048190 17 6 -0.000021992 -0.000082032 0.000005196 18 1 -0.000006483 0.000033237 -0.000050033 19 1 0.000036009 0.000051695 -0.000051856 20 1 -0.000014268 -0.000015707 0.000002187 21 6 0.000135361 -0.000031189 -0.000084469 22 1 0.000001611 0.000000167 0.000042709 23 1 -0.000036472 0.000029592 -0.000003571 24 1 0.000023463 -0.000057052 0.000030977 25 6 -0.000040614 0.000085391 -0.000023476 26 1 0.000104136 -0.000097342 -0.000027441 27 1 0.000011744 -0.000000567 0.000001348 28 6 -0.000082069 0.000010192 -0.000107964 29 1 -0.000012436 -0.000017961 0.000028406 30 1 0.000029227 -0.000012423 0.000052564 31 6 -0.000115508 -0.000038761 -0.000067481 32 1 0.000012542 0.000034067 0.000015934 33 6 0.000083094 0.000054497 0.000033165 34 6 0.000211287 0.000208270 0.000024903 35 1 -0.000045122 -0.000018263 0.000036714 36 1 -0.000060317 -0.000077694 -0.000072755 37 1 -0.000043208 -0.000041592 0.000035645 38 6 -0.000033712 -0.000068327 -0.000140095 39 1 -0.000007655 -0.000016746 0.000013762 40 7 0.000473481 -0.002356500 0.000175102 41 1 -0.000323771 0.000047200 -0.000423354 42 1 0.000223661 0.001580612 -0.000625055 43 1 -0.000336652 0.000693124 0.000914221 44 1 0.000190762 0.000024976 -0.000173737 45 1 0.000034879 0.000010798 0.000136359 46 6 -0.000031021 0.000003400 -0.000058047 47 1 0.000014359 0.000044878 0.000089289 48 1 0.000010666 -0.000017791 -0.000009384 49 6 -0.000095242 0.000080385 -0.000022475 50 6 0.000054734 0.000060611 0.000016873 51 1 -0.000058055 -0.000016031 0.000051344 52 1 -0.000019396 -0.000021194 -0.000009201 53 1 0.000067177 -0.000017454 -0.000002313 54 6 0.000024152 -0.000021466 0.000000841 55 1 0.000002500 0.000010153 -0.000033938 56 6 0.000004591 0.000030231 0.000044228 57 1 0.000001591 -0.000024718 -0.000017950 58 1 0.000004612 -0.000011634 -0.000050317 59 17 -0.000074636 -0.000033623 0.000073372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356500 RMS 0.000257364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt323 Step number 1 out of a maximum of 20 Point Number: 323 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14210 NET REACTION COORDINATE UP TO THIS POINT = 45.13146 # OF POINTS ALONG THE PATH = 323 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.104007 0.080088 0.119435 2 6 0 -2.603723 0.223147 -0.618373 3 6 0 -2.106407 -1.129948 -0.529230 4 6 0 -2.740661 -2.143851 -1.371327 5 6 0 -4.169616 -2.329677 -0.730960 6 6 0 -4.881592 -0.996799 -0.641844 7 1 0 -2.900763 0.433214 -1.651633 8 1 0 -2.881415 -1.789422 -2.395422 9 1 0 -2.204050 -3.094215 -1.368652 10 1 0 -4.705413 -3.034401 -1.371094 11 1 0 -4.067654 -2.804814 0.249589 12 1 0 -5.105013 -0.632533 -1.651824 13 6 0 -4.798968 1.430066 -0.056325 14 1 0 -4.800647 1.762769 -1.097452 15 1 0 -5.838839 1.303733 0.258759 16 1 0 -4.361523 2.212039 0.566111 17 6 0 -3.981016 -0.239114 1.607244 18 1 0 -3.381485 0.507266 2.133235 19 1 0 -4.983722 -0.222043 2.042053 20 1 0 -3.556106 -1.224129 1.813831 21 6 0 -1.130077 -1.568551 0.477064 22 1 0 -0.173366 -1.670426 -0.062077 23 1 0 -0.973238 -0.864359 1.291549 24 1 0 -1.357750 -2.571219 0.850347 25 6 0 -1.735121 1.354411 -0.074739 26 1 0 -2.332530 2.267296 -0.067055 27 1 0 -1.439983 1.176077 0.962948 28 6 0 -0.480549 1.592390 -0.934025 29 1 0 0.163307 0.707716 -0.908697 30 1 0 -0.789491 1.718989 -1.979804 31 6 0 1.392183 2.773980 0.256220 32 1 0 1.866985 3.725399 0.494723 33 6 0 0.287156 2.820327 -0.503344 34 6 0 -0.262218 4.129830 -1.000579 35 1 0 -1.319837 4.260969 -0.738562 36 1 0 0.287331 4.977886 -0.586611 37 1 0 -0.198970 4.188232 -2.094579 38 6 0 2.101769 1.571508 0.799559 39 1 0 1.512185 0.657546 0.669707 40 7 0 -7.902536 -0.869473 1.078702 41 1 0 -8.567642 -0.869935 0.311382 42 1 0 -8.060158 -1.726874 1.594855 43 1 0 -8.182601 -0.113135 1.697488 44 1 0 -5.846632 -1.116078 -0.129089 45 1 0 2.233282 1.702054 1.880420 46 6 0 3.481530 1.372278 0.140625 47 1 0 3.343305 1.249255 -0.937599 48 1 0 4.066353 2.291463 0.276905 49 6 0 4.263336 0.206880 0.693822 50 6 0 4.714183 0.341345 2.121133 51 1 0 3.872005 0.265892 2.818071 52 1 0 5.449027 -0.408748 2.411495 53 1 0 5.167402 1.324960 2.280517 54 6 0 4.527606 -0.847283 -0.095974 55 1 0 4.187299 -0.814314 -1.129378 56 6 0 5.289053 -2.070810 0.268755 57 1 0 4.749700 -2.976242 -0.013267 58 1 0 5.535071 -2.127926 1.326722 59 17 0 6.859185 -2.156408 -0.630256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3686241 0.0816951 0.0721306 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.2897338065 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000118 0.000006 -0.000056 Rot= 1.000000 -0.000036 0.000007 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96724001 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13986073D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75100369D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186484 -0.000230494 -0.000145026 2 6 0.000082006 0.000129150 -0.000068277 3 6 0.000154790 -0.000192031 -0.000095948 4 6 -0.000020228 -0.000102934 -0.000033908 5 6 0.000363973 -0.000248405 0.000515911 6 6 0.000312807 0.000164088 -0.000156203 7 1 0.000006820 -0.000035531 0.000067840 8 1 -0.000009448 0.000023894 0.000035064 9 1 -0.000049228 0.000065279 0.000013449 10 1 -0.000003556 -0.000091761 -0.000095176 11 1 -0.000197026 0.000259830 -0.000418171 12 1 0.000002165 0.000057854 -0.000103854 13 6 0.000057629 0.000358262 0.000131164 14 1 0.000019482 -0.000039883 0.000029478 15 1 -0.000217866 -0.000021467 0.000064788 16 1 -0.000072178 -0.000095297 -0.000169362 17 6 0.000044282 -0.000005257 0.000019147 18 1 -0.000007055 0.000034041 0.000033539 19 1 -0.000038533 0.000004604 0.000066395 20 1 -0.000018278 -0.000030731 0.000010730 21 6 -0.000115153 -0.000024021 -0.000088636 22 1 0.000003325 0.000047280 -0.000010403 23 1 -0.000036388 -0.000042180 -0.000011454 24 1 0.000012729 0.000069814 -0.000003664 25 6 0.000045845 -0.000141078 0.000025768 26 1 -0.000056849 0.000059914 0.000000069 27 1 -0.000020999 0.000029670 -0.000013583 28 6 0.000057346 0.000103363 -0.000012948 29 1 0.000010256 0.000034446 0.000009797 30 1 0.000000756 0.000000359 -0.000020848 31 6 -0.000065463 -0.000013849 0.000086771 32 1 0.000007333 -0.000029997 -0.000025118 33 6 -0.000051656 -0.000055983 -0.000076512 34 6 -0.000360495 0.000423028 -0.000271465 35 1 0.000916440 -0.000012896 -0.000143931 36 1 -0.000343128 -0.000391893 -0.000341765 37 1 -0.000164645 -0.000014452 0.000774945 38 6 -0.000033556 -0.000023393 0.000022868 39 1 0.000048299 0.000045088 -0.000012463 40 7 -0.000393625 0.002392525 0.000174613 41 1 0.000224417 -0.000032884 0.000439365 42 1 -0.000240455 -0.001504633 0.000518017 43 1 0.000434777 -0.000883621 -0.001095974 44 1 -0.000349367 -0.000040357 0.000312587 45 1 -0.000004466 0.000011299 -0.000045670 46 6 -0.000045415 0.000079960 0.000184790 47 1 -0.000029186 -0.000053376 -0.000149981 48 1 -0.000010292 -0.000015219 0.000031330 49 6 0.000068687 -0.000008671 0.000056187 50 6 -0.000205821 0.000001799 -0.000048275 51 1 0.000066082 0.000051237 -0.000045905 52 1 0.000067512 -0.000109417 0.000020099 53 1 0.000046234 0.000054505 0.000031005 54 6 -0.000014401 0.000046076 -0.000008243 55 1 -0.000017445 0.000016503 -0.000034979 56 6 -0.000021477 -0.000044469 -0.000008521 57 1 -0.000045172 -0.000014948 0.000003660 58 1 0.000005600 -0.000024338 0.000078816 59 17 0.000012777 0.000011598 -0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392525 RMS 0.000292035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt324 Step number 1 out of a maximum of 20 Point Number: 324 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13580 NET REACTION COORDINATE UP TO THIS POINT = 45.26726 # OF POINTS ALONG THE PATH = 324 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.103055 0.079506 0.119471 2 6 0 -2.603343 0.223301 -0.619129 3 6 0 -2.105757 -1.129937 -0.530740 4 6 0 -2.740087 -2.143341 -1.373219 5 6 0 -4.168636 -2.329720 -0.732615 6 6 0 -4.881057 -0.996894 -0.642043 7 1 0 -2.900748 0.433826 -1.652111 8 1 0 -2.881493 -1.788083 -2.396832 9 1 0 -2.203568 -3.093578 -1.371288 10 1 0 -4.704155 -3.033852 -1.373923 11 1 0 -4.067647 -2.805396 0.247098 12 1 0 -5.105889 -0.631720 -1.651566 13 6 0 -4.799082 1.429674 -0.054742 14 1 0 -4.803385 1.761872 -1.095970 15 1 0 -5.838248 1.302904 0.263030 16 1 0 -4.360429 2.211980 0.565981 17 6 0 -3.979603 -0.240638 1.607227 18 1 0 -3.378337 0.504107 2.133751 19 1 0 -4.981916 -0.221758 2.042795 20 1 0 -3.556676 -1.226579 1.812978 21 6 0 -1.129938 -1.568520 0.475686 22 1 0 -0.171978 -1.664563 -0.062245 23 1 0 -0.976764 -0.866318 1.292642 24 1 0 -1.354460 -2.573000 0.845497 25 6 0 -1.735034 1.354641 -0.075304 26 1 0 -2.332576 2.267571 -0.069005 27 1 0 -1.441032 1.177121 0.962884 28 6 0 -0.479659 1.591970 -0.933540 29 1 0 0.164560 0.707650 -0.906027 30 1 0 -0.787476 1.716518 -1.979884 31 6 0 1.392896 2.775053 0.254737 32 1 0 1.868705 3.726532 0.490725 33 6 0 0.287725 2.820533 -0.504625 34 6 0 -0.263380 4.129687 -1.000507 35 1 0 -1.308924 4.275613 -0.705783 36 1 0 0.306791 4.976147 -0.615014 37 1 0 -0.235429 4.175400 -2.095181 38 6 0 2.101655 1.573282 0.800424 39 1 0 1.511495 0.659469 0.672782 40 7 0 -7.901002 -0.868926 1.080748 41 1 0 -8.566888 -0.869705 0.314598 42 1 0 -8.057555 -1.728481 1.596534 43 1 0 -8.179836 -0.113030 1.698546 44 1 0 -5.845651 -1.117239 -0.127461 45 1 0 2.233634 1.706197 1.880852 46 6 0 3.480923 1.372216 0.141188 47 1 0 3.342036 1.248164 -0.937026 48 1 0 4.066562 2.291017 0.276348 49 6 0 4.262272 0.206612 0.694561 50 6 0 4.712929 0.340855 2.121862 51 1 0 3.870473 0.267287 2.818467 52 1 0 5.446507 -0.410212 2.413008 53 1 0 5.167613 1.323898 2.280870 54 6 0 4.526530 -0.847389 -0.095310 55 1 0 4.186316 -0.814279 -1.128738 56 6 0 5.287976 -2.070929 0.269401 57 1 0 4.748594 -2.976386 -0.012376 58 1 0 5.534274 -2.127818 1.327370 59 17 0 6.858026 -2.156521 -0.629823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3685305 0.0817201 0.0721513 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.3860602359 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000017 0.000001 0.000036 Rot= 1.000000 -0.000019 -0.000006 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96726338 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13826545D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75153521D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050045 -0.000027280 -0.000057904 2 6 0.000055595 0.000056706 -0.000005101 3 6 -0.000015723 -0.000034205 -0.000064219 4 6 0.000029636 -0.000000453 -0.000000549 5 6 0.000056790 -0.000051004 0.000116328 6 6 0.000055830 0.000038326 -0.000033631 7 1 -0.000009437 -0.000026544 0.000022634 8 1 -0.000000566 0.000014970 -0.000030620 9 1 0.000013575 -0.000017764 -0.000003961 10 1 0.000001761 -0.000021605 -0.000001863 11 1 -0.000056293 0.000066667 -0.000100626 12 1 0.000015792 0.000000947 0.000016175 13 6 0.000049031 0.000057167 0.000056951 14 1 0.000017043 -0.000025236 -0.000007266 15 1 -0.000109728 -0.000019022 0.000018412 16 1 -0.000004671 -0.000007965 -0.000041600 17 6 0.000072972 0.000061514 -0.000008470 18 1 -0.000029355 0.000020833 -0.000044050 19 1 -0.000061014 -0.000014033 0.000048419 20 1 0.000017131 -0.000090897 0.000017330 21 6 -0.000026335 -0.000007402 -0.000015171 22 1 0.000045318 0.000018212 -0.000014990 23 1 -0.000032245 -0.000012710 -0.000032332 24 1 0.000005002 -0.000002179 0.000011765 25 6 0.000004248 -0.000046217 0.000029397 26 1 -0.000017359 0.000002872 -0.000005769 27 1 -0.000014750 0.000017285 -0.000032025 28 6 0.000007795 0.000015371 0.000017080 29 1 0.000005290 0.000026636 0.000007491 30 1 -0.000006614 0.000007465 -0.000011013 31 6 -0.000017717 -0.000022689 -0.000004273 32 1 0.000004643 -0.000003819 0.000003214 33 6 -0.000001879 0.000025055 -0.000049311 34 6 -0.000014649 -0.000068069 0.000013611 35 1 -0.000068082 0.000011760 0.000029913 36 1 0.000077540 0.000098183 0.000043374 37 1 -0.000018213 -0.000017963 -0.000078243 38 6 0.000029493 -0.000002133 -0.000021209 39 1 0.000025565 0.000010020 -0.000010361 40 7 -0.000100611 0.000474800 0.000163551 41 1 0.000052906 -0.000024916 0.000134207 42 1 -0.000061319 -0.000242366 0.000023916 43 1 0.000135531 -0.000241641 -0.000278818 44 1 -0.000077145 0.000030087 0.000066974 45 1 0.000003237 0.000003051 0.000011346 46 6 -0.000034544 0.000009600 0.000047710 47 1 -0.000014042 -0.000005939 -0.000033392 48 1 -0.000001141 0.000000489 0.000023384 49 6 0.000043996 0.000039841 0.000095267 50 6 -0.000129022 0.000062519 -0.000046349 51 1 0.000004095 0.000034137 0.000005290 52 1 0.000048904 -0.000095659 0.000001879 53 1 0.000049193 0.000038980 0.000033925 54 6 0.000007356 -0.000042990 -0.000049548 55 1 -0.000012896 0.000010457 -0.000036880 56 6 0.000011441 -0.000023302 0.000024442 57 1 -0.000047516 -0.000031083 -0.000003749 58 1 -0.000011531 -0.000033764 0.000039904 59 17 -0.000002356 0.000006898 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474800 RMS 0.000065381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt325 Step number 1 out of a maximum of 20 Point Number: 325 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13504 NET REACTION COORDINATE UP TO THIS POINT = 45.40230 # OF POINTS ALONG THE PATH = 325 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.101589 0.077727 0.120502 2 6 0 -2.603105 0.223812 -0.620370 3 6 0 -2.104914 -1.129459 -0.535326 4 6 0 -2.740174 -2.141668 -1.378530 5 6 0 -4.167554 -2.330085 -0.735808 6 6 0 -4.880462 -0.997628 -0.641520 7 1 0 -2.902488 0.436038 -1.652397 8 1 0 -2.883690 -1.784428 -2.401242 9 1 0 -2.203146 -3.091646 -1.379399 10 1 0 -4.703810 -3.033146 -1.377820 11 1 0 -4.065364 -2.807440 0.242609 12 1 0 -5.107356 -0.630659 -1.649945 13 6 0 -4.798851 1.427910 -0.049970 14 1 0 -4.805757 1.761450 -1.090681 15 1 0 -5.837340 1.300088 0.270217 16 1 0 -4.358836 2.209515 0.570623 17 6 0 -3.975374 -0.245260 1.607518 18 1 0 -3.373587 0.498727 2.134565 19 1 0 -4.976981 -0.227881 2.044933 20 1 0 -3.551592 -1.231580 1.810352 21 6 0 -1.127587 -1.569351 0.468933 22 1 0 -0.170066 -1.663284 -0.070464 23 1 0 -0.973926 -0.868786 1.287181 24 1 0 -1.350741 -2.574865 0.836862 25 6 0 -1.734605 1.354646 -0.075822 26 1 0 -2.332505 2.267413 -0.067614 27 1 0 -1.439428 1.175799 0.961753 28 6 0 -0.480325 1.593823 -0.935257 29 1 0 0.164459 0.709829 -0.909492 30 1 0 -0.789592 1.719317 -1.981102 31 6 0 1.392507 2.776412 0.252699 32 1 0 1.868562 3.727733 0.488671 33 6 0 0.287140 2.822254 -0.506300 34 6 0 -0.264385 4.131580 -1.001278 35 1 0 -1.308850 4.278837 -0.702866 36 1 0 0.308090 4.978057 -0.618654 37 1 0 -0.240499 4.175976 -2.096251 38 6 0 2.100657 1.574388 0.798805 39 1 0 1.510558 0.660722 0.670048 40 7 0 -7.897365 -0.866812 1.087522 41 1 0 -8.564587 -0.862477 0.322640 42 1 0 -8.055125 -1.729562 1.598674 43 1 0 -8.173193 -0.113492 1.708691 44 1 0 -5.844077 -1.118967 -0.124826 45 1 0 2.231099 1.706999 1.879470 46 6 0 3.480720 1.372973 0.141628 47 1 0 3.343436 1.249290 -0.936908 48 1 0 4.066418 2.291504 0.278172 49 6 0 4.260826 0.206786 0.695782 50 6 0 4.709554 0.340598 2.123657 51 1 0 3.866225 0.268348 2.819260 52 1 0 5.441839 -0.411482 2.415770 53 1 0 5.165381 1.323030 2.283274 54 6 0 4.525355 -0.847367 -0.093954 55 1 0 4.186304 -0.813864 -1.127802 56 6 0 5.285786 -2.071430 0.271320 57 1 0 4.746141 -2.976567 -0.010840 58 1 0 5.531278 -2.128489 1.329460 59 17 0 6.856484 -2.157571 -0.626980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682064 0.0817641 0.0721851 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.4509658295 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000065 0.000016 -0.000033 Rot= 1.000000 -0.000108 0.000001 -0.000014 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96726721 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13802480D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75183016D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020143 0.000037699 0.000020130 2 6 0.000004814 0.000004491 -0.000014723 3 6 -0.000045824 0.000023980 -0.000025559 4 6 -0.000005278 0.000019382 -0.000032632 5 6 -0.000064732 0.000072618 -0.000104329 6 6 -0.000034679 0.000003926 0.000031599 7 1 -0.000002252 -0.000007553 0.000000220 8 1 0.000007663 -0.000017638 0.000013514 9 1 0.000011948 0.000001827 -0.000002053 10 1 0.000024830 0.000014577 0.000030742 11 1 0.000027684 -0.000029974 0.000067710 12 1 0.000000351 -0.000014086 0.000032904 13 6 0.000021833 -0.000044322 0.000109073 14 1 0.000007602 -0.000006250 -0.000051791 15 1 0.000012541 -0.000008443 -0.000011412 16 1 -0.000022913 0.000001465 -0.000016675 17 6 0.000067391 0.000000571 -0.000027364 18 1 -0.000033136 0.000003158 -0.000055546 19 1 -0.000025829 -0.000007712 0.000019632 20 1 -0.000006512 -0.000007094 0.000022606 21 6 0.000093684 -0.000075087 -0.000040026 22 1 -0.000030649 0.000017191 0.000031071 23 1 -0.000034362 0.000001946 -0.000024178 24 1 0.000017711 0.000023663 0.000004088 25 6 0.000001993 0.000025308 -0.000020911 26 1 -0.000000543 -0.000037287 -0.000001301 27 1 0.000001095 0.000006749 -0.000005146 28 6 -0.000026995 -0.000046829 -0.000020887 29 1 -0.000007926 0.000037896 -0.000001275 30 1 0.000006840 -0.000005940 0.000013478 31 6 0.000038280 -0.000042695 0.000026507 32 1 0.000020323 0.000013203 0.000012802 33 6 -0.000039515 0.000044662 -0.000012970 34 6 -0.000019166 0.000008889 -0.000049518 35 1 0.000013630 -0.000008299 0.000012449 36 1 0.000005303 -0.000019237 -0.000003591 37 1 -0.000010017 0.000018342 0.000021755 38 6 -0.000029590 -0.000007075 -0.000018644 39 1 0.000001440 -0.000002273 0.000003363 40 7 -0.000016243 -0.000401920 -0.000073759 41 1 0.000041126 0.000007391 0.000032205 42 1 0.000026013 0.000266450 -0.000090189 43 1 -0.000022373 0.000091611 0.000176995 44 1 0.000043939 0.000022766 -0.000054451 45 1 0.000001664 -0.000000320 0.000010039 46 6 0.000005927 -0.000007576 -0.000013737 47 1 -0.000002464 0.000012781 0.000011779 48 1 0.000025995 0.000004712 0.000000208 49 6 -0.000022612 0.000004643 0.000025602 50 6 -0.000004482 0.000028101 -0.000023963 51 1 -0.000032647 0.000012091 0.000005957 52 1 0.000007584 -0.000055673 0.000006760 53 1 0.000053114 0.000035459 0.000019900 54 6 -0.000014909 0.000020177 -0.000012806 55 1 0.000001906 0.000011001 -0.000007162 56 6 0.000034956 0.000041660 -0.000000237 57 1 -0.000051953 -0.000049345 -0.000023020 58 1 0.000003277 -0.000030949 0.000042492 59 17 -0.000045002 -0.000006810 0.000034274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401920 RMS 0.000049649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt326 Step number 1 out of a maximum of 20 Point Number: 326 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14030 NET REACTION COORDINATE UP TO THIS POINT = 45.54261 # OF POINTS ALONG THE PATH = 326 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.100417 0.076447 0.121539 2 6 0 -2.603632 0.224689 -0.622124 3 6 0 -2.104575 -1.128514 -0.540254 4 6 0 -2.740708 -2.139483 -1.384323 5 6 0 -4.166684 -2.329840 -0.738741 6 6 0 -4.880191 -0.998160 -0.640687 7 1 0 -2.904966 0.438752 -1.653241 8 1 0 -2.886211 -1.780649 -2.406115 9 1 0 -2.203152 -3.089195 -1.387915 10 1 0 -4.703944 -3.032354 -1.380349 11 1 0 -4.060974 -2.809029 0.238966 12 1 0 -5.109327 -0.629814 -1.648180 13 6 0 -4.798878 1.426080 -0.045593 14 1 0 -4.811162 1.759350 -1.086538 15 1 0 -5.835712 1.298157 0.279902 16 1 0 -4.355882 2.207910 0.572650 17 6 0 -3.970979 -0.248843 1.607638 18 1 0 -3.370898 0.496322 2.134547 19 1 0 -4.972199 -0.235481 2.046612 20 1 0 -3.543909 -1.234202 1.808475 21 6 0 -1.125210 -1.569750 0.461782 22 1 0 -0.167900 -1.660068 -0.078421 23 1 0 -0.972392 -0.871193 1.281991 24 1 0 -1.346100 -2.576748 0.826872 25 6 0 -1.734676 1.354906 -0.076972 26 1 0 -2.332579 2.267587 -0.067741 27 1 0 -1.439062 1.175032 0.960323 28 6 0 -0.480865 1.594763 -0.936539 29 1 0 0.164249 0.711080 -0.911236 30 1 0 -0.790341 1.720373 -1.982233 31 6 0 1.392894 2.777435 0.250173 32 1 0 1.869565 3.728668 0.485481 33 6 0 0.286631 2.823436 -0.507714 34 6 0 -0.266421 4.132928 -1.000584 35 1 0 -1.307054 4.284216 -0.689573 36 1 0 0.313233 4.978899 -0.627165 37 1 0 -0.255678 4.174055 -2.096049 38 6 0 2.100384 1.575373 0.796820 39 1 0 1.510190 0.661792 0.667737 40 7 0 -7.893558 -0.866240 1.094234 41 1 0 -8.562968 -0.858238 0.331603 42 1 0 -8.050894 -1.729001 1.603566 43 1 0 -8.166153 -0.114226 1.719565 44 1 0 -5.842606 -1.120596 -0.122963 45 1 0 2.229795 1.708216 1.877630 46 6 0 3.481204 1.373380 0.141329 47 1 0 3.345309 1.249722 -0.937291 48 1 0 4.067339 2.291592 0.278485 49 6 0 4.259740 0.206881 0.696851 50 6 0 4.706599 0.340779 2.125409 51 1 0 3.861835 0.269430 2.819538 52 1 0 5.437507 -0.412114 2.418903 53 1 0 5.163160 1.322800 2.285668 54 6 0 4.524481 -0.847566 -0.092412 55 1 0 4.186780 -0.813892 -1.126692 56 6 0 5.284064 -2.071844 0.273755 57 1 0 4.744218 -2.977017 -0.008351 58 1 0 5.529039 -2.128736 1.332070 59 17 0 6.854883 -2.158675 -0.623874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3679666 0.0818025 0.0722163 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.5690661178 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000076 0.000029 -0.000001 Rot= 1.000000 -0.000093 -0.000007 -0.000015 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96726860 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13716468D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75164882D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013325 -0.000104153 -0.000101196 2 6 0.000046374 -0.000025523 0.000022634 3 6 0.000049847 -0.000012497 -0.000061558 4 6 0.000018159 -0.000009970 0.000018344 5 6 0.000116912 -0.000125081 0.000218820 6 6 0.000151736 0.000082015 -0.000149194 7 1 0.000004282 -0.000031443 0.000023388 8 1 -0.000022520 0.000021771 -0.000018716 9 1 -0.000003277 0.000018391 0.000011677 10 1 0.000011734 -0.000028952 -0.000014204 11 1 -0.000090044 0.000129074 -0.000194901 12 1 0.000040412 -0.000010062 0.000065547 13 6 -0.000017607 0.000127329 0.000045097 14 1 0.000029308 -0.000025352 0.000072864 15 1 0.000012392 -0.000025211 -0.000026809 16 1 -0.000059798 0.000003936 -0.000037048 17 6 -0.000128871 -0.000085725 0.000023790 18 1 0.000036994 0.000054639 0.000060759 19 1 0.000100865 0.000028337 -0.000031895 20 1 -0.000005333 0.000029531 -0.000004749 21 6 -0.000050130 0.000006658 -0.000063206 22 1 -0.000007265 0.000026424 -0.000016360 23 1 -0.000020646 -0.000022091 -0.000046707 24 1 0.000002050 0.000014283 0.000021777 25 6 -0.000028277 -0.000016472 0.000028180 26 1 -0.000012017 -0.000002018 0.000003038 27 1 -0.000009149 0.000010598 -0.000007048 28 6 0.000048171 0.000052622 0.000004192 29 1 0.000017910 0.000016719 0.000006035 30 1 -0.000008279 0.000010420 -0.000026126 31 6 -0.000073246 0.000002111 -0.000052092 32 1 -0.000006403 -0.000012096 0.000011913 33 6 0.000046478 -0.000010014 -0.000000910 34 6 -0.000157501 0.000096087 -0.000022095 35 1 0.000229742 -0.000015080 -0.000101103 36 1 -0.000086027 -0.000126178 -0.000036398 37 1 0.000005417 0.000028169 0.000148472 38 6 0.000029264 -0.000004017 -0.000004586 39 1 0.000013541 0.000009739 0.000002022 40 7 0.000109209 0.000781936 0.000214601 41 1 -0.000103758 0.000001522 -0.000067237 42 1 -0.000108456 -0.000550349 0.000218489 43 1 0.000129103 -0.000270765 -0.000312925 44 1 -0.000166731 -0.000023291 0.000111379 45 1 -0.000007021 -0.000008737 -0.000010432 46 6 -0.000023545 0.000051764 0.000065111 47 1 -0.000012494 -0.000010447 -0.000043043 48 1 -0.000007402 -0.000008086 0.000011922 49 6 0.000031870 0.000014044 0.000027625 50 6 -0.000096176 -0.000010823 -0.000032582 51 1 0.000038982 0.000024903 -0.000015937 52 1 0.000008765 -0.000045894 0.000005304 53 1 0.000037901 0.000013071 -0.000001609 54 6 -0.000006210 0.000032881 0.000023925 55 1 -0.000004301 0.000003466 -0.000006116 56 6 -0.000021742 -0.000048567 0.000017988 57 1 -0.000029462 0.000016342 -0.000005446 58 1 -0.000004866 -0.000016703 0.000016579 59 17 0.000024458 -0.000023183 0.000010757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781936 RMS 0.000100881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt327 Step number 1 out of a maximum of 20 Point Number: 327 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14688 NET REACTION COORDINATE UP TO THIS POINT = 45.68949 # OF POINTS ALONG THE PATH = 327 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.098233 0.075409 0.122787 2 6 0 -2.602727 0.224709 -0.623317 3 6 0 -2.103501 -1.128397 -0.543945 4 6 0 -2.740999 -2.138287 -1.388110 5 6 0 -4.166059 -2.329502 -0.741460 6 6 0 -4.879470 -0.997643 -0.640133 7 1 0 -2.905982 0.439945 -1.653577 8 1 0 -2.888047 -1.777956 -2.409295 9 1 0 -2.203519 -3.087968 -1.393539 10 1 0 -4.703930 -3.030556 -1.384455 11 1 0 -4.061044 -2.810077 0.234695 12 1 0 -5.110378 -0.627262 -1.646364 13 6 0 -4.796928 1.426062 -0.040269 14 1 0 -4.805849 1.764142 -1.079531 15 1 0 -5.834506 1.295765 0.281351 16 1 0 -4.356337 2.205472 0.582604 17 6 0 -3.966906 -0.252632 1.608270 18 1 0 -3.361785 0.488483 2.135890 19 1 0 -4.966674 -0.234654 2.049463 20 1 0 -3.544353 -1.240481 1.806299 21 6 0 -1.122922 -1.570891 0.455939 22 1 0 -0.166758 -1.661979 -0.086390 23 1 0 -0.967572 -0.872953 1.276036 24 1 0 -1.343966 -2.577673 0.821248 25 6 0 -1.733371 1.354526 -0.078137 26 1 0 -2.331758 2.266941 -0.066183 27 1 0 -1.435613 1.173226 0.958302 28 6 0 -0.481224 1.596431 -0.939782 29 1 0 0.164411 0.713006 -0.917221 30 1 0 -0.792675 1.723794 -1.984744 31 6 0 1.390933 2.777878 0.250041 32 1 0 1.867138 3.728844 0.487234 33 6 0 0.286144 2.824507 -0.509796 34 6 0 -0.265225 4.134094 -1.004037 35 1 0 -1.308294 4.282331 -0.703920 36 1 0 0.308337 4.979658 -0.622372 37 1 0 -0.243152 4.179267 -2.098350 38 6 0 2.097797 1.575269 0.796348 39 1 0 1.508069 0.661782 0.664820 40 7 0 -7.890371 -0.866164 1.100903 41 1 0 -8.559022 -0.850856 0.337217 42 1 0 -8.049204 -1.735287 1.602200 43 1 0 -8.162597 -0.119304 1.731506 44 1 0 -5.841035 -1.121306 -0.119371 45 1 0 2.225431 1.706556 1.877528 46 6 0 3.479728 1.374604 0.142719 47 1 0 3.345272 1.252100 -0.936388 48 1 0 4.065327 2.292743 0.282039 49 6 0 4.257901 0.207487 0.697757 50 6 0 4.704783 0.340452 2.126335 51 1 0 3.860178 0.270517 2.820542 52 1 0 5.434627 -0.413407 2.419903 53 1 0 5.162906 1.321769 2.286421 54 6 0 4.522415 -0.846677 -0.091855 55 1 0 4.185108 -0.812284 -1.126271 56 6 0 5.280830 -2.071703 0.274435 57 1 0 4.740664 -2.976162 -0.008941 58 1 0 5.524208 -2.129290 1.333048 59 17 0 6.853032 -2.159468 -0.620941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676850 0.0818561 0.0722606 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.7080366445 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000100 -0.000008 -0.000073 Rot= 1.000000 -0.000080 -0.000004 -0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96727074 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13864973D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75245187D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056322 0.000147982 0.000050314 2 6 -0.000000351 0.000078128 0.000044521 3 6 -0.000046981 -0.000012949 -0.000007471 4 6 0.000016754 0.000015636 -0.000090202 5 6 -0.000234777 0.000178860 -0.000333631 6 6 -0.000172665 -0.000083459 0.000224428 7 1 -0.000002154 -0.000012448 -0.000000596 8 1 0.000019138 -0.000037634 0.000044723 9 1 0.000019913 -0.000012080 -0.000020142 10 1 0.000025946 0.000051864 0.000072662 11 1 0.000095730 -0.000132368 0.000253989 12 1 -0.000032642 -0.000020470 0.000036663 13 6 0.000175209 -0.000128181 -0.000017820 14 1 -0.000034693 -0.000020202 -0.000041650 15 1 -0.000079291 -0.000006239 0.000014364 16 1 0.000009595 -0.000012985 0.000029064 17 6 0.000225867 0.000036440 -0.000001038 18 1 -0.000078708 -0.000057841 -0.000139831 19 1 -0.000128182 -0.000027999 0.000043834 20 1 0.000002255 0.000007019 0.000018803 21 6 0.000150755 -0.000004590 -0.000059398 22 1 -0.000049589 0.000015354 0.000029030 23 1 -0.000026299 0.000038379 0.000010035 24 1 -0.000011526 -0.000057881 0.000016247 25 6 0.000013171 0.000023704 0.000004217 26 1 0.000007969 -0.000025112 -0.000005808 27 1 -0.000006992 0.000008509 -0.000019163 28 6 -0.000023361 -0.000056873 -0.000056423 29 1 -0.000007225 0.000006668 0.000004766 30 1 0.000000582 -0.000002201 0.000021132 31 6 0.000014344 0.000009313 0.000009443 32 1 0.000007256 0.000010228 -0.000003907 33 6 -0.000009053 0.000018647 -0.000032819 34 6 0.000269032 -0.000143068 0.000152667 35 1 -0.000454563 0.000008992 0.000147953 36 1 0.000180531 0.000236043 0.000132309 37 1 0.000017103 -0.000044988 -0.000403850 38 6 0.000022718 -0.000000452 -0.000007859 39 1 0.000006108 -0.000015325 0.000009187 40 7 -0.000119586 -0.000849993 0.000078308 41 1 0.000104590 -0.000011035 0.000161431 42 1 0.000070731 0.000831599 -0.000359955 43 1 -0.000025686 -0.000010902 0.000163386 44 1 0.000233537 0.000066717 -0.000241995 45 1 -0.000006068 -0.000009348 0.000010613 46 6 -0.000032309 -0.000052583 -0.000028680 47 1 0.000018533 0.000026126 0.000063057 48 1 0.000010159 0.000026293 -0.000009603 49 6 -0.000024039 0.000068186 0.000063614 50 6 -0.000011163 0.000052972 -0.000057603 51 1 -0.000055783 0.000021473 0.000031599 52 1 0.000015919 -0.000061467 -0.000004241 53 1 0.000040100 0.000022171 0.000016971 54 6 0.000011526 -0.000030556 -0.000052603 55 1 0.000010566 -0.000013165 0.000007694 56 6 0.000008388 0.000030043 -0.000006266 57 1 -0.000051061 -0.000044969 -0.000021522 58 1 0.000007202 -0.000033980 0.000028705 59 17 -0.000030158 -0.000004003 0.000028348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849993 RMS 0.000131616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt328 Step number 1 out of a maximum of 20 Point Number: 328 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14309 NET REACTION COORDINATE UP TO THIS POINT = 45.83258 # OF POINTS ALONG THE PATH = 328 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.096884 0.074321 0.124349 2 6 0 -2.602495 0.225232 -0.623927 3 6 0 -2.102743 -1.127940 -0.547783 4 6 0 -2.741570 -2.136726 -1.392678 5 6 0 -4.165650 -2.329135 -0.743668 6 6 0 -4.878836 -0.997936 -0.638898 7 1 0 -2.907979 0.442045 -1.653324 8 1 0 -2.890039 -1.775065 -2.412992 9 1 0 -2.203695 -3.086187 -1.400728 10 1 0 -4.704909 -3.029487 -1.385859 11 1 0 -4.056716 -2.811503 0.232247 12 1 0 -5.111113 -0.626131 -1.644297 13 6 0 -4.795534 1.424591 -0.035756 14 1 0 -4.806748 1.764297 -1.074526 15 1 0 -5.832911 1.293683 0.287595 16 1 0 -4.353724 2.202611 0.588144 17 6 0 -3.962110 -0.256161 1.608847 18 1 0 -3.356925 0.484863 2.135434 19 1 0 -4.961505 -0.240477 2.052038 20 1 0 -3.537994 -1.243793 1.804479 21 6 0 -1.119900 -1.571729 0.449654 22 1 0 -0.165096 -1.663322 -0.094645 23 1 0 -0.962725 -0.874580 1.270199 24 1 0 -1.341088 -2.579049 0.814135 25 6 0 -1.732018 1.354274 -0.078859 26 1 0 -2.330521 2.266552 -0.063907 27 1 0 -1.431804 1.171034 0.956562 28 6 0 -0.481921 1.598016 -0.943033 29 1 0 0.163987 0.714747 -0.923357 30 1 0 -0.795599 1.727537 -1.987018 31 6 0 1.389734 2.778564 0.249319 32 1 0 1.865774 3.729307 0.487829 33 6 0 0.285722 2.825771 -0.511874 34 6 0 -0.264438 4.135831 -1.006576 35 1 0 -1.312512 4.278170 -0.718243 36 1 0 0.301544 4.982214 -0.614344 37 1 0 -0.229461 4.185155 -2.101096 38 6 0 2.095857 1.575241 0.795286 39 1 0 1.506517 0.661824 0.661220 40 7 0 -7.886521 -0.865752 1.106761 41 1 0 -8.557059 -0.845925 0.345563 42 1 0 -8.046218 -1.734035 1.604993 43 1 0 -8.156018 -0.121240 1.741684 44 1 0 -5.839480 -1.121915 -0.119205 45 1 0 2.221268 1.704774 1.876927 46 6 0 3.478978 1.375571 0.143916 47 1 0 3.346711 1.254798 -0.935398 48 1 0 4.064145 2.293743 0.285540 49 6 0 4.255982 0.207853 0.698888 50 6 0 4.700970 0.340028 2.127996 51 1 0 3.855199 0.270916 2.821142 52 1 0 5.429472 -0.414921 2.422277 53 1 0 5.160056 1.320703 2.289164 54 6 0 4.520900 -0.846193 -0.090967 55 1 0 4.184824 -0.811221 -1.125721 56 6 0 5.278056 -2.071901 0.275405 57 1 0 4.737575 -2.975932 -0.008965 58 1 0 5.520342 -2.130374 1.334224 59 17 0 6.851270 -2.160188 -0.618327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674078 0.0819096 0.0723048 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.8587841895 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.19D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000103 0.000000 -0.000044 Rot= 1.000000 -0.000079 -0.000004 -0.000010 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96727307 A.U. after 12 cycles NFock= 12 Conv=0.57D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13910439D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75217095D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137939 -0.000174158 -0.000023073 2 6 0.000025018 -0.000021663 -0.000127307 3 6 -0.000005981 -0.000004483 -0.000065730 4 6 0.000024573 0.000035319 0.000048945 5 6 0.000231749 -0.000198403 0.000322004 6 6 0.000308329 0.000205643 -0.000290005 7 1 0.000047390 -0.000033706 0.000060609 8 1 -0.000018446 0.000048016 -0.000055123 9 1 -0.000011307 -0.000016997 0.000025839 10 1 -0.000002514 -0.000055654 -0.000029675 11 1 -0.000129778 0.000143570 -0.000263595 12 1 0.000040441 0.000004030 -0.000015681 13 6 -0.000214963 0.000064908 0.000163361 14 1 0.000020574 -0.000013765 0.000016065 15 1 0.000143693 0.000043038 -0.000035283 16 1 -0.000056511 0.000019816 -0.000071758 17 6 -0.000274529 -0.000123963 -0.000053561 18 1 0.000066933 0.000135713 0.000117586 19 1 0.000145523 0.000019415 -0.000025170 20 1 0.000020568 0.000009813 0.000001819 21 6 -0.000091295 -0.000118088 -0.000063021 22 1 0.000027127 0.000040167 -0.000015765 23 1 -0.000022832 -0.000037928 -0.000039729 24 1 0.000029322 0.000090236 0.000020050 25 6 -0.000026996 -0.000013894 0.000016705 26 1 0.000008503 -0.000003653 0.000012994 27 1 -0.000004414 0.000039514 -0.000044027 28 6 0.000019231 0.000070551 0.000023693 29 1 0.000016488 0.000002061 -0.000017368 30 1 -0.000008861 -0.000024651 0.000007377 31 6 -0.000106890 -0.000058902 -0.000061598 32 1 -0.000007286 -0.000003289 -0.000003375 33 6 0.000110690 0.000041697 0.000079686 34 6 -0.000080585 -0.000077336 -0.000040860 35 1 0.000083370 0.000017235 -0.000005977 36 1 0.000021239 0.000009755 -0.000006470 37 1 -0.000034741 0.000001829 0.000051384 38 6 -0.000053754 0.000001337 -0.000043990 39 1 0.000003942 0.000007918 0.000001887 40 7 0.000250138 0.000834338 -0.000083023 41 1 -0.000186815 0.000012458 -0.000219928 42 1 -0.000124791 -0.000891887 0.000421353 43 1 0.000082910 0.000009502 -0.000074871 44 1 -0.000361387 -0.000060086 0.000291737 45 1 0.000014923 0.000008082 0.000012494 46 6 -0.000010802 0.000097566 0.000058454 47 1 -0.000026887 -0.000016146 -0.000097608 48 1 -0.000000519 -0.000034959 0.000003485 49 6 0.000016374 -0.000044055 -0.000002491 50 6 -0.000022610 -0.000048290 0.000080300 51 1 0.000030677 0.000019286 -0.000040300 52 1 -0.000003353 -0.000034005 0.000013970 53 1 0.000044572 0.000028588 -0.000001558 54 6 -0.000033393 0.000085887 0.000019603 55 1 -0.000005251 0.000015917 -0.000020208 56 6 0.000041534 -0.000018887 0.000026049 57 1 -0.000030118 -0.000008051 -0.000031111 58 1 0.000006945 -0.000020186 0.000033846 59 17 -0.000063107 -0.000006120 0.000037944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891887 RMS 0.000133249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt329 Step number 1 out of a maximum of 20 Point Number: 329 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14214 NET REACTION COORDINATE UP TO THIS POINT = 45.97472 # OF POINTS ALONG THE PATH = 329 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.095072 0.072853 0.124930 2 6 0 -2.602300 0.225562 -0.625698 3 6 0 -2.101681 -1.127343 -0.552452 4 6 0 -2.741407 -2.135051 -1.397480 5 6 0 -4.163868 -2.329668 -0.745897 6 6 0 -4.877957 -0.998636 -0.638565 7 1 0 -2.909373 0.443945 -1.654208 8 1 0 -2.892929 -1.771262 -2.416998 9 1 0 -2.202905 -3.084236 -1.408357 10 1 0 -4.703539 -3.029334 -1.388842 11 1 0 -4.054958 -2.812652 0.228457 12 1 0 -5.112246 -0.625554 -1.642900 13 6 0 -4.795528 1.423060 -0.031664 14 1 0 -4.810510 1.763011 -1.070217 15 1 0 -5.831320 1.292072 0.295227 16 1 0 -4.351735 2.201205 0.590419 17 6 0 -3.958521 -0.259521 1.608902 18 1 0 -3.354979 0.482346 2.136894 19 1 0 -4.957014 -0.247120 2.053143 20 1 0 -3.531420 -1.246353 1.802600 21 6 0 -1.117029 -1.572379 0.442480 22 1 0 -0.162655 -1.661137 -0.103611 23 1 0 -0.959306 -0.876851 1.264174 24 1 0 -1.336050 -2.580478 0.805661 25 6 0 -1.731788 1.354275 -0.079926 26 1 0 -2.330430 2.266396 -0.063139 27 1 0 -1.430455 1.169898 0.954973 28 6 0 -0.482669 1.599583 -0.944986 29 1 0 0.163873 0.716660 -0.927302 30 1 0 -0.797606 1.730024 -1.988506 31 6 0 1.388971 2.779062 0.247346 32 1 0 1.865475 3.729550 0.485988 33 6 0 0.285035 2.826983 -0.513433 34 6 0 -0.265536 4.137002 -1.007291 35 1 0 -1.312152 4.280869 -0.715043 36 1 0 0.302801 4.983243 -0.617964 37 1 0 -0.234987 4.185334 -2.101867 38 6 0 2.094211 1.575560 0.793618 39 1 0 1.505040 0.662278 0.658213 40 7 0 -7.882705 -0.863132 1.114951 41 1 0 -8.554600 -0.836633 0.353735 42 1 0 -8.044131 -1.736784 1.607708 43 1 0 -8.148795 -0.121200 1.754317 44 1 0 -5.837972 -1.124301 -0.114953 45 1 0 2.218074 1.704790 1.875586 46 6 0 3.478343 1.376149 0.144472 47 1 0 3.347721 1.255615 -0.935314 48 1 0 4.063567 2.293934 0.287587 49 6 0 4.254449 0.207853 0.700264 50 6 0 4.698207 0.339525 2.129873 51 1 0 3.851633 0.272733 2.822007 52 1 0 5.424704 -0.416820 2.425535 53 1 0 5.159174 1.319413 2.290935 54 6 0 4.519563 -0.846055 -0.089626 55 1 0 4.184326 -0.810576 -1.124730 56 6 0 5.275932 -2.072316 0.277090 57 1 0 4.735211 -2.975917 -0.008182 58 1 0 5.517237 -2.131291 1.336136 59 17 0 6.849676 -2.160898 -0.615519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3671616 0.0819550 0.0723438 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1945.9756031436 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000066 0.000019 -0.000031 Rot= 1.000000 -0.000066 -0.000012 -0.000009 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96727629 A.U. after 11 cycles NFock= 11 Conv=0.86D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13861240D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75246107D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153574 0.000013550 0.000046045 2 6 -0.000011484 0.000155349 0.000032539 3 6 0.000009471 -0.000092803 0.000024544 4 6 0.000004714 -0.000013985 -0.000211977 5 6 -0.000233887 0.000271081 -0.000452136 6 6 -0.000283985 -0.000122777 0.000382937 7 1 0.000022382 -0.000024087 0.000014255 8 1 0.000038740 -0.000097449 0.000162956 9 1 -0.000026286 0.000050589 -0.000006328 10 1 0.000033265 0.000027107 0.000056351 11 1 0.000124565 -0.000179274 0.000343531 12 1 -0.000056340 -0.000013672 -0.000023837 13 6 0.000165107 -0.000033088 -0.000038053 14 1 0.000015632 0.000016236 -0.000055468 15 1 -0.000095642 -0.000079662 0.000051205 16 1 -0.000007464 0.000055983 0.000015187 17 6 0.000233856 -0.000090144 -0.000013057 18 1 0.000005715 -0.000005215 -0.000055196 19 1 -0.000151923 0.000004275 0.000010724 20 1 -0.000009257 0.000052832 0.000017754 21 6 0.000157440 -0.000010758 -0.000095245 22 1 -0.000120273 0.000021904 0.000066806 23 1 -0.000011982 0.000035625 0.000007254 24 1 -0.000009337 -0.000003870 -0.000025410 25 6 0.000056178 -0.000040169 0.000017294 26 1 -0.000018293 -0.000005486 -0.000004940 27 1 -0.000015904 0.000013974 -0.000041455 28 6 0.000006104 -0.000036309 -0.000053799 29 1 -0.000032205 0.000010123 0.000007560 30 1 0.000004724 -0.000008121 0.000020425 31 6 0.000099216 0.000074070 0.000088117 32 1 -0.000006103 -0.000002405 0.000005864 33 6 -0.000105038 -0.000002312 -0.000083816 34 6 0.000030152 0.000059783 0.000004664 35 1 -0.000027400 0.000006048 0.000034152 36 1 0.000003938 -0.000022488 -0.000026365 37 1 0.000000260 0.000008275 -0.000019575 38 6 0.000017657 -0.000008417 0.000048523 39 1 0.000001456 -0.000014652 0.000016358 40 7 -0.000455440 -0.000780052 -0.000142084 41 1 0.000398091 -0.000009467 0.000493248 42 1 0.000080575 0.000939839 -0.000358806 43 1 0.000008904 -0.000194930 0.000052511 44 1 0.000373232 0.000096705 -0.000319858 45 1 -0.000008413 -0.000021641 -0.000042568 46 6 0.000033470 -0.000096990 -0.000012358 47 1 0.000015354 0.000020588 0.000057030 48 1 0.000003574 0.000029959 -0.000016033 49 6 -0.000059217 0.000037774 -0.000017147 50 6 0.000031147 0.000045864 -0.000019753 51 1 -0.000054038 0.000011622 0.000019515 52 1 -0.000001949 -0.000030377 -0.000015990 53 1 0.000041233 -0.000013736 0.000008073 54 6 -0.000006065 -0.000002048 -0.000009490 55 1 0.000027436 -0.000000512 0.000035367 56 6 -0.000021659 0.000040797 -0.000012276 57 1 -0.000027775 -0.000016192 -0.000017510 58 1 0.000007660 -0.000015507 0.000007622 59 17 -0.000040312 -0.000011355 0.000042119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939839 RMS 0.000145708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt330 Step number 1 out of a maximum of 20 Point Number: 330 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14128 NET REACTION COORDINATE UP TO THIS POINT = 46.11601 # OF POINTS ALONG THE PATH = 330 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.094405 0.072063 0.125925 2 6 0 -2.602665 0.226315 -0.626776 3 6 0 -2.101252 -1.126723 -0.556470 4 6 0 -2.741958 -2.133293 -1.402482 5 6 0 -4.163473 -2.329005 -0.748525 6 6 0 -4.877866 -0.999036 -0.637483 7 1 0 -2.911190 0.446037 -1.654617 8 1 0 -2.894618 -1.768599 -2.420891 9 1 0 -2.203525 -3.082202 -1.415588 10 1 0 -4.704062 -3.028373 -1.390678 11 1 0 -4.049858 -2.814149 0.225797 12 1 0 -5.113948 -0.624921 -1.641216 13 6 0 -4.795646 1.421920 -0.027666 14 1 0 -4.815798 1.762074 -1.066325 15 1 0 -5.830179 1.289066 0.305167 16 1 0 -4.349525 2.200567 0.592689 17 6 0 -3.953984 -0.262542 1.609012 18 1 0 -3.350791 0.479674 2.136659 19 1 0 -4.952275 -0.252541 2.054859 20 1 0 -3.524952 -1.248950 1.800479 21 6 0 -1.114983 -1.572487 0.436575 22 1 0 -0.160703 -1.656407 -0.109997 23 1 0 -0.959119 -0.879130 1.260460 24 1 0 -1.331349 -2.582727 0.795619 25 6 0 -1.731333 1.354249 -0.080954 26 1 0 -2.330181 2.266294 -0.063464 27 1 0 -1.429762 1.169191 0.953655 28 6 0 -0.482769 1.599831 -0.946593 29 1 0 0.163910 0.717217 -0.928603 30 1 0 -0.798178 1.729879 -1.989982 31 6 0 1.389167 2.780257 0.245306 32 1 0 1.865976 3.730697 0.483353 33 6 0 0.285006 2.827652 -0.515922 34 6 0 -0.266967 4.137756 -1.008448 35 1 0 -1.307039 4.289552 -0.696428 36 1 0 0.313534 4.983041 -0.635375 37 1 0 -0.257248 4.179306 -2.103803 38 6 0 2.093761 1.576638 0.792849 39 1 0 1.504518 0.663378 0.657281 40 7 0 -7.879523 -0.862925 1.120977 41 1 0 -8.553587 -0.835545 0.364205 42 1 0 -8.039807 -1.733115 1.614469 43 1 0 -8.142085 -0.121718 1.762297 44 1 0 -5.836355 -1.124845 -0.115189 45 1 0 2.216244 1.706082 1.874723 46 6 0 3.478602 1.376552 0.145293 47 1 0 3.349328 1.256687 -0.934465 48 1 0 4.064051 2.294170 0.289294 49 6 0 4.253179 0.207824 0.701516 50 6 0 4.695240 0.339054 2.131658 51 1 0 3.847060 0.274563 2.822429 52 1 0 5.419167 -0.419084 2.428729 53 1 0 5.158404 1.317695 2.293210 54 6 0 4.518627 -0.846008 -0.088390 55 1 0 4.184820 -0.809864 -1.123755 56 6 0 5.273932 -2.072669 0.278378 57 1 0 4.733114 -2.975893 -0.007728 58 1 0 5.514362 -2.132291 1.337529 59 17 0 6.848459 -2.161615 -0.612953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3669490 0.0819885 0.0723740 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.0813624049 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000065 0.000011 0.000012 Rot= 1.000000 -0.000043 -0.000019 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96727451 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13733097D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75244095D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203265 -0.000089550 -0.000013358 2 6 0.000010084 -0.000075898 -0.000105344 3 6 -0.000107661 0.000044344 -0.000112278 4 6 -0.000014046 0.000093709 0.000143913 5 6 0.000302768 -0.000348898 0.000498121 6 6 0.000515543 0.000308316 -0.000473283 7 1 0.000019438 -0.000025073 0.000038020 8 1 -0.000039017 0.000097822 -0.000163217 9 1 0.000045511 -0.000100385 0.000037557 10 1 -0.000018299 -0.000052436 -0.000016792 11 1 -0.000191319 0.000231495 -0.000412577 12 1 0.000059309 0.000010120 0.000030551 13 6 -0.000298203 0.000029976 0.000243967 14 1 -0.000015769 -0.000067587 0.000119402 15 1 0.000343435 0.000124541 -0.000209377 16 1 -0.000102524 -0.000108444 -0.000099360 17 6 -0.000237558 -0.000056973 0.000038570 18 1 0.000020353 0.000028979 0.000019499 19 1 0.000142114 0.000007009 -0.000018932 20 1 -0.000018829 0.000057317 -0.000002907 21 6 -0.000069314 -0.000142557 -0.000149102 22 1 0.000003604 0.000012885 -0.000002684 23 1 0.000003211 0.000003407 0.000035099 24 1 0.000042344 0.000086510 0.000045237 25 6 -0.000109689 0.000055761 0.000001443 26 1 0.000038190 -0.000004030 0.000005335 27 1 0.000033315 0.000022916 0.000015069 28 6 0.000004248 0.000083260 0.000024855 29 1 0.000044446 -0.000049720 -0.000022383 30 1 0.000009563 -0.000022623 0.000015062 31 6 -0.000187605 -0.000115769 -0.000183253 32 1 -0.000014021 0.000017320 -0.000009907 33 6 0.000213426 0.000063793 0.000145932 34 6 -0.000085945 -0.000012995 0.000012327 35 1 0.000092171 0.000005428 -0.000080843 36 1 -0.000016165 -0.000022803 0.000025674 37 1 0.000027744 -0.000004839 0.000096509 38 6 -0.000066349 0.000034203 -0.000139316 39 1 0.000003582 0.000012853 -0.000007408 40 7 0.000812701 0.001098434 0.000160645 41 1 -0.000629996 0.000056569 -0.000734386 42 1 -0.000180454 -0.001370022 0.000632167 43 1 0.000026750 0.000179569 -0.000008237 44 1 -0.000571319 -0.000137639 0.000416073 45 1 0.000026318 0.000022264 0.000092355 46 6 -0.000024948 0.000122951 0.000072714 47 1 -0.000026936 -0.000016100 -0.000107416 48 1 -0.000009374 -0.000027924 0.000001373 49 6 0.000037011 -0.000019326 0.000036613 50 6 -0.000160982 -0.000066926 0.000060779 51 1 0.000086048 0.000027635 -0.000054881 52 1 0.000033593 -0.000064657 0.000009161 53 1 0.000059665 0.000056669 0.000001492 54 6 -0.000011576 0.000081940 0.000045481 55 1 -0.000026929 0.000010554 -0.000072467 56 6 0.000054543 -0.000020213 0.000013313 57 1 -0.000044519 -0.000039304 -0.000032559 58 1 0.000018598 -0.000015343 0.000049599 59 17 -0.000053547 -0.000010514 0.000048361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370022 RMS 0.000213790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt331 Step number 1 out of a maximum of 20 Point Number: 331 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14311 NET REACTION COORDINATE UP TO THIS POINT = 46.25912 # OF POINTS ALONG THE PATH = 331 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.093066 0.070722 0.126341 2 6 0 -2.602774 0.226657 -0.627815 3 6 0 -2.100709 -1.126126 -0.559706 4 6 0 -2.741629 -2.131920 -1.405861 5 6 0 -4.161800 -2.329907 -0.749877 6 6 0 -4.876858 -0.999778 -0.637350 7 1 0 -2.912457 0.447443 -1.655021 8 1 0 -2.897091 -1.765046 -2.423847 9 1 0 -2.202099 -3.080655 -1.421463 10 1 0 -4.702614 -3.028718 -1.392781 11 1 0 -4.049273 -2.815132 0.222811 12 1 0 -5.114786 -0.624684 -1.640081 13 6 0 -4.795129 1.420108 -0.025796 14 1 0 -4.816302 1.760034 -1.063970 15 1 0 -5.828488 1.288506 0.306044 16 1 0 -4.348832 2.198447 0.594127 17 6 0 -3.952028 -0.264997 1.609122 18 1 0 -3.346111 0.475028 2.136995 19 1 0 -4.949234 -0.253111 2.056220 20 1 0 -3.525026 -1.252573 1.798886 21 6 0 -1.112749 -1.572845 0.431454 22 1 0 -0.158057 -1.650693 -0.115599 23 1 0 -0.959259 -0.881730 1.257794 24 1 0 -1.325081 -2.584876 0.787629 25 6 0 -1.732116 1.355064 -0.081484 26 1 0 -2.330775 2.267023 -0.064880 27 1 0 -1.430736 1.170424 0.953344 28 6 0 -0.483012 1.600592 -0.946290 29 1 0 0.164118 0.718210 -0.927440 30 1 0 -0.797675 1.729419 -1.989998 31 6 0 1.389664 2.780959 0.242528 32 1 0 1.867745 3.731396 0.478440 33 6 0 0.284848 2.828767 -0.516774 34 6 0 -0.268280 4.138614 -1.007967 35 1 0 -1.300204 4.301590 -0.672904 36 1 0 0.327722 4.982850 -0.655767 37 1 0 -0.284139 4.170039 -2.104272 38 6 0 2.093100 1.577956 0.791875 39 1 0 1.503480 0.664858 0.657397 40 7 0 -7.876333 -0.860883 1.126442 41 1 0 -8.553829 -0.826981 0.368935 42 1 0 -8.037605 -1.737738 1.614769 43 1 0 -8.136324 -0.121998 1.772500 44 1 0 -5.835486 -1.127753 -0.111169 45 1 0 2.215293 1.709335 1.873879 46 6 0 3.478063 1.376774 0.145428 47 1 0 3.349300 1.256305 -0.934599 48 1 0 4.064042 2.293948 0.289522 49 6 0 4.251791 0.207553 0.702397 50 6 0 4.692617 0.338215 2.132818 51 1 0 3.844074 0.277987 2.822933 52 1 0 5.413653 -0.422221 2.431507 53 1 0 5.159204 1.315483 2.293592 54 6 0 4.517341 -0.846167 -0.087653 55 1 0 4.184135 -0.809752 -1.123421 56 6 0 5.272146 -2.073333 0.279238 57 1 0 4.731271 -2.976282 -0.007896 58 1 0 5.511632 -2.133540 1.338652 59 17 0 6.847286 -2.161939 -0.610849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3667822 0.0820263 0.0724038 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.1955820498 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000036 0.000008 -0.000042 Rot= 1.000000 -0.000040 -0.000011 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96726410 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13621241D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75296639D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057763 -0.000081522 0.000018997 2 6 0.000041038 0.000083518 0.000023852 3 6 0.000141978 -0.000096609 0.000088145 4 6 0.000011390 -0.000074368 -0.000325982 5 6 -0.000220203 0.000335715 -0.000565401 6 6 -0.000543176 -0.000268029 0.000482875 7 1 0.000010520 -0.000020658 0.000009000 8 1 0.000042523 -0.000151155 0.000260238 9 1 -0.000079153 0.000160528 0.000007807 10 1 0.000025212 0.000034633 0.000043287 11 1 0.000148774 -0.000196935 0.000417843 12 1 -0.000030898 -0.000019483 -0.000020637 13 6 0.000408721 0.000118013 -0.000038181 14 1 0.000092609 0.000111077 -0.000220004 15 1 -0.000554116 -0.000175265 0.000231644 16 1 0.000015923 0.000087747 0.000030328 17 6 0.000213732 -0.000084392 -0.000051676 18 1 -0.000045323 0.000008882 -0.000049537 19 1 -0.000135385 0.000013792 0.000049427 20 1 0.000006076 0.000015892 0.000040242 21 6 -0.000020240 0.000042394 -0.000074397 22 1 -0.000085501 0.000006163 0.000043427 23 1 0.000037886 0.000014131 0.000001850 24 1 -0.000007244 0.000068316 -0.000030624 25 6 0.000112540 -0.000106380 -0.000012892 26 1 -0.000072688 0.000050427 0.000015556 27 1 -0.000027644 0.000001336 -0.000013453 28 6 0.000012436 -0.000025361 0.000008620 29 1 -0.000013049 0.000003207 0.000006060 30 1 -0.000010762 0.000008296 -0.000013033 31 6 0.000213989 0.000202060 0.000111050 32 1 -0.000010642 -0.000037073 0.000015262 33 6 -0.000240049 -0.000125896 -0.000172821 34 6 -0.000277337 0.000357938 -0.000281482 35 1 0.000478031 -0.000066127 -0.000214499 36 1 -0.000297578 -0.000313883 -0.000088858 37 1 0.000097495 0.000107769 0.000567296 38 6 0.000063345 0.000016578 0.000108914 39 1 0.000001366 -0.000022286 0.000015508 40 7 -0.001204800 -0.000861006 -0.000427970 41 1 0.001063163 -0.000095339 0.001243797 42 1 0.000098931 0.001386536 -0.000606003 43 1 0.000079882 -0.000482008 -0.000156404 44 1 0.000523662 0.000145635 -0.000406094 45 1 -0.000023370 -0.000042570 -0.000094606 46 6 0.000061615 -0.000077851 -0.000065405 47 1 0.000016387 0.000031260 0.000063251 48 1 0.000008083 0.000018629 -0.000017426 49 6 -0.000105929 -0.000037025 -0.000080610 50 6 0.000163338 0.000041463 -0.000001767 51 1 -0.000125127 -0.000017660 0.000047458 52 1 -0.000024351 -0.000001364 -0.000025394 53 1 0.000065456 0.000002576 0.000016379 54 6 0.000000059 -0.000006763 -0.000013606 55 1 0.000030928 0.000021565 0.000061786 56 6 -0.000034201 0.000031064 0.000013574 57 1 -0.000015374 -0.000004332 -0.000012364 58 1 0.000007707 -0.000015613 -0.000007781 59 17 -0.000032893 -0.000020187 0.000045434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386536 RMS 0.000259640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt332 Step number 1 out of a maximum of 20 Point Number: 332 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13735 NET REACTION COORDINATE UP TO THIS POINT = 46.39647 # OF POINTS ALONG THE PATH = 332 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.092028 0.070436 0.127123 2 6 0 -2.602306 0.227064 -0.628839 3 6 0 -2.100281 -1.125823 -0.561832 4 6 0 -2.742146 -2.131281 -1.408046 5 6 0 -4.162132 -2.328988 -0.751677 6 6 0 -4.876871 -0.999028 -0.636914 7 1 0 -2.912796 0.448374 -1.655589 8 1 0 -2.897260 -1.764852 -2.425679 9 1 0 -2.203344 -3.080103 -1.423527 10 1 0 -4.703628 -3.027288 -1.394451 11 1 0 -4.048042 -2.815544 0.220997 12 1 0 -5.115557 -0.622986 -1.639317 13 6 0 -4.794389 1.420476 -0.022370 14 1 0 -4.815275 1.762992 -1.060072 15 1 0 -5.828146 1.287282 0.310110 16 1 0 -4.348110 2.197773 0.599080 17 6 0 -3.949232 -0.266976 1.609339 18 1 0 -3.344093 0.473642 2.137345 19 1 0 -4.946366 -0.256901 2.057300 20 1 0 -3.520632 -1.254080 1.797991 21 6 0 -1.111938 -1.573029 0.428399 22 1 0 -0.158748 -1.655977 -0.120089 23 1 0 -0.954307 -0.880878 1.252988 24 1 0 -1.327261 -2.583325 0.787066 25 6 0 -1.730803 1.354732 -0.082457 26 1 0 -2.329765 2.266596 -0.062796 27 1 0 -1.427517 1.168496 0.951421 28 6 0 -0.483430 1.602038 -0.949229 29 1 0 0.163693 0.719611 -0.933737 30 1 0 -0.800244 1.733368 -1.992017 31 6 0 1.388316 2.781100 0.243221 32 1 0 1.865294 3.731296 0.482066 33 6 0 0.284361 2.829550 -0.517611 34 6 0 -0.267176 4.139917 -1.009412 35 1 0 -1.308224 4.290343 -0.701632 36 1 0 0.311014 4.984909 -0.632662 37 1 0 -0.253067 4.183725 -2.104244 38 6 0 2.091959 1.577113 0.790497 39 1 0 1.503009 0.663972 0.652813 40 7 0 -7.874333 -0.863501 1.130529 41 1 0 -8.549437 -0.827884 0.373564 42 1 0 -8.036093 -1.739763 1.616536 43 1 0 -8.134946 -0.127003 1.778612 44 1 0 -5.834530 -1.126942 -0.110760 45 1 0 2.212604 1.705389 1.872929 46 6 0 3.478003 1.377785 0.145467 47 1 0 3.350737 1.258774 -0.934865 48 1 0 4.063249 2.295158 0.291477 49 6 0 4.251223 0.208296 0.702378 50 6 0 4.692327 0.338619 2.133001 51 1 0 3.843499 0.276721 2.822938 52 1 0 5.414106 -0.421298 2.430855 53 1 0 5.158003 1.316185 2.294428 54 6 0 4.516367 -0.845524 -0.087554 55 1 0 4.183726 -0.808778 -1.123383 56 6 0 5.269987 -2.073144 0.279834 57 1 0 4.728814 -2.975667 -0.008086 58 1 0 5.508386 -2.133701 1.339460 59 17 0 6.845932 -2.163003 -0.608495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665784 0.0820556 0.0724256 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.2628756280 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000083 -0.000000 -0.000039 Rot= 1.000000 -0.000061 -0.000002 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96728507 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13812144D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75295851D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055776 0.000094949 -0.000041110 2 6 0.000058131 -0.000002874 0.000087252 3 6 -0.000034649 0.000000430 -0.000037831 4 6 -0.000006792 -0.000010537 0.000037157 5 6 -0.000047203 0.000037690 -0.000045513 6 6 -0.000104961 -0.000098770 0.000041306 7 1 -0.000047307 0.000008792 -0.000028253 8 1 -0.000013892 0.000019753 -0.000046816 9 1 0.000030163 -0.000003091 -0.000004473 10 1 0.000006158 0.000018173 0.000014668 11 1 0.000004593 0.000016754 0.000017816 12 1 0.000012609 -0.000018969 0.000080881 13 6 0.000163779 -0.000015523 -0.000015485 14 1 0.000003730 -0.000023606 0.000000565 15 1 -0.000103880 -0.000042218 0.000010115 16 1 -0.000007967 0.000005982 0.000021530 17 6 0.000057374 -0.000010498 0.000030400 18 1 -0.000042720 -0.000029019 -0.000042136 19 1 0.000019557 0.000009228 -0.000016072 20 1 -0.000007924 0.000027362 0.000017383 21 6 0.000010496 0.000075202 -0.000035944 22 1 0.000023503 -0.000005022 -0.000033118 23 1 -0.000004349 0.000033933 0.000016367 24 1 -0.000013886 -0.000101568 0.000035787 25 6 -0.000011457 -0.000024385 -0.000017763 26 1 -0.000008911 0.000004512 -0.000010031 27 1 -0.000000039 -0.000013656 0.000034422 28 6 -0.000001682 0.000060229 -0.000056011 29 1 0.000014610 -0.000014983 0.000014866 30 1 0.000009800 0.000011030 0.000000598 31 6 0.000045153 0.000059133 0.000054620 32 1 -0.000002060 -0.000004611 0.000001301 33 6 -0.000075783 -0.000071775 -0.000065381 34 6 0.000109731 -0.000026032 0.000043116 35 1 -0.000175079 0.000000174 0.000041871 36 1 0.000060106 0.000077284 0.000084256 37 1 0.000021678 -0.000012981 -0.000170713 38 6 0.000005113 -0.000021990 0.000019438 39 1 0.000017782 0.000015128 0.000004767 40 7 0.000026355 -0.000006907 0.000247093 41 1 -0.000040609 0.000005752 0.000009010 42 1 -0.000013838 0.000117819 -0.000077346 43 1 0.000060889 -0.000160122 -0.000132683 44 1 0.000100814 0.000034261 -0.000111085 45 1 -0.000004122 0.000002618 -0.000026053 46 6 -0.000002789 0.000019297 -0.000002642 47 1 0.000010504 -0.000002253 0.000046014 48 1 -0.000006041 -0.000003560 -0.000003834 49 6 0.000010954 0.000030489 0.000022404 50 6 -0.000076662 0.000025779 -0.000073219 51 1 0.000010228 0.000017793 0.000013002 52 1 0.000009455 -0.000046160 0.000003509 53 1 0.000038762 0.000008830 0.000013920 54 6 0.000015869 -0.000007402 -0.000007466 55 1 -0.000002758 0.000007685 -0.000004150 56 6 -0.000022262 -0.000035275 0.000018533 57 1 -0.000026795 -0.000003787 0.000006841 58 1 -0.000007724 -0.000021137 0.000001871 59 17 0.000012021 -0.000007350 0.000012454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247093 RMS 0.000050684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt333 Step number 1 out of a maximum of 20 Point Number: 333 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13775 NET REACTION COORDINATE UP TO THIS POINT = 46.53421 # OF POINTS ALONG THE PATH = 333 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.092093 0.070251 0.127276 2 6 0 -2.601735 0.226599 -0.627920 3 6 0 -2.099947 -1.126331 -0.561183 4 6 0 -2.742061 -2.132096 -1.406756 5 6 0 -4.161851 -2.329903 -0.749993 6 6 0 -4.876123 -0.999908 -0.636713 7 1 0 -2.913022 0.448132 -1.654609 8 1 0 -2.897758 -1.765374 -2.424772 9 1 0 -2.202446 -3.080849 -1.422462 10 1 0 -4.703666 -3.028443 -1.392167 11 1 0 -4.048137 -2.815163 0.223034 12 1 0 -5.113437 -0.624287 -1.639270 13 6 0 -4.793366 1.419753 -0.023719 14 1 0 -4.812958 1.761845 -1.061253 15 1 0 -5.827847 1.288071 0.306446 16 1 0 -4.347429 2.196449 0.598767 17 6 0 -3.949850 -0.266064 1.609731 18 1 0 -3.347080 0.476080 2.137706 19 1 0 -4.947436 -0.257724 2.056297 20 1 0 -3.519558 -1.251944 1.799681 21 6 0 -1.110848 -1.573945 0.428692 22 1 0 -0.158863 -1.662339 -0.121240 23 1 0 -0.950136 -0.880197 1.251582 24 1 0 -1.329175 -2.583236 0.790485 25 6 0 -1.729851 1.354088 -0.081882 26 1 0 -2.328786 2.265856 -0.059795 27 1 0 -1.424216 1.166414 0.951271 28 6 0 -0.483911 1.603587 -0.950854 29 1 0 0.163322 0.720921 -0.938591 30 1 0 -0.802443 1.737854 -1.992728 31 6 0 1.386557 2.780862 0.246276 32 1 0 1.862368 3.730913 0.488106 33 6 0 0.283846 2.830092 -0.516458 34 6 0 -0.265291 4.140904 -1.010127 35 1 0 -1.319671 4.275462 -0.736369 36 1 0 0.291177 4.988254 -0.603739 37 1 0 -0.214608 4.196325 -2.105137 38 6 0 2.090619 1.575973 0.791171 39 1 0 1.502022 0.662938 0.651379 40 7 0 -7.874376 -0.861971 1.128998 41 1 0 -8.550234 -0.823664 0.370233 42 1 0 -8.038997 -1.739649 1.612854 43 1 0 -8.134950 -0.125559 1.776797 44 1 0 -5.834598 -1.127154 -0.112049 45 1 0 2.211085 1.701862 1.873876 46 6 0 3.476925 1.378223 0.146080 47 1 0 3.350120 1.260253 -0.934335 48 1 0 4.061568 2.295766 0.293204 49 6 0 4.250759 0.208489 0.701772 50 6 0 4.692369 0.338125 2.131951 51 1 0 3.844967 0.275000 2.823224 52 1 0 5.415674 -0.421002 2.428601 53 1 0 5.157154 1.316153 2.293493 54 6 0 4.515859 -0.845241 -0.088495 55 1 0 4.182905 -0.808531 -1.124262 56 6 0 5.269368 -2.073129 0.278639 57 1 0 4.728292 -2.975479 -0.009782 58 1 0 5.507405 -2.134110 1.338296 59 17 0 6.846045 -2.162534 -0.608901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3665649 0.0820660 0.0724307 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.2410145669 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000011 -0.000006 -0.000067 Rot= 1.000000 -0.000040 0.000018 -0.000004 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96727259 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13903057D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75254225D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140180 -0.000288990 0.000018798 2 6 0.000021989 0.000002247 -0.000162399 3 6 0.000163974 -0.000051968 0.000139635 4 6 0.000023095 -0.000104719 -0.000287252 5 6 0.000013498 0.000126874 -0.000240930 6 6 -0.000169590 0.000053738 0.000170769 7 1 0.000067167 -0.000043398 0.000068477 8 1 0.000036018 -0.000142015 0.000263640 9 1 -0.000113588 0.000179359 -0.000010908 10 1 0.000029060 -0.000023449 0.000000022 11 1 0.000071987 -0.000100148 0.000168348 12 1 -0.000035880 0.000022738 -0.000122914 13 6 0.000034262 0.000254662 0.000117777 14 1 0.000093857 0.000096889 -0.000188263 15 1 -0.000206812 -0.000132449 0.000151410 16 1 -0.000055057 0.000072632 -0.000066078 17 6 -0.000055087 -0.000013851 -0.000093857 18 1 0.000078172 0.000094361 0.000043208 19 1 -0.000090051 0.000015464 0.000067200 20 1 0.000055412 -0.000101455 0.000007966 21 6 -0.000146387 -0.000151480 0.000034525 22 1 -0.000043799 0.000055124 0.000029905 23 1 0.000012810 -0.000085965 -0.000100134 24 1 0.000049571 0.000287210 -0.000102941 25 6 0.000178869 -0.000052047 0.000027736 26 1 -0.000047810 0.000016769 0.000022777 27 1 -0.000045210 0.000040127 -0.000109138 28 6 0.000015636 -0.000111650 0.000066104 29 1 -0.000051048 0.000077315 -0.000008498 30 1 -0.000015391 -0.000008716 0.000003819 31 6 -0.000044396 0.000013354 0.000027950 32 1 -0.000010534 -0.000016150 -0.000009884 33 6 0.000000183 0.000051512 0.000036149 34 6 -0.000467430 0.000382265 -0.000428679 35 1 0.000935408 -0.000002187 -0.000203177 36 1 -0.000353051 -0.000498182 -0.000356606 37 1 -0.000104813 0.000087870 0.000937280 38 6 -0.000012784 -0.000039476 0.000041691 39 1 0.000005412 0.000009043 -0.000005980 40 7 -0.001136680 -0.000517497 -0.001118541 41 1 0.001085404 -0.000104581 0.001180896 42 1 0.000051805 0.000697903 -0.000205565 43 1 0.000029850 -0.000118642 0.000184731 44 1 0.000086260 0.000040497 -0.000024697 45 1 -0.000002296 0.000007437 -0.000011172 46 6 0.000018616 -0.000027492 -0.000027574 47 1 -0.000025630 0.000008105 -0.000012947 48 1 0.000009160 0.000001404 0.000003708 49 6 -0.000086085 -0.000095682 -0.000085542 50 6 0.000253584 0.000066109 0.000086469 51 1 -0.000138134 -0.000010837 0.000021078 52 1 -0.000048451 0.000005494 -0.000013375 53 1 0.000043243 -0.000011283 0.000025819 54 6 -0.000034574 0.000044401 -0.000004846 55 1 0.000007832 0.000031821 0.000013990 56 6 0.000040134 0.000076321 0.000011348 57 1 -0.000029542 -0.000029530 -0.000025676 58 1 -0.000012466 -0.000022801 0.000019158 59 17 -0.000069873 -0.000012402 0.000035193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180896 RMS 0.000239526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt334 Step number 1 out of a maximum of 20 Point Number: 334 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14110 NET REACTION COORDINATE UP TO THIS POINT = 46.67532 # OF POINTS ALONG THE PATH = 334 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090267 0.069719 0.127698 2 6 0 -2.601233 0.226829 -0.629719 3 6 0 -2.099072 -1.125930 -0.564466 4 6 0 -2.742170 -2.130806 -1.410648 5 6 0 -4.161356 -2.328938 -0.752994 6 6 0 -4.875970 -0.999246 -0.636391 7 1 0 -2.913422 0.449066 -1.655839 8 1 0 -2.898420 -1.763716 -2.427823 9 1 0 -2.203296 -3.079480 -1.427500 10 1 0 -4.703680 -3.026734 -1.395538 11 1 0 -4.045875 -2.816095 0.219388 12 1 0 -5.115458 -0.622357 -1.638209 13 6 0 -4.792590 1.420019 -0.019594 14 1 0 -4.812533 1.765003 -1.056578 15 1 0 -5.826946 1.285244 0.312014 16 1 0 -4.347030 2.195983 0.604156 17 6 0 -3.945756 -0.268958 1.609471 18 1 0 -3.339666 0.470888 2.137300 19 1 0 -4.942387 -0.258631 2.058548 20 1 0 -3.517454 -1.256427 1.796849 21 6 0 -1.109374 -1.573905 0.423985 22 1 0 -0.157443 -1.658724 -0.126638 23 1 0 -0.948972 -0.881719 1.247960 24 1 0 -1.325517 -2.583838 0.783519 25 6 0 -1.729012 1.353979 -0.083419 26 1 0 -2.328427 2.265639 -0.060512 27 1 0 -1.423427 1.165966 0.949487 28 6 0 -0.483483 1.603604 -0.952362 29 1 0 0.163993 0.721316 -0.940171 30 1 0 -0.802350 1.737434 -1.994185 31 6 0 1.386114 2.781612 0.245224 32 1 0 1.862205 3.731581 0.486675 33 6 0 0.284003 2.830535 -0.518537 34 6 0 -0.265430 4.141223 -1.011971 35 1 0 -1.312604 4.284171 -0.722410 36 1 0 0.301392 4.986776 -0.619618 37 1 0 -0.231618 4.191845 -2.106044 38 6 0 2.089401 1.576756 0.791334 39 1 0 1.500809 0.663770 0.651203 40 7 0 -7.871089 -0.863745 1.135198 41 1 0 -8.545627 -0.823679 0.378999 42 1 0 -8.034138 -1.741405 1.617042 43 1 0 -8.130241 -0.130127 1.786902 44 1 0 -5.832984 -1.127410 -0.110081 45 1 0 2.208888 1.702934 1.874078 46 6 0 3.476187 1.378974 0.147120 47 1 0 3.349832 1.261755 -0.933419 48 1 0 4.060962 2.296316 0.295026 49 6 0 4.249182 0.208813 0.702868 50 6 0 4.690691 0.338145 2.133456 51 1 0 3.841886 0.277173 2.823604 52 1 0 5.411512 -0.422712 2.431019 53 1 0 5.157714 1.314997 2.295017 54 6 0 4.514029 -0.844626 -0.087652 55 1 0 4.181516 -0.807020 -1.123453 56 6 0 5.266479 -2.073029 0.279464 57 1 0 4.725055 -2.974904 -0.009986 58 1 0 5.503296 -2.134789 1.339325 59 17 0 6.843840 -2.163296 -0.606578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3663455 0.0821150 0.0724730 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.4321862311 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000109 0.000006 0.000012 Rot= 1.000000 -0.000056 -0.000015 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96728696 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13910031D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75315970D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014625 0.000041439 0.000023235 2 6 0.000022585 0.000098407 -0.000003692 3 6 -0.000101508 -0.000056208 -0.000081199 4 6 0.000011388 0.000034842 0.000058861 5 6 0.000024076 -0.000059114 0.000093947 6 6 0.000130929 0.000067204 -0.000092980 7 1 0.000006497 -0.000007047 0.000006103 8 1 0.000000514 0.000044381 -0.000074560 9 1 0.000039720 -0.000055921 -0.000002035 10 1 0.000001921 -0.000013551 0.000006983 11 1 -0.000041742 0.000038629 -0.000073397 12 1 0.000012243 0.000004362 0.000022492 13 6 -0.000103432 -0.000073518 0.000058035 14 1 -0.000038048 -0.000054282 0.000053039 15 1 0.000184390 0.000062206 -0.000103073 16 1 -0.000029322 -0.000024966 -0.000007675 17 6 0.000006386 -0.000038884 -0.000001293 18 1 -0.000010024 0.000008871 -0.000022144 19 1 0.000019742 -0.000004184 -0.000004493 20 1 -0.000008159 0.000024116 0.000014422 21 6 0.000075913 -0.000013318 -0.000073591 22 1 -0.000030740 -0.000002991 0.000015705 23 1 -0.000014051 0.000034295 0.000025079 24 1 0.000008320 -0.000051498 0.000015096 25 6 -0.000070118 0.000038523 0.000005637 26 1 0.000051934 -0.000050457 -0.000026266 27 1 0.000005414 -0.000000722 0.000007435 28 6 -0.000004812 0.000047435 -0.000021808 29 1 0.000010312 0.000000810 0.000013285 30 1 0.000008703 0.000003062 0.000001520 31 6 -0.000087740 -0.000041160 -0.000054866 32 1 -0.000010997 0.000001863 -0.000013676 33 6 0.000085817 -0.000000592 0.000033612 34 6 0.000140161 -0.000064443 0.000120835 35 1 -0.000231443 0.000020462 0.000066342 36 1 0.000095093 0.000098598 0.000052285 37 1 -0.000006536 -0.000039113 -0.000209293 38 6 -0.000009041 0.000024927 -0.000024592 39 1 0.000013966 0.000008166 -0.000003694 40 7 0.000529460 0.000266030 0.000498335 41 1 -0.000491614 0.000069139 -0.000490297 42 1 -0.000048367 -0.000341327 0.000137148 43 1 0.000037734 -0.000032734 -0.000104737 44 1 -0.000101315 -0.000002509 0.000077321 45 1 0.000009792 0.000011254 0.000003817 46 6 -0.000031599 0.000019135 0.000041155 47 1 -0.000003402 -0.000023036 -0.000015475 48 1 -0.000002816 0.000000123 0.000010191 49 6 0.000048646 0.000051664 0.000083173 50 6 -0.000143645 0.000008360 -0.000039503 51 1 0.000040627 0.000028648 -0.000013180 52 1 0.000033079 -0.000074610 0.000008396 53 1 0.000041565 0.000037865 0.000017138 54 6 -0.000013233 -0.000004767 -0.000013503 55 1 -0.000003079 -0.000004503 -0.000034141 56 6 0.000008129 -0.000036951 -0.000012417 57 1 -0.000018961 -0.000005639 -0.000009904 58 1 0.000004050 -0.000018548 0.000031905 59 17 -0.000038736 0.000001781 0.000024960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529460 RMS 0.000098418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt335 Step number 1 out of a maximum of 20 Point Number: 335 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13153 NET REACTION COORDINATE UP TO THIS POINT = 46.80685 # OF POINTS ALONG THE PATH = 335 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090458 0.069192 0.128164 2 6 0 -2.601806 0.227545 -0.629701 3 6 0 -2.099258 -1.125407 -0.565880 4 6 0 -2.742006 -2.129609 -1.412625 5 6 0 -4.160889 -2.329410 -0.753917 6 6 0 -4.875540 -0.999929 -0.636091 7 1 0 -2.914623 0.450301 -1.655613 8 1 0 -2.899546 -1.760667 -2.429537 9 1 0 -2.201946 -3.078140 -1.431665 10 1 0 -4.703132 -3.026744 -1.397128 11 1 0 -4.045127 -2.817495 0.217588 12 1 0 -5.115668 -0.622327 -1.637249 13 6 0 -4.792461 1.418621 -0.019375 14 1 0 -4.813959 1.762475 -1.056206 15 1 0 -5.826060 1.285429 0.311656 16 1 0 -4.346451 2.194509 0.604097 17 6 0 -3.944769 -0.270306 1.609508 18 1 0 -3.335090 0.466919 2.136640 19 1 0 -4.940536 -0.256881 2.060051 20 1 0 -3.519855 -1.259298 1.795759 21 6 0 -1.108388 -1.573770 0.421968 22 1 0 -0.155451 -1.651227 -0.127721 23 1 0 -0.952922 -0.884048 1.249326 24 1 0 -1.320294 -2.587009 0.776492 25 6 0 -1.729952 1.354978 -0.083788 26 1 0 -2.328615 2.266721 -0.063787 27 1 0 -1.425292 1.168289 0.949834 28 6 0 -0.483160 1.603557 -0.951521 29 1 0 0.164634 0.721414 -0.936270 30 1 0 -0.800224 1.735016 -1.994138 31 6 0 1.387399 2.782489 0.242596 32 1 0 1.864885 3.732585 0.480807 33 6 0 0.284377 2.830943 -0.519602 34 6 0 -0.266887 4.141586 -1.011249 35 1 0 -1.303308 4.300013 -0.687041 36 1 0 0.322780 4.986114 -0.649850 37 1 0 -0.271062 4.176339 -2.107751 38 6 0 2.089804 1.578455 0.791211 39 1 0 1.500676 0.665505 0.653287 40 7 0 -7.869445 -0.863362 1.137396 41 1 0 -8.550487 -0.820384 0.382115 42 1 0 -8.032142 -1.743224 1.618080 43 1 0 -8.126725 -0.130235 1.789737 44 1 0 -5.832368 -1.128651 -0.109012 45 1 0 2.209257 1.707166 1.873595 46 6 0 3.476416 1.378713 0.147680 47 1 0 3.350496 1.260492 -0.932857 48 1 0 4.061734 2.295777 0.295233 49 6 0 4.248663 0.208278 0.703877 50 6 0 4.688692 0.337277 2.134473 51 1 0 3.839722 0.280992 2.824367 52 1 0 5.406517 -0.425964 2.433978 53 1 0 5.159290 1.312729 2.295196 54 6 0 4.513650 -0.845175 -0.086829 55 1 0 4.181884 -0.807417 -1.122930 56 6 0 5.265932 -2.073887 0.279876 57 1 0 4.724658 -2.975497 -0.010309 58 1 0 5.502439 -2.136208 1.339830 59 17 0 6.843571 -2.163213 -0.606010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3662548 0.0821259 0.0724818 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.4393428787 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000007 -0.000002 -0.000016 Rot= 1.000000 -0.000012 -0.000008 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96727041 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13743569D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75346530D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260396 -0.000302149 -0.000062266 2 6 0.000048284 -0.000155497 -0.000162811 3 6 0.000212201 0.000055203 0.000163356 4 6 0.000013661 -0.000131327 -0.000324453 5 6 0.000103321 0.000040241 -0.000217030 6 6 -0.000148232 0.000015430 0.000140882 7 1 0.000026715 -0.000035603 0.000055421 8 1 0.000020922 -0.000129698 0.000256454 9 1 -0.000152873 0.000221498 0.000038731 10 1 0.000010142 0.000024558 0.000023712 11 1 0.000044170 -0.000036049 0.000110186 12 1 -0.000039821 0.000003637 -0.000106617 13 6 0.000172251 0.000260354 0.000157076 14 1 0.000140481 0.000125730 -0.000229857 15 1 -0.000460829 -0.000142045 0.000248128 16 1 -0.000028889 0.000057867 -0.000083245 17 6 -0.000030953 -0.000013487 -0.000033054 18 1 -0.000019232 0.000085525 0.000027111 19 1 -0.000058795 0.000020705 0.000053400 20 1 0.000059725 -0.000059879 0.000004859 21 6 -0.000327269 -0.000212618 0.000010677 22 1 0.000040873 0.000035623 -0.000006305 23 1 0.000037338 -0.000095667 -0.000088665 24 1 0.000067606 0.000378614 -0.000060213 25 6 0.000236708 -0.000083472 0.000027477 26 1 -0.000152063 0.000119484 0.000071733 27 1 -0.000055817 0.000038819 -0.000090920 28 6 0.000000913 -0.000210278 0.000111307 29 1 -0.000047201 0.000069926 -0.000023800 30 1 -0.000029815 0.000005037 -0.000002689 31 6 0.000075121 0.000053401 -0.000045944 32 1 -0.000008822 -0.000011460 0.000029961 33 6 -0.000034825 0.000117681 0.000004146 34 6 -0.000568104 0.000091756 -0.000433954 35 1 0.000685331 -0.000056837 -0.000246653 36 1 -0.000216188 -0.000238193 -0.000054820 37 1 0.000068936 0.000157973 0.000671957 38 6 0.000010798 -0.000046088 -0.000029891 39 1 0.000002588 0.000002198 -0.000003804 40 7 -0.001715587 -0.000604959 -0.001895761 41 1 0.001716686 -0.000268333 0.001788527 42 1 0.000014888 0.000723824 -0.000277544 43 1 0.000019994 0.000103475 0.000431139 44 1 -0.000002079 0.000016090 -0.000043867 45 1 0.000009031 0.000003265 0.000054983 46 6 0.000053918 -0.000002692 -0.000081999 47 1 -0.000024098 0.000044865 0.000016699 48 1 0.000027269 -0.000011062 -0.000023259 49 6 -0.000127299 -0.000129545 -0.000098927 50 6 0.000298767 0.000066647 0.000136613 51 1 -0.000158003 -0.000027139 0.000018138 52 1 -0.000053128 0.000029112 -0.000038964 53 1 0.000051039 -0.000038721 0.000014433 54 6 -0.000011466 0.000045069 0.000021869 55 1 -0.000003644 0.000043161 0.000011378 56 6 0.000046165 0.000084227 0.000041449 57 1 -0.000039640 -0.000058713 -0.000029354 58 1 0.000014766 -0.000025750 -0.000006618 59 17 -0.000076330 -0.000013732 0.000061480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895761 RMS 0.000315232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt336 Step number 1 out of a maximum of 20 Point Number: 336 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14747 NET REACTION COORDINATE UP TO THIS POINT = 46.95432 # OF POINTS ALONG THE PATH = 336 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.089010 0.068508 0.128324 2 6 0 -2.601161 0.227762 -0.631169 3 6 0 -2.098456 -1.125000 -0.568610 4 6 0 -2.742057 -2.128880 -1.415474 5 6 0 -4.160223 -2.328957 -0.755862 6 6 0 -4.875311 -0.999687 -0.636038 7 1 0 -2.914808 0.451303 -1.656520 8 1 0 -2.900099 -1.760125 -2.431851 9 1 0 -2.202666 -3.077309 -1.434723 10 1 0 -4.703103 -3.026013 -1.398769 11 1 0 -4.043266 -2.817673 0.215428 12 1 0 -5.116846 -0.621411 -1.636851 13 6 0 -4.792320 1.418531 -0.016266 14 1 0 -4.815106 1.763893 -1.052985 15 1 0 -5.825685 1.283597 0.317567 16 1 0 -4.345402 2.194230 0.606734 17 6 0 -3.942090 -0.272273 1.609356 18 1 0 -3.335051 0.466792 2.137208 19 1 0 -4.937936 -0.262746 2.060248 20 1 0 -3.513436 -1.260031 1.794506 21 6 0 -1.107291 -1.573915 0.417967 22 1 0 -0.155512 -1.655045 -0.133345 23 1 0 -0.947776 -0.883554 1.243710 24 1 0 -1.321158 -2.585230 0.774891 25 6 0 -1.729038 1.354716 -0.084328 26 1 0 -2.328541 2.266229 -0.060925 27 1 0 -1.423091 1.166209 0.948374 28 6 0 -0.483895 1.605284 -0.953507 29 1 0 0.163987 0.723260 -0.941748 30 1 0 -0.803178 1.739196 -1.995216 31 6 0 1.386429 2.782965 0.242547 32 1 0 1.863171 3.732810 0.483130 33 6 0 0.283700 2.832248 -0.520041 34 6 0 -0.266790 4.143166 -1.011649 35 1 0 -1.309726 4.291504 -0.709006 36 1 0 0.308387 4.988032 -0.629993 37 1 0 -0.247022 4.189308 -2.106307 38 6 0 2.088936 1.578099 0.789525 39 1 0 1.500286 0.665221 0.648907 40 7 0 -7.866618 -0.865173 1.142612 41 1 0 -8.543518 -0.820686 0.388070 42 1 0 -8.029940 -1.744982 1.621020 43 1 0 -8.123233 -0.133925 1.797925 44 1 0 -5.831322 -1.129210 -0.107721 45 1 0 2.207122 1.704539 1.872441 46 6 0 3.476390 1.379644 0.147297 47 1 0 3.351551 1.262613 -0.933496 48 1 0 4.061403 2.296664 0.296252 49 6 0 4.247871 0.208836 0.703881 50 6 0 4.687936 0.337602 2.134892 51 1 0 3.838182 0.279883 2.824094 52 1 0 5.406022 -0.425410 2.433784 53 1 0 5.157878 1.313122 2.296421 54 6 0 4.512442 -0.844783 -0.086588 55 1 0 4.181078 -0.806651 -1.122791 56 6 0 5.263563 -2.073959 0.280731 57 1 0 4.721967 -2.975240 -0.010204 58 1 0 5.498963 -2.136703 1.340887 59 17 0 6.841931 -2.164440 -0.603384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3660129 0.0821637 0.0725086 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.5346830580 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000085 0.000018 -0.000022 Rot= 1.000000 -0.000082 -0.000004 -0.000017 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729110 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13869311D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75358450D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036893 0.000054084 0.000000039 2 6 -0.000003062 0.000011945 0.000026587 3 6 -0.000029141 0.000006206 -0.000050353 4 6 -0.000030873 0.000007627 0.000021551 5 6 0.000006296 0.000018293 -0.000006375 6 6 -0.000002412 -0.000042248 -0.000010938 7 1 -0.000015501 0.000006193 -0.000009049 8 1 -0.000005170 0.000015534 -0.000027844 9 1 0.000021200 -0.000000312 0.000005919 10 1 0.000003134 0.000005401 0.000003287 11 1 0.000000945 0.000017611 -0.000005875 12 1 0.000001564 -0.000009811 0.000039415 13 6 0.000009816 -0.000045555 0.000032342 14 1 -0.000000611 -0.000014558 0.000006459 15 1 0.000050993 -0.000006535 -0.000026038 16 1 -0.000023686 0.000012001 0.000007655 17 6 0.000025479 -0.000044159 0.000015905 18 1 -0.000024013 0.000004765 -0.000014578 19 1 0.000031471 0.000007854 -0.000029499 20 1 -0.000007082 0.000035636 0.000015012 21 6 0.000034311 0.000009041 -0.000025856 22 1 -0.000000410 -0.000009556 -0.000010719 23 1 -0.000009631 0.000024414 0.000011111 24 1 0.000006954 -0.000048315 0.000021755 25 6 -0.000018810 0.000026211 -0.000020123 26 1 0.000007375 -0.000032440 -0.000009511 27 1 0.000005540 -0.000010367 0.000015415 28 6 -0.000010168 -0.000006595 -0.000043069 29 1 -0.000003359 0.000019384 0.000003026 30 1 0.000013106 -0.000001323 0.000018445 31 6 0.000042996 0.000003837 0.000036531 32 1 0.000004031 0.000006020 0.000008867 33 6 -0.000047104 -0.000013261 -0.000030945 34 6 0.000062824 -0.000054307 0.000059283 35 1 -0.000127789 -0.000004434 0.000029437 36 1 0.000060105 0.000066855 0.000071540 37 1 0.000012475 -0.000004957 -0.000165855 38 6 -0.000028285 -0.000005685 0.000007060 39 1 0.000008644 0.000012723 0.000009088 40 7 0.000198491 0.000084795 0.000207289 41 1 -0.000183566 0.000025386 -0.000173108 42 1 -0.000025718 -0.000115827 0.000046408 43 1 0.000039096 -0.000035719 -0.000038766 44 1 0.000011182 0.000022490 -0.000040517 45 1 -0.000003279 0.000005906 -0.000024009 46 6 0.000012361 0.000028791 -0.000005049 47 1 0.000001794 -0.000009228 0.000021201 48 1 0.000012645 -0.000005095 -0.000000006 49 6 0.000004712 0.000003525 0.000011764 50 6 -0.000059645 0.000013018 -0.000024855 51 1 0.000019398 0.000015359 -0.000011460 52 1 0.000003432 -0.000039019 0.000004682 53 1 0.000035986 0.000010521 0.000010376 54 6 -0.000012934 0.000021147 -0.000001829 55 1 0.000000815 0.000007761 0.000000801 56 6 -0.000001601 -0.000018457 0.000009219 57 1 -0.000024689 -0.000010956 -0.000001730 58 1 -0.000001643 -0.000014626 0.000009753 59 17 -0.000012097 -0.000006988 0.000020736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207289 RMS 0.000041800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt337 Step number 1 out of a maximum of 20 Point Number: 337 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12913 NET REACTION COORDINATE UP TO THIS POINT = 47.08345 # OF POINTS ALONG THE PATH = 337 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.088422 0.068201 0.129222 2 6 0 -2.601123 0.228044 -0.631342 3 6 0 -2.097990 -1.124775 -0.570490 4 6 0 -2.742480 -2.128334 -1.416961 5 6 0 -4.159855 -2.329059 -0.755928 6 6 0 -4.874686 -1.000064 -0.635269 7 1 0 -2.916188 0.452513 -1.656200 8 1 0 -2.901509 -1.759023 -2.433241 9 1 0 -2.202376 -3.076672 -1.437350 10 1 0 -4.703371 -3.026074 -1.398403 11 1 0 -4.041469 -2.817957 0.215257 12 1 0 -5.116339 -0.621339 -1.635774 13 6 0 -4.791160 1.417815 -0.014897 14 1 0 -4.813490 1.764113 -1.051139 15 1 0 -5.824472 1.283482 0.317642 16 1 0 -4.344443 2.192719 0.609576 17 6 0 -3.940205 -0.273092 1.609868 18 1 0 -3.335368 0.467402 2.137996 19 1 0 -4.936204 -0.266318 2.060281 20 1 0 -3.509117 -1.259630 1.794927 21 6 0 -1.104956 -1.574567 0.414534 22 1 0 -0.154994 -1.660331 -0.139087 23 1 0 -0.941921 -0.883351 1.239040 24 1 0 -1.321211 -2.585319 0.773524 25 6 0 -1.727902 1.354223 -0.085016 26 1 0 -2.327048 2.265572 -0.058544 27 1 0 -1.419022 1.163753 0.946632 28 6 0 -0.484692 1.606872 -0.956693 29 1 0 0.163120 0.724706 -0.948676 30 1 0 -0.805968 1.743918 -1.997278 31 6 0 1.384401 2.782591 0.244440 32 1 0 1.860059 3.732204 0.488299 33 6 0 0.282928 2.832734 -0.520304 34 6 0 -0.265170 4.144186 -1.013485 35 1 0 -1.320734 4.276901 -0.744868 36 1 0 0.288197 4.990728 -0.602196 37 1 0 -0.209007 4.202818 -2.107682 38 6 0 2.086967 1.576696 0.788993 39 1 0 1.499013 0.663904 0.644924 40 7 0 -7.864762 -0.864762 1.146026 41 1 0 -8.543672 -0.814444 0.390097 42 1 0 -8.030708 -1.747097 1.620102 43 1 0 -8.120806 -0.135644 1.803390 44 1 0 -5.830472 -1.129169 -0.107211 45 1 0 2.203678 1.699992 1.872281 46 6 0 3.475606 1.380330 0.148254 47 1 0 3.352424 1.264503 -0.932858 48 1 0 4.059768 2.297515 0.299460 49 6 0 4.247031 0.209146 0.704182 50 6 0 4.686819 0.337257 2.135140 51 1 0 3.837646 0.278960 2.824733 52 1 0 5.405523 -0.425510 2.433620 53 1 0 5.156386 1.312944 2.297097 54 6 0 4.511566 -0.844319 -0.086559 55 1 0 4.180602 -0.805819 -1.122837 56 6 0 5.262022 -2.073998 0.280752 57 1 0 4.720276 -2.974865 -0.011051 58 1 0 5.496357 -2.137331 1.341112 59 17 0 6.841201 -2.164492 -0.602113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3658970 0.0821904 0.0725319 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.5816957060 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000060 -0.000010 -0.000079 Rot= 1.000000 -0.000056 0.000007 -0.000007 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96727923 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13997682D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75297967D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227149 -0.000252665 -0.000106707 2 6 0.000093546 -0.000125996 -0.000134792 3 6 0.000127365 0.000034817 0.000108459 4 6 0.000077271 -0.000139856 -0.000149943 5 6 0.000116527 -0.000112295 0.000044834 6 6 0.000063667 0.000177643 -0.000035588 7 1 0.000035991 -0.000049951 0.000053061 8 1 -0.000004816 -0.000040617 0.000113368 9 1 -0.000106674 0.000144179 0.000007607 10 1 0.000023851 0.000014137 0.000023711 11 1 -0.000037513 0.000053384 -0.000083416 12 1 -0.000009776 0.000007103 -0.000037660 13 6 0.000133237 0.000301711 0.000149178 14 1 0.000058829 0.000035633 -0.000091358 15 1 -0.000268088 -0.000090326 0.000134678 16 1 -0.000075223 -0.000027816 -0.000122803 17 6 -0.000102049 0.000026492 -0.000001903 18 1 0.000033877 0.000051096 0.000018074 19 1 -0.000016753 0.000013884 0.000052756 20 1 0.000035603 -0.000059017 -0.000015012 21 6 -0.000261864 -0.000204569 -0.000030739 22 1 0.000017758 0.000049690 0.000001335 23 1 0.000006982 -0.000078202 -0.000076523 24 1 0.000065105 0.000303852 -0.000069599 25 6 0.000160869 -0.000090394 0.000079285 26 1 -0.000102366 0.000113547 0.000040266 27 1 -0.000052733 0.000046763 -0.000088933 28 6 0.000029126 -0.000070803 0.000053608 29 1 0.000006065 0.000025475 -0.000004176 30 1 -0.000025622 0.000002423 -0.000030768 31 6 -0.000172862 -0.000022115 -0.000098239 32 1 -0.000028291 -0.000016306 -0.000013664 33 6 0.000159522 0.000106600 0.000117319 34 6 -0.000374448 0.000212350 -0.000323964 35 1 0.000714565 0.000006575 -0.000128374 36 1 -0.000225535 -0.000300414 -0.000265374 37 1 -0.000095509 0.000046046 0.000691650 38 6 0.000000231 -0.000068239 -0.000044952 39 1 0.000006214 0.000011842 0.000001543 40 7 -0.001324006 -0.000275935 -0.001638427 41 1 0.001346115 -0.000242096 0.001444189 42 1 -0.000016655 0.000379650 -0.000129967 43 1 0.000027650 0.000100205 0.000359481 44 1 -0.000167927 -0.000054816 0.000098291 45 1 0.000009713 0.000021307 0.000072258 46 6 -0.000034440 0.000003121 -0.000034394 47 1 -0.000018020 0.000031756 0.000018072 48 1 0.000005858 -0.000009289 -0.000014106 49 6 -0.000060142 -0.000030997 -0.000015674 50 6 0.000184959 0.000017499 0.000064996 51 1 -0.000101430 -0.000004963 0.000017372 52 1 -0.000047698 0.000009795 -0.000017325 53 1 0.000035383 -0.000015789 0.000005732 54 6 -0.000008999 0.000021436 0.000025806 55 1 -0.000007842 0.000016901 -0.000024842 56 6 0.000002956 0.000060411 0.000002260 57 1 -0.000022566 -0.000032567 -0.000020574 58 1 0.000017092 -0.000016618 0.000003612 59 17 -0.000053231 -0.000014670 0.000046995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638427 RMS 0.000254840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt338 Step number 1 out of a maximum of 20 Point Number: 338 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14940 NET REACTION COORDINATE UP TO THIS POINT = 47.23286 # OF POINTS ALONG THE PATH = 338 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.086663 0.067364 0.129326 2 6 0 -2.600477 0.228026 -0.632905 3 6 0 -2.097043 -1.124549 -0.573610 4 6 0 -2.742275 -2.127328 -1.420590 5 6 0 -4.158773 -2.328852 -0.758138 6 6 0 -4.874170 -1.000106 -0.635071 7 1 0 -2.916501 0.453261 -1.657228 8 1 0 -2.902808 -1.756935 -2.436058 9 1 0 -2.202490 -3.075459 -1.442551 10 1 0 -4.702831 -3.025228 -1.400747 11 1 0 -4.039523 -2.818599 0.212305 12 1 0 -5.117709 -0.620437 -1.634836 13 6 0 -4.790655 1.417346 -0.011774 14 1 0 -4.814883 1.764831 -1.047781 15 1 0 -5.823610 1.281109 0.323213 16 1 0 -4.343319 2.191953 0.612258 17 6 0 -3.936742 -0.275382 1.609604 18 1 0 -3.329670 0.463531 2.137465 19 1 0 -4.931879 -0.267439 2.062017 20 1 0 -3.506787 -1.262913 1.792712 21 6 0 -1.103394 -1.574767 0.409947 22 1 0 -0.153083 -1.655731 -0.144010 23 1 0 -0.941544 -0.885373 1.236067 24 1 0 -1.316609 -2.586436 0.766413 25 6 0 -1.727457 1.354234 -0.085956 26 1 0 -2.327277 2.265513 -0.059059 27 1 0 -1.418982 1.163606 0.945645 28 6 0 -0.484365 1.607151 -0.957422 29 1 0 0.163955 0.725389 -0.949132 30 1 0 -0.805810 1.743533 -1.998100 31 6 0 1.384286 2.783543 0.242912 32 1 0 1.860536 3.733086 0.485734 33 6 0 0.283123 2.833546 -0.522022 34 6 0 -0.265756 4.144780 -1.014588 35 1 0 -1.312765 4.288020 -0.724448 36 1 0 0.301644 4.989856 -0.622093 37 1 0 -0.232513 4.195800 -2.108637 38 6 0 2.085899 1.577887 0.789335 39 1 0 1.497681 0.665182 0.645863 40 7 0 -7.861578 -0.865003 1.151508 41 1 0 -8.539203 -0.813590 0.398420 42 1 0 -8.026509 -1.747666 1.624075 43 1 0 -8.114931 -0.137476 1.812429 44 1 0 -5.829126 -1.130704 -0.105329 45 1 0 2.202000 1.702457 1.872704 46 6 0 3.474684 1.380846 0.149310 47 1 0 3.351759 1.265612 -0.931833 48 1 0 4.059306 2.297680 0.300830 49 6 0 4.245243 0.209154 0.705311 50 6 0 4.684672 0.336616 2.136587 51 1 0 3.834285 0.281325 2.825215 52 1 0 5.400436 -0.428326 2.436036 53 1 0 5.157211 1.310843 2.298366 54 6 0 4.509738 -0.843980 -0.085804 55 1 0 4.179155 -0.804712 -1.122213 56 6 0 5.259386 -2.074158 0.281243 57 1 0 4.717475 -2.974656 -0.011653 58 1 0 5.492924 -2.138431 1.341725 59 17 0 6.839305 -2.164896 -0.600171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3656857 0.0822387 0.0725720 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.7583444161 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000086 0.000011 0.000019 Rot= 1.000000 -0.000053 -0.000015 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729446 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13918020D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75364577D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045162 -0.000001725 0.000011022 2 6 0.000005061 0.000088336 -0.000005976 3 6 -0.000047225 -0.000054594 -0.000052634 4 6 0.000005558 0.000037070 -0.000020381 5 6 -0.000015776 0.000020115 -0.000014354 6 6 0.000059767 0.000033432 -0.000002459 7 1 0.000018526 -0.000016808 0.000021530 8 1 0.000013262 -0.000008284 0.000010114 9 1 0.000012806 -0.000014635 -0.000004122 10 1 0.000000854 -0.000018228 0.000002779 11 1 0.000000888 -0.000010682 0.000012698 12 1 0.000003312 -0.000003964 0.000014284 13 6 -0.000081042 -0.000057559 0.000026632 14 1 -0.000013613 -0.000025411 0.000023918 15 1 0.000121622 0.000020807 -0.000055219 16 1 -0.000017054 0.000022400 0.000007955 17 6 -0.000010079 -0.000067056 -0.000025497 18 1 0.000011615 0.000040274 0.000000654 19 1 0.000012860 0.000000409 -0.000006032 20 1 -0.000000525 0.000008802 0.000012906 21 6 0.000035470 0.000008712 -0.000038324 22 1 -0.000023716 -0.000002397 0.000010764 23 1 -0.000010132 0.000012369 -0.000005382 24 1 0.000003451 -0.000026778 0.000002118 25 6 -0.000037505 0.000030058 0.000005829 26 1 0.000038927 -0.000047704 -0.000016997 27 1 -0.000001894 0.000005700 -0.000013157 28 6 0.000009697 0.000022363 -0.000012753 29 1 -0.000002067 0.000015612 0.000008370 30 1 0.000003372 -0.000004938 0.000006198 31 6 -0.000028142 -0.000012236 -0.000012812 32 1 -0.000010962 -0.000000504 -0.000008163 33 6 0.000030283 0.000003669 0.000000178 34 6 0.000125136 -0.000089363 0.000119096 35 1 -0.000222365 0.000014327 0.000063483 36 1 0.000099433 0.000107175 0.000057269 37 1 0.000000284 -0.000025004 -0.000218849 38 6 -0.000005917 0.000023719 0.000009656 39 1 0.000012929 0.000007008 0.000007909 40 7 0.000347937 0.000132199 0.000450677 41 1 -0.000350961 0.000067461 -0.000323549 42 1 -0.000018736 -0.000106582 0.000053522 43 1 0.000049446 -0.000133026 -0.000143320 44 1 -0.000014535 0.000024545 0.000012896 45 1 -0.000002149 -0.000000450 -0.000031178 46 6 -0.000009509 0.000015640 0.000029148 47 1 -0.000002372 -0.000014999 -0.000018824 48 1 0.000001208 -0.000000149 0.000005918 49 6 0.000016102 0.000015393 0.000029323 50 6 -0.000073152 0.000019603 -0.000001540 51 1 0.000024507 0.000018018 -0.000013254 52 1 0.000009891 -0.000047176 0.000004067 53 1 0.000034122 0.000013006 0.000013678 54 6 -0.000026095 -0.000002597 -0.000011214 55 1 0.000007112 0.000000491 -0.000005366 56 6 -0.000001796 -0.000028217 0.000005874 57 1 -0.000002826 0.000005281 -0.000007011 58 1 -0.000003470 -0.000007190 0.000005222 59 17 -0.000036664 -0.000005737 0.000022677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450677 RMS 0.000071138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt339 Step number 1 out of a maximum of 20 Point Number: 339 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13205 NET REACTION COORDINATE UP TO THIS POINT = 47.36491 # OF POINTS ALONG THE PATH = 339 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.086661 0.066508 0.129803 2 6 0 -2.601043 0.229028 -0.633519 3 6 0 -2.097168 -1.123743 -0.575793 4 6 0 -2.742127 -2.125828 -1.423587 5 6 0 -4.158378 -2.328957 -0.760287 6 6 0 -4.873939 -1.000622 -0.634864 7 1 0 -2.917569 0.454827 -1.657490 8 1 0 -2.902997 -1.754650 -2.438579 9 1 0 -2.201895 -3.073869 -1.446910 10 1 0 -4.702521 -3.024879 -1.403420 11 1 0 -4.037495 -2.820619 0.209446 12 1 0 -5.118652 -0.620127 -1.634031 13 6 0 -4.791072 1.415989 -0.010266 14 1 0 -4.817272 1.763262 -1.046196 15 1 0 -5.823059 1.280081 0.325761 16 1 0 -4.343020 2.190881 0.613317 17 6 0 -3.935123 -0.277913 1.609415 18 1 0 -3.325143 0.458998 2.137059 19 1 0 -4.929430 -0.267907 2.063548 20 1 0 -3.507506 -1.266770 1.790867 21 6 0 -1.102982 -1.574102 0.407356 22 1 0 -0.151693 -1.648687 -0.145529 23 1 0 -0.945128 -0.887018 1.236294 24 1 0 -1.312672 -2.588323 0.759334 25 6 0 -1.728351 1.355394 -0.086618 26 1 0 -2.327666 2.266658 -0.062219 27 1 0 -1.421242 1.166037 0.945641 28 6 0 -0.484082 1.607327 -0.956538 29 1 0 0.164408 0.725800 -0.945482 30 1 0 -0.803970 1.741385 -1.997951 31 6 0 1.386000 2.784928 0.239831 32 1 0 1.863531 3.734604 0.479547 33 6 0 0.283432 2.834391 -0.523127 34 6 0 -0.267701 4.145608 -1.013259 35 1 0 -1.304779 4.302745 -0.690498 36 1 0 0.320881 4.989765 -0.648794 37 1 0 -0.269715 4.183102 -2.109579 38 6 0 2.086901 1.579966 0.788394 39 1 0 1.498100 0.667291 0.646998 40 7 0 -7.858923 -0.865926 1.155127 41 1 0 -8.542248 -0.812088 0.403585 42 1 0 -8.023230 -1.749473 1.626910 43 1 0 -8.110522 -0.139229 1.816531 44 1 0 -5.828208 -1.131421 -0.104284 45 1 0 2.202931 1.706506 1.871391 46 6 0 3.475470 1.380823 0.149041 47 1 0 3.352922 1.264647 -0.932206 48 1 0 4.060831 2.297283 0.300086 49 6 0 4.244707 0.208702 0.705969 50 6 0 4.682808 0.335993 2.137570 51 1 0 3.831657 0.284906 2.825424 52 1 0 5.395412 -0.431400 2.438772 53 1 0 5.158862 1.308678 2.298812 54 6 0 4.508998 -0.844584 -0.085118 55 1 0 4.179397 -0.804902 -1.121751 56 6 0 5.258055 -2.075181 0.281766 57 1 0 4.716468 -2.975247 -0.012574 58 1 0 5.490478 -2.140206 1.342399 59 17 0 6.838755 -2.165281 -0.598363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3655235 0.0822553 0.0725831 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.7668540343 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.18D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000004 0.000002 -0.000018 Rot= 1.000000 -0.000043 -0.000011 -0.000011 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96728347 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13797078D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75417554D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175847 -0.000074386 -0.000103115 2 6 0.000056239 -0.000201969 -0.000049227 3 6 0.000052355 0.000163672 0.000049268 4 6 0.000005544 -0.000128166 0.000024201 5 6 0.000166287 -0.000152725 0.000169368 6 6 0.000003905 0.000042435 -0.000089371 7 1 -0.000033804 -0.000004104 -0.000005047 8 1 -0.000051908 0.000043250 -0.000049675 9 1 -0.000033433 0.000085371 0.000031103 10 1 0.000014442 0.000035327 0.000011859 11 1 -0.000073016 0.000148525 -0.000196939 12 1 0.000002978 -0.000001026 0.000016923 13 6 0.000205599 0.000233852 0.000112279 14 1 0.000064536 0.000017097 -0.000028864 15 1 -0.000265546 -0.000080072 0.000113257 16 1 -0.000066953 -0.000073710 -0.000106056 17 6 0.000028669 0.000045243 0.000074927 18 1 -0.000070617 -0.000023303 -0.000035746 19 1 0.000001683 0.000004538 0.000002475 20 1 0.000016006 0.000022467 -0.000003355 21 6 -0.000171026 -0.000158776 -0.000003742 22 1 0.000055621 0.000001449 -0.000034325 23 1 0.000007125 -0.000019610 -0.000031133 24 1 0.000044520 0.000164029 0.000003292 25 6 0.000091102 -0.000063910 0.000034733 26 1 -0.000134818 0.000113128 0.000040860 27 1 -0.000014942 -0.000000641 -0.000005212 28 6 0.000012454 -0.000057626 0.000022656 29 1 0.000020262 0.000008912 -0.000010441 30 1 -0.000006753 0.000012884 -0.000011754 31 6 -0.000020814 0.000027313 -0.000070959 32 1 -0.000006851 -0.000003929 0.000031114 33 6 0.000031745 0.000041851 0.000054896 34 6 -0.000482833 0.000209702 -0.000331485 35 1 0.000684181 -0.000067482 -0.000260489 36 1 -0.000268778 -0.000301679 -0.000083996 37 1 0.000050151 0.000116631 0.000613780 38 6 -0.000035864 -0.000064984 -0.000059963 39 1 0.000009018 0.000022227 -0.000008457 40 7 -0.001239133 -0.000198619 -0.001744412 41 1 0.001315863 -0.000248924 0.001327524 42 1 -0.000041243 0.000137949 -0.000028602 43 1 -0.000001877 0.000268725 0.000488321 44 1 -0.000134784 -0.000066261 0.000030575 45 1 0.000009834 0.000033955 0.000070049 46 6 0.000045205 0.000016605 -0.000095216 47 1 -0.000003127 0.000029003 0.000083804 48 1 0.000027549 -0.000017551 -0.000013199 49 6 -0.000045941 -0.000036741 -0.000025780 50 6 0.000100410 -0.000004704 0.000021588 51 1 -0.000038536 -0.000005635 -0.000005782 52 1 -0.000045249 0.000020016 -0.000018749 53 1 0.000032480 -0.000019721 0.000002546 54 6 0.000023182 0.000021624 0.000059592 55 1 -0.000020623 0.000022752 -0.000044155 56 6 0.000014521 0.000062914 -0.000003506 57 1 -0.000049394 -0.000063009 -0.000005150 58 1 0.000018028 -0.000028062 0.000033652 59 17 -0.000029478 -0.000006121 0.000039261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744412 RMS 0.000247160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt340 Step number 1 out of a maximum of 20 Point Number: 340 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14858 NET REACTION COORDINATE UP TO THIS POINT = 47.51349 # OF POINTS ALONG THE PATH = 340 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.085083 0.065975 0.130058 2 6 0 -2.600267 0.229069 -0.634599 3 6 0 -2.096216 -1.123450 -0.578499 4 6 0 -2.742206 -2.125074 -1.426189 5 6 0 -4.157440 -2.328762 -0.761445 6 6 0 -4.873337 -1.000575 -0.634626 7 1 0 -2.918094 0.455847 -1.657982 8 1 0 -2.904796 -1.752953 -2.440703 9 1 0 -2.201905 -3.072891 -1.450873 10 1 0 -4.702211 -3.024337 -1.404376 11 1 0 -4.036212 -2.820284 0.207806 12 1 0 -5.119142 -0.619355 -1.633249 13 6 0 -4.790212 1.415746 -0.007613 14 1 0 -4.817480 1.764105 -1.043224 15 1 0 -5.822110 1.278779 0.330048 16 1 0 -4.341490 2.190015 0.615850 17 6 0 -3.932265 -0.279313 1.609445 18 1 0 -3.324508 0.459033 2.137465 19 1 0 -4.926545 -0.272691 2.063848 20 1 0 -3.501451 -1.266995 1.789968 21 6 0 -1.100791 -1.574846 0.402717 22 1 0 -0.150913 -1.652488 -0.152487 23 1 0 -0.939129 -0.887304 1.230403 24 1 0 -1.311895 -2.587802 0.756688 25 6 0 -1.727197 1.354956 -0.087058 26 1 0 -2.327285 2.265996 -0.058918 27 1 0 -1.417940 1.163424 0.944115 28 6 0 -0.484865 1.609301 -0.959179 29 1 0 0.163925 0.727857 -0.952026 30 1 0 -0.807203 1.746244 -1.999547 31 6 0 1.384305 2.785167 0.240375 32 1 0 1.860992 3.734536 0.482911 33 6 0 0.282690 2.835626 -0.523755 34 6 0 -0.267012 4.147140 -1.014626 35 1 0 -1.311039 4.294020 -0.715163 36 1 0 0.306292 4.991639 -0.629346 37 1 0 -0.243699 4.195464 -2.109108 38 6 0 2.085097 1.579288 0.787291 39 1 0 1.496853 0.666742 0.642874 40 7 0 -7.856208 -0.866978 1.160487 41 1 0 -8.535929 -0.810375 0.409475 42 1 0 -8.021424 -1.751845 1.628933 43 1 0 -8.106702 -0.142539 1.825823 44 1 0 -5.827078 -1.132577 -0.102850 45 1 0 2.199610 1.703602 1.870863 46 6 0 3.474749 1.381764 0.149468 47 1 0 3.353595 1.267068 -0.931967 48 1 0 4.059614 2.298190 0.302405 49 6 0 4.243501 0.209207 0.706221 50 6 0 4.681399 0.335908 2.138022 51 1 0 3.829894 0.284197 2.825529 52 1 0 5.393936 -0.431519 2.438898 53 1 0 5.157289 1.308508 2.299876 54 6 0 4.507608 -0.844093 -0.084862 55 1 0 4.178381 -0.804092 -1.121691 56 6 0 5.255609 -2.075206 0.282453 57 1 0 4.713616 -2.974958 -0.012497 58 1 0 5.487094 -2.140714 1.343315 59 17 0 6.837077 -2.166237 -0.596106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3652853 0.0822996 0.0726166 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.8886749605 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000096 0.000013 -0.000038 Rot= 1.000000 -0.000073 -0.000004 -0.000014 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729813 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13893787D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75415233D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038923 0.000045896 0.000019501 2 6 -0.000022568 0.000021719 0.000014881 3 6 0.000008331 -0.000011601 -0.000035863 4 6 -0.000034296 0.000011173 -0.000025313 5 6 -0.000015875 0.000041340 -0.000064649 6 6 -0.000008899 -0.000035135 0.000012753 7 1 -0.000001355 -0.000001062 0.000004517 8 1 0.000003534 -0.000009481 0.000016881 9 1 0.000008265 0.000015092 0.000005523 10 1 0.000005976 0.000006988 0.000009272 11 1 0.000020244 -0.000013516 0.000039670 12 1 -0.000006226 -0.000008560 0.000024869 13 6 -0.000017315 -0.000052421 0.000026756 14 1 -0.000004646 -0.000008893 0.000009294 15 1 0.000074292 -0.000005061 -0.000033239 16 1 -0.000023093 0.000014845 0.000011891 17 6 0.000021319 -0.000040968 0.000014469 18 1 -0.000016602 0.000002073 -0.000014425 19 1 0.000030953 0.000003366 -0.000031705 20 1 -0.000011185 0.000038887 0.000011207 21 6 0.000041141 0.000016875 -0.000048259 22 1 -0.000033305 -0.000009996 0.000010315 23 1 -0.000004286 0.000019863 0.000013396 24 1 0.000004534 -0.000027408 0.000011536 25 6 -0.000017054 0.000031623 -0.000019693 26 1 0.000021249 -0.000043110 -0.000010050 27 1 0.000005936 -0.000005913 0.000004411 28 6 -0.000010217 -0.000017920 -0.000043581 29 1 -0.000011225 0.000026846 0.000000968 30 1 0.000014559 -0.000008734 0.000031400 31 6 0.000031435 0.000004924 0.000032493 32 1 0.000005562 0.000008294 0.000006739 33 6 -0.000040184 -0.000003284 -0.000032265 34 6 0.000093718 -0.000056425 0.000076029 35 1 -0.000151897 -0.000004713 0.000037709 36 1 0.000059807 0.000070083 0.000061779 37 1 0.000014435 -0.000009915 -0.000172430 38 6 -0.000020765 -0.000006625 0.000010382 39 1 0.000010238 0.000012683 0.000009129 40 7 0.000262017 0.000098561 0.000365303 41 1 -0.000268214 0.000039336 -0.000243331 42 1 -0.000017666 -0.000070994 0.000023421 43 1 0.000052443 -0.000107355 -0.000108461 44 1 0.000024866 0.000026142 -0.000048334 45 1 -0.000001788 0.000004987 -0.000026220 46 6 -0.000000026 0.000025899 0.000005455 47 1 -0.000002121 -0.000009673 0.000005271 48 1 0.000016613 0.000000155 0.000004897 49 6 -0.000005340 -0.000006726 0.000002995 50 6 -0.000047144 0.000002822 -0.000010166 51 1 0.000019773 0.000014128 -0.000016197 52 1 0.000000005 -0.000028159 0.000003200 53 1 0.000033293 0.000008206 0.000008364 54 6 -0.000010886 0.000014780 -0.000002919 55 1 0.000003695 0.000007531 0.000006078 56 6 -0.000008403 -0.000008958 0.000007057 57 1 -0.000013242 -0.000004874 0.000004707 58 1 -0.000004201 -0.000010609 0.000001744 59 17 -0.000019283 -0.000007030 0.000020837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365303 RMS 0.000054896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt341 Step number 1 out of a maximum of 20 Point Number: 341 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13415 NET REACTION COORDINATE UP TO THIS POINT = 47.64764 # OF POINTS ALONG THE PATH = 341 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.084043 0.065635 0.131003 2 6 0 -2.599956 0.229205 -0.635257 3 6 0 -2.095480 -1.123350 -0.580661 4 6 0 -2.742487 -2.124680 -1.428057 5 6 0 -4.157072 -2.328567 -0.762183 6 6 0 -4.872729 -1.000580 -0.633870 7 1 0 -2.918929 0.456722 -1.658115 8 1 0 -2.905234 -1.752716 -2.442311 9 1 0 -2.202225 -3.072477 -1.453122 10 1 0 -4.702643 -3.023952 -1.404580 11 1 0 -4.033791 -2.820947 0.207075 12 1 0 -5.119142 -0.618700 -1.632144 13 6 0 -4.788893 1.415386 -0.005539 14 1 0 -4.814830 1.765866 -1.040465 15 1 0 -5.820930 1.278121 0.330220 16 1 0 -4.341125 2.188602 0.620346 17 6 0 -3.929878 -0.280507 1.609939 18 1 0 -3.322648 0.458102 2.138202 19 1 0 -4.924015 -0.274832 2.064347 20 1 0 -3.498257 -1.267821 1.789891 21 6 0 -1.099128 -1.575076 0.399403 22 1 0 -0.150997 -1.657715 -0.157433 23 1 0 -0.933694 -0.886639 1.225613 24 1 0 -1.312858 -2.586831 0.755687 25 6 0 -1.725719 1.354329 -0.088234 26 1 0 -2.325385 2.265227 -0.057145 27 1 0 -1.413898 1.161094 0.941898 28 6 0 -0.485288 1.610490 -0.962516 29 1 0 0.163370 0.729016 -0.958991 30 1 0 -0.809532 1.750369 -2.001762 31 6 0 1.381872 2.784527 0.242886 32 1 0 1.857457 3.733666 0.488753 33 6 0 0.282163 2.835894 -0.524084 34 6 0 -0.264754 4.147831 -1.016842 35 1 0 -1.320679 4.280257 -0.749825 36 1 0 0.287999 4.993934 -0.603884 37 1 0 -0.206770 4.207704 -2.110770 38 6 0 2.082665 1.577658 0.787567 39 1 0 1.495132 0.665188 0.639765 40 7 0 -7.853916 -0.867202 1.164226 41 1 0 -8.535875 -0.805132 0.412440 42 1 0 -8.021718 -1.753976 1.628321 43 1 0 -8.103795 -0.145054 1.831265 44 1 0 -5.826100 -1.132300 -0.102064 45 1 0 2.195855 1.698781 1.871527 46 6 0 3.473236 1.382642 0.150842 47 1 0 3.353313 1.269451 -0.930988 48 1 0 4.057205 2.299303 0.306092 49 6 0 4.242251 0.209684 0.706534 50 6 0 4.680644 0.335570 2.138249 51 1 0 3.829643 0.283249 2.826230 52 1 0 5.393685 -0.431782 2.438360 53 1 0 5.156439 1.308226 2.300400 54 6 0 4.506260 -0.843157 -0.085168 55 1 0 4.177201 -0.802417 -1.121917 56 6 0 5.253494 -2.074834 0.281881 57 1 0 4.711427 -2.974018 -0.014414 58 1 0 5.483531 -2.141238 1.342946 59 17 0 6.836116 -2.166090 -0.594624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3651843 0.0823343 0.0726484 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1946.9987579162 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000070 -0.000014 -0.000073 Rot= 1.000000 -0.000079 0.000007 -0.000013 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96728889 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14050786D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75393281D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130468 -0.000070871 -0.000129923 2 6 0.000094271 -0.000084721 -0.000046577 3 6 -0.000119639 0.000133247 -0.000019275 4 6 0.000071754 -0.000068152 0.000125737 5 6 0.000140371 -0.000177612 0.000314649 6 6 0.000088553 0.000121524 -0.000088276 7 1 -0.000018703 -0.000020427 0.000002333 8 1 -0.000056849 0.000084678 -0.000138089 9 1 0.000013316 -0.000017250 -0.000002891 10 1 0.000007155 -0.000006140 -0.000006966 11 1 -0.000121880 0.000181443 -0.000289322 12 1 0.000021271 -0.000009148 0.000036796 13 6 0.000184055 0.000207507 0.000089575 14 1 0.000017142 -0.000027969 0.000006593 15 1 -0.000187303 -0.000055086 0.000071853 16 1 -0.000057081 -0.000077787 -0.000112054 17 6 0.000014497 0.000042911 -0.000003874 18 1 -0.000005964 0.000004690 -0.000031227 19 1 -0.000043747 -0.000009347 0.000055775 20 1 0.000009753 -0.000024131 -0.000004957 21 6 -0.000104080 -0.000121652 0.000049718 22 1 0.000133273 0.000011118 -0.000078685 23 1 -0.000027476 -0.000001591 -0.000028761 24 1 0.000021193 0.000019631 0.000018807 25 6 0.000061353 -0.000095063 0.000061684 26 1 -0.000103645 0.000111764 0.000019829 27 1 -0.000022984 0.000021517 -0.000026675 28 6 0.000039155 0.000039881 0.000022626 29 1 0.000045928 -0.000019674 0.000008226 30 1 -0.000013111 0.000012025 -0.000042909 31 6 -0.000057872 -0.000001154 -0.000019306 32 1 -0.000026463 -0.000021379 -0.000007490 33 6 0.000075801 0.000011217 0.000055270 34 6 -0.000362268 0.000252573 -0.000310596 35 1 0.000653974 0.000017411 -0.000120222 36 1 -0.000217136 -0.000294104 -0.000239523 37 1 -0.000099886 0.000030364 0.000623447 38 6 -0.000042255 -0.000028645 -0.000018777 39 1 0.000015029 0.000009796 -0.000003269 40 7 -0.001082406 -0.000091491 -0.001680336 41 1 0.001146603 -0.000215192 0.001168324 42 1 -0.000032418 0.000032128 0.000066290 43 1 0.000000465 0.000239010 0.000476150 44 1 -0.000133483 -0.000059067 0.000087140 45 1 0.000006878 0.000028517 0.000040920 46 6 0.000019659 -0.000020530 -0.000039238 47 1 0.000003450 0.000024045 0.000065649 48 1 -0.000012966 -0.000027601 -0.000017039 49 6 0.000000602 0.000029127 0.000027000 50 6 0.000038397 0.000007468 0.000007250 51 1 -0.000020283 0.000015425 0.000000306 52 1 -0.000031657 -0.000004607 -0.000012983 53 1 0.000013603 -0.000020882 0.000005220 54 6 0.000003913 0.000004218 0.000039269 55 1 -0.000016238 -0.000000023 -0.000060458 56 6 0.000001793 0.000035828 -0.000009989 57 1 -0.000028514 -0.000043017 -0.000009804 58 1 0.000009107 -0.000020352 0.000035422 59 17 -0.000036475 0.000005603 0.000017636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680336 RMS 0.000227311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt342 Step number 1 out of a maximum of 20 Point Number: 342 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14895 NET REACTION COORDINATE UP TO THIS POINT = 47.79658 # OF POINTS ALONG THE PATH = 342 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.082423 0.064855 0.131082 2 6 0 -2.599452 0.229409 -0.636473 3 6 0 -2.094669 -1.122884 -0.583801 4 6 0 -2.742395 -2.123332 -1.431603 5 6 0 -4.155871 -2.328536 -0.763901 6 6 0 -4.872004 -1.000871 -0.633636 7 1 0 -2.919803 0.457938 -1.658759 8 1 0 -2.907701 -1.749383 -2.445152 9 1 0 -2.201634 -3.070836 -1.459263 10 1 0 -4.701871 -3.023331 -1.406614 11 1 0 -4.032437 -2.821134 0.204342 12 1 0 -5.119964 -0.618155 -1.631108 13 6 0 -4.788174 1.414575 -0.002861 14 1 0 -4.816702 1.765368 -1.037603 15 1 0 -5.819700 1.276199 0.335576 16 1 0 -4.339239 2.187508 0.622001 17 6 0 -3.926385 -0.282559 1.609625 18 1 0 -3.318059 0.455260 2.137500 19 1 0 -4.919852 -0.277126 2.065836 20 1 0 -3.494741 -1.270236 1.787882 21 6 0 -1.096532 -1.575733 0.394192 22 1 0 -0.148196 -1.653021 -0.163891 23 1 0 -0.932505 -0.889267 1.222363 24 1 0 -1.306841 -2.589205 0.747525 25 6 0 -1.725345 1.354501 -0.088928 26 1 0 -2.325707 2.265317 -0.057144 27 1 0 -1.413354 1.160774 0.941057 28 6 0 -0.485189 1.611251 -0.963472 29 1 0 0.164051 0.730102 -0.959922 30 1 0 -0.809762 1.750781 -2.002743 31 6 0 1.381862 2.785781 0.241134 32 1 0 1.857983 3.734821 0.486141 33 6 0 0.282219 2.836969 -0.525954 34 6 0 -0.265561 4.148795 -1.018216 35 1 0 -1.313647 4.290763 -0.731616 36 1 0 0.299924 4.993481 -0.622191 37 1 0 -0.228452 4.201773 -2.111999 38 6 0 2.081591 1.579059 0.787591 39 1 0 1.493837 0.666703 0.640085 40 7 0 -7.850543 -0.867674 1.170080 41 1 0 -8.531116 -0.803774 0.420845 42 1 0 -8.017062 -1.755733 1.632208 43 1 0 -8.097762 -0.147548 1.841656 44 1 0 -5.824602 -1.134073 -0.100275 45 1 0 2.193883 1.701429 1.871626 46 6 0 3.472639 1.383078 0.152058 47 1 0 3.353463 1.270471 -0.929739 48 1 0 4.057055 2.299287 0.307870 49 6 0 4.240483 0.209537 0.707904 50 6 0 4.677864 0.334693 2.139930 51 1 0 3.825777 0.285837 2.826897 52 1 0 5.387749 -0.434957 2.441314 53 1 0 5.156787 1.305766 2.302017 54 6 0 4.504463 -0.843133 -0.084033 55 1 0 4.176003 -0.801834 -1.121080 56 6 0 5.250890 -2.075343 0.282849 57 1 0 4.708554 -2.974246 -0.014247 58 1 0 5.480342 -2.142617 1.344058 59 17 0 6.833969 -2.166556 -0.592884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3649235 0.0823856 0.0726898 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.1520200938 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000102 0.000007 0.000008 Rot= 1.000000 -0.000052 -0.000015 -0.000012 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96730094 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13946524D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75423888D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046462 -0.000022696 0.000031121 2 6 0.000003671 0.000111817 -0.000023122 3 6 0.000030664 -0.000119055 -0.000017296 4 6 0.000010046 0.000037967 -0.000105259 5 6 -0.000056178 0.000069537 -0.000146963 6 6 0.000033299 0.000029776 0.000034229 7 1 0.000035959 -0.000025694 0.000038322 8 1 0.000033770 -0.000051830 0.000090552 9 1 -0.000018705 0.000022592 -0.000001442 10 1 0.000003837 -0.000010537 0.000014338 11 1 0.000043186 -0.000079054 0.000121962 12 1 -0.000006628 -0.000000755 -0.000004753 13 6 -0.000107650 -0.000070866 0.000016698 14 1 -0.000009245 -0.000009512 0.000001323 15 1 0.000107811 0.000016432 -0.000040828 16 1 -0.000000723 0.000049789 0.000023792 17 6 -0.000049605 -0.000078403 -0.000024700 18 1 0.000022375 0.000051335 0.000014554 19 1 0.000036657 0.000001302 -0.000018275 20 1 0.000003569 0.000005718 0.000010424 21 6 0.000024733 0.000006561 -0.000086005 22 1 -0.000083770 0.000004633 0.000053081 23 1 -0.000000938 -0.000007327 -0.000015699 24 1 0.000004818 0.000039903 -0.000020653 25 6 -0.000041082 0.000034098 0.000007419 26 1 0.000053427 -0.000058598 -0.000014752 27 1 -0.000006483 0.000012456 -0.000025597 28 6 0.000012604 0.000012175 -0.000005710 29 1 -0.000008781 0.000018491 0.000006261 30 1 0.000002255 -0.000013718 0.000015818 31 6 -0.000059203 -0.000012225 -0.000043048 32 1 -0.000010920 0.000002887 -0.000013130 33 6 0.000052536 0.000032414 0.000008612 34 6 0.000174242 -0.000115038 0.000154228 35 1 -0.000270587 0.000018672 0.000077377 36 1 0.000106713 0.000121998 0.000059416 37 1 0.000003380 -0.000033307 -0.000247818 38 6 0.000008638 0.000025357 0.000007932 39 1 0.000010515 0.000006389 0.000013224 40 7 0.000417105 0.000118876 0.000742192 41 1 -0.000465570 0.000082033 -0.000410371 42 1 -0.000002971 0.000012234 -0.000022820 43 1 0.000079131 -0.000252485 -0.000277124 44 1 0.000010331 0.000036926 -0.000003506 45 1 -0.000001786 -0.000006680 -0.000034637 46 6 -0.000023816 0.000024527 0.000041650 47 1 -0.000007236 -0.000013739 -0.000045576 48 1 0.000007591 0.000006995 0.000006314 49 6 0.000003890 -0.000001848 0.000024175 50 6 -0.000046875 0.000011045 0.000016430 51 1 0.000014108 0.000012578 -0.000009340 52 1 0.000004704 -0.000036360 0.000004350 53 1 0.000033302 0.000012585 0.000010741 54 6 -0.000034668 -0.000011857 -0.000022498 55 1 0.000014065 0.000002122 0.000017144 56 6 -0.000013588 -0.000035583 0.000004039 57 1 0.000015043 0.000021800 -0.000003578 58 1 0.000000622 0.000001209 -0.000010448 59 17 -0.000045131 -0.000008062 0.000027225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742192 RMS 0.000099359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt343 Step number 1 out of a maximum of 20 Point Number: 343 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13338 NET REACTION COORDINATE UP TO THIS POINT = 47.92997 # OF POINTS ALONG THE PATH = 343 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.082617 0.064191 0.131319 2 6 0 -2.599963 0.230084 -0.637194 3 6 0 -2.094594 -1.122471 -0.585515 4 6 0 -2.741984 -2.122509 -1.434018 5 6 0 -4.155378 -2.328677 -0.765769 6 6 0 -4.871949 -1.001412 -0.633492 7 1 0 -2.920215 0.458868 -1.659244 8 1 0 -2.906545 -1.749038 -2.447099 9 1 0 -2.201543 -3.069939 -1.461607 10 1 0 -4.701535 -3.023332 -1.408397 11 1 0 -4.029238 -2.823329 0.202384 12 1 0 -5.121076 -0.618205 -1.630630 13 6 0 -4.789167 1.413530 -0.001955 14 1 0 -4.820448 1.763555 -1.036995 15 1 0 -5.819418 1.275500 0.339028 16 1 0 -4.338940 2.187445 0.621400 17 6 0 -3.925482 -0.284327 1.609416 18 1 0 -3.315695 0.452559 2.137376 19 1 0 -4.918277 -0.277865 2.066580 20 1 0 -3.494820 -1.272689 1.786576 21 6 0 -1.097292 -1.574451 0.392803 22 1 0 -0.147892 -1.646192 -0.162790 23 1 0 -0.937122 -0.890001 1.223325 24 1 0 -1.304485 -2.589467 0.742295 25 6 0 -1.726449 1.355453 -0.089457 26 1 0 -2.326256 2.266270 -0.060687 27 1 0 -1.416630 1.163382 0.941425 28 6 0 -0.484691 1.610773 -0.961788 29 1 0 0.164637 0.729894 -0.954903 30 1 0 -0.807370 1.747393 -2.001946 31 6 0 1.383880 2.786965 0.237864 32 1 0 1.861548 3.736254 0.479065 33 6 0 0.282710 2.837508 -0.526720 34 6 0 -0.267482 4.149072 -1.016319 35 1 0 -1.305209 4.305488 -0.695301 36 1 0 0.320261 4.992822 -0.649500 37 1 0 -0.267449 4.188151 -2.112596 38 6 0 2.083053 1.581212 0.786947 39 1 0 1.494441 0.668918 0.642495 40 7 0 -7.848335 -0.868079 1.172486 41 1 0 -8.535486 -0.803353 0.425002 42 1 0 -8.014675 -1.755323 1.635585 43 1 0 -8.093428 -0.147226 1.841844 44 1 0 -5.824065 -1.134738 -0.099524 45 1 0 2.195899 1.706241 1.870560 46 6 0 3.473403 1.382801 0.151499 47 1 0 3.353932 1.268691 -0.930413 48 1 0 4.058877 2.298633 0.306008 49 6 0 4.240054 0.208932 0.708573 50 6 0 4.676475 0.334179 2.140921 51 1 0 3.823555 0.288997 2.827127 52 1 0 5.383462 -0.437615 2.444019 53 1 0 5.158529 1.303937 2.302349 54 6 0 4.503945 -0.843834 -0.083293 55 1 0 4.176215 -0.802041 -1.120351 56 6 0 5.250170 -2.076207 0.283225 57 1 0 4.708236 -2.974810 -0.014932 58 1 0 5.479103 -2.144045 1.344427 59 17 0 6.833665 -2.166654 -0.591824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3648316 0.0823941 0.0726955 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.1629825749 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000019 0.000008 0.000021 Rot= 1.000000 -0.000013 -0.000011 -0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96728669 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13832458D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75477266D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092063 -0.000000418 -0.000126775 2 6 0.000038936 -0.000183389 0.000031671 3 6 -0.000284408 0.000364668 -0.000119760 4 6 0.000014099 -0.000052576 0.000290259 5 6 0.000217766 -0.000229755 0.000532832 6 6 0.000014377 0.000000606 -0.000084876 7 1 -0.000067580 0.000015428 -0.000056273 8 1 -0.000107223 0.000173255 -0.000302558 9 1 0.000093894 -0.000100012 0.000006793 10 1 -0.000002920 -0.000012440 -0.000029283 11 1 -0.000201482 0.000323928 -0.000479363 12 1 0.000031064 -0.000022521 0.000069564 13 6 0.000240375 0.000199063 0.000072853 14 1 0.000033820 -0.000036573 0.000072947 15 1 -0.000173026 -0.000062787 0.000036931 16 1 -0.000077065 -0.000123682 -0.000116016 17 6 0.000149687 0.000049997 0.000027670 18 1 -0.000059606 -0.000044104 -0.000055922 19 1 -0.000082329 -0.000020005 0.000036520 20 1 -0.000018496 0.000048325 0.000002166 21 6 -0.000064185 -0.000050258 0.000199217 22 1 0.000305634 -0.000038125 -0.000207770 23 1 -0.000030682 0.000065030 0.000019514 24 1 -0.000019741 -0.000178715 0.000107711 25 6 0.000067128 -0.000077813 0.000019274 26 1 -0.000138644 0.000119173 0.000020227 27 1 0.000004998 -0.000017545 0.000029510 28 6 0.000010378 0.000041720 0.000015328 29 1 0.000052761 -0.000023719 0.000002282 30 1 -0.000000569 0.000022315 -0.000037692 31 6 0.000162817 0.000073197 0.000069164 32 1 -0.000019918 -0.000031994 0.000035259 33 6 -0.000098167 -0.000113447 -0.000034399 34 6 -0.000506401 0.000303451 -0.000358409 35 1 0.000671772 -0.000059922 -0.000264124 36 1 -0.000281404 -0.000302058 -0.000095903 37 1 0.000051185 0.000103039 0.000623309 38 6 -0.000064739 0.000003526 -0.000006236 39 1 0.000016796 0.000003230 -0.000011487 40 7 -0.001298726 -0.000140628 -0.002414922 41 1 0.001479606 -0.000289589 0.001398984 42 1 -0.000070200 -0.000190539 0.000192954 43 1 -0.000077483 0.000581780 0.000864168 44 1 -0.000067421 -0.000060400 0.000010165 45 1 -0.000007304 0.000032361 0.000009163 46 6 0.000086874 -0.000040043 -0.000129600 47 1 0.000021028 0.000030869 0.000147843 48 1 0.000006365 -0.000031705 -0.000011114 49 6 -0.000002359 0.000017708 -0.000006979 50 6 0.000004651 0.000011100 0.000008070 51 1 0.000021195 0.000014391 -0.000025738 52 1 -0.000033776 0.000016688 -0.000029605 53 1 0.000007457 -0.000045581 0.000004778 54 6 0.000027446 0.000016176 0.000086360 55 1 -0.000031038 0.000002804 -0.000103622 56 6 0.000019983 0.000033100 -0.000001815 57 1 -0.000041281 -0.000064062 -0.000004273 58 1 0.000010952 -0.000019058 0.000044066 59 17 -0.000026934 -0.000003463 0.000026962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414922 RMS 0.000305411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt344 Step number 1 out of a maximum of 20 Point Number: 344 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14748 NET REACTION COORDINATE UP TO THIS POINT = 48.07744 # OF POINTS ALONG THE PATH = 344 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.081255 0.063690 0.131628 2 6 0 -2.599311 0.230446 -0.637885 3 6 0 -2.094004 -1.121825 -0.587749 4 6 0 -2.742156 -2.121404 -1.436183 5 6 0 -4.154687 -2.328485 -0.766710 6 6 0 -4.871287 -1.001331 -0.633327 7 1 0 -2.920943 0.460157 -1.659423 8 1 0 -2.908861 -1.746293 -2.448945 9 1 0 -2.201037 -3.068643 -1.465809 10 1 0 -4.701213 -3.022695 -1.409650 11 1 0 -4.029379 -2.822716 0.200614 12 1 0 -5.121114 -0.617417 -1.629903 13 6 0 -4.788076 1.413166 0.000365 14 1 0 -4.819528 1.764353 -1.034147 15 1 0 -5.818524 1.274341 0.341456 16 1 0 -4.337759 2.186121 0.624335 17 6 0 -3.922903 -0.285791 1.609422 18 1 0 -3.314313 0.451795 2.137566 19 1 0 -4.915687 -0.281712 2.067122 20 1 0 -3.490291 -1.273454 1.785615 21 6 0 -1.094734 -1.575402 0.388598 22 1 0 -0.146577 -1.649701 -0.170058 23 1 0 -0.931230 -0.890520 1.218144 24 1 0 -1.303227 -2.589946 0.739673 25 6 0 -1.725321 1.355349 -0.089788 26 1 0 -2.325805 2.265963 -0.057481 27 1 0 -1.413087 1.161161 0.939987 28 6 0 -0.485517 1.613053 -0.964477 29 1 0 0.164084 0.732175 -0.961343 30 1 0 -0.810526 1.752602 -2.003642 31 6 0 1.382293 2.787365 0.238585 32 1 0 1.858945 3.736296 0.482860 33 6 0 0.281940 2.838853 -0.527287 34 6 0 -0.266890 4.150881 -1.017733 35 1 0 -1.311776 4.296902 -0.720553 36 1 0 0.305301 4.995071 -0.630023 37 1 0 -0.241072 4.200518 -2.112166 38 6 0 2.081366 1.580590 0.785661 39 1 0 1.493448 0.668366 0.637878 40 7 0 -7.845805 -0.870043 1.177394 41 1 0 -8.528866 -0.802369 0.430092 42 1 0 -8.012444 -1.759504 1.636677 43 1 0 -8.090642 -0.152140 1.851828 44 1 0 -5.822871 -1.135623 -0.098352 45 1 0 2.192550 1.703047 1.869779 46 6 0 3.472936 1.383776 0.151836 47 1 0 3.355109 1.271327 -0.930204 48 1 0 4.057751 2.299580 0.308518 49 6 0 4.239087 0.209476 0.708555 50 6 0 4.675154 0.334081 2.141060 51 1 0 3.822117 0.288402 2.827053 52 1 0 5.382175 -0.437753 2.443704 53 1 0 5.157057 1.303697 2.303158 54 6 0 4.502614 -0.843439 -0.083268 55 1 0 4.175339 -0.801536 -1.120654 56 6 0 5.247707 -2.076403 0.283819 57 1 0 4.705437 -2.974664 -0.015094 58 1 0 5.475446 -2.144681 1.345326 59 17 0 6.832050 -2.167775 -0.589466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3645769 0.0824363 0.0727255 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.2555747691 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000098 0.000005 -0.000064 Rot= 1.000000 -0.000082 -0.000003 -0.000018 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96730466 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13917883D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75477635D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021934 0.000043224 0.000012190 2 6 -0.000020330 0.000011887 0.000009201 3 6 0.000036572 -0.000015074 -0.000012808 4 6 -0.000032796 -0.000005278 -0.000035933 5 6 -0.000012647 0.000044013 -0.000087493 6 6 -0.000017529 -0.000033437 0.000011048 7 1 -0.000005200 -0.000001836 0.000004558 8 1 0.000000809 -0.000014903 0.000027739 9 1 -0.000001162 0.000030209 0.000006729 10 1 0.000010347 0.000013787 0.000013017 11 1 0.000026247 -0.000021126 0.000053956 12 1 -0.000008327 -0.000005410 0.000018862 13 6 0.000012084 -0.000024778 0.000034357 14 1 0.000002069 -0.000000768 -0.000005506 15 1 0.000029898 -0.000019021 -0.000013433 16 1 -0.000022654 0.000007080 0.000002643 17 6 0.000015933 -0.000019393 0.000024422 18 1 -0.000016675 -0.000007580 -0.000018802 19 1 0.000029402 0.000000138 -0.000030634 20 1 -0.000007752 0.000032114 0.000008630 21 6 0.000036850 -0.000003687 -0.000064181 22 1 -0.000048119 -0.000008655 0.000021471 23 1 -0.000003077 0.000014230 0.000010970 24 1 0.000004954 0.000004337 0.000007037 25 6 -0.000010054 0.000016601 -0.000016545 26 1 0.000003265 -0.000023711 -0.000003873 27 1 0.000004943 -0.000003950 0.000005820 28 6 -0.000004793 -0.000021772 -0.000043527 29 1 -0.000006658 0.000025295 -0.000001939 30 1 0.000013973 -0.000010697 0.000033057 31 6 0.000025549 0.000010858 0.000025660 32 1 0.000006688 0.000012482 0.000008232 33 6 -0.000040556 0.000005905 -0.000025680 34 6 0.000069037 -0.000056594 0.000050129 35 1 -0.000105257 -0.000005290 0.000027695 36 1 0.000040591 0.000054433 0.000050568 37 1 0.000014234 -0.000004103 -0.000127951 38 6 -0.000025861 -0.000021129 0.000001168 39 1 0.000009871 0.000016250 0.000009053 40 7 0.000146614 0.000068640 0.000243826 41 1 -0.000163406 0.000015338 -0.000136496 42 1 -0.000010770 -0.000025809 0.000003322 43 1 0.000055828 -0.000097325 -0.000077585 44 1 0.000017776 0.000018798 -0.000044837 45 1 -0.000000369 0.000009802 -0.000013515 46 6 0.000007453 0.000024767 0.000001581 47 1 -0.000003306 -0.000005487 0.000006255 48 1 0.000021469 0.000000408 0.000003356 49 6 -0.000012561 -0.000014992 -0.000002323 50 6 -0.000025204 -0.000010560 -0.000011544 51 1 0.000011518 0.000011574 -0.000013352 52 1 -0.000007187 -0.000015129 0.000002159 53 1 0.000028851 0.000006251 0.000004796 54 6 -0.000007031 0.000013781 0.000001105 55 1 0.000003910 0.000008089 0.000011668 56 6 -0.000017095 0.000002560 0.000013359 57 1 -0.000015599 -0.000011239 0.000009966 58 1 -0.000004759 -0.000008527 -0.000005657 59 17 -0.000008064 -0.000005591 0.000014013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243826 RMS 0.000038341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt345 Step number 1 out of a maximum of 20 Point Number: 345 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13329 NET REACTION COORDINATE UP TO THIS POINT = 48.21074 # OF POINTS ALONG THE PATH = 345 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.080068 0.063534 0.132435 2 6 0 -2.598879 0.230457 -0.638702 3 6 0 -2.093072 -1.121891 -0.590035 4 6 0 -2.742333 -2.121118 -1.438265 5 6 0 -4.154185 -2.328113 -0.767699 6 6 0 -4.870797 -1.001159 -0.632591 7 1 0 -2.921653 0.460936 -1.659656 8 1 0 -2.908972 -1.746466 -2.450674 9 1 0 -2.201685 -3.068310 -1.467835 10 1 0 -4.701625 -3.022081 -1.409911 11 1 0 -4.026377 -2.823406 0.199756 12 1 0 -5.121609 -0.616529 -1.628772 13 6 0 -4.786859 1.413108 0.002576 14 1 0 -4.817493 1.766449 -1.031373 15 1 0 -5.817452 1.273632 0.342672 16 1 0 -4.337218 2.185060 0.628602 17 6 0 -3.920375 -0.286748 1.609852 18 1 0 -3.312549 0.451247 2.138187 19 1 0 -4.912950 -0.283962 2.067607 20 1 0 -3.486498 -1.273962 1.785318 21 6 0 -1.093545 -1.575538 0.385277 22 1 0 -0.147225 -1.655505 -0.174250 23 1 0 -0.925881 -0.889639 1.213067 24 1 0 -1.304966 -2.588160 0.739202 25 6 0 -1.723912 1.354632 -0.090797 26 1 0 -2.324275 2.265068 -0.055201 27 1 0 -1.409162 1.158594 0.937887 28 6 0 -0.486072 1.614419 -0.967734 29 1 0 0.163481 0.733570 -0.968547 30 1 0 -0.813292 1.757102 -2.005668 31 6 0 1.380001 2.786743 0.240543 32 1 0 1.855717 3.735445 0.487970 33 6 0 0.281453 2.839358 -0.527749 34 6 0 -0.264599 4.151691 -1.019925 35 1 0 -1.321027 4.283339 -0.754966 36 1 0 0.286993 4.997377 -0.604489 37 1 0 -0.204210 4.213378 -2.113555 38 6 0 2.079068 1.578966 0.785568 39 1 0 1.491870 0.666870 0.634315 40 7 0 -7.843268 -0.870950 1.181600 41 1 0 -8.528301 -0.798496 0.433807 42 1 0 -8.012433 -1.761740 1.636866 43 1 0 -8.087418 -0.155103 1.856970 44 1 0 -5.821968 -1.135600 -0.097144 45 1 0 2.188895 1.698383 1.870221 46 6 0 3.471569 1.384654 0.153046 47 1 0 3.354994 1.273664 -0.929432 48 1 0 4.055507 2.300686 0.312025 49 6 0 4.237888 0.209952 0.708960 50 6 0 4.674527 0.333819 2.141381 51 1 0 3.821915 0.287091 2.827843 52 1 0 5.382293 -0.437739 2.443183 53 1 0 5.156020 1.303691 2.303812 54 6 0 4.501238 -0.842621 -0.083356 55 1 0 4.174061 -0.799939 -1.120599 56 6 0 5.245450 -2.076103 0.283570 57 1 0 4.702970 -2.973882 -0.016388 58 1 0 5.471912 -2.145272 1.345239 59 17 0 6.830834 -2.167754 -0.587915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3644443 0.0824732 0.0727584 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.3662056359 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000072 -0.000012 -0.000054 Rot= 1.000000 -0.000067 0.000003 -0.000012 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729443 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14099760D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75442578D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044692 -0.000043837 -0.000112505 2 6 0.000064562 -0.000066105 0.000007190 3 6 -0.000331763 0.000266195 -0.000152158 4 6 0.000050859 0.000017494 0.000257539 5 6 0.000139778 -0.000176842 0.000492214 6 6 0.000058965 0.000060804 -0.000032018 7 1 -0.000017903 -0.000009342 -0.000025522 8 1 -0.000071676 0.000143062 -0.000255521 9 1 0.000095270 -0.000141340 -0.000024624 10 1 -0.000008847 -0.000043090 -0.000038387 11 1 -0.000182223 0.000261255 -0.000410504 12 1 0.000030668 -0.000028712 0.000073494 13 6 0.000091151 0.000121273 0.000054980 14 1 0.000000467 -0.000061594 0.000079504 15 1 -0.000036336 -0.000022714 -0.000004785 16 1 -0.000047132 -0.000064304 -0.000088134 17 6 0.000060268 -0.000016146 -0.000052563 18 1 0.000017422 0.000018021 -0.000015029 19 1 -0.000065863 -0.000019060 0.000055734 20 1 -0.000022880 0.000020904 0.000002684 21 6 -0.000048113 0.000007980 0.000234017 22 1 0.000338476 -0.000017692 -0.000231935 23 1 -0.000055082 0.000051008 -0.000000264 24 1 -0.000040402 -0.000242703 0.000090618 25 6 0.000047249 -0.000033578 0.000018536 26 1 -0.000048435 0.000050155 0.000001120 27 1 -0.000010772 0.000013012 -0.000017231 28 6 0.000022361 0.000082954 0.000009925 29 1 0.000035335 -0.000019349 0.000008675 30 1 -0.000001959 -0.000004187 -0.000030769 31 6 0.000092388 0.000034891 0.000106870 32 1 -0.000024428 -0.000039506 -0.000006959 33 6 -0.000042640 -0.000120833 -0.000015404 34 6 -0.000299042 0.000344193 -0.000280281 35 1 0.000577711 0.000023170 -0.000111021 36 1 -0.000223275 -0.000301942 -0.000244387 37 1 -0.000106544 0.000006390 0.000581623 38 6 -0.000066627 0.000027430 0.000051713 39 1 0.000010266 -0.000002597 0.000009728 40 7 -0.000934180 -0.000100354 -0.001879246 41 1 0.001056518 -0.000213061 0.001012375 42 1 -0.000041031 -0.000160937 0.000191696 43 1 -0.000050708 0.000439951 0.000702533 44 1 -0.000017378 -0.000026540 0.000016011 45 1 -0.000017918 0.000015777 -0.000050455 46 6 0.000047719 -0.000038283 -0.000058864 47 1 0.000021430 0.000021291 0.000099895 48 1 -0.000014101 -0.000031719 -0.000019933 49 6 0.000011346 0.000027840 0.000006415 50 6 0.000005186 0.000024832 0.000011820 51 1 0.000013243 0.000026488 -0.000014911 52 1 -0.000031741 0.000004052 -0.000016515 53 1 -0.000008697 -0.000050305 0.000003531 54 6 -0.000019697 0.000042383 0.000069603 55 1 -0.000015578 -0.000015914 -0.000080352 56 6 -0.000000140 -0.000017331 -0.000012329 57 1 -0.000004252 -0.000016373 -0.000013377 58 1 0.000009640 0.000000142 0.000028944 59 17 -0.000035607 -0.000006658 0.000016992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879246 RMS 0.000237983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt346 Step number 1 out of a maximum of 20 Point Number: 346 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14955 NET REACTION COORDINATE UP TO THIS POINT = 48.36029 # OF POINTS ALONG THE PATH = 346 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078629 0.062683 0.132668 2 6 0 -2.598568 0.230977 -0.639804 3 6 0 -2.092567 -1.121033 -0.592965 4 6 0 -2.742370 -2.119471 -1.441517 5 6 0 -4.153169 -2.328115 -0.769174 6 6 0 -4.869985 -1.001506 -0.632314 7 1 0 -2.922722 0.462372 -1.660255 8 1 0 -2.911764 -1.742499 -2.453332 9 1 0 -2.200732 -3.066409 -1.474168 10 1 0 -4.700871 -3.021522 -1.411994 11 1 0 -4.025786 -2.823436 0.197080 12 1 0 -5.121993 -0.616084 -1.627714 13 6 0 -4.786093 1.412078 0.005167 14 1 0 -4.818747 1.765759 -1.028438 15 1 0 -5.816146 1.271798 0.346902 16 1 0 -4.335668 2.183695 0.630614 17 6 0 -3.917002 -0.288951 1.609576 18 1 0 -3.307644 0.447983 2.137553 19 1 0 -4.908936 -0.285910 2.069164 20 1 0 -3.483764 -1.276684 1.783465 21 6 0 -1.090592 -1.576085 0.380265 22 1 0 -0.143911 -1.650100 -0.181379 23 1 0 -0.924749 -0.892220 1.210253 24 1 0 -1.298408 -2.591194 0.730718 25 6 0 -1.723488 1.355101 -0.091830 26 1 0 -2.324164 2.265493 -0.056010 27 1 0 -1.408539 1.158807 0.936766 28 6 0 -0.485834 1.615034 -0.968869 29 1 0 0.164151 0.734440 -0.969221 30 1 0 -0.812962 1.757074 -2.006959 31 6 0 1.379958 2.788006 0.239171 32 1 0 1.856056 3.736600 0.485887 33 6 0 0.281485 2.840203 -0.529600 34 6 0 -0.265442 4.152560 -1.021453 35 1 0 -1.314491 4.293536 -0.737491 36 1 0 0.298677 4.996955 -0.622772 37 1 0 -0.225486 4.206941 -2.115135 38 6 0 2.077961 1.580368 0.785709 39 1 0 1.490589 0.668335 0.634703 40 7 0 -7.839990 -0.871569 1.187250 41 1 0 -8.523863 -0.796850 0.441867 42 1 0 -8.007552 -1.764277 1.640232 43 1 0 -8.081740 -0.158134 1.868155 44 1 0 -5.820353 -1.136988 -0.095760 45 1 0 2.186780 1.700795 1.870281 46 6 0 3.471037 1.385122 0.154337 47 1 0 3.355337 1.274818 -0.928066 48 1 0 4.055390 2.300678 0.314020 49 6 0 4.236164 0.209791 0.710178 50 6 0 4.671688 0.332860 2.142915 51 1 0 3.818056 0.290088 2.828336 52 1 0 5.375980 -0.441234 2.446082 53 1 0 5.156664 1.300891 2.305293 54 6 0 4.499417 -0.842565 -0.082447 55 1 0 4.172919 -0.799379 -1.120062 56 6 0 5.242878 -2.076661 0.284245 57 1 0 4.700302 -2.974052 -0.016882 58 1 0 5.468480 -2.146700 1.346110 59 17 0 6.828883 -2.168246 -0.586078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3642009 0.0825223 0.0727986 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.5136758140 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000103 0.000001 -0.000014 Rot= 1.000000 -0.000052 -0.000015 -0.000012 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96730695 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13975853D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75489172D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022539 -0.000016695 0.000019499 2 6 0.000010306 0.000104700 -0.000031478 3 6 0.000106330 -0.000158807 0.000027726 4 6 0.000016664 0.000002778 -0.000142863 5 6 -0.000060114 0.000071320 -0.000209019 6 6 0.000046424 0.000042674 0.000008772 7 1 0.000030242 -0.000030172 0.000046353 8 1 0.000034402 -0.000068312 0.000125280 9 1 -0.000046867 0.000068295 0.000007151 10 1 0.000011227 0.000005718 0.000027296 11 1 0.000061124 -0.000104094 0.000162941 12 1 -0.000007421 0.000002948 -0.000009711 13 6 -0.000052097 -0.000032044 0.000018469 14 1 -0.000000590 -0.000000274 -0.000018550 15 1 0.000031971 -0.000003018 -0.000008289 16 1 0.000004545 0.000038817 0.000013697 17 6 -0.000057627 -0.000048548 -0.000001364 18 1 0.000013597 0.000035899 0.000003915 19 1 0.000040158 0.000000968 -0.000019706 20 1 0.000011625 -0.000005943 0.000006958 21 6 0.000034132 -0.000037191 -0.000162774 22 1 -0.000166496 0.000011267 0.000112321 23 1 0.000004955 -0.000021836 -0.000023178 24 1 0.000018134 0.000121817 -0.000039108 25 6 -0.000040181 -0.000000577 0.000025379 26 1 0.000021756 -0.000021230 -0.000004744 27 1 -0.000011527 0.000016228 -0.000022509 28 6 0.000027717 0.000009827 -0.000007189 29 1 0.000002105 0.000008611 0.000005576 30 1 -0.000003446 -0.000010137 0.000009149 31 6 -0.000109612 -0.000011972 -0.000088088 32 1 -0.000011282 0.000009604 -0.000010951 33 6 0.000092023 0.000066780 0.000034030 34 6 0.000141283 -0.000126644 0.000133632 35 1 -0.000207107 0.000015717 0.000066327 36 1 0.000088659 0.000106052 0.000048532 37 1 0.000001804 -0.000026462 -0.000203723 38 6 0.000018732 0.000004693 -0.000011098 39 1 0.000009849 0.000010269 0.000012249 40 7 0.000314361 0.000140032 0.000808085 41 1 -0.000405262 0.000069485 -0.000326715 42 1 0.000008395 0.000103408 -0.000077037 43 1 0.000109960 -0.000350631 -0.000376858 44 1 -0.000028836 0.000020345 0.000017663 45 1 0.000005190 -0.000002694 -0.000006239 46 6 -0.000034053 0.000029173 0.000043486 47 1 -0.000011374 -0.000008802 -0.000050033 48 1 0.000011886 0.000009006 0.000005833 49 6 -0.000006451 -0.000007353 0.000025202 50 6 -0.000028155 -0.000012620 0.000016769 51 1 0.000008719 0.000009812 -0.000007999 52 1 -0.000003572 -0.000021366 0.000004244 53 1 0.000030927 0.000014152 0.000003959 54 6 -0.000022185 -0.000019784 -0.000026026 55 1 0.000015947 0.000003092 0.000030645 56 6 -0.000027846 -0.000015122 0.000009945 57 1 0.000008218 0.000013453 0.000003264 58 1 0.000000895 0.000001277 -0.000018428 59 17 -0.000029617 -0.000005890 0.000019327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808085 RMS 0.000102809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt347 Step number 1 out of a maximum of 20 Point Number: 347 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13155 NET REACTION COORDINATE UP TO THIS POINT = 48.49184 # OF POINTS ALONG THE PATH = 347 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.078563 0.062221 0.132709 2 6 0 -2.598766 0.231320 -0.640473 3 6 0 -2.092112 -1.121060 -0.594798 4 6 0 -2.741898 -2.118999 -1.443956 5 6 0 -4.152486 -2.328189 -0.770900 6 6 0 -4.869923 -1.001918 -0.632190 7 1 0 -2.922921 0.463032 -1.660617 8 1 0 -2.910668 -1.742709 -2.455209 9 1 0 -2.200979 -3.065772 -1.476164 10 1 0 -4.700520 -3.021522 -1.413243 11 1 0 -4.022100 -2.825415 0.195481 12 1 0 -5.123228 -0.616093 -1.627278 13 6 0 -4.786810 1.411399 0.005928 14 1 0 -4.822681 1.764125 -1.028106 15 1 0 -5.815753 1.271132 0.351134 16 1 0 -4.334718 2.183966 0.629389 17 6 0 -3.916017 -0.290258 1.609347 18 1 0 -3.305845 0.446174 2.137309 19 1 0 -4.907366 -0.286865 2.069710 20 1 0 -3.482925 -1.278410 1.782168 21 6 0 -1.091291 -1.575103 0.378496 22 1 0 -0.143884 -1.644126 -0.179804 23 1 0 -0.928862 -0.893163 1.210591 24 1 0 -1.296051 -2.590962 0.725665 25 6 0 -1.724508 1.355731 -0.091920 26 1 0 -2.325173 2.266130 -0.058617 27 1 0 -1.411709 1.160890 0.937549 28 6 0 -0.485303 1.614748 -0.967124 29 1 0 0.165028 0.734454 -0.964432 30 1 0 -0.811023 1.754109 -2.006014 31 6 0 1.381739 2.789290 0.235931 32 1 0 1.859370 3.738167 0.478906 33 6 0 0.282114 2.840968 -0.530495 34 6 0 -0.266906 4.152839 -1.020098 35 1 0 -1.305200 4.308679 -0.701315 36 1 0 0.319801 4.996285 -0.650862 37 1 0 -0.264204 4.193364 -2.116227 38 6 0 2.079142 1.582659 0.785566 39 1 0 1.490737 0.670748 0.638041 40 7 0 -7.837694 -0.872153 1.189790 41 1 0 -8.527653 -0.797398 0.446512 42 1 0 -8.005144 -1.763294 1.644293 43 1 0 -8.077013 -0.157635 1.867212 44 1 0 -5.819943 -1.138060 -0.094526 45 1 0 2.188884 1.706310 1.869824 46 6 0 3.471290 1.384767 0.154005 47 1 0 3.354945 1.272946 -0.928481 48 1 0 4.056852 2.299901 0.312147 49 6 0 4.235358 0.209089 0.710986 50 6 0 4.670148 0.332166 2.143962 51 1 0 3.815783 0.293115 2.828742 52 1 0 5.371493 -0.444033 2.448796 53 1 0 5.158329 1.298898 2.305487 54 6 0 4.498718 -0.843297 -0.081632 55 1 0 4.172851 -0.799564 -1.119187 56 6 0 5.242014 -2.077427 0.284699 57 1 0 4.699737 -2.974682 -0.017111 58 1 0 5.467411 -2.147996 1.346479 59 17 0 6.828353 -2.168239 -0.585263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3640830 0.0825366 0.0728085 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.5401968027 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000012 0.000010 0.000043 Rot= 1.000000 -0.000004 -0.000012 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729201 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13880952D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75522765D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026934 0.000000810 -0.000077498 2 6 0.000008440 -0.000194567 0.000054330 3 6 -0.000443053 0.000476095 -0.000223562 4 6 -0.000020016 0.000055862 0.000347197 5 6 0.000194328 -0.000197367 0.000620402 6 6 -0.000077131 -0.000078684 0.000048516 7 1 -0.000044583 0.000023742 -0.000072280 8 1 -0.000100046 0.000191413 -0.000352873 9 1 0.000160791 -0.000218450 -0.000021597 10 1 -0.000018149 -0.000048137 -0.000057475 11 1 -0.000227150 0.000357516 -0.000527456 12 1 0.000018597 -0.000037042 0.000086433 13 6 0.000025182 0.000051878 0.000068607 14 1 0.000016809 -0.000050712 0.000109402 15 1 0.000048481 -0.000001853 -0.000059728 16 1 -0.000058551 -0.000070535 -0.000065342 17 6 0.000148537 -0.000028650 -0.000035338 18 1 -0.000024793 -0.000014132 -0.000022792 19 1 -0.000071737 -0.000026619 0.000028798 20 1 -0.000050439 0.000092243 0.000010302 21 6 -0.000112132 0.000139706 0.000418255 22 1 0.000571866 -0.000058643 -0.000406024 23 1 -0.000048347 0.000103331 0.000046470 24 1 -0.000094769 -0.000441878 0.000173889 25 6 0.000060034 0.000054529 -0.000049749 26 1 -0.000027996 0.000000565 -0.000002024 27 1 0.000020465 -0.000022637 0.000014552 28 6 -0.000037165 0.000000256 0.000033490 29 1 0.000002660 0.000013565 -0.000009799 30 1 0.000016818 -0.000004049 0.000005119 31 6 0.000347955 0.000089288 0.000212124 32 1 -0.000011410 -0.000045322 0.000027217 33 6 -0.000236823 -0.000205849 -0.000121269 34 6 -0.000396691 0.000395416 -0.000315745 35 1 0.000537968 -0.000047932 -0.000242309 36 1 -0.000279929 -0.000306446 -0.000100284 37 1 0.000044201 0.000076770 0.000569870 38 6 -0.000085436 0.000072527 0.000072056 39 1 0.000014228 -0.000008998 -0.000001312 40 7 -0.000950962 -0.000239712 -0.002517992 41 1 0.001217363 -0.000270464 0.001055984 42 1 -0.000080284 -0.000409988 0.000320110 43 1 -0.000154241 0.000881486 0.001180042 44 1 0.000116161 0.000008536 -0.000113759 45 1 -0.000033118 0.000011932 -0.000091023 46 6 0.000114717 -0.000062759 -0.000129139 47 1 0.000029918 0.000023510 0.000143206 48 1 0.000007846 -0.000028897 -0.000011724 49 6 -0.000000131 -0.000008932 -0.000035210 50 6 -0.000008112 0.000051310 0.000015863 51 1 0.000026578 0.000020790 -0.000027820 52 1 -0.000021044 0.000012023 -0.000031282 53 1 -0.000007401 -0.000066244 0.000011517 54 6 -0.000010431 0.000069495 0.000107807 55 1 -0.000029894 -0.000006947 -0.000114708 56 6 0.000029458 -0.000031538 -0.000009713 57 1 -0.000011863 -0.000026605 -0.000006654 58 1 0.000008838 -0.000003419 0.000044363 59 17 -0.000041348 -0.000010586 0.000027561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517992 RMS 0.000310550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt348 Step number 1 out of a maximum of 20 Point Number: 348 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14730 NET REACTION COORDINATE UP TO THIS POINT = 48.63914 # OF POINTS ALONG THE PATH = 348 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.077354 0.061583 0.133164 2 6 0 -2.598304 0.231913 -0.641159 3 6 0 -2.091737 -1.120076 -0.596816 4 6 0 -2.742007 -2.117684 -1.445950 5 6 0 -4.151841 -2.328074 -0.771835 6 6 0 -4.869156 -1.001980 -0.631990 7 1 0 -2.923720 0.464450 -1.660858 8 1 0 -2.912762 -1.739705 -2.456967 9 1 0 -2.200127 -3.064327 -1.480378 10 1 0 -4.700100 -3.020953 -1.414733 11 1 0 -4.022460 -2.824939 0.193599 12 1 0 -5.123000 -0.615457 -1.626526 13 6 0 -4.785895 1.410730 0.008284 14 1 0 -4.821578 1.764725 -1.025134 15 1 0 -5.814889 1.269936 0.352872 16 1 0 -4.334014 2.182409 0.632711 17 6 0 -3.913490 -0.291987 1.609368 18 1 0 -3.304103 0.444881 2.137578 19 1 0 -4.904773 -0.290513 2.070339 20 1 0 -3.479040 -1.279587 1.781280 21 6 0 -1.088787 -1.575708 0.374786 22 1 0 -0.142320 -1.646802 -0.187201 23 1 0 -0.923447 -0.893394 1.206097 24 1 0 -1.294769 -2.591740 0.723094 25 6 0 -1.723407 1.355896 -0.092577 26 1 0 -2.324297 2.266091 -0.056209 27 1 0 -1.408279 1.159165 0.935828 28 6 0 -0.486071 1.616796 -0.969770 29 1 0 0.164320 0.736495 -0.970507 30 1 0 -0.813694 1.758796 -2.007752 31 6 0 1.380374 2.789694 0.236695 32 1 0 1.857022 3.738204 0.482596 33 6 0 0.281303 2.842141 -0.530968 34 6 0 -0.266566 4.154620 -1.021225 35 1 0 -1.312216 4.299956 -0.726300 36 1 0 0.304556 4.998504 -0.631250 37 1 0 -0.238272 4.205434 -2.115557 38 6 0 2.077683 1.582052 0.784071 39 1 0 1.490048 0.670172 0.633058 40 7 0 -7.835071 -0.874159 1.194335 41 1 0 -8.521552 -0.796018 0.451085 42 1 0 -8.002660 -1.768008 1.644751 43 1 0 -8.074283 -0.162790 1.877706 44 1 0 -5.818590 -1.138598 -0.093919 45 1 0 2.185581 1.702788 1.868713 46 6 0 3.471131 1.385819 0.154204 47 1 0 3.356572 1.275671 -0.928422 48 1 0 4.055999 2.300929 0.314602 49 6 0 4.234559 0.209696 0.710858 50 6 0 4.668883 0.332179 2.144037 51 1 0 3.814349 0.292693 2.828528 52 1 0 5.370223 -0.444133 2.448455 53 1 0 5.156946 1.298701 2.306345 54 6 0 4.497356 -0.842876 -0.081689 55 1 0 4.171980 -0.799057 -1.119600 56 6 0 5.239504 -2.077690 0.285164 57 1 0 4.696966 -2.974484 -0.017642 58 1 0 5.463527 -2.148725 1.347289 59 17 0 6.826718 -2.169414 -0.582866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3638458 0.0825781 0.0728380 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.6352984653 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.17D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000101 0.000003 -0.000078 Rot= 1.000000 -0.000084 -0.000002 -0.000020 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96731067 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13945836D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75539163D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014477 0.000034911 0.000012454 2 6 -0.000019319 0.000017089 0.000007757 3 6 0.000037971 -0.000016971 -0.000009056 4 6 -0.000029943 -0.000005572 -0.000035041 5 6 -0.000007723 0.000043885 -0.000086319 6 6 -0.000011056 -0.000027020 -0.000004285 7 1 -0.000005351 -0.000002775 0.000005330 8 1 -0.000000409 -0.000014546 0.000027939 9 1 -0.000001627 0.000031005 0.000006871 10 1 0.000010355 0.000012504 0.000012246 11 1 0.000024953 -0.000023783 0.000055841 12 1 -0.000005399 -0.000001487 0.000011596 13 6 0.000017452 -0.000010665 0.000030719 14 1 0.000005958 0.000000611 -0.000005302 15 1 0.000013168 -0.000022388 -0.000007510 16 1 -0.000019126 0.000002959 -0.000001519 17 6 0.000006246 -0.000013076 0.000025085 18 1 -0.000012423 -0.000008431 -0.000015508 19 1 0.000030178 -0.000000689 -0.000029918 20 1 -0.000006732 0.000028112 0.000006785 21 6 0.000052197 -0.000021175 -0.000069167 22 1 -0.000060492 -0.000009635 0.000031825 23 1 -0.000003486 0.000011155 0.000007433 24 1 0.000003974 0.000023801 0.000003595 25 6 -0.000012513 0.000006318 -0.000015219 26 1 -0.000002110 -0.000016241 -0.000003474 27 1 0.000005370 -0.000003184 0.000009398 28 6 0.000000045 -0.000006700 -0.000041213 29 1 -0.000002555 0.000020645 -0.000001629 30 1 0.000013492 -0.000011348 0.000031134 31 6 0.000012392 0.000014955 0.000014640 32 1 0.000005757 0.000012841 0.000007876 33 6 -0.000031788 0.000001227 -0.000017604 34 6 0.000063762 -0.000059434 0.000048019 35 1 -0.000094713 -0.000005850 0.000024557 36 1 0.000034272 0.000050454 0.000045839 37 1 0.000014374 -0.000003379 -0.000116654 38 6 -0.000027970 -0.000021965 -0.000002454 39 1 0.000010184 0.000017995 0.000007920 40 7 0.000084746 0.000076897 0.000216155 41 1 -0.000116712 0.000005202 -0.000085772 42 1 -0.000005079 -0.000001373 -0.000008559 43 1 0.000063588 -0.000118323 -0.000092009 44 1 0.000002180 0.000011581 -0.000025742 45 1 0.000000531 0.000012910 -0.000008809 46 6 0.000009103 0.000024333 0.000000752 47 1 -0.000003253 -0.000006628 0.000006010 48 1 0.000022790 -0.000000358 0.000004686 49 6 -0.000013845 -0.000019617 -0.000004114 50 6 -0.000016636 -0.000019177 -0.000009245 51 1 0.000011168 0.000011476 -0.000012842 52 1 -0.000011424 -0.000004383 0.000000107 53 1 0.000023049 0.000002770 0.000002046 54 6 -0.000004139 0.000014053 0.000004163 55 1 0.000004193 0.000006130 0.000013278 56 6 -0.000020831 -0.000000143 0.000017312 57 1 -0.000012770 -0.000009177 0.000011533 58 1 -0.000004862 -0.000003622 -0.000012128 59 17 -0.000004688 -0.000006704 0.000010190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216155 RMS 0.000034042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt349 Step number 1 out of a maximum of 20 Point Number: 349 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13097 NET REACTION COORDINATE UP TO THIS POINT = 48.77011 # OF POINTS ALONG THE PATH = 349 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.076174 0.061596 0.133842 2 6 0 -2.597799 0.232049 -0.641909 3 6 0 -2.090790 -1.120091 -0.599113 4 6 0 -2.742224 -2.117240 -1.448038 5 6 0 -4.151355 -2.327544 -0.772810 6 6 0 -4.868767 -1.001641 -0.631333 7 1 0 -2.924439 0.465403 -1.661004 8 1 0 -2.913148 -1.739505 -2.458675 9 1 0 -2.200802 -3.063798 -1.482495 10 1 0 -4.700512 -3.020155 -1.415021 11 1 0 -4.019742 -2.825394 0.192713 12 1 0 -5.123648 -0.614399 -1.625424 13 6 0 -4.784637 1.410901 0.010336 14 1 0 -4.819711 1.766872 -1.022544 15 1 0 -5.813909 1.269318 0.354235 16 1 0 -4.333314 2.181510 0.636588 17 6 0 -3.911104 -0.292644 1.609748 18 1 0 -3.302518 0.444634 2.138117 19 1 0 -4.902194 -0.292520 2.070784 20 1 0 -3.475317 -1.279795 1.780916 21 6 0 -1.087542 -1.575982 0.371355 22 1 0 -0.143068 -1.653080 -0.191076 23 1 0 -0.917939 -0.892558 1.200802 24 1 0 -1.296598 -2.589721 0.722827 25 6 0 -1.722039 1.355275 -0.093364 26 1 0 -2.323059 2.265290 -0.053484 27 1 0 -1.404297 1.156596 0.933927 28 6 0 -0.486703 1.618546 -0.973050 29 1 0 0.163720 0.738233 -0.977856 30 1 0 -0.816747 1.763818 -2.009770 31 6 0 1.378183 2.789157 0.238284 32 1 0 1.853960 3.737401 0.487336 33 6 0 0.280877 2.842861 -0.531562 34 6 0 -0.264262 4.155591 -1.023488 35 1 0 -1.321145 4.286693 -0.760502 36 1 0 0.286328 5.000932 -0.606011 37 1 0 -0.201679 4.218564 -2.116861 38 6 0 2.075437 1.580487 0.783733 39 1 0 1.488531 0.668764 0.629175 40 7 0 -7.832480 -0.876154 1.198893 41 1 0 -8.520198 -0.794060 0.455332 42 1 0 -8.002214 -1.770956 1.645605 43 1 0 -8.071333 -0.166894 1.882460 44 1 0 -5.817761 -1.138858 -0.092128 45 1 0 2.181916 1.698304 1.868979 46 6 0 3.469874 1.386623 0.155384 47 1 0 3.356749 1.277910 -0.927652 48 1 0 4.053863 2.301916 0.318134 49 6 0 4.233394 0.210094 0.711333 50 6 0 4.668257 0.331858 2.144394 51 1 0 3.814238 0.291075 2.829422 52 1 0 5.370575 -0.443956 2.447886 53 1 0 5.155640 1.298783 2.307016 54 6 0 4.496008 -0.842235 -0.081610 55 1 0 4.170751 -0.797749 -1.119404 56 6 0 5.237276 -2.077509 0.285168 57 1 0 4.694514 -2.973905 -0.018474 58 1 0 5.460197 -2.149303 1.347420 59 17 0 6.825410 -2.169526 -0.581301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3636791 0.0826149 0.0728698 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.7329426874 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000073 -0.000015 -0.000047 Rot= 1.000000 -0.000064 0.000002 -0.000013 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96730068 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14144543D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75492980D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017344 -0.000031972 -0.000071369 2 6 0.000045539 -0.000103391 0.000001534 3 6 -0.000317319 0.000294876 -0.000150682 4 6 0.000025364 0.000049215 0.000209821 5 6 0.000104002 -0.000137864 0.000426068 6 6 -0.000041835 -0.000001840 0.000118557 7 1 0.000005112 -0.000011863 -0.000017148 8 1 -0.000051941 0.000110894 -0.000209707 9 1 0.000096286 -0.000155485 -0.000038320 10 1 -0.000007383 -0.000048328 -0.000039671 11 1 -0.000157022 0.000233842 -0.000358842 12 1 0.000000210 -0.000031394 0.000065755 13 6 -0.000068438 0.000014853 0.000062472 14 1 -0.000000822 -0.000051418 0.000065970 15 1 0.000089783 0.000012166 -0.000050572 16 1 -0.000022230 -0.000007718 -0.000042570 17 6 0.000047905 -0.000054291 -0.000074159 18 1 0.000033456 0.000032240 -0.000001631 19 1 -0.000051854 -0.000019158 0.000042811 20 1 -0.000030146 0.000032644 0.000007939 21 6 -0.000155678 0.000165774 0.000323682 22 1 0.000486578 -0.000023385 -0.000348750 23 1 -0.000056716 0.000057542 0.000005733 24 1 -0.000090059 -0.000371285 0.000119673 25 6 0.000055133 0.000056082 -0.000012350 26 1 0.000017733 -0.000019667 -0.000007850 27 1 -0.000009014 0.000014862 -0.000043519 28 6 -0.000013936 0.000000192 0.000016220 29 1 -0.000007400 0.000013049 -0.000002767 30 1 0.000007115 -0.000024223 0.000010039 31 6 0.000175627 0.000041840 0.000175461 32 1 -0.000019357 -0.000038859 -0.000011848 33 6 -0.000106636 -0.000123231 -0.000051165 34 6 -0.000229216 0.000384875 -0.000247998 35 1 0.000505586 0.000025011 -0.000096993 36 1 -0.000220481 -0.000300288 -0.000244981 37 1 -0.000107227 -0.000006779 0.000545855 38 6 -0.000073203 0.000041611 0.000082686 39 1 0.000006369 -0.000003806 0.000020557 40 7 -0.000562433 -0.000232264 -0.001816454 41 1 0.000746515 -0.000182907 0.000643009 42 1 -0.000043760 -0.000298927 0.000257711 43 1 -0.000111349 0.000679782 0.000939679 44 1 0.000134723 0.000034899 -0.000112644 45 1 -0.000031006 0.000005422 -0.000096447 46 6 0.000053400 -0.000038849 -0.000053131 47 1 0.000015479 0.000018295 0.000076338 48 1 -0.000002372 -0.000020890 -0.000018207 49 6 0.000000519 -0.000006801 -0.000017418 50 6 0.000024853 0.000051012 0.000017303 51 1 -0.000004873 0.000024871 -0.000008009 52 1 -0.000020401 -0.000002900 -0.000010991 53 1 -0.000013099 -0.000056591 0.000006446 54 6 -0.000038338 0.000070386 0.000067244 55 1 -0.000012947 -0.000014937 -0.000069519 56 6 0.000003948 -0.000036890 -0.000009859 57 1 0.000005215 -0.000001105 -0.000011375 58 1 0.000008426 0.000006630 0.000022901 59 17 -0.000033729 -0.000013560 0.000015478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816454 RMS 0.000225203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt350 Step number 1 out of a maximum of 20 Point Number: 350 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14980 NET REACTION COORDINATE UP TO THIS POINT = 48.91990 # OF POINTS ALONG THE PATH = 350 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074792 0.060691 0.134156 2 6 0 -2.597583 0.232595 -0.643098 3 6 0 -2.090355 -1.119120 -0.601874 4 6 0 -2.742108 -2.115655 -1.451196 5 6 0 -4.150312 -2.327593 -0.774431 6 6 0 -4.867872 -1.002056 -0.631032 7 1 0 -2.925374 0.466702 -1.661735 8 1 0 -2.915260 -1.735998 -2.461283 9 1 0 -2.199783 -3.062009 -1.488437 10 1 0 -4.699677 -3.019659 -1.417280 11 1 0 -4.018834 -2.825700 0.189927 12 1 0 -5.124006 -0.614000 -1.624398 13 6 0 -4.784020 1.409743 0.012967 14 1 0 -4.820843 1.766239 -1.019543 15 1 0 -5.812562 1.267534 0.358129 16 1 0 -4.332071 2.180151 0.638884 17 6 0 -3.907723 -0.295041 1.609451 18 1 0 -3.297340 0.441034 2.137514 19 1 0 -4.898119 -0.294354 2.072323 20 1 0 -3.472888 -1.282831 1.779017 21 6 0 -1.085035 -1.576064 0.366887 22 1 0 -0.139895 -1.646923 -0.197860 23 1 0 -0.917511 -0.894716 1.198599 24 1 0 -1.290467 -2.592625 0.714566 25 6 0 -1.721667 1.355862 -0.094659 26 1 0 -2.322683 2.265835 -0.055076 27 1 0 -1.404025 1.157215 0.932634 28 6 0 -0.486344 1.618804 -0.973989 29 1 0 0.164380 0.738787 -0.977952 30 1 0 -0.815926 1.763058 -2.010956 31 6 0 1.378293 2.790487 0.236956 32 1 0 1.854497 3.738680 0.484998 33 6 0 0.280920 2.843588 -0.533316 34 6 0 -0.265192 4.156374 -1.024852 35 1 0 -1.314681 4.297090 -0.742059 36 1 0 0.298520 5.000450 -0.624867 37 1 0 -0.223949 4.211490 -2.118491 38 6 0 2.074527 1.582042 0.783931 39 1 0 1.487389 0.670371 0.629875 40 7 0 -7.829034 -0.876733 1.204255 41 1 0 -8.516681 -0.791903 0.463036 42 1 0 -7.997084 -1.773801 1.648547 43 1 0 -8.065417 -0.169862 1.894053 44 1 0 -5.816029 -1.139852 -0.091376 45 1 0 2.180078 1.700921 1.868999 46 6 0 3.469437 1.387139 0.156565 47 1 0 3.356990 1.278977 -0.926431 48 1 0 4.053938 2.301958 0.319856 49 6 0 4.231711 0.209955 0.712495 50 6 0 4.665452 0.330977 2.145929 51 1 0 3.810288 0.294383 2.829804 52 1 0 5.364051 -0.447577 2.450904 53 1 0 5.156555 1.295908 2.308538 54 6 0 4.494148 -0.842132 -0.080782 55 1 0 4.169564 -0.797054 -1.118914 56 6 0 5.234662 -2.078071 0.285685 57 1 0 4.691813 -2.973999 -0.019249 58 1 0 5.456630 -2.150806 1.348137 59 17 0 6.823433 -2.170043 -0.579532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3634453 0.0826643 0.0729104 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.8839605254 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000103 0.000002 -0.000017 Rot= 1.000000 -0.000050 -0.000015 -0.000013 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96731295 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14011744D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75558373D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015727 -0.000011564 0.000000288 2 6 0.000010502 0.000103917 -0.000018340 3 6 0.000078332 -0.000138679 0.000013106 4 6 0.000020988 -0.000002616 -0.000095978 5 6 -0.000046778 0.000055259 -0.000160893 6 6 0.000067276 0.000053676 -0.000051405 7 1 0.000014399 -0.000023620 0.000032556 8 1 0.000019336 -0.000041913 0.000082274 9 1 -0.000034786 0.000059502 0.000011044 10 1 0.000010538 0.000009177 0.000026237 11 1 0.000042573 -0.000078781 0.000124676 12 1 0.000010824 -0.000005005 0.000011194 13 6 0.000018772 0.000007629 0.000011827 14 1 0.000004405 -0.000005285 -0.000012198 15 1 -0.000029836 -0.000017952 0.000011568 16 1 0.000002084 0.000014534 -0.000003233 17 6 -0.000035525 -0.000030949 0.000011281 18 1 0.000001476 0.000017727 -0.000007222 19 1 0.000031774 -0.000002260 -0.000015393 20 1 0.000006629 0.000000462 0.000007089 21 6 0.000090910 -0.000083897 -0.000169746 22 1 -0.000189028 0.000006251 0.000131852 23 1 0.000001436 -0.000016607 -0.000019463 24 1 0.000024290 0.000134895 -0.000035306 25 6 -0.000039473 -0.000023430 0.000027278 26 1 -0.000001959 0.000002844 -0.000001695 27 1 -0.000009957 0.000013671 -0.000007692 28 6 0.000035654 0.000036744 -0.000009947 29 1 0.000015647 -0.000003897 0.000007772 30 1 -0.000004546 -0.000005833 -0.000001980 31 6 -0.000108967 -0.000006340 -0.000091042 32 1 -0.000012419 0.000008413 -0.000006667 33 6 0.000090997 0.000051841 0.000038835 34 6 0.000104446 -0.000126475 0.000110455 35 1 -0.000161723 0.000012181 0.000054903 36 1 0.000077112 0.000096028 0.000044844 37 1 0.000001211 -0.000020875 -0.000174751 38 6 0.000012199 0.000001942 -0.000010146 39 1 0.000008189 0.000009996 0.000011523 40 7 0.000114518 0.000201484 0.000729775 41 1 -0.000238061 0.000034009 -0.000139766 42 1 0.000010817 0.000162500 -0.000110992 43 1 0.000138434 -0.000433769 -0.000454601 44 1 -0.000068364 -0.000001829 0.000049614 45 1 0.000006247 0.000001007 -0.000001570 46 6 -0.000028044 0.000026089 0.000025088 47 1 -0.000006219 -0.000004781 -0.000027481 48 1 0.000012024 0.000002857 0.000003487 49 6 -0.000007880 -0.000002281 0.000023564 50 6 -0.000026724 -0.000028278 0.000017695 51 1 0.000019148 0.000010862 -0.000012966 52 1 -0.000013523 -0.000004521 0.000000487 53 1 0.000022353 0.000006815 -0.000001424 54 6 -0.000013575 -0.000018193 -0.000016257 55 1 0.000013446 0.000000799 0.000025828 56 6 -0.000032606 -0.000011813 0.000012670 57 1 0.000006639 0.000010866 0.000004517 58 1 0.000002537 0.000005691 -0.000020975 59 17 -0.000022442 -0.000008227 0.000015804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729775 RMS 0.000093401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt351 Step number 1 out of a maximum of 20 Point Number: 351 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13119 NET REACTION COORDINATE UP TO THIS POINT = 49.05110 # OF POINTS ALONG THE PATH = 351 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074800 0.060188 0.134081 2 6 0 -2.597775 0.233151 -0.643615 3 6 0 -2.090000 -1.118989 -0.603731 4 6 0 -2.741863 -2.114907 -1.453459 5 6 0 -4.149720 -2.327685 -0.775674 6 6 0 -4.867835 -1.002483 -0.631018 7 1 0 -2.925877 0.467710 -1.661942 8 1 0 -2.915361 -1.735190 -2.463013 9 1 0 -2.199767 -3.061016 -1.490906 10 1 0 -4.699346 -3.019777 -1.418058 11 1 0 -4.016039 -2.827055 0.188738 12 1 0 -5.124625 -0.614261 -1.624022 13 6 0 -4.784693 1.409013 0.013518 14 1 0 -4.825493 1.763766 -1.019548 15 1 0 -5.812195 1.266924 0.362971 16 1 0 -4.330539 2.180448 0.636527 17 6 0 -3.906953 -0.296148 1.609224 18 1 0 -3.296887 0.440146 2.137338 19 1 0 -4.896994 -0.296339 2.072616 20 1 0 -3.471211 -1.283752 1.778063 21 6 0 -1.084961 -1.575485 0.364658 22 1 0 -0.139365 -1.641248 -0.196848 23 1 0 -0.920860 -0.896024 1.198546 24 1 0 -1.287183 -2.592709 0.709210 25 6 0 -1.722726 1.356669 -0.094516 26 1 0 -2.323915 2.266693 -0.057318 27 1 0 -1.407133 1.159383 0.933701 28 6 0 -0.485793 1.618804 -0.972176 29 1 0 0.165356 0.738996 -0.973009 30 1 0 -0.813956 1.760418 -2.010029 31 6 0 1.380145 2.791884 0.233770 32 1 0 1.857765 3.740344 0.478284 33 6 0 0.281589 2.844428 -0.534145 34 6 0 -0.266731 4.156712 -1.023504 35 1 0 -1.305342 4.312296 -0.705817 36 1 0 0.319602 4.999867 -0.652842 37 1 0 -0.262717 4.198134 -2.119581 38 6 0 2.075756 1.584457 0.783858 39 1 0 1.487514 0.672893 0.633460 40 7 0 -7.826858 -0.877788 1.206704 41 1 0 -8.519140 -0.794365 0.467983 42 1 0 -7.994723 -1.772477 1.653391 43 1 0 -8.060763 -0.169476 1.891500 44 1 0 -5.815789 -1.141395 -0.089773 45 1 0 2.182421 1.706700 1.868576 46 6 0 3.469700 1.386700 0.156131 47 1 0 3.356635 1.277109 -0.926806 48 1 0 4.055492 2.300998 0.317789 49 6 0 4.230842 0.209201 0.713130 50 6 0 4.663810 0.330193 2.146730 51 1 0 3.808137 0.297436 2.830064 52 1 0 5.359479 -0.450323 2.453329 53 1 0 5.158082 1.293805 2.308347 54 6 0 4.493431 -0.842978 -0.080048 55 1 0 4.169504 -0.797593 -1.118209 56 6 0 5.233833 -2.078858 0.286265 57 1 0 4.691350 -2.974761 -0.019170 58 1 0 5.455695 -2.151839 1.348649 59 17 0 6.822919 -2.170121 -0.578627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3633237 0.0826784 0.0729191 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1947.9122856954 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000007 0.000012 0.000038 Rot= 1.000000 -0.000006 -0.000013 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729822 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13898637D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75577670D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018358 0.000030086 -0.000000921 2 6 -0.000012286 -0.000241684 0.000020158 3 6 -0.000231017 0.000406161 -0.000109942 4 6 -0.000053067 0.000023919 0.000137719 5 6 0.000151818 -0.000122179 0.000376942 6 6 -0.000188728 -0.000176454 0.000292661 7 1 -0.000003255 0.000007990 -0.000025514 8 1 -0.000044687 0.000073849 -0.000151476 9 1 0.000083885 -0.000120672 -0.000028360 10 1 -0.000004947 -0.000036350 -0.000045446 11 1 -0.000129575 0.000239241 -0.000339842 12 1 -0.000070910 0.000008347 -0.000020389 13 6 -0.000181960 -0.000078892 0.000071255 14 1 0.000019167 -0.000013727 0.000058053 15 1 0.000187321 0.000028723 -0.000096959 16 1 -0.000023788 0.000021016 0.000010851 17 6 0.000062212 -0.000033556 -0.000040392 18 1 0.000006804 0.000013098 0.000003321 19 1 -0.000026283 -0.000013028 -0.000003610 20 1 -0.000028293 0.000053531 0.000005326 21 6 -0.000305276 0.000311185 0.000395969 22 1 0.000614809 -0.000046975 -0.000451667 23 1 -0.000031882 0.000069205 0.000022741 24 1 -0.000127657 -0.000449512 0.000160625 25 6 0.000067385 0.000096703 -0.000042556 26 1 0.000015822 -0.000042939 -0.000005351 27 1 0.000009362 -0.000018911 -0.000025216 28 6 -0.000057393 -0.000107259 0.000027320 29 1 -0.000039010 0.000047127 -0.000019563 30 1 0.000020653 -0.000015918 0.000044554 31 6 0.000321039 0.000086203 0.000211079 32 1 -0.000004461 -0.000032202 0.000019014 33 6 -0.000229805 -0.000128091 -0.000121223 34 6 -0.000310107 0.000422440 -0.000280929 35 1 0.000496812 -0.000050705 -0.000233547 36 1 -0.000301260 -0.000329128 -0.000116740 37 1 0.000046537 0.000068476 0.000566604 38 6 -0.000070851 0.000044654 0.000054449 39 1 0.000015693 0.000001465 0.000001396 40 7 -0.000253526 -0.000515165 -0.002330566 41 1 0.000617649 -0.000180841 0.000361335 42 1 -0.000074914 -0.000626916 0.000432357 43 1 -0.000260585 0.001283617 0.001573086 44 1 0.000267594 0.000091651 -0.000261997 45 1 -0.000033776 0.000011903 -0.000083035 46 6 0.000088762 -0.000038677 -0.000080272 47 1 0.000007261 0.000008678 0.000066690 48 1 0.000026731 -0.000002192 0.000000450 49 6 -0.000011125 -0.000055596 -0.000047349 50 6 0.000032071 0.000081317 0.000009734 51 1 -0.000018296 0.000011746 -0.000006741 52 1 -0.000000564 -0.000006533 -0.000018565 53 1 0.000000609 -0.000053208 0.000018552 54 6 -0.000018644 0.000065686 0.000069479 55 1 -0.000020158 0.000001495 -0.000074557 56 6 0.000032017 -0.000029426 0.000001493 57 1 -0.000012321 -0.000022223 0.000001023 58 1 0.000002256 -0.000007175 0.000026909 59 17 -0.000032218 -0.000013379 0.000021580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330566 RMS 0.000290844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt352 Step number 1 out of a maximum of 20 Point Number: 352 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14748 NET REACTION COORDINATE UP TO THIS POINT = 49.19858 # OF POINTS ALONG THE PATH = 352 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073509 0.059646 0.134595 2 6 0 -2.597271 0.233487 -0.644351 3 6 0 -2.089473 -1.118207 -0.605597 4 6 0 -2.741717 -2.113926 -1.455450 5 6 0 -4.148932 -2.327552 -0.776930 6 6 0 -4.866999 -1.002546 -0.630739 7 1 0 -2.926355 0.468720 -1.662246 8 1 0 -2.916312 -1.733239 -2.464757 9 1 0 -2.199120 -3.059955 -1.494448 10 1 0 -4.698840 -3.019132 -1.419810 11 1 0 -4.015568 -2.827035 0.186643 12 1 0 -5.124867 -0.613467 -1.623267 13 6 0 -4.783733 1.408443 0.015932 14 1 0 -4.823532 1.765182 -1.016399 15 1 0 -5.811299 1.265659 0.363933 16 1 0 -4.330344 2.178899 0.640803 17 6 0 -3.904303 -0.297901 1.609226 18 1 0 -3.294080 0.438221 2.137512 19 1 0 -4.894099 -0.298944 2.073360 20 1 0 -3.468111 -1.285463 1.776918 21 6 0 -1.083099 -1.575772 0.361487 22 1 0 -0.138253 -1.643893 -0.203589 23 1 0 -0.915982 -0.895881 1.194432 24 1 0 -1.286758 -2.593150 0.707216 25 6 0 -1.721559 1.356622 -0.095291 26 1 0 -2.322892 2.266393 -0.055066 27 1 0 -1.403695 1.157493 0.931803 28 6 0 -0.486555 1.620629 -0.974860 29 1 0 0.164621 0.740901 -0.979256 30 1 0 -0.816685 1.764890 -2.011710 31 6 0 1.378664 2.792273 0.234626 32 1 0 1.855349 3.740395 0.481949 33 6 0 0.280749 2.845583 -0.534637 34 6 0 -0.266216 4.158454 -1.024762 35 1 0 -1.312515 4.303242 -0.731831 36 1 0 0.303973 5.002055 -0.632806 37 1 0 -0.235733 4.210293 -2.118983 38 6 0 2.074231 1.583825 0.782436 39 1 0 1.486785 0.672316 0.628492 40 7 0 -7.824135 -0.879578 1.211177 41 1 0 -8.514190 -0.791674 0.472209 42 1 0 -7.992075 -1.777665 1.653069 43 1 0 -8.057943 -0.174700 1.903278 44 1 0 -5.814293 -1.141513 -0.089636 45 1 0 2.178992 1.703096 1.867561 46 6 0 3.469459 1.387870 0.156427 47 1 0 3.358050 1.279885 -0.926752 48 1 0 4.054543 2.302201 0.320358 49 6 0 4.230045 0.209875 0.713105 50 6 0 4.662652 0.330316 2.146944 51 1 0 3.806666 0.297016 2.829940 52 1 0 5.358310 -0.450396 2.453144 53 1 0 5.156812 1.293729 2.309433 54 6 0 4.492025 -0.842440 -0.080081 55 1 0 4.168524 -0.796771 -1.118500 56 6 0 5.231238 -2.079072 0.286586 57 1 0 4.688404 -2.974437 -0.019893 58 1 0 5.451711 -2.152712 1.349278 59 17 0 6.821175 -2.171261 -0.576425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3630805 0.0827216 0.0729504 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.0042972971 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000101 0.000003 -0.000072 Rot= 1.000000 -0.000079 -0.000003 -0.000019 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96731618 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13984210D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75599771D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006397 0.000021937 0.000012184 2 6 -0.000020055 0.000015979 0.000006711 3 6 0.000022379 -0.000005390 -0.000017999 4 6 -0.000026179 0.000004332 -0.000015062 5 6 -0.000006856 0.000037103 -0.000061364 6 6 -0.000002904 -0.000009200 -0.000040079 7 1 -0.000005335 -0.000000907 0.000001521 8 1 -0.000004604 -0.000002822 0.000009691 9 1 0.000006783 0.000018027 0.000005780 10 1 0.000008621 0.000009612 0.000010397 11 1 0.000015186 -0.000015931 0.000041552 12 1 0.000008345 -0.000006911 0.000022333 13 6 0.000019400 0.000001999 0.000030867 14 1 0.000007026 -0.000000837 -0.000001188 15 1 0.000006011 -0.000019096 -0.000007577 16 1 -0.000020305 -0.000007204 -0.000007914 17 6 0.000012703 -0.000012677 0.000023899 18 1 -0.000013362 -0.000012297 -0.000015523 19 1 0.000024426 -0.000001752 -0.000025099 20 1 -0.000010633 0.000032112 0.000007066 21 6 0.000072925 -0.000030900 -0.000058902 22 1 -0.000058240 -0.000013105 0.000031692 23 1 -0.000004363 0.000011943 0.000007738 24 1 0.000000567 0.000026595 0.000002863 25 6 -0.000009395 0.000014920 -0.000021106 26 1 0.000003290 -0.000020530 -0.000004735 27 1 0.000007086 -0.000002909 0.000012572 28 6 -0.000001432 -0.000001252 -0.000034979 29 1 -0.000004589 0.000022279 -0.000000565 30 1 0.000013457 -0.000011764 0.000030296 31 6 0.000008394 0.000012830 0.000012395 32 1 0.000005089 0.000011645 0.000006911 33 6 -0.000028126 -0.000011298 -0.000011026 34 6 0.000059352 -0.000059787 0.000049651 35 1 -0.000094353 -0.000007929 0.000023541 36 1 0.000033496 0.000050741 0.000043515 37 1 0.000014420 -0.000002909 -0.000117145 38 6 -0.000029713 -0.000017484 0.000002409 39 1 0.000010613 0.000018395 0.000006927 40 7 0.000008115 0.000125449 0.000245424 41 1 -0.000066278 -0.000005006 -0.000022660 42 1 -0.000000813 0.000035910 -0.000029322 43 1 0.000083413 -0.000192142 -0.000166720 44 1 -0.000015266 0.000000893 -0.000003107 45 1 0.000000210 0.000013281 -0.000011585 46 6 0.000008620 0.000017561 -0.000003708 47 1 -0.000001321 -0.000007724 0.000011306 48 1 0.000022372 -0.000001418 0.000005687 49 6 -0.000014966 -0.000019289 -0.000006755 50 6 -0.000015345 -0.000023914 -0.000007931 51 1 0.000014828 0.000011688 -0.000014091 52 1 -0.000014139 0.000004197 -0.000001921 53 1 0.000017162 -0.000001061 -0.000000149 54 6 -0.000002348 0.000019535 0.000009559 55 1 0.000003243 0.000003410 0.000010754 56 6 -0.000022291 -0.000002421 0.000018231 57 1 -0.000010273 -0.000006195 0.000011270 58 1 -0.000004112 0.000001317 -0.000014666 59 17 -0.000003543 -0.000009630 0.000008138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245424 RMS 0.000037033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt353 Step number 1 out of a maximum of 20 Point Number: 353 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13167 NET REACTION COORDINATE UP TO THIS POINT = 49.33025 # OF POINTS ALONG THE PATH = 353 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.072525 0.059725 0.135279 2 6 0 -2.596836 0.234003 -0.644978 3 6 0 -2.088819 -1.117840 -0.607518 4 6 0 -2.742235 -2.113095 -1.456903 5 6 0 -4.148816 -2.326926 -0.777180 6 6 0 -4.866750 -1.002039 -0.630107 7 1 0 -2.927223 0.469973 -1.662360 8 1 0 -2.917731 -1.731965 -2.465954 9 1 0 -2.199550 -3.059056 -1.496533 10 1 0 -4.699450 -3.018342 -1.419510 11 1 0 -4.014209 -2.826806 0.186434 12 1 0 -5.124643 -0.612569 -1.622147 13 6 0 -4.782576 1.408703 0.017695 14 1 0 -4.821891 1.766878 -1.014165 15 1 0 -5.810538 1.265352 0.364982 16 1 0 -4.329679 2.178109 0.643918 17 6 0 -3.902361 -0.298170 1.609718 18 1 0 -3.293397 0.438680 2.138097 19 1 0 -4.892144 -0.300888 2.073789 20 1 0 -3.464658 -1.284961 1.777219 21 6 0 -1.081454 -1.576149 0.358350 22 1 0 -0.138690 -1.650315 -0.207525 23 1 0 -0.910230 -0.895003 1.189433 24 1 0 -1.288327 -2.591296 0.707368 25 6 0 -1.720135 1.356416 -0.096203 26 1 0 -2.321323 2.266078 -0.052696 27 1 0 -1.399609 1.155516 0.929844 28 6 0 -0.487091 1.622293 -0.978158 29 1 0 0.163891 0.742419 -0.986362 30 1 0 -0.819346 1.769730 -2.013834 31 6 0 1.376452 2.791416 0.236620 32 1 0 1.852178 3.739228 0.487319 33 6 0 0.280428 2.845955 -0.535078 34 6 0 -0.263743 4.159109 -1.027189 35 1 0 -1.321552 4.289304 -0.767354 36 1 0 0.285234 5.004274 -0.607102 37 1 0 -0.197900 4.223234 -2.120366 38 6 0 2.071916 1.581908 0.782274 39 1 0 1.485278 0.670540 0.624593 40 7 0 -7.822061 -0.882312 1.214939 41 1 0 -8.512145 -0.792236 0.475850 42 1 0 -7.991883 -1.780381 1.654185 43 1 0 -8.056079 -0.179239 1.905137 44 1 0 -5.813715 -1.141837 -0.087535 45 1 0 2.175263 1.697979 1.867925 46 6 0 3.468188 1.388526 0.157642 47 1 0 3.358319 1.282179 -0.925821 48 1 0 4.052238 2.303055 0.324019 49 6 0 4.229026 0.210267 0.713353 50 6 0 4.662351 0.330012 2.146952 51 1 0 3.807204 0.294913 2.830742 52 1 0 5.359567 -0.449706 2.451983 53 1 0 5.155245 1.294094 2.309681 54 6 0 4.490828 -0.841778 -0.080211 55 1 0 4.167279 -0.795718 -1.118542 56 6 0 5.229383 -2.078739 0.286505 57 1 0 4.686454 -2.973813 -0.020637 58 1 0 5.448867 -2.152746 1.349347 59 17 0 6.820163 -2.171365 -0.574995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3629677 0.0827518 0.0729777 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.1098897637 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000068 -0.000018 -0.000059 Rot= 1.000000 -0.000057 0.000002 -0.000014 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96730386 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14162492D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75562567D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009404 0.000029357 -0.000018559 2 6 0.000040960 -0.000117224 -0.000018887 3 6 -0.000048212 0.000162346 0.000010999 4 6 -0.000000189 -0.000040305 -0.000054573 5 6 0.000091493 -0.000077484 0.000144247 6 6 -0.000090122 -0.000112145 0.000405534 7 1 0.000030158 -0.000032573 0.000037937 8 1 0.000007997 -0.000032299 0.000037868 9 1 -0.000020973 0.000002835 -0.000032871 10 1 0.000011237 -0.000026755 -0.000020665 11 1 -0.000045105 0.000104855 -0.000158468 12 1 -0.000127113 0.000047545 -0.000110099 13 6 -0.000185304 -0.000098589 0.000034340 14 1 0.000008015 -0.000015186 0.000004560 15 1 0.000134181 0.000018267 -0.000045501 16 1 0.000031797 0.000087284 0.000036471 17 6 -0.000058635 -0.000022106 -0.000061497 18 1 0.000059373 0.000061657 0.000023191 19 1 -0.000000001 -0.000000401 0.000005758 20 1 0.000017035 -0.000044401 -0.000005232 21 6 -0.000330987 0.000278201 0.000188705 22 1 0.000416699 -0.000002553 -0.000303026 23 1 -0.000027302 0.000014693 -0.000022651 24 1 -0.000094430 -0.000291523 0.000086021 25 6 0.000042697 -0.000022969 0.000044761 26 1 -0.000017263 0.000021297 -0.000003754 27 1 -0.000030015 0.000015957 -0.000068310 28 6 0.000003571 -0.000051525 0.000001266 29 1 -0.000004429 0.000003230 -0.000002042 30 1 0.000000051 -0.000017420 0.000009477 31 6 0.000095973 0.000047443 0.000119123 32 1 -0.000020586 -0.000026543 -0.000016216 33 6 -0.000055905 -0.000001537 -0.000048369 34 6 -0.000197636 0.000373226 -0.000245119 35 1 0.000525805 0.000025597 -0.000090700 36 1 -0.000239941 -0.000323625 -0.000263367 37 1 -0.000106884 -0.000008024 0.000585962 38 6 -0.000033856 -0.000003310 0.000029179 39 1 0.000008383 0.000002384 0.000016352 40 7 0.000123589 -0.000602745 -0.001881689 41 1 0.000204633 -0.000106085 -0.000018437 42 1 -0.000048053 -0.000578873 0.000399859 43 1 -0.000254573 0.001252758 0.001522360 44 1 0.000233428 0.000113390 -0.000241912 45 1 -0.000017357 0.000013562 -0.000039803 46 6 0.000008039 -0.000010216 0.000008434 47 1 -0.000014066 0.000006455 -0.000012191 48 1 0.000012488 0.000005558 -0.000006179 49 6 -0.000003500 -0.000033748 0.000000259 50 6 0.000060243 0.000071124 0.000015005 51 1 -0.000053104 0.000015004 0.000014186 52 1 -0.000000373 -0.000025308 -0.000001670 53 1 0.000001370 -0.000032857 0.000012930 54 6 -0.000023191 0.000024005 0.000010491 55 1 -0.000001643 -0.000004989 -0.000027856 56 6 -0.000000414 -0.000013842 0.000007461 57 1 -0.000006452 -0.000008279 0.000001248 58 1 0.000000144 -0.000007125 0.000001707 59 17 -0.000021147 -0.000005467 0.000003952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881689 RMS 0.000246568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt354 Step number 1 out of a maximum of 20 Point Number: 354 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14964 NET REACTION COORDINATE UP TO THIS POINT = 49.47989 # OF POINTS ALONG THE PATH = 354 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070914 0.059047 0.135564 2 6 0 -2.596443 0.234078 -0.646159 3 6 0 -2.088010 -1.117358 -0.610335 4 6 0 -2.741709 -2.112103 -1.460369 5 6 0 -4.147379 -2.326909 -0.779454 6 6 0 -4.865686 -1.002415 -0.629759 7 1 0 -2.927727 0.470752 -1.663022 8 1 0 -2.918210 -1.730154 -2.468778 9 1 0 -2.198956 -3.057873 -1.501697 10 1 0 -4.698416 -3.017697 -1.422203 11 1 0 -4.011818 -2.827682 0.183146 12 1 0 -5.126111 -0.611784 -1.621210 13 6 0 -4.781696 1.407784 0.020373 14 1 0 -4.822006 1.767321 -1.010990 15 1 0 -5.808977 1.263555 0.368331 16 1 0 -4.328579 2.176837 0.647260 17 6 0 -3.898694 -0.300513 1.609316 18 1 0 -3.287233 0.434686 2.137411 19 1 0 -4.887591 -0.301953 2.075273 20 1 0 -3.462385 -1.288426 1.774696 21 6 0 -1.079733 -1.575994 0.354154 22 1 0 -0.136303 -1.644983 -0.213474 23 1 0 -0.909905 -0.896711 1.187039 24 1 0 -1.283491 -2.593472 0.699891 25 6 0 -1.719671 1.356450 -0.097276 26 1 0 -2.321181 2.266000 -0.053582 27 1 0 -1.399101 1.155309 0.928599 28 6 0 -0.486851 1.622705 -0.979270 29 1 0 0.164651 0.743247 -0.987270 30 1 0 -0.819248 1.769514 -2.014971 31 6 0 1.376357 2.792954 0.235141 32 1 0 1.852489 3.740746 0.484881 33 6 0 0.280405 2.847026 -0.537020 34 6 0 -0.264377 4.160166 -1.028843 35 1 0 -1.315833 4.298638 -0.752212 36 1 0 0.295740 5.004129 -0.623550 37 1 0 -0.216498 4.217744 -2.122119 38 6 0 2.070893 1.583628 0.782434 39 1 0 1.484014 0.672342 0.625194 40 7 0 -7.818128 -0.882878 1.220837 41 1 0 -8.509498 -0.788241 0.483670 42 1 0 -7.986214 -1.784471 1.656372 43 1 0 -8.049550 -0.182704 1.919858 44 1 0 -5.811722 -1.142446 -0.087178 45 1 0 2.173270 1.700860 1.868042 46 6 0 3.467572 1.389176 0.158947 47 1 0 3.358226 1.283198 -0.924648 48 1 0 4.052203 2.303273 0.325866 49 6 0 4.227193 0.210152 0.714830 50 6 0 4.659379 0.329182 2.148888 51 1 0 3.802867 0.298206 2.831385 52 1 0 5.352743 -0.453463 2.455398 53 1 0 5.156116 1.291222 2.311765 54 6 0 4.488854 -0.841655 -0.079131 55 1 0 4.166045 -0.794722 -1.117714 56 6 0 5.226479 -2.079374 0.287080 57 1 0 4.683240 -2.973891 -0.021296 58 1 0 5.445098 -2.154673 1.350032 59 17 0 6.817785 -2.171902 -0.573461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3626703 0.0828086 0.0730237 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.2476718009 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000111 0.000001 0.000003 Rot= 1.000000 -0.000048 -0.000015 -0.000013 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96731681 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.14083340D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75611779D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007792 -0.000048470 -0.000027815 2 6 0.000013114 0.000102275 -0.000014647 3 6 -0.000048455 -0.000071625 -0.000058975 4 6 0.000039141 0.000048266 0.000033102 5 6 -0.000051005 0.000029659 -0.000039078 6 6 0.000066965 0.000112673 -0.000185534 7 1 0.000004214 -0.000012607 0.000005189 8 1 -0.000010219 0.000027382 -0.000038497 9 1 0.000022301 -0.000023719 0.000006227 10 1 0.000001097 -0.000001623 0.000016949 11 1 -0.000006540 -0.000025672 0.000041099 12 1 0.000079499 -0.000050420 0.000106963 13 6 0.000060255 0.000058475 0.000023674 14 1 0.000005114 -0.000019157 0.000009527 15 1 -0.000057897 -0.000016438 0.000015011 16 1 -0.000012965 -0.000023827 -0.000040652 17 6 0.000017152 -0.000051055 0.000006740 18 1 -0.000009200 0.000002431 -0.000017121 19 1 0.000007155 -0.000011575 0.000003027 20 1 -0.000017944 0.000037638 0.000013367 21 6 0.000163264 -0.000120043 -0.000093229 22 1 -0.000128393 -0.000004732 0.000091133 23 1 -0.000012958 0.000002815 -0.000002699 24 1 0.000017014 0.000081164 -0.000015682 25 6 -0.000026539 0.000032241 -0.000005512 26 1 0.000024105 -0.000024906 -0.000004700 27 1 -0.000001903 0.000015893 -0.000001548 28 6 0.000020656 0.000041815 0.000001609 29 1 0.000005934 0.000003452 0.000007406 30 1 0.000000887 -0.000013656 0.000007223 31 6 -0.000061533 -0.000010892 -0.000054554 32 1 -0.000012304 0.000003019 -0.000009021 33 6 0.000061890 -0.000000172 0.000036233 34 6 0.000084845 -0.000096518 0.000098630 35 1 -0.000143339 0.000016591 0.000052039 36 1 0.000072657 0.000088940 0.000032488 37 1 -0.000012969 -0.000025340 -0.000157490 38 6 -0.000011440 0.000022815 0.000020408 39 1 0.000004481 0.000006422 0.000016293 40 7 -0.000213857 0.000389088 0.000836035 41 1 0.000003272 -0.000012595 0.000165563 42 1 0.000016674 0.000326125 -0.000203076 43 1 0.000217735 -0.000735878 -0.000778319 44 1 -0.000099121 -0.000033143 0.000101971 45 1 -0.000000834 -0.000003275 -0.000032085 46 6 -0.000001017 0.000010165 -0.000006154 47 1 0.000007904 0.000001445 0.000013217 48 1 0.000003009 -0.000011899 -0.000006717 49 6 -0.000009725 0.000006330 0.000008678 50 6 -0.000034740 -0.000039252 0.000022285 51 1 0.000037849 0.000013795 -0.000020786 52 1 -0.000023976 0.000011447 -0.000002638 53 1 0.000009399 -0.000006598 -0.000006676 54 6 -0.000024363 0.000013044 0.000010899 55 1 0.000008165 -0.000004044 0.000010312 56 6 -0.000029446 -0.000024269 0.000005560 57 1 0.000012506 0.000015610 -0.000002568 58 1 0.000009398 0.000015869 -0.000010265 59 17 -0.000027176 -0.000013485 0.000017182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836035 RMS 0.000121760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt355 Step number 1 out of a maximum of 20 Point Number: 355 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13065 NET REACTION COORDINATE UP TO THIS POINT = 49.61054 # OF POINTS ALONG THE PATH = 355 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070827 0.058327 0.135517 2 6 0 -2.596663 0.234889 -0.646690 3 6 0 -2.088049 -1.116755 -0.611731 4 6 0 -2.741928 -2.110701 -1.461832 5 6 0 -4.147454 -2.326963 -0.779881 6 6 0 -4.865726 -1.002627 -0.629933 7 1 0 -2.928568 0.471866 -1.663409 8 1 0 -2.920396 -1.726995 -2.469908 9 1 0 -2.198148 -3.056266 -1.505122 10 1 0 -4.698394 -3.017682 -1.422840 11 1 0 -4.011657 -2.828222 0.182443 12 1 0 -5.124354 -0.612318 -1.620708 13 6 0 -4.782012 1.407046 0.021119 14 1 0 -4.825982 1.764708 -1.010644 15 1 0 -5.808489 1.263019 0.372734 16 1 0 -4.326898 2.176738 0.645020 17 6 0 -3.897886 -0.301822 1.609151 18 1 0 -3.286372 0.433209 2.137150 19 1 0 -4.886458 -0.303778 2.075924 20 1 0 -3.461506 -1.289498 1.774280 21 6 0 -1.078307 -1.576003 0.351941 22 1 0 -0.134439 -1.638443 -0.214151 23 1 0 -0.912614 -0.898876 1.187580 24 1 0 -1.278242 -2.595093 0.693675 25 6 0 -1.720235 1.357649 -0.097960 26 1 0 -2.321285 2.267288 -0.056948 27 1 0 -1.401335 1.158075 0.928888 28 6 0 -0.485988 1.622262 -0.978105 29 1 0 0.165701 0.742963 -0.982569 30 1 0 -0.816292 1.766191 -2.014819 31 6 0 1.377628 2.793908 0.233135 32 1 0 1.854887 3.741958 0.479830 33 6 0 0.281046 2.847174 -0.537846 34 6 0 -0.265496 4.159944 -1.028541 35 1 0 -1.305958 4.314194 -0.716979 36 1 0 0.317847 5.003071 -0.653658 37 1 0 -0.255425 4.202530 -2.124398 38 6 0 2.071391 1.585507 0.783001 39 1 0 1.483648 0.674294 0.628846 40 7 0 -7.816627 -0.883621 1.222985 41 1 0 -8.510934 -0.792566 0.489376 42 1 0 -7.984588 -1.781199 1.662060 43 1 0 -8.045405 -0.181838 1.913317 44 1 0 -5.811687 -1.143952 -0.085447 45 1 0 2.174465 1.705589 1.868069 46 6 0 3.467687 1.388942 0.159252 47 1 0 3.358266 1.282337 -0.924075 48 1 0 4.053218 2.302480 0.325299 49 6 0 4.226326 0.209621 0.715405 50 6 0 4.657816 0.328367 2.149527 51 1 0 3.800980 0.302123 2.831543 52 1 0 5.347639 -0.456464 2.457969 53 1 0 5.158190 1.288693 2.311267 54 6 0 4.488075 -0.841999 -0.078688 55 1 0 4.165618 -0.794852 -1.117350 56 6 0 5.225789 -2.079739 0.287306 57 1 0 4.682994 -2.974184 -0.021717 58 1 0 5.444152 -2.155010 1.350324 59 17 0 6.817394 -2.172002 -0.572695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3626135 0.0828205 0.0730336 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.3238892509 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000012 0.000011 0.000004 Rot= 1.000000 0.000006 -0.000011 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729154 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13926046D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75661052D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000065 0.000126121 0.000111322 2 6 0.000015776 -0.000094198 -0.000029859 3 6 0.000258052 0.000041080 0.000165471 4 6 -0.000069608 -0.000150935 -0.000391274 5 6 0.000132070 -0.000051126 -0.000109332 6 6 -0.000102912 -0.000360227 0.000822679 7 1 0.000041182 -0.000033213 0.000075596 8 1 0.000083187 -0.000182413 0.000311817 9 1 -0.000166438 0.000191905 0.000007922 10 1 0.000026240 0.000016392 0.000010149 11 1 0.000053060 -0.000000044 0.000024832 12 1 -0.000344087 0.000204006 -0.000446324 13 6 -0.000284381 -0.000264893 0.000005677 14 1 0.000022659 0.000034348 -0.000043466 15 1 0.000182944 0.000032829 -0.000065361 16 1 0.000075203 0.000162960 0.000130598 17 6 -0.000098577 0.000033947 -0.000025161 18 1 0.000032211 0.000065947 0.000027575 19 1 0.000025498 0.000020422 -0.000047685 20 1 0.000066964 -0.000100265 -0.000012698 21 6 -0.000453986 0.000352198 -0.000024261 22 1 0.000256925 -0.000000846 -0.000179139 23 1 0.000030712 -0.000021976 -0.000035357 24 1 -0.000084631 -0.000148314 0.000066818 25 6 0.000013443 -0.000134120 0.000102434 26 1 -0.000106941 0.000102435 0.000017924 27 1 -0.000034969 -0.000003374 -0.000064658 28 6 0.000025297 -0.000125010 0.000031878 29 1 0.000004489 -0.000003507 -0.000011099 30 1 -0.000014520 0.000014991 -0.000009518 31 6 0.000123365 0.000083948 -0.000011553 32 1 -0.000010726 -0.000022679 0.000017849 33 6 -0.000053225 0.000107421 -0.000102050 34 6 -0.000262627 0.000225548 -0.000233497 35 1 0.000381668 -0.000044428 -0.000160350 36 1 -0.000220542 -0.000250344 -0.000077299 37 1 0.000072993 0.000068872 0.000475540 38 6 0.000076259 0.000007596 -0.000053338 39 1 0.000016771 -0.000014803 -0.000017406 40 7 0.000968248 -0.001265448 -0.002756964 41 1 -0.000299497 -0.000038554 -0.000783880 42 1 -0.000089134 -0.001201077 0.000756189 43 1 -0.000551782 0.002464912 0.002816614 44 1 0.000330355 0.000192527 -0.000414478 45 1 0.000009617 0.000006667 0.000070388 46 6 -0.000067055 -0.000008054 0.000061654 47 1 -0.000043907 -0.000002711 -0.000109695 48 1 0.000046250 0.000055923 0.000019182 49 6 -0.000027170 -0.000054178 0.000039371 50 6 0.000027708 0.000073714 0.000026708 51 1 -0.000071086 -0.000004373 0.000010556 52 1 0.000038924 -0.000048542 -0.000015266 53 1 0.000046120 0.000011505 0.000021337 54 6 0.000025788 -0.000059411 -0.000032713 55 1 0.000008025 0.000010373 -0.000004236 56 6 -0.000009937 0.000026597 0.000034947 57 1 -0.000034501 -0.000032996 0.000021532 58 1 -0.000001780 -0.000025922 -0.000026228 59 17 -0.000014050 0.000012801 0.000009587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816614 RMS 0.000417711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt356 Step number 1 out of a maximum of 20 Point Number: 356 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14672 NET REACTION COORDINATE UP TO THIS POINT = 49.75727 # OF POINTS ALONG THE PATH = 356 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070928 0.058529 0.135378 2 6 0 -2.596810 0.234285 -0.646800 3 6 0 -2.087712 -1.117403 -0.612067 4 6 0 -2.741013 -2.111800 -1.463039 5 6 0 -4.146098 -2.327215 -0.781224 6 6 0 -4.865276 -1.003260 -0.629789 7 1 0 -2.927923 0.471225 -1.663470 8 1 0 -2.917248 -1.730090 -2.470756 9 1 0 -2.198866 -3.057282 -1.504399 10 1 0 -4.697291 -3.017973 -1.423668 11 1 0 -4.008432 -2.829037 0.181150 12 1 0 -5.128687 -0.611873 -1.621362 13 6 0 -4.782550 1.406689 0.020867 14 1 0 -4.827197 1.764284 -1.011147 15 1 0 -5.808202 1.262675 0.373430 16 1 0 -4.327001 2.177334 0.644571 17 6 0 -3.897726 -0.301836 1.608753 18 1 0 -3.284279 0.432157 2.136422 19 1 0 -4.886015 -0.301938 2.075856 20 1 0 -3.462565 -1.290726 1.772767 21 6 0 -1.080167 -1.575022 0.352351 22 1 0 -0.134524 -1.632629 -0.212151 23 1 0 -0.917011 -0.899248 1.189408 24 1 0 -1.277106 -2.595643 0.691462 25 6 0 -1.721463 1.357220 -0.097160 26 1 0 -2.323528 2.266900 -0.058148 27 1 0 -1.404714 1.158595 0.930293 28 6 0 -0.485789 1.621279 -0.975923 29 1 0 0.166504 0.742326 -0.977860 30 1 0 -0.815028 1.762876 -2.013372 31 6 0 1.379177 2.795228 0.230884 32 1 0 1.857266 3.743507 0.474922 33 6 0 0.281193 2.847559 -0.538316 34 6 0 -0.267575 4.159985 -1.026863 35 1 0 -1.297216 4.327437 -0.684184 36 1 0 0.335373 5.001332 -0.677287 37 1 0 -0.289580 4.192220 -2.123465 38 6 0 2.072869 1.587694 0.783309 39 1 0 1.484283 0.676386 0.632729 40 7 0 -7.816151 -0.882255 1.222264 41 1 0 -8.513028 -0.787537 0.488315 42 1 0 -7.980588 -1.784850 1.659901 43 1 0 -8.043558 -0.180769 1.926638 44 1 0 -5.811027 -1.143729 -0.087902 45 1 0 2.177309 1.711314 1.868210 46 6 0 3.467947 1.388566 0.158506 47 1 0 3.356677 1.280186 -0.924888 48 1 0 4.054957 2.301870 0.322203 49 6 0 4.226197 0.209154 0.715800 50 6 0 4.657161 0.328240 2.150214 51 1 0 3.799123 0.304827 2.831126 52 1 0 5.344263 -0.458688 2.459703 53 1 0 5.160352 1.287235 2.311672 54 6 0 4.488298 -0.842641 -0.078118 55 1 0 4.166417 -0.795212 -1.116865 56 6 0 5.225832 -2.080333 0.287770 57 1 0 4.682707 -2.974893 -0.020850 58 1 0 5.444813 -2.156132 1.350525 59 17 0 6.817152 -2.171893 -0.573077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625558 0.0828237 0.0730338 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.2436002809 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000014 0.000012 0.000093 Rot= 1.000000 0.000003 -0.000011 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96726197 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13801273D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75659543D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040397 -0.000153362 -0.000165276 2 6 -0.000054740 -0.000171280 0.000048003 3 6 -0.000436002 0.000313969 -0.000298985 4 6 0.000042419 0.000266847 0.000509665 5 6 -0.000030442 -0.000027018 0.000322785 6 6 -0.000037510 0.000361190 -0.001015584 7 1 -0.000057495 0.000033276 -0.000087483 8 1 -0.000138172 0.000250028 -0.000464753 9 1 0.000256876 -0.000311136 -0.000002849 10 1 -0.000039499 -0.000048665 -0.000029789 11 1 -0.000154134 0.000161139 -0.000235212 12 1 0.000454857 -0.000298163 0.000646213 13 6 0.000181322 0.000261565 0.000057673 14 1 0.000022686 -0.000032160 0.000106045 15 1 -0.000123037 -0.000023290 -0.000004931 16 1 -0.000122875 -0.000179060 -0.000139337 17 6 0.000163235 -0.000120279 0.000033787 18 1 -0.000075854 -0.000043407 -0.000014499 19 1 -0.000004805 -0.000029143 0.000020619 20 1 -0.000090873 0.000175266 0.000036091 21 6 0.000343952 -0.000157871 0.000235490 22 1 0.000085270 -0.000074358 -0.000085617 23 1 -0.000041075 0.000074445 0.000050016 24 1 -0.000017205 -0.000096741 0.000065813 25 6 -0.000026051 0.000271023 -0.000154126 26 1 0.000138849 -0.000162690 -0.000004553 27 1 0.000052483 -0.000016082 0.000059758 28 6 -0.000008103 -0.000022758 0.000095885 29 1 -0.000042326 0.000051198 -0.000007550 30 1 0.000008377 -0.000003459 0.000038105 31 6 0.000110916 -0.000012674 -0.000016393 32 1 0.000009145 -0.000005214 0.000012754 33 6 -0.000019771 -0.000198336 -0.000017747 34 6 -0.000432442 0.000766390 -0.000184871 35 1 0.000900647 -0.000107618 -0.000522852 36 1 -0.000633863 -0.000639081 -0.000221711 37 1 0.000062122 0.000097426 0.000913620 38 6 -0.000036087 0.000159069 0.000143944 39 1 0.000018137 0.000011521 -0.000003647 40 7 -0.001451918 0.001691915 0.002666851 41 1 0.000741231 -0.000093093 0.001260006 42 1 0.000034014 0.001184116 -0.000766773 43 1 0.000700414 -0.002819036 -0.003125391 44 1 -0.000315528 -0.000160522 0.000415521 45 1 -0.000029427 -0.000039205 -0.000149454 46 6 0.000139680 -0.000044380 -0.000133070 47 1 0.000052301 0.000012471 0.000158586 48 1 -0.000039893 -0.000060787 -0.000010765 49 6 -0.000002529 -0.000005180 -0.000062452 50 6 -0.000109901 -0.000006502 -0.000026072 51 1 0.000077589 0.000019822 -0.000012948 52 1 0.000001024 0.000014668 -0.000007584 53 1 -0.000005871 -0.000030179 0.000001971 54 6 -0.000056146 0.000101169 0.000093316 55 1 -0.000020091 -0.000012638 -0.000049357 56 6 0.000019491 -0.000104480 -0.000037233 57 1 0.000041759 0.000037915 -0.000012820 58 1 0.000006986 0.000030144 0.000048711 59 17 -0.000052513 -0.000036724 0.000030456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125391 RMS 0.000490994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt357 Step number 1 out of a maximum of 20 Point Number: 357 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13022 NET REACTION COORDINATE UP TO THIS POINT = 49.88749 # OF POINTS ALONG THE PATH = 357 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070654 0.057817 0.134553 2 6 0 -2.597241 0.234622 -0.647451 3 6 0 -2.088328 -1.116260 -0.612472 4 6 0 -2.740968 -2.110224 -1.463382 5 6 0 -4.146564 -2.327259 -0.781719 6 6 0 -4.865652 -1.003134 -0.630886 7 1 0 -2.928566 0.471452 -1.664300 8 1 0 -2.919317 -1.726943 -2.471815 9 1 0 -2.196888 -3.055871 -1.506476 10 1 0 -4.696999 -3.017865 -1.425349 11 1 0 -4.010900 -2.829010 0.179755 12 1 0 -5.124428 -0.613153 -1.621129 13 6 0 -4.782555 1.406333 0.020908 14 1 0 -4.827096 1.763486 -1.010955 15 1 0 -5.808333 1.261840 0.373342 16 1 0 -4.327124 2.176838 0.643822 17 6 0 -3.897247 -0.302976 1.608035 18 1 0 -3.283610 0.430562 2.136114 19 1 0 -4.885371 -0.303060 2.075762 20 1 0 -3.462972 -1.291804 1.772241 21 6 0 -1.078359 -1.575036 0.351386 22 1 0 -0.131861 -1.625147 -0.214298 23 1 0 -0.919972 -0.901281 1.191503 24 1 0 -1.271155 -2.598559 0.686192 25 6 0 -1.722167 1.358310 -0.097974 26 1 0 -2.323801 2.267675 -0.060993 27 1 0 -1.407302 1.160805 0.930386 28 6 0 -0.485218 1.620481 -0.974300 29 1 0 0.166965 0.741730 -0.972668 30 1 0 -0.812307 1.759206 -2.012717 31 6 0 1.380547 2.796216 0.229277 32 1 0 1.859738 3.744765 0.470227 33 6 0 0.281316 2.847483 -0.538602 34 6 0 -0.269621 4.160169 -1.025728 35 1 0 -1.287248 4.341977 -0.655341 36 1 0 0.351522 4.998329 -0.700977 37 1 0 -0.323407 4.182769 -2.121431 38 6 0 2.074080 1.589606 0.783567 39 1 0 1.484877 0.678234 0.635844 40 7 0 -7.815314 -0.883346 1.224883 41 1 0 -8.510724 -0.794001 0.493605 42 1 0 -7.980132 -1.781238 1.665486 43 1 0 -8.041814 -0.181679 1.914874 44 1 0 -5.811333 -1.144393 -0.085797 45 1 0 2.179602 1.715462 1.867650 46 6 0 3.468798 1.388286 0.158031 47 1 0 3.357054 1.279313 -0.924774 48 1 0 4.056672 2.301052 0.320230 49 6 0 4.225888 0.208795 0.715787 50 6 0 4.656089 0.327977 2.150269 51 1 0 3.797894 0.309190 2.830834 52 1 0 5.340158 -0.460695 2.461716 53 1 0 5.162457 1.285268 2.310628 54 6 0 4.487624 -0.843028 -0.077933 55 1 0 4.165974 -0.795890 -1.116889 56 6 0 5.225328 -2.080809 0.288098 57 1 0 4.682593 -2.975266 -0.020851 58 1 0 5.443846 -2.156120 1.351065 59 17 0 6.816769 -2.172341 -0.572243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3625212 0.0828311 0.0730376 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.3489051142 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.15D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= 0.000040 0.000013 -0.000033 Rot= 1.000000 -0.000001 -0.000005 -0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96722987 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13708570D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75737226D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102587 0.000139829 0.000206261 2 6 -0.000039568 0.000353332 0.000035946 3 6 0.000531097 -0.000434263 0.000208972 4 6 -0.000063228 -0.000281068 -0.000510560 5 6 -0.000054492 0.000112628 -0.000346908 6 6 0.000045785 -0.000568323 0.001096850 7 1 0.000006744 0.000010103 0.000028478 8 1 0.000103444 -0.000160756 0.000436989 9 1 -0.000217490 0.000331127 0.000023858 10 1 0.000027115 0.000060064 0.000031686 11 1 0.000112515 -0.000152874 0.000333466 12 1 -0.000449518 0.000376484 -0.000742811 13 6 0.000006977 -0.000210765 -0.000065380 14 1 -0.000032278 0.000063273 -0.000078281 15 1 -0.000011080 0.000023987 -0.000017728 16 1 0.000034160 0.000047808 0.000130178 17 6 -0.000057601 0.000050113 0.000054875 18 1 -0.000065109 -0.000027558 -0.000055926 19 1 0.000028869 0.000019254 -0.000062953 20 1 0.000065764 -0.000057590 0.000006272 21 6 -0.000010467 0.000004215 -0.000314530 22 1 -0.000419970 -0.000011349 0.000335608 23 1 0.000097717 -0.000122312 -0.000139378 24 1 0.000031189 0.000392908 -0.000091611 25 6 -0.000131457 -0.000164864 0.000105948 26 1 -0.000082784 0.000144157 -0.000023624 27 1 0.000030079 -0.000032030 0.000025763 28 6 0.000059870 -0.000031133 0.000006639 29 1 0.000049688 -0.000036027 -0.000021261 30 1 0.000019692 0.000043806 -0.000026223 31 6 -0.000049033 0.000058217 -0.000259368 32 1 -0.000024546 -0.000019278 0.000041499 33 6 0.000010017 0.000036933 -0.000064904 34 6 -0.000276389 0.000696424 -0.000035597 35 1 0.000890907 -0.000231961 -0.000496593 36 1 -0.000761830 -0.000590020 -0.000248020 37 1 0.000268491 0.000079253 0.000941885 38 6 0.000077952 0.000065034 -0.000141586 39 1 0.000021307 0.000013403 -0.000029930 40 7 0.001766521 -0.002218046 -0.002387921 41 1 -0.000941871 0.000044818 -0.001409318 42 1 -0.000052027 -0.000826722 0.000560267 43 1 -0.000744261 0.002958321 0.003273683 44 1 0.000357432 0.000118177 -0.000469175 45 1 -0.000009054 0.000013534 0.000128375 46 6 -0.000090014 0.000068590 0.000066061 47 1 -0.000017828 -0.000048702 -0.000140398 48 1 0.000036397 0.000051078 0.000064105 49 6 -0.000042840 -0.000013573 0.000039584 50 6 -0.000022401 0.000009426 -0.000019648 51 1 -0.000044022 -0.000031829 0.000008396 52 1 0.000028397 -0.000042993 -0.000018300 53 1 0.000084137 0.000093876 0.000016975 54 6 0.000076449 -0.000167484 -0.000066612 55 1 0.000003505 0.000021291 0.000030962 56 6 -0.000019260 0.000072779 0.000040796 57 1 -0.000033857 -0.000059014 -0.000001606 58 1 0.000009161 -0.000020934 -0.000016290 59 17 -0.000014514 -0.000012772 0.000022062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273683 RMS 0.000514394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt358 Step number 1 out of a maximum of 20 Point Number: 358 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12785 NET REACTION COORDINATE UP TO THIS POINT = 50.01534 # OF POINTS ALONG THE PATH = 358 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070891 0.057907 0.134927 2 6 0 -2.597170 0.234963 -0.647263 3 6 0 -2.087927 -1.116292 -0.612771 4 6 0 -2.740899 -2.110589 -1.463496 5 6 0 -4.146215 -2.327337 -0.781535 6 6 0 -4.865440 -1.003354 -0.630462 7 1 0 -2.928626 0.472068 -1.663904 8 1 0 -2.918735 -1.727927 -2.471660 9 1 0 -2.197527 -3.056166 -1.505924 10 1 0 -4.697050 -3.018125 -1.424479 11 1 0 -4.009634 -2.828927 0.180349 12 1 0 -5.126206 -0.612791 -1.621167 13 6 0 -4.782986 1.406157 0.021131 14 1 0 -4.827904 1.763404 -1.010767 15 1 0 -5.808584 1.261878 0.373994 16 1 0 -4.327320 2.176813 0.644030 17 6 0 -3.897496 -0.302863 1.608325 18 1 0 -3.286180 0.432442 2.136616 19 1 0 -4.885975 -0.305637 2.075320 20 1 0 -3.460375 -1.290583 1.772624 21 6 0 -1.078584 -1.574680 0.351020 22 1 0 -0.133300 -1.631763 -0.214852 23 1 0 -0.915647 -0.898962 1.188372 24 1 0 -1.275155 -2.595741 0.690057 25 6 0 -1.721909 1.358196 -0.097397 26 1 0 -2.323441 2.267697 -0.058412 27 1 0 -1.405552 1.159491 0.930139 28 6 0 -0.485936 1.621434 -0.975100 29 1 0 0.165955 0.742470 -0.976838 30 1 0 -0.814887 1.762773 -2.012690 31 6 0 1.380459 2.795922 0.229281 32 1 0 1.858744 3.744268 0.472752 33 6 0 0.281056 2.847968 -0.538164 34 6 0 -0.269074 4.160704 -1.025528 35 1 0 -1.299181 4.326242 -0.687720 36 1 0 0.330530 5.001387 -0.671903 37 1 0 -0.286975 4.196190 -2.120822 38 6 0 2.074164 1.588711 0.782129 39 1 0 1.485428 0.677364 0.631585 40 7 0 -7.814976 -0.883717 1.224876 41 1 0 -8.509970 -0.791392 0.491748 42 1 0 -7.980754 -1.783597 1.663285 43 1 0 -8.042470 -0.182617 1.920585 44 1 0 -5.811048 -1.144405 -0.086327 45 1 0 2.178390 1.711996 1.866820 46 6 0 3.469104 1.388524 0.157521 47 1 0 3.358255 1.280273 -0.925609 48 1 0 4.056304 2.301573 0.321013 49 6 0 4.226123 0.209045 0.715514 50 6 0 4.656310 0.328298 2.150059 51 1 0 3.798331 0.305216 2.830881 52 1 0 5.343455 -0.458429 2.459949 53 1 0 5.159404 1.287233 2.311504 54 6 0 4.487704 -0.843120 -0.077926 55 1 0 4.166120 -0.796038 -1.116856 56 6 0 5.225044 -2.080922 0.288366 57 1 0 4.682156 -2.975345 -0.020580 58 1 0 5.443528 -2.156376 1.351300 59 17 0 6.816592 -2.172582 -0.571893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624882 0.0828326 0.0730368 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1948.3172310976 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.16D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "IT_P12_J032_EZE-GPP_TS_single-ring_formation_untruncated_TS_correct_fulllig_IRCf.chk" B after Tr= -0.000012 -0.000006 -0.000012 Rot= 1.000000 -0.000018 0.000005 -0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96729812 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13840781D+03 **** Warning!!: The smallest alpha delta epsilon is 0.75663754D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038064 0.000048425 0.000067208 2 6 -0.000030235 0.000061234 0.000075977 3 6 0.000150940 -0.000063821 0.000035198 4 6 -0.000073855 -0.000075809 -0.000112540 5 6 -0.000036234 0.000098250 -0.000105995 6 6 -0.000040128 -0.000221225 0.000293099 7 1 -0.000019106 0.000020640 -0.000024513 8 1 0.000018194 -0.000021359 0.000117761 9 1 -0.000021568 0.000102239 0.000003215 10 1 0.000017890 0.000017549 -0.000004084 11 1 0.000026178 -0.000036720 0.000118556 12 1 -0.000097659 0.000103172 -0.000196579 13 6 0.000086810 -0.000035228 -0.000014593 14 1 -0.000018866 0.000027377 -0.000030961 15 1 -0.000052192 -0.000004852 -0.000008630 16 1 -0.000021565 -0.000025119 0.000045937 17 6 0.000017565 0.000014030 0.000066067 18 1 -0.000049936 -0.000047277 -0.000023495 19 1 0.000039120 0.000014189 -0.000054614 20 1 0.000002581 0.000033882 0.000002959 21 6 0.000056084 -0.000019193 -0.000066247 22 1 -0.000130642 -0.000031241 0.000080713 23 1 0.000019800 -0.000012092 -0.000037652 24 1 -0.000008902 0.000119116 -0.000024782 25 6 -0.000028151 -0.000114809 0.000015515 26 1 -0.000041468 0.000063016 -0.000031650 27 1 0.000022197 -0.000043069 0.000103121 28 6 0.000001411 0.000195656 -0.000148942 29 1 0.000053341 -0.000039424 0.000025393 30 1 0.000035271 0.000008369 -0.000000713 31 6 -0.000083935 0.000064526 0.000013253 32 1 -0.000016409 0.000001036 0.000001203 33 6 -0.000037545 -0.000085389 0.000058403 34 6 0.000100663 0.000132678 0.000051313 35 1 0.000124098 -0.000124760 -0.000108755 36 1 -0.000220615 -0.000105344 0.000004488 37 1 0.000108340 0.000030450 0.000054021 38 6 -0.000120406 -0.000077814 -0.000124277 39 1 0.000028247 0.000061734 0.000009693 40 7 0.000511790 -0.000622121 -0.000518682 41 1 -0.000288017 0.000001943 -0.000382640 42 1 -0.000019454 -0.000146557 0.000097870 43 1 -0.000179310 0.000728549 0.000836820 44 1 0.000126453 0.000009449 -0.000160623 45 1 -0.000009070 0.000048521 0.000000502 46 6 0.000048912 0.000113582 0.000018063 47 1 0.000002111 -0.000049796 -0.000034565 48 1 0.000051637 0.000001474 0.000028909 49 6 0.000004133 -0.000037691 -0.000028721 50 6 0.000001179 -0.000019332 -0.000018915 51 1 0.000000801 -0.000009702 -0.000003394 52 1 -0.000006486 -0.000001782 -0.000003906 53 1 0.000035635 0.000031973 0.000008093 54 6 0.000025324 -0.000038518 -0.000006289 55 1 -0.000003291 0.000011370 -0.000001960 56 6 0.000003937 0.000013861 0.000010288 57 1 -0.000010928 -0.000036272 -0.000001614 58 1 0.000005405 -0.000002139 0.000010025 59 17 -0.000022012 -0.000029836 0.000026666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836820 RMS 0.000135483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt359 Step number 1 out of a maximum of 20 Point Number: 359 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13034 NET REACTION COORDINATE UP TO THIS POINT = 50.14568 # OF POINTS ALONG THE PATH = 359 # OF STEPS = 1 PES minimum detected on this side of the pathway. Step angle = 25.396 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.948913 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 0.00004 0.15142 3 0.00015 0.28408 4 0.00021 0.41573 5 0.00004 0.54305 6 0.00010 0.67795 7 0.00004 0.80168 8 -0.00004 0.92734 9 -0.00015 1.05944 10 -0.00016 1.19437 11 -0.00021 1.32726 12 -0.00026 1.45634 13 -0.00016 1.59221 14 -0.00033 1.71770 15 -0.00039 1.84865 16 -0.00042 1.98333 17 -0.00056 2.11384 18 -0.00061 2.25088 19 -0.00068 2.38615 20 -0.00069 2.52197 21 -0.00071 2.65517 22 -0.00079 2.78491 23 -0.00082 2.91880 24 -0.00084 3.05238 25 -0.00091 3.18240 26 -0.00090 3.31458 27 -0.00093 3.44683 28 -0.00099 3.57683 29 -0.00098 3.71068 30 -0.00103 3.84160 31 -0.00108 3.97254 32 -0.00106 4.10567 33 -0.00114 4.23628 34 -0.00122 4.36652 35 -0.00120 4.50057 36 -0.00132 4.63089 37 -0.00137 4.76459 38 -0.00146 4.89824 39 -0.00148 5.03411 40 -0.00153 5.16792 41 -0.00162 5.30027 42 -0.00166 5.43444 43 -0.00178 5.56765 44 -0.00187 5.70379 45 -0.00196 5.84018 46 -0.00203 5.97772 47 -0.00208 6.11407 48 -0.00224 6.24730 49 -0.00231 6.38631 50 -0.00237 6.52318 51 -0.00240 6.65848 52 -0.00251 6.79125 53 -0.00252 6.92526 54 -0.00267 7.05682 55 -0.00281 7.19174 56 -0.00285 7.32980 57 -0.00296 7.46432 58 -0.00307 7.60114 59 -0.00315 7.73859 60 -0.00320 7.87444 61 -0.00336 8.00839 62 -0.00343 8.14734 63 -0.00351 8.28380 64 -0.00368 8.41963 65 -0.00379 8.56290 66 -0.00387 8.70495 67 -0.00400 8.84380 68 -0.00412 8.98592 69 -0.00418 9.12834 70 -0.00428 9.26507 71 -0.00439 9.40268 72 -0.00450 9.54281 73 -0.00462 9.68591 74 -0.00471 9.83048 75 -0.00479 9.97154 76 -0.00490 10.10981 77 -0.00502 10.24903 78 -0.00514 10.39079 79 -0.00526 10.53516 80 -0.00537 10.67944 81 -0.00547 10.82256 82 -0.00554 10.96410 83 -0.00562 11.10164 84 -0.00573 11.23870 85 -0.00585 11.37865 86 -0.00594 11.52310 87 -0.00604 11.66590 88 -0.00616 11.80794 89 -0.00627 11.95182 90 -0.00637 12.09561 91 -0.00649 12.23900 92 -0.00662 12.38313 93 -0.00675 12.52976 94 -0.00687 12.67684 95 -0.00701 12.82093 96 -0.00716 12.96655 97 -0.00731 13.11260 98 -0.00746 13.25861 99 -0.00762 13.40422 100 -0.00780 13.55193 101 -0.00798 13.70078 102 -0.00816 13.84933 103 -0.00835 13.99647 104 -0.00856 14.14352 105 -0.00878 14.29171 106 -0.00902 14.44158 107 -0.00927 14.59185 108 -0.00953 14.74220 109 -0.00980 14.89247 110 -0.01009 15.04258 111 -0.01038 15.19222 112 -0.01070 15.34137 113 -0.01104 15.49087 114 -0.01139 15.64112 115 -0.01175 15.79192 116 -0.01213 15.94281 117 -0.01250 16.09370 118 -0.01288 16.24462 119 -0.01325 16.39550 120 -0.01361 16.54641 121 -0.01396 16.69711 122 -0.01429 16.84764 123 -0.01460 16.99765 124 -0.01489 17.14716 125 -0.01516 17.29652 126 -0.01541 17.44589 127 -0.01564 17.59565 128 -0.01584 17.74428 129 -0.01603 17.89215 130 -0.01620 18.03946 131 -0.01635 18.18675 132 -0.01648 18.33305 133 -0.01661 18.48080 134 -0.01671 18.62943 135 -0.01679 18.77786 136 -0.01685 18.92331 137 -0.01690 19.06818 138 -0.01693 19.20879 139 -0.01696 19.34669 140 -0.01700 19.48228 141 -0.01702 19.61964 142 -0.01705 19.75450 143 -0.01706 19.89066 144 -0.01708 20.02631 145 -0.01710 20.16137 146 -0.01713 20.29608 147 -0.01716 20.43373 148 -0.01717 20.57441 149 -0.01719 20.71022 150 -0.01721 20.84990 151 -0.01724 20.98907 152 -0.01723 21.12636 153 -0.01727 21.25912 154 -0.01729 21.40228 155 -0.01730 21.53932 156 -0.01732 21.67503 157 -0.01735 21.81432 158 -0.01736 21.95718 159 -0.01736 22.09115 160 -0.01739 22.22652 161 -0.01740 22.36979 162 -0.01740 22.50471 163 -0.01741 22.63765 164 -0.01744 22.77640 165 -0.01745 22.91782 166 -0.01746 23.05056 167 -0.01749 23.19156 168 -0.01749 23.33422 169 -0.01751 23.46837 170 -0.01752 23.61031 171 -0.01753 23.74989 172 -0.01752 23.88357 173 -0.01756 24.01553 174 -0.01756 24.16166 175 -0.01754 24.29431 176 -0.01754 24.42252 177 -0.01759 24.55473 178 -0.01761 24.69843 179 -0.01762 24.84621 180 -0.01763 24.98704 181 -0.01765 25.12745 182 -0.01766 25.26637 183 -0.01766 25.41217 184 -0.01767 25.54745 185 -0.01769 25.68390 186 -0.01769 25.82824 187 -0.01770 25.96097 188 -0.01772 26.09677 189 -0.01772 26.24168 190 -0.01771 26.37505 191 -0.01773 26.50644 192 -0.01774 26.65106 193 -0.01774 26.78485 194 -0.01776 26.91534 195 -0.01776 27.06033 196 -0.01777 27.19288 197 -0.01779 27.33245 198 -0.01779 27.47409 199 -0.01781 27.60893 200 -0.01781 27.75591 201 -0.01783 27.88934 202 -0.01783 28.03628 203 -0.01784 28.16885 204 -0.01785 28.31458 205 -0.01785 28.44876 206 -0.01787 28.58685 207 -0.01786 28.73150 208 -0.01789 28.86580 209 -0.01789 29.01292 210 -0.01790 29.15240 211 -0.01790 29.29872 212 -0.01791 29.43204 213 -0.01792 29.57664 214 -0.01791 29.70948 215 -0.01794 29.84280 216 -0.01792 29.99078 217 -0.01795 30.11871 218 -0.01795 30.26569 219 -0.01797 30.40048 220 -0.01797 30.54885 221 -0.01798 30.68722 222 -0.01798 30.83375 223 -0.01799 30.96912 224 -0.01799 31.11327 225 -0.01801 31.24691 226 -0.01800 31.39229 227 -0.01802 31.52262 228 -0.01801 31.67041 229 -0.01803 31.80302 230 -0.01803 31.95120 231 -0.01805 32.08551 232 -0.01804 32.23313 233 -0.01806 32.36702 234 -0.01805 32.51465 235 -0.01807 32.64937 236 -0.01807 32.79676 237 -0.01808 32.93616 238 -0.01808 33.08140 239 -0.01809 33.22547 240 -0.01809 33.36943 241 -0.01810 33.51186 242 -0.01810 33.65283 243 -0.01810 33.79231 244 -0.01811 33.93119 245 -0.01811 34.07206 246 -0.01812 34.20437 247 -0.01811 34.35142 248 -0.01813 34.48258 249 -0.01812 34.62919 250 -0.01813 34.75585 251 -0.01812 34.90330 252 -0.01814 35.02808 253 -0.01812 35.17607 254 -0.01814 35.30145 255 -0.01813 35.44796 256 -0.01813 35.57248 257 -0.01813 35.70594 258 -0.01814 35.84712 259 -0.01815 35.98411 260 -0.01815 36.12145 261 -0.01816 36.26623 262 -0.01816 36.40664 263 -0.01816 36.55337 264 -0.01817 36.69332 265 -0.01817 36.83899 266 -0.01818 36.98048 267 -0.01818 37.12341 268 -0.01818 37.26006 269 -0.01818 37.39458 270 -0.01819 37.53624 271 -0.01818 37.67608 272 -0.01820 37.81246 273 -0.01820 37.95785 274 -0.01821 38.10678 275 -0.01821 38.25076 276 -0.01821 38.39246 277 -0.01821 38.53269 278 -0.01821 38.67348 279 -0.01821 38.80681 280 -0.01823 38.93637 281 -0.01822 39.08470 282 -0.01824 39.21576 283 -0.01824 39.36376 284 -0.01824 39.50118 285 -0.01824 39.64986 286 -0.01825 39.78891 287 -0.01825 39.93583 288 -0.01826 40.07529 289 -0.01826 40.22163 290 -0.01827 40.35498 291 -0.01826 40.50280 292 -0.01827 40.63254 293 -0.01826 40.78139 294 -0.01828 40.91132 295 -0.01828 41.06062 296 -0.01828 41.19703 297 -0.01828 41.34366 298 -0.01829 41.47707 299 -0.01828 41.62474 300 -0.01829 41.75683 301 -0.01829 41.90583 302 -0.01830 42.04121 303 -0.01829 42.18729 304 -0.01830 42.32035 305 -0.01829 42.46869 306 -0.01831 42.59948 307 -0.01829 42.74648 308 -0.01829 42.87130 309 -0.01830 43.00458 310 -0.01830 43.15008 311 -0.01830 43.28214 312 -0.01832 43.41821 313 -0.01832 43.56326 314 -0.01832 43.70733 315 -0.01832 43.85290 316 -0.01833 43.99856 317 -0.01833 44.14285 318 -0.01833 44.28551 319 -0.01833 44.42750 320 -0.01834 44.56866 321 -0.01834 44.71017 322 -0.01834 44.84976 323 -0.01834 44.98937 324 -0.01834 45.13146 325 -0.01833 45.26726 326 -0.01835 45.40230 327 -0.01835 45.54261 328 -0.01836 45.68949 329 -0.01836 45.83258 330 -0.01836 45.97472 331 -0.01836 46.11601 332 -0.01836 46.25912 333 -0.01835 46.39647 334 -0.01837 46.53421 335 -0.01836 46.67532 336 -0.01837 46.80685 337 -0.01836 46.95432 338 -0.01838 47.08345 339 -0.01837 47.23286 340 -0.01838 47.36491 341 -0.01837 47.51349 342 -0.01839 47.64764 343 -0.01838 47.79658 344 -0.01839 47.92997 345 -0.01837 48.07744 346 -0.01839 48.21074 347 -0.01838 48.36029 348 -0.01839 48.49184 349 -0.01838 48.63914 350 -0.01840 48.77011 351 -0.01839 48.91990 352 -0.01840 49.05110 353 -0.01839 49.19858 354 -0.01840 49.33025 355 -0.01839 49.47989 356 -0.01840 49.61054 357 -0.01838 49.75727 358 -0.01835 49.88749 359 -0.01832 50.01534 360 -0.01839 50.14568 -------------------------------------------------------------------------- Total number of points: 359 Total number of gradient calculations: 359 Total number of Hessian calculations: 0 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070891 0.057907 0.134927 2 6 0 -2.597170 0.234963 -0.647263 3 6 0 -2.087927 -1.116292 -0.612771 4 6 0 -2.740899 -2.110589 -1.463496 5 6 0 -4.146215 -2.327337 -0.781535 6 6 0 -4.865440 -1.003354 -0.630462 7 1 0 -2.928626 0.472068 -1.663904 8 1 0 -2.918735 -1.727927 -2.471660 9 1 0 -2.197527 -3.056166 -1.505924 10 1 0 -4.697050 -3.018125 -1.424479 11 1 0 -4.009634 -2.828927 0.180349 12 1 0 -5.126206 -0.612791 -1.621167 13 6 0 -4.782986 1.406157 0.021131 14 1 0 -4.827904 1.763404 -1.010767 15 1 0 -5.808584 1.261878 0.373994 16 1 0 -4.327320 2.176813 0.644030 17 6 0 -3.897496 -0.302863 1.608325 18 1 0 -3.286180 0.432442 2.136616 19 1 0 -4.885975 -0.305637 2.075320 20 1 0 -3.460375 -1.290583 1.772624 21 6 0 -1.078584 -1.574680 0.351020 22 1 0 -0.133300 -1.631763 -0.214852 23 1 0 -0.915647 -0.898962 1.188372 24 1 0 -1.275155 -2.595741 0.690057 25 6 0 -1.721909 1.358196 -0.097397 26 1 0 -2.323441 2.267697 -0.058412 27 1 0 -1.405552 1.159491 0.930139 28 6 0 -0.485936 1.621434 -0.975100 29 1 0 0.165955 0.742470 -0.976838 30 1 0 -0.814887 1.762773 -2.012690 31 6 0 1.380459 2.795922 0.229281 32 1 0 1.858744 3.744268 0.472752 33 6 0 0.281056 2.847968 -0.538164 34 6 0 -0.269074 4.160704 -1.025528 35 1 0 -1.299181 4.326242 -0.687720 36 1 0 0.330530 5.001387 -0.671903 37 1 0 -0.286975 4.196190 -2.120822 38 6 0 2.074164 1.588711 0.782129 39 1 0 1.485428 0.677364 0.631585 40 7 0 -7.814976 -0.883717 1.224876 41 1 0 -8.509970 -0.791392 0.491748 42 1 0 -7.980754 -1.783597 1.663285 43 1 0 -8.042470 -0.182617 1.920585 44 1 0 -5.811048 -1.144405 -0.086327 45 1 0 2.178390 1.711996 1.866820 46 6 0 3.469104 1.388524 0.157521 47 1 0 3.358255 1.280273 -0.925609 48 1 0 4.056304 2.301573 0.321013 49 6 0 4.226123 0.209045 0.715514 50 6 0 4.656310 0.328298 2.150059 51 1 0 3.798331 0.305216 2.830881 52 1 0 5.343455 -0.458429 2.459949 53 1 0 5.159404 1.287233 2.311504 54 6 0 4.487704 -0.843120 -0.077926 55 1 0 4.166120 -0.796038 -1.116856 56 6 0 5.225044 -2.080922 0.288366 57 1 0 4.682156 -2.975345 -0.020580 58 1 0 5.443528 -2.156376 1.351300 59 17 0 6.816592 -2.172582 -0.571893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3624882 0.0828326 0.0730368 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.80342 -14.50479 -10.50315 -10.43417 -10.42398 Alpha occ. eigenvalues -- -10.41806 -10.41568 -10.40804 -10.38352 -10.37696 Alpha occ. eigenvalues -- -10.37383 -10.36890 -10.36641 -10.36550 -10.35355 Alpha occ. eigenvalues -- -10.34527 -10.34266 -10.33861 -10.33290 -10.33004 Alpha occ. eigenvalues -- -10.32802 -10.31991 -9.58177 -7.32165 -7.31191 Alpha occ. eigenvalues -- -7.31175 -1.06356 -0.98907 -0.97998 -0.96908 Alpha occ. eigenvalues -- -0.95139 -0.94266 -0.92193 -0.90662 -0.87557 Alpha occ. eigenvalues -- -0.86121 -0.84591 -0.84432 -0.80986 -0.79552 Alpha occ. eigenvalues -- -0.78872 -0.75523 -0.74438 -0.72157 -0.70581 Alpha occ. eigenvalues -- -0.69700 -0.66006 -0.65227 -0.63454 -0.62189 Alpha occ. eigenvalues -- -0.61752 -0.61366 -0.59830 -0.58920 -0.58537 Alpha occ. eigenvalues -- -0.58419 -0.58322 -0.58052 -0.57098 -0.56647 Alpha occ. eigenvalues -- -0.55988 -0.54916 -0.54742 -0.53889 -0.52900 Alpha occ. eigenvalues -- -0.52435 -0.52007 -0.51845 -0.51379 -0.50835 Alpha occ. eigenvalues -- -0.50496 -0.50078 -0.49892 -0.49389 -0.48367 Alpha occ. eigenvalues -- -0.47843 -0.47590 -0.47171 -0.47136 -0.46486 Alpha occ. eigenvalues -- -0.46183 -0.45435 -0.44838 -0.43172 -0.42377 Alpha occ. eigenvalues -- -0.39405 -0.37059 -0.36461 -0.34753 -0.33035 Alpha virt. eigenvalues -- -0.25469 -0.11537 -0.09804 -0.09673 -0.09180 Alpha virt. eigenvalues -- -0.08299 -0.07792 -0.07550 -0.07528 -0.06760 Alpha virt. eigenvalues -- -0.06453 -0.06258 -0.05134 -0.04956 -0.04557 Alpha virt. eigenvalues -- -0.04152 -0.04099 -0.03957 -0.03552 -0.02982 Alpha virt. eigenvalues -- -0.02565 -0.02412 -0.02246 -0.02218 -0.01720 Alpha virt. eigenvalues -- -0.01371 -0.01164 -0.00871 -0.00685 -0.00497 Alpha virt. eigenvalues -- -0.00175 0.00422 0.00642 0.00848 0.01121 Alpha virt. eigenvalues -- 0.01355 0.01553 0.01964 0.02130 0.02415 Alpha virt. eigenvalues -- 0.02782 0.02892 0.03233 0.03573 0.03703 Alpha virt. eigenvalues -- 0.04039 0.04353 0.04610 0.04867 0.05070 Alpha virt. eigenvalues -- 0.05245 0.05424 0.05561 0.05916 0.06304 Alpha virt. eigenvalues -- 0.06565 0.06774 0.06945 0.07388 0.07487 Alpha virt. eigenvalues -- 0.07665 0.08081 0.08280 0.08463 0.09032 Alpha virt. eigenvalues -- 0.09420 0.09524 0.09591 0.09846 0.09913 Alpha virt. eigenvalues -- 0.10287 0.10514 0.10700 0.11101 0.11482 Alpha virt. eigenvalues -- 0.11529 0.11678 0.11804 0.12053 0.12303 Alpha virt. eigenvalues -- 0.12796 0.12893 0.13265 0.13432 0.13823 Alpha virt. eigenvalues -- 0.13972 0.14205 0.14296 0.14761 0.14833 Alpha virt. eigenvalues -- 0.15070 0.15304 0.15646 0.15803 0.16278 Alpha virt. eigenvalues -- 0.16416 0.16524 0.16825 0.17176 0.17344 Alpha virt. eigenvalues -- 0.17494 0.18027 0.18361 0.18677 0.18840 Alpha virt. eigenvalues -- 0.19094 0.19369 0.19794 0.19956 0.20079 Alpha virt. eigenvalues -- 0.20403 0.20743 0.21145 0.21438 0.21649 Alpha virt. eigenvalues -- 0.21810 0.22312 0.22443 0.23069 0.23597 Alpha virt. eigenvalues -- 0.23744 0.24496 0.25020 0.25308 0.25571 Alpha virt. eigenvalues -- 0.25951 0.26907 0.27174 0.27434 0.28662 Alpha virt. eigenvalues -- 0.28755 0.29167 0.29904 0.30521 0.31006 Alpha virt. eigenvalues -- 0.31228 0.31962 0.32475 0.33524 0.33837 Alpha virt. eigenvalues -- 0.34229 0.34703 0.35123 0.35823 0.36085 Alpha virt. eigenvalues -- 0.38548 0.42162 0.43073 0.44748 0.51732 Alpha virt. eigenvalues -- 0.52875 0.54097 0.54322 0.55338 0.56034 Alpha virt. eigenvalues -- 0.56858 0.57077 0.57503 0.58142 0.58564 Alpha virt. eigenvalues -- 0.59053 0.59681 0.60087 0.60896 0.61223 Alpha virt. eigenvalues -- 0.62091 0.62477 0.62900 0.63360 0.63555 Alpha virt. eigenvalues -- 0.63985 0.64247 0.64779 0.65271 0.65823 Alpha virt. eigenvalues -- 0.66347 0.66563 0.67002 0.67387 0.67624 Alpha virt. eigenvalues -- 0.68200 0.68673 0.68999 0.69564 0.70331 Alpha virt. eigenvalues -- 0.71293 0.71863 0.72400 0.72691 0.72868 Alpha virt. eigenvalues -- 0.73556 0.74316 0.75004 0.75240 0.76064 Alpha virt. eigenvalues -- 0.76783 0.77396 0.77561 0.78606 0.79433 Alpha virt. eigenvalues -- 0.79686 0.80729 0.81307 0.82645 0.83328 Alpha virt. eigenvalues -- 0.84661 0.85610 0.86178 0.86939 0.87249 Alpha virt. eigenvalues -- 0.87333 0.88165 0.88804 0.89008 0.89824 Alpha virt. eigenvalues -- 0.89947 0.90404 0.90677 0.91023 0.91654 Alpha virt. eigenvalues -- 0.92244 0.92586 0.93192 0.93613 0.94273 Alpha virt. eigenvalues -- 0.94924 0.95028 0.95240 0.96602 0.96739 Alpha virt. eigenvalues -- 0.97728 0.98736 0.98855 0.99809 1.00249 Alpha virt. eigenvalues -- 1.00627 1.00777 1.01863 1.03046 1.03648 Alpha virt. eigenvalues -- 1.04406 1.04717 1.04789 1.05361 1.06071 Alpha virt. eigenvalues -- 1.07109 1.07715 1.08231 1.09107 1.09374 Alpha virt. eigenvalues -- 1.10087 1.10938 1.12066 1.12364 1.13306 Alpha virt. eigenvalues -- 1.13491 1.14790 1.16068 1.16510 1.16857 Alpha virt. eigenvalues -- 1.17509 1.18439 1.19913 1.21418 1.22238 Alpha virt. eigenvalues -- 1.24102 1.24988 1.25780 1.25915 1.27470 Alpha virt. eigenvalues -- 1.29290 1.30842 1.31317 1.31950 1.32365 Alpha virt. eigenvalues -- 1.33308 1.33939 1.36335 1.36922 1.37572 Alpha virt. eigenvalues -- 1.38860 1.40031 1.41605 1.42572 1.44112 Alpha virt. eigenvalues -- 1.45725 1.46764 1.47904 1.50843 1.52527 Alpha virt. eigenvalues -- 1.54808 1.58002 1.58929 1.60072 1.60857 Alpha virt. eigenvalues -- 1.62692 1.63011 1.65684 1.65975 1.67036 Alpha virt. eigenvalues -- 1.68352 1.68966 1.69940 1.71826 1.73643 Alpha virt. eigenvalues -- 1.74161 1.74953 1.75846 1.76986 1.77263 Alpha virt. eigenvalues -- 1.77837 1.78235 1.79434 1.79759 1.80102 Alpha virt. eigenvalues -- 1.81159 1.82056 1.82229 1.82926 1.84204 Alpha virt. eigenvalues -- 1.85240 1.85448 1.86291 1.87022 1.87427 Alpha virt. eigenvalues -- 1.88063 1.88456 1.88998 1.90137 1.90845 Alpha virt. eigenvalues -- 1.93198 1.93899 1.94533 1.96005 1.96509 Alpha virt. eigenvalues -- 1.97032 1.97725 1.98069 1.99062 1.99376 Alpha virt. eigenvalues -- 2.00501 2.00693 2.01599 2.02414 2.03047 Alpha virt. eigenvalues -- 2.04034 2.04426 2.05595 2.06475 2.06598 Alpha virt. eigenvalues -- 2.06887 2.07412 2.08342 2.08829 2.09511 Alpha virt. eigenvalues -- 2.10300 2.10659 2.11060 2.11474 2.12042 Alpha virt. eigenvalues -- 2.13194 2.13701 2.14283 2.16101 2.17910 Alpha virt. eigenvalues -- 2.18155 2.18540 2.19179 2.20017 2.20395 Alpha virt. eigenvalues -- 2.21183 2.22164 2.23413 2.24197 2.24494 Alpha virt. eigenvalues -- 2.24746 2.26017 2.27636 2.27900 2.28745 Alpha virt. eigenvalues -- 2.29539 2.30043 2.30235 2.30687 2.31867 Alpha virt. eigenvalues -- 2.32599 2.33680 2.34064 2.34571 2.37188 Alpha virt. eigenvalues -- 2.37799 2.38792 2.39804 2.40497 2.42306 Alpha virt. eigenvalues -- 2.42978 2.43525 2.44105 2.45373 2.46794 Alpha virt. eigenvalues -- 2.47440 2.48583 2.49055 2.50106 2.50601 Alpha virt. eigenvalues -- 2.52385 2.53861 2.54863 2.56000 2.56384 Alpha virt. eigenvalues -- 2.56555 2.59066 2.59483 2.60744 2.61232 Alpha virt. eigenvalues -- 2.62541 2.62914 2.63610 2.64536 2.65540 Alpha virt. eigenvalues -- 2.66601 2.66835 2.67880 2.68907 2.70708 Alpha virt. eigenvalues -- 2.71446 2.71656 2.72667 2.73534 2.74391 Alpha virt. eigenvalues -- 2.74571 2.75310 2.76234 2.76840 2.77931 Alpha virt. eigenvalues -- 2.78182 2.78557 2.79403 2.79614 2.79943 Alpha virt. eigenvalues -- 2.80247 2.80598 2.81427 2.82821 2.83354 Alpha virt. eigenvalues -- 2.84697 2.85222 2.86459 2.86747 2.87150 Alpha virt. eigenvalues -- 2.88464 2.90426 2.93722 2.96673 2.98256 Alpha virt. eigenvalues -- 2.99458 3.03228 3.06470 3.15925 3.19737 Alpha virt. eigenvalues -- 3.20054 3.20384 3.21563 3.22073 3.22930 Alpha virt. eigenvalues -- 3.23198 3.25556 3.26119 3.27805 3.28686 Alpha virt. eigenvalues -- 3.31855 3.32930 3.33828 3.34773 3.35306 Alpha virt. eigenvalues -- 3.36891 3.37038 3.37706 3.38112 3.39132 Alpha virt. eigenvalues -- 3.40277 3.40483 3.40899 3.42289 3.42788 Alpha virt. eigenvalues -- 3.42990 3.44046 3.44449 3.44820 3.45616 Alpha virt. eigenvalues -- 3.46854 3.49041 3.49283 3.52353 3.54778 Alpha virt. eigenvalues -- 4.02088 4.23117 4.25209 4.29030 4.32102 Alpha virt. eigenvalues -- 4.32334 4.36323 4.38200 4.40835 4.45528 Alpha virt. eigenvalues -- 4.47563 4.47945 4.48835 4.52122 4.59438 Alpha virt. eigenvalues -- 4.61205 4.61738 4.64306 4.69144 4.72290 Alpha virt. eigenvalues -- 4.73972 4.78621 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.278160 2 C -0.074419 3 C 0.102846 4 C -0.207184 5 C -0.455363 6 C -0.124531 7 H 0.211698 8 H 0.226356 9 H 0.211971 10 H 0.217620 11 H 0.206054 12 H 0.184768 13 C -0.462463 14 H 0.183653 15 H 0.214531 16 H 0.185370 17 C -0.593225 18 H 0.189158 19 H 0.216024 20 H 0.168995 21 C -0.641925 22 H 0.246721 23 H 0.219414 24 H 0.229584 25 C -0.815153 26 H 0.180739 27 H 0.173636 28 C -0.592575 29 H 0.145263 30 H 0.165668 31 C -0.355097 32 H 0.151943 33 C 0.745816 34 C -0.661610 35 H 0.159510 36 H 0.182543 37 H 0.181618 38 C -0.200368 39 H 0.117439 40 N -0.990512 41 H 0.325976 42 H 0.323745 43 H 0.325452 44 H 0.266183 45 H 0.174916 46 C -0.665378 47 H 0.164556 48 H 0.182746 49 C 0.615849 50 C -0.671671 51 H 0.173155 52 H 0.170049 53 H 0.187088 54 C -0.125689 55 H 0.153510 56 C -0.483312 57 H 0.212978 58 H 0.196791 59 Cl -0.049620 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278160 2 C 0.137279 3 C 0.102846 4 C 0.231144 5 C -0.031689 6 C 0.326420 13 C 0.121092 17 C -0.019048 21 C 0.053794 25 C -0.460778 28 C -0.281644 31 C -0.203154 33 C 0.745816 34 C -0.137939 38 C 0.091988 40 N -0.015339 46 C -0.318076 49 C 0.615849 50 C -0.141380 54 C 0.027821 56 C -0.073542 59 Cl -0.049620 APT charges: 1 1 C 1.121537 2 C -0.072450 3 C 0.157549 4 C -0.485558 5 C -1.532433 6 C -1.580212 7 H 0.592351 8 H 0.576044 9 H 0.485673 10 H 1.004518 11 H 0.352191 12 H 0.544209 13 C -2.158809 14 H 0.441523 15 H 0.991533 16 H 0.224190 17 C -1.618655 18 H 0.127164 19 H 0.983741 20 H 0.195470 21 C -1.217529 22 H 0.250441 23 H 0.244027 24 H 0.660635 25 C -1.117939 26 H 0.641143 27 H 0.219137 28 C -0.897382 29 H 0.113026 30 H 0.506194 31 C -0.964638 32 H 0.803371 33 C 1.056072 34 C -2.197919 35 H 0.415971 36 H 0.750391 37 H 0.505822 38 C -0.556777 39 H -0.007462 40 N -3.136912 41 H 1.211067 42 H 0.915426 43 H 0.826605 44 H 1.079834 45 H 0.518971 46 C -1.238951 47 H 0.228040 48 H 0.759516 49 C 0.300863 50 C -1.851743 51 H 0.035137 52 H 0.835118 53 H 0.737739 54 C 0.262746 55 H 0.125460 56 C -1.194928 57 H 0.339169 58 H 0.720211 59 Cl -0.029528 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.121537 2 C 0.519900 3 C 0.157549 4 C 0.576159 5 C -0.175724 6 C 0.043830 13 C -0.501564 17 C -0.312280 21 C -0.062425 25 C -0.257658 28 C -0.278162 31 C -0.161266 33 C 1.056072 34 C -0.525735 38 C -0.045267 40 N -0.183814 46 C -0.251395 49 C 0.300863 50 C -0.243749 54 C 0.388205 56 C -0.135548 59 Cl -0.029528 Electronic spatial extent (au): = 14580.2934 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -16.7965 Y= -2.6069 Z= 0.7550 Tot= 17.0143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.6836 YY= -123.5590 ZZ= -133.4818 XY= 21.6314 XZ= 6.4645 YZ= 0.3251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.2245 YY= -13.6509 ZZ= -23.5736 XY= 21.6314 XZ= 6.4645 YZ= 0.3251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -732.6818 YYY= -31.2695 ZZZ= -6.6513 XYY= -38.2474 XXY= -24.8452 XXZ= 112.3871 XZZ= -18.4886 YZZ= -17.3448 YYZ= -6.7876 XYZ= -8.3542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11541.6598 YYYY= -2988.4177 ZZZZ= -962.8607 XXXY= 1116.3190 XXXZ= -408.0883 YYYX= 348.7345 YYYZ= -16.4728 ZZZX= -95.5747 ZZZY= -9.9469 XXYY= -2862.7207 XXZZ= -2360.7673 YYZZ= -675.8955 XXYZ= -71.9713 YYXZ= 17.4431 ZZXY= 96.2807 N-N= 1.948317231098D+03 E-N=-6.908616853252D+03 KE= 1.289716546814D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 383.315 -20.294 353.472 5.209 21.698 321.230 This type of calculation cannot be archived. "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 7 days 7 hours 35 minutes 10.5 seconds. Elapsed time: 0 days 14 hours 44 minutes 26.0 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Sat May 3 06:30:14 2025.