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_38679619/Gau-2877025.inp" -scrdir="/scratch/itorrence/job_38679619/" 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= 2877026. 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 23-Apr-2025 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=16GB ---------------------------------------------------------------------- # irc=(forward,calcfc,maxpoints=512,nogradstop,lqa) mpw1pw91/6-31+g(d, p) ---------------------------------------------------------------------- 1/10=4,18=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; 1/10=4,18=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 2.14272 1.11799 -0.47631 C 1.92262 -0.51541 -0.17908 C 2.89316 -0.77243 0.85536 C 2.6407 -0.20333 2.17826 C 2.86252 1.34395 1.96581 C 1.96679 1.85189 0.85539 H 0.92692 -0.50424 0.27343 H 1.60382 -0.34826 2.48989 H 3.32458 -0.57891 2.94098 H 2.63374 1.8204 2.92226 H 3.91908 1.53724 1.75996 H 0.91861 1.78075 1.16931 C 1.0262 1.52638 -1.43605 H 1.10295 2.60643 -1.59277 H 1.11177 1.04675 -2.41258 H 0.03509 1.31964 -1.0253 C 3.50256 1.39863 -1.11067 H 3.65525 0.82228 -2.02649 H 3.54198 2.45733 -1.37926 H 4.3457 1.20347 -0.4437 C 4.1839 -1.42663 0.60042 H 4.01881 -2.49616 0.8168 H 4.51567 -1.36232 -0.43558 H 4.96047 -1.09303 1.2917 C 1.93574 -1.39711 -1.43658 H 2.18375 -0.80524 -2.32044 H 2.71265 -2.16243 -1.36636 C 0.57731 -2.0874 -1.66288 H -0.20257 -1.32621 -1.74396 H 0.62152 -2.58195 -2.64031 C -0.7101 -2.94557 0.32902 H -0.89383 -3.78128 1.00429 C 0.22864 -3.12052 -0.61698 C 0.97666 -4.42258 -0.72571 H 2.06392 -4.28185 -0.70998 H 0.71816 -5.1063 0.08473 H 0.7468 -4.92201 -1.67359 C -1.58883 -1.75239 0.55387 H -1.53942 -1.46811 1.61304 H -1.248 -0.88249 -0.01527 C -3.06604 -2.00158 0.17928 H -3.11836 -2.26271 -0.88172 H -3.44264 -2.86504 0.7396 C -3.9075 -0.78002 0.46308 C -4.11716 0.11276 -0.51759 H -3.70563 -0.10007 -1.50274 C -4.40864 -0.65053 1.87173 H -5.16568 -1.4164 2.07393 H -3.59929 -0.81725 2.59034 H -4.84774 0.32228 2.09156 C -4.83428 1.40723 -0.40717 H -5.48967 1.58479 -1.25927 H -5.40811 1.51415 0.5102 Cl -3.65568 2.80049 -0.4255 N 2.36522 5.13668 -0.19497 H 2.95377 5.61559 0.47885 H 2.67747 5.44026 -1.11147 H 1.42909 5.50948 -0.07367 H 2.16772 2.91623 0.66275 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 = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142719 1.117987 -0.476312 2 6 0 1.922623 -0.515407 -0.179084 3 6 0 2.893161 -0.772426 0.855355 4 6 0 2.640695 -0.203325 2.178263 5 6 0 2.862519 1.343954 1.965812 6 6 0 1.966788 1.851891 0.855391 7 1 0 0.926920 -0.504237 0.273431 8 1 0 1.603821 -0.348264 2.489891 9 1 0 3.324575 -0.578911 2.940979 10 1 0 2.633739 1.820402 2.922261 11 1 0 3.919076 1.537242 1.759956 12 1 0 0.918608 1.780750 1.169311 13 6 0 1.026201 1.526380 -1.436049 14 1 0 1.102947 2.606432 -1.592767 15 1 0 1.111766 1.046749 -2.412575 16 1 0 0.035091 1.319644 -1.025295 17 6 0 3.502558 1.398628 -1.110668 18 1 0 3.655251 0.822282 -2.026490 19 1 0 3.541981 2.457328 -1.379262 20 1 0 4.345698 1.203470 -0.443696 21 6 0 4.183897 -1.426632 0.600415 22 1 0 4.018810 -2.496161 0.816802 23 1 0 4.515671 -1.362315 -0.435579 24 1 0 4.960466 -1.093034 1.291699 25 6 0 1.935735 -1.397109 -1.436579 26 1 0 2.183749 -0.805236 -2.320440 27 1 0 2.712651 -2.162427 -1.366362 28 6 0 0.577308 -2.087404 -1.662883 29 1 0 -0.202573 -1.326209 -1.743963 30 1 0 0.621518 -2.581953 -2.640308 31 6 0 -0.710102 -2.945569 0.329024 32 1 0 -0.893828 -3.781284 1.004287 33 6 0 0.228642 -3.120521 -0.616975 34 6 0 0.976664 -4.422576 -0.725709 35 1 0 2.063923 -4.281849 -0.709982 36 1 0 0.718158 -5.106304 0.084731 37 1 0 0.746798 -4.922005 -1.673593 38 6 0 -1.588825 -1.752387 0.553872 39 1 0 -1.539423 -1.468110 1.613040 40 1 0 -1.247996 -0.882492 -0.015268 41 6 0 -3.066045 -2.001584 0.179275 42 1 0 -3.118358 -2.262714 -0.881721 43 1 0 -3.442637 -2.865039 0.739597 44 6 0 -3.907502 -0.780015 0.463078 45 6 0 -4.117165 0.112761 -0.517588 46 1 0 -3.705629 -0.100071 -1.502741 47 6 0 -4.408636 -0.650530 1.871727 48 1 0 -5.165677 -1.416400 2.073933 49 1 0 -3.599292 -0.817251 2.590344 50 1 0 -4.847742 0.322276 2.091563 51 6 0 -4.834280 1.407229 -0.407169 52 1 0 -5.489672 1.584793 -1.259274 53 1 0 -5.408107 1.514150 0.510200 54 17 0 -3.655682 2.800493 -0.425503 55 7 0 2.365218 5.136677 -0.194969 56 1 0 2.953772 5.615593 0.478846 57 1 0 2.677465 5.440256 -1.111473 58 1 0 1.429089 5.509483 -0.073671 59 1 0 2.167720 2.916229 0.662748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2395713 0.1579488 0.1116960 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.8095399946 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-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) = -1298.96956999 A.U. after 17 cycles NFock= 17 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11967859D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88246913D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 60 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 174 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 1.77D-01 1.09D-01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 1.08D-02 1.34D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 1.10D-04 1.36D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.91D-07 4.85D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 4.98D-10 1.46D-06. 144 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 6.25D-13 5.10D-08. 5 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 6.90D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1019 with 180 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.81692 -14.49858 -10.49668 -10.42688 -10.41514 Alpha occ. eigenvalues -- -10.41167 -10.41087 -10.40203 -10.38176 -10.38087 Alpha occ. eigenvalues -- -10.36939 -10.36344 -10.36164 -10.36043 -10.35758 Alpha occ. eigenvalues -- -10.35050 -10.34958 -10.34619 -10.33877 -10.33798 Alpha occ. eigenvalues -- -10.33223 -10.32531 -9.59499 -7.33466 -7.32532 Alpha occ. eigenvalues -- -7.32514 -1.05704 -0.98238 -0.97438 -0.96676 Alpha occ. eigenvalues -- -0.95765 -0.94278 -0.92605 -0.90346 -0.87675 Alpha occ. eigenvalues -- -0.86019 -0.84465 -0.83833 -0.81779 -0.80111 Alpha occ. eigenvalues -- -0.78473 -0.75508 -0.74270 -0.71881 -0.71488 Alpha occ. eigenvalues -- -0.69098 -0.65152 -0.64714 -0.63198 -0.62555 Alpha occ. eigenvalues -- -0.62138 -0.60777 -0.59586 -0.58619 -0.58369 Alpha occ. eigenvalues -- -0.57930 -0.57783 -0.57684 -0.57104 -0.56039 Alpha occ. eigenvalues -- -0.55894 -0.55146 -0.54895 -0.53727 -0.52789 Alpha occ. eigenvalues -- -0.52307 -0.51701 -0.51620 -0.51256 -0.51110 Alpha occ. eigenvalues -- -0.50453 -0.49976 -0.49534 -0.49195 -0.48753 Alpha occ. eigenvalues -- -0.48216 -0.47946 -0.47399 -0.46910 -0.46344 Alpha occ. eigenvalues -- -0.46142 -0.45545 -0.45083 -0.43571 -0.42869 Alpha occ. eigenvalues -- -0.38734 -0.38320 -0.37818 -0.35615 -0.33534 Alpha virt. eigenvalues -- -0.24710 -0.10761 -0.09882 -0.09162 -0.08919 Alpha virt. eigenvalues -- -0.08765 -0.08041 -0.07380 -0.06627 -0.06508 Alpha virt. eigenvalues -- -0.06159 -0.06016 -0.04931 -0.04704 -0.04464 Alpha virt. eigenvalues -- -0.04133 -0.03834 -0.03700 -0.03589 -0.02994 Alpha virt. eigenvalues -- -0.02882 -0.02500 -0.02053 -0.01702 -0.01570 Alpha virt. eigenvalues -- -0.01368 -0.00928 -0.00692 -0.00447 -0.00352 Alpha virt. eigenvalues -- 0.00075 0.00374 0.00523 0.00865 0.01076 Alpha virt. eigenvalues -- 0.01291 0.01768 0.02079 0.02340 0.02619 Alpha virt. eigenvalues -- 0.02841 0.03013 0.03488 0.03924 0.04242 Alpha virt. eigenvalues -- 0.04344 0.04416 0.04764 0.05034 0.05248 Alpha virt. eigenvalues -- 0.05470 0.05681 0.05867 0.06155 0.06454 Alpha virt. eigenvalues -- 0.06564 0.06910 0.07541 0.07807 0.07974 Alpha virt. eigenvalues -- 0.08208 0.08684 0.08975 0.09120 0.09306 Alpha virt. eigenvalues -- 0.09478 0.09857 0.09953 0.10214 0.10594 Alpha virt. eigenvalues -- 0.10828 0.10868 0.11031 0.11401 0.11800 Alpha virt. eigenvalues -- 0.12043 0.12198 0.12292 0.12966 0.13295 Alpha virt. eigenvalues -- 0.13343 0.13611 0.13690 0.13813 0.14124 Alpha virt. eigenvalues -- 0.14263 0.14472 0.14705 0.14925 0.15210 Alpha virt. eigenvalues -- 0.15357 0.15721 0.16035 0.16106 0.16327 Alpha virt. eigenvalues -- 0.16705 0.16787 0.17314 0.17540 0.17775 Alpha virt. eigenvalues -- 0.17896 0.18249 0.18644 0.18858 0.19114 Alpha virt. eigenvalues -- 0.19264 0.19612 0.19645 0.20311 0.20417 Alpha virt. eigenvalues -- 0.20671 0.20954 0.21486 0.22069 0.22168 Alpha virt. eigenvalues -- 0.22591 0.22770 0.22997 0.23362 0.23834 Alpha virt. eigenvalues -- 0.24288 0.24541 0.24772 0.25402 0.25898 Alpha virt. eigenvalues -- 0.26314 0.27328 0.27466 0.28008 0.28398 Alpha virt. eigenvalues -- 0.28890 0.29284 0.29577 0.30990 0.31658 Alpha virt. eigenvalues -- 0.32466 0.32747 0.33473 0.33783 0.34717 Alpha virt. eigenvalues -- 0.34852 0.35776 0.36243 0.36919 0.37863 Alpha virt. eigenvalues -- 0.39061 0.41914 0.43341 0.44376 0.53530 Alpha virt. eigenvalues -- 0.54029 0.54604 0.55116 0.56570 0.56725 Alpha virt. eigenvalues -- 0.57182 0.57927 0.58447 0.58718 0.59144 Alpha virt. eigenvalues -- 0.59556 0.60528 0.61006 0.61264 0.61933 Alpha virt. eigenvalues -- 0.62809 0.63311 0.63595 0.64382 0.64673 Alpha virt. eigenvalues -- 0.65183 0.65226 0.65511 0.66200 0.66823 Alpha virt. eigenvalues -- 0.67333 0.67851 0.67968 0.68406 0.69198 Alpha virt. eigenvalues -- 0.69838 0.69945 0.70720 0.70818 0.71286 Alpha virt. eigenvalues -- 0.71935 0.72457 0.72822 0.73175 0.73492 Alpha virt. eigenvalues -- 0.75070 0.75383 0.75915 0.76282 0.76988 Alpha virt. eigenvalues -- 0.77636 0.78003 0.78654 0.79852 0.80209 Alpha virt. eigenvalues -- 0.81150 0.81994 0.82216 0.83255 0.84224 Alpha virt. eigenvalues -- 0.84534 0.85135 0.87000 0.87122 0.87358 Alpha virt. eigenvalues -- 0.87932 0.88643 0.88850 0.89215 0.89689 Alpha virt. eigenvalues -- 0.90481 0.90916 0.90993 0.91473 0.91943 Alpha virt. eigenvalues -- 0.92812 0.92889 0.93749 0.94028 0.94804 Alpha virt. eigenvalues -- 0.95254 0.95740 0.96281 0.97010 0.97420 Alpha virt. eigenvalues -- 0.97565 0.98571 0.99320 1.00340 1.01344 Alpha virt. eigenvalues -- 1.01525 1.02068 1.03385 1.03536 1.04605 Alpha virt. eigenvalues -- 1.05529 1.05806 1.06693 1.06995 1.07219 Alpha virt. eigenvalues -- 1.08117 1.08449 1.09205 1.09415 1.09967 Alpha virt. eigenvalues -- 1.10887 1.11642 1.11704 1.13141 1.13876 Alpha virt. eigenvalues -- 1.15540 1.15642 1.17050 1.17755 1.18443 Alpha virt. eigenvalues -- 1.18970 1.20472 1.21515 1.22951 1.24123 Alpha virt. eigenvalues -- 1.24505 1.25465 1.26649 1.27421 1.28651 Alpha virt. eigenvalues -- 1.29832 1.30679 1.31392 1.32140 1.33495 Alpha virt. eigenvalues -- 1.33768 1.34829 1.35336 1.36955 1.38890 Alpha virt. eigenvalues -- 1.39760 1.41860 1.42204 1.43647 1.44775 Alpha virt. eigenvalues -- 1.45591 1.47706 1.49648 1.52138 1.52979 Alpha virt. eigenvalues -- 1.57034 1.58217 1.60101 1.60387 1.61538 Alpha virt. eigenvalues -- 1.64430 1.65879 1.66685 1.67594 1.67996 Alpha virt. eigenvalues -- 1.68328 1.70099 1.70855 1.71806 1.73448 Alpha virt. eigenvalues -- 1.73765 1.75327 1.76545 1.77310 1.78789 Alpha virt. eigenvalues -- 1.79026 1.80070 1.80237 1.80761 1.81470 Alpha virt. eigenvalues -- 1.82374 1.82760 1.83194 1.83451 1.85145 Alpha virt. eigenvalues -- 1.85975 1.87085 1.87408 1.87814 1.88584 Alpha virt. eigenvalues -- 1.88773 1.90059 1.90720 1.91120 1.92275 Alpha virt. eigenvalues -- 1.93893 1.94241 1.95171 1.96485 1.96883 Alpha virt. eigenvalues -- 1.97377 1.97769 1.98480 1.98771 1.99478 Alpha virt. eigenvalues -- 1.99581 2.00500 2.02221 2.03133 2.04310 Alpha virt. eigenvalues -- 2.04465 2.05392 2.05551 2.06157 2.06268 Alpha virt. eigenvalues -- 2.07402 2.08486 2.08743 2.09555 2.10149 Alpha virt. eigenvalues -- 2.10556 2.11144 2.11574 2.12173 2.13373 Alpha virt. eigenvalues -- 2.14324 2.15084 2.15648 2.16416 2.17715 Alpha virt. eigenvalues -- 2.18122 2.18571 2.18917 2.20755 2.20976 Alpha virt. eigenvalues -- 2.22938 2.23639 2.24373 2.24995 2.25477 Alpha virt. eigenvalues -- 2.26169 2.26977 2.27601 2.28257 2.29699 Alpha virt. eigenvalues -- 2.30320 2.30564 2.31042 2.31268 2.32787 Alpha virt. eigenvalues -- 2.33783 2.34373 2.35195 2.36095 2.37380 Alpha virt. eigenvalues -- 2.37951 2.38880 2.39644 2.41268 2.42172 Alpha virt. eigenvalues -- 2.42807 2.43233 2.44752 2.45152 2.46649 Alpha virt. eigenvalues -- 2.47613 2.48659 2.48772 2.50541 2.52012 Alpha virt. eigenvalues -- 2.52111 2.53494 2.54421 2.54624 2.56161 Alpha virt. eigenvalues -- 2.57196 2.58550 2.59902 2.60933 2.61875 Alpha virt. eigenvalues -- 2.62170 2.62747 2.63307 2.63686 2.64691 Alpha virt. eigenvalues -- 2.65829 2.66272 2.67572 2.68709 2.69811 Alpha virt. eigenvalues -- 2.71493 2.71789 2.72651 2.73757 2.74262 Alpha virt. eigenvalues -- 2.74707 2.75944 2.76122 2.76769 2.77797 Alpha virt. eigenvalues -- 2.78097 2.78805 2.79072 2.79526 2.79921 Alpha virt. eigenvalues -- 2.81485 2.81957 2.83034 2.83119 2.83997 Alpha virt. eigenvalues -- 2.84973 2.85761 2.87081 2.87096 2.87921 Alpha virt. eigenvalues -- 2.89440 2.90589 2.93897 2.97318 2.97884 Alpha virt. eigenvalues -- 2.99397 3.02996 3.05067 3.15864 3.19311 Alpha virt. eigenvalues -- 3.20645 3.21166 3.21698 3.22725 3.23470 Alpha virt. eigenvalues -- 3.24356 3.26618 3.27006 3.28375 3.29477 Alpha virt. eigenvalues -- 3.29870 3.32695 3.34118 3.35319 3.35488 Alpha virt. eigenvalues -- 3.37622 3.37932 3.38547 3.39397 3.39606 Alpha virt. eigenvalues -- 3.39996 3.40816 3.42020 3.42862 3.43280 Alpha virt. eigenvalues -- 3.43526 3.43630 3.44466 3.45262 3.46409 Alpha virt. eigenvalues -- 3.47024 3.48246 3.50326 3.52480 3.55038 Alpha virt. eigenvalues -- 4.02891 4.23690 4.28385 4.30093 4.33064 Alpha virt. eigenvalues -- 4.33978 4.36611 4.38574 4.42225 4.45846 Alpha virt. eigenvalues -- 4.47568 4.50133 4.50598 4.54187 4.61335 Alpha virt. eigenvalues -- 4.62748 4.64767 4.66146 4.70936 4.72815 Alpha virt. eigenvalues -- 4.74804 4.83085 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.023332 2 C -0.058930 3 C 0.203949 4 C -0.557419 5 C -0.513911 6 C -0.165333 7 H 0.215927 8 H 0.225021 9 H 0.208084 10 H 0.214537 11 H 0.203844 12 H 0.187986 13 C -0.431801 14 H 0.211482 15 H 0.180414 16 H 0.191293 17 C -0.443327 18 H 0.183891 19 H 0.214213 20 H 0.169202 21 C -0.507003 22 H 0.250951 23 H 0.230556 24 H 0.222671 25 C -0.311505 26 H 0.181899 27 H 0.160671 28 C -0.629130 29 H 0.172501 30 H 0.186676 31 C -0.410476 32 H 0.149565 33 C 0.571794 34 C -0.666942 35 H 0.144251 36 H 0.178770 37 H 0.193977 38 C -0.189777 39 H 0.162332 40 H 0.134241 41 C -0.778552 42 H 0.176684 43 H 0.176879 44 C 0.792837 45 C -0.217589 46 H 0.148440 47 C -0.642252 48 H 0.197457 49 H 0.165929 50 H 0.164041 51 C -0.506766 52 H 0.228573 53 H 0.206449 54 Cl -0.053057 55 N -0.990226 56 H 0.324337 57 H 0.322647 58 H 0.327449 59 H 0.268246 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023332 2 C 0.156997 3 C 0.203949 4 C -0.124314 5 C -0.095530 6 C 0.290899 13 C 0.151387 17 C 0.123979 21 C 0.197176 25 C 0.031064 28 C -0.269953 31 C -0.260911 33 C 0.571794 34 C -0.149944 38 C 0.106796 41 C -0.424989 44 C 0.792837 45 C -0.069149 47 C -0.114825 51 C -0.071744 54 Cl -0.053057 55 N -0.015794 APT charges: 1 1 C 0.530478 2 C -0.303067 3 C 0.961514 4 C -0.898433 5 C -1.566080 6 C -0.456112 7 H 0.108689 8 H 0.092488 9 H 0.890996 10 H 0.629071 11 H 0.740303 12 H 0.111932 13 C -1.259993 14 H 0.622718 15 H 0.447686 16 H 0.100672 17 C -2.100425 18 H 0.449320 19 H 0.619150 20 H 0.591316 21 C -1.878340 22 H 0.547613 23 H 0.482921 24 H 0.852423 25 C -1.184290 26 H 0.467828 27 H 0.652067 28 C -0.875715 29 H 0.101393 30 H 0.702857 31 C -1.296098 32 H 0.717828 33 C 1.193908 34 C -2.268873 35 H 0.387498 36 H 0.639119 37 H 0.698224 38 C -0.338411 39 H 0.343084 40 H 0.047801 41 C -1.384881 42 H 0.396165 43 H 0.706405 44 C 0.422822 45 C -0.131568 46 H 0.141950 47 C -1.881012 48 H 0.913139 49 H 0.094193 50 H 0.563338 51 C -1.319905 52 H 0.876284 53 H 0.703813 54 Cl -0.060159 55 N -2.515682 56 H 1.087633 57 H 0.893387 58 H 0.420529 59 H 0.768488 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.530478 2 C -0.194378 3 C 0.961514 4 C 0.085051 5 C -0.196705 6 C 0.424308 13 C -0.088918 17 C -0.440640 21 C 0.004617 25 C -0.064396 28 C -0.071464 31 C -0.578270 33 C 1.193908 34 C -0.544032 38 C 0.052473 41 C -0.282311 44 C 0.422822 45 C 0.010382 47 C -0.310341 51 C 0.260191 54 Cl -0.060159 55 N -0.114132 Electronic spatial extent (au): = 10226.6334 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.9573 Y= -0.3498 Z= 2.2947 Tot= 10.2242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7179 YY= -110.3131 ZZ= -128.2106 XY= 9.4658 XZ= 3.9653 YZ= -0.9740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.0293 YY= -1.5659 ZZ= -19.4634 XY= 9.4658 XZ= 3.9653 YZ= -0.9740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.7848 YYY= 135.2842 ZZZ= 11.2680 XYY= 109.9529 XXY= 0.5346 XXZ= 43.0999 XZZ= 25.9034 YZZ= 11.4283 YYZ= -3.6566 XYZ= 0.3345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6488.8668 YYYY= -3654.6997 ZZZZ= -1213.7152 XXXY= -72.7807 XXXZ= 83.1416 YYYX= 447.0102 YYYZ= -31.5974 ZZZX= 49.2108 ZZZY= 8.6193 XXYY= -1851.0589 XXZZ= -1332.3003 YYZZ= -926.9951 XXYZ= -50.5638 YYXZ= -32.9693 ZZXY= 29.5908 N-N= 2.060809539995D+03 E-N=-7.133534212163D+03 KE= 1.289721566002D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 334.936 -16.195 372.071 -6.532 -20.844 345.310 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001202 0.000000712 -0.000000690 2 6 0.000000841 -0.000000265 0.000000362 3 6 0.000000036 -0.000000351 -0.000001045 4 6 -0.000000344 0.000000197 0.000000120 5 6 -0.000000009 -0.000000755 0.000000425 6 6 -0.000003057 0.000000593 0.000000180 7 1 -0.000000113 0.000000124 -0.000000316 8 1 0.000000553 -0.000000431 -0.000000317 9 1 0.000000346 -0.000000630 -0.000000246 10 1 0.000000346 -0.000000535 0.000000388 11 1 0.000000477 -0.000000384 -0.000000151 12 1 0.000000011 -0.000000212 -0.000000465 13 6 -0.000000446 -0.000000077 0.000000132 14 1 0.000000890 0.000000334 0.000000132 15 1 -0.000000726 -0.000000443 0.000000453 16 1 0.000000095 0.000000766 0.000000487 17 6 -0.000000123 0.000000093 -0.000000499 18 1 -0.000000348 0.000000347 0.000000158 19 1 -0.000000331 0.000000682 0.000000237 20 1 0.000000125 -0.000000395 -0.000000046 21 6 -0.000000320 0.000000371 -0.000000233 22 1 0.000000005 -0.000000710 -0.000000477 23 1 -0.000000076 -0.000000112 -0.000000593 24 1 0.000000122 -0.000000283 -0.000000683 25 6 0.000000286 -0.000000039 -0.000000272 26 1 -0.000000397 0.000000280 -0.000000254 27 1 -0.000000241 0.000000311 -0.000000776 28 6 -0.000000469 -0.000000040 -0.000000443 29 1 0.000000011 0.000000267 -0.000000116 30 1 -0.000000426 0.000000390 -0.000000141 31 6 0.000000131 0.000000016 -0.000000051 32 1 0.000000632 0.000000553 0.000000169 33 6 -0.000001211 0.000000068 -0.000001100 34 6 0.000000008 -0.000000223 -0.000001115 35 1 -0.000000351 0.000000031 -0.000000565 36 1 -0.000000273 -0.000000183 -0.000000570 37 1 -0.000000142 0.000000463 -0.000000272 38 6 -0.000000233 -0.000000228 -0.000000504 39 1 -0.000000364 -0.000000821 0.000000348 40 1 0.000000116 0.000000345 0.000000813 41 6 0.000000096 0.000000013 -0.000000779 42 1 0.000000183 0.000000238 0.000000242 43 1 -0.000000404 0.000000053 0.000000075 44 6 0.000000033 0.000000050 0.000000806 45 6 0.000000137 -0.000000157 -0.000000644 46 1 -0.000000250 0.000000502 0.000000945 47 6 0.000000805 0.000000530 0.000000288 48 1 -0.000000057 -0.000000385 0.000000409 49 1 0.000000188 -0.000000043 0.000000283 50 1 0.000000157 -0.000000256 0.000000534 51 6 -0.000000471 0.000000462 0.000000678 52 1 -0.000000078 0.000000342 0.000000911 53 1 0.000000154 0.000000185 0.000000691 54 17 0.000000199 0.000000361 0.000000765 55 7 0.000006998 -0.000000897 0.000006548 56 1 0.000002070 -0.000001509 0.000003289 57 1 -0.000007944 0.000000593 -0.000002367 58 1 -0.000000883 0.000000031 -0.000005098 59 1 0.000002833 0.000000060 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007944 RMS 0.000001203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1907 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 2.212611 1.095722 -0.470562 2 6 0 1.998097 -0.538448 -0.172209 3 6 0 2.972254 -0.791471 0.859714 4 6 0 2.721270 -0.222740 2.183098 5 6 0 2.936466 1.325359 1.969920 6 6 0 2.036608 1.829587 0.861120 7 1 0 1.003447 -0.530404 0.282734 8 1 0 1.685786 -0.371680 2.497526 9 1 0 3.408616 -0.595545 2.944081 10 1 0 2.707686 1.801123 2.926704 11 1 0 3.991850 1.522756 1.761941 12 1 0 0.989302 1.754873 1.177131 13 6 0 1.093356 1.499949 -1.428834 14 1 0 1.167011 2.579993 -1.587132 15 1 0 1.178545 1.019192 -2.404847 16 1 0 0.103505 1.291237 -1.016067 17 6 0 3.570515 1.380569 -1.107246 18 1 0 3.723467 0.804817 -2.023390 19 1 0 3.606093 2.439417 -1.375813 20 1 0 4.415458 1.188061 -0.441789 21 6 0 4.264437 -1.441546 0.601564 22 1 0 4.103849 -2.511238 0.820616 23 1 0 4.592505 -1.377989 -0.435650 24 1 0 5.042148 -1.104010 1.289689 25 6 0 2.011200 -1.420444 -1.429515 26 1 0 2.262497 -0.829477 -2.313097 27 1 0 2.786091 -2.187671 -1.357412 28 6 0 0.651699 -2.107865 -1.658133 29 1 0 -0.126719 -1.345236 -1.739609 30 1 0 0.696257 -2.601761 -2.635872 31 6 0 -0.639981 -2.965621 0.331278 32 1 0 -0.825817 -3.801587 1.005658 33 6 0 0.299862 -3.141213 -0.613477 34 6 0 1.046166 -4.444277 -0.722001 35 1 0 2.133600 -4.305217 -0.703804 36 1 0 0.784969 -5.128401 0.087242 37 1 0 0.817493 -4.942425 -1.670851 38 6 0 -1.517351 -1.771423 0.555975 39 1 0 -1.467874 -1.487282 1.615182 40 1 0 -1.175358 -0.901883 -0.013013 41 6 0 -2.994727 -2.019117 0.181076 42 1 0 -3.047155 -2.279651 -0.880061 43 1 0 -3.372076 -2.882572 0.740899 44 6 0 -3.835329 -0.797109 0.465467 45 6 0 -4.044696 0.096147 -0.514825 46 1 0 -3.633437 -0.116511 -1.500129 47 6 0 -4.336179 -0.667870 1.874245 48 1 0 -5.093757 -1.433272 2.076219 49 1 0 -3.526860 -0.835506 2.592675 50 1 0 -4.774528 0.305167 2.094572 51 6 0 -4.761254 1.390867 -0.403775 52 1 0 -5.416587 1.569102 -1.255785 53 1 0 -5.335028 1.497582 0.513652 54 17 0 -3.582124 2.783699 -0.421451 55 7 0 2.426795 5.114915 -0.190743 56 1 0 3.013958 5.595404 0.483169 57 1 0 2.738643 5.419027 -1.107207 58 1 0 1.489730 5.485517 -0.069875 59 1 0 2.233535 2.894532 0.667612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2396368 0.1579307 0.1116812 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7692395376 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= 0.136587 -0.036958 0.007552 Rot= 1.000000 0.000005 -0.000011 -0.000024 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957014 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 0.11802369D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88197698D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000652 -0.000000795 -0.000002690 2 6 0.000003944 0.000000442 0.000005292 3 6 0.000001223 0.000000286 -0.000003515 4 6 -0.000000571 0.000001040 0.000003622 5 6 0.000001771 -0.000001050 -0.000002627 6 6 -0.000003904 0.000000140 0.000003894 7 1 0.000005021 0.000000132 -0.000001585 8 1 0.000008312 0.000001300 -0.000002176 9 1 -0.000003914 0.000002663 -0.000004843 10 1 0.000000578 -0.000000903 0.000000369 11 1 -0.000006402 -0.000001980 0.000000784 12 1 0.000005393 0.000000161 -0.000001190 13 6 0.000000053 -0.000000416 0.000002718 14 1 0.000000427 -0.000003393 0.000001114 15 1 -0.000000398 -0.000000437 0.000001029 16 1 0.000002886 0.000001470 -0.000000020 17 6 -0.000002272 0.000002216 0.000001084 18 1 -0.000000816 0.000000388 0.000000154 19 1 -0.000000820 -0.000003597 0.000001699 20 1 -0.000003393 0.000000523 -0.000001978 21 6 0.000001269 -0.000000535 0.000000227 22 1 0.000001606 0.000006768 -0.000002913 23 1 -0.000001161 -0.000001473 0.000004039 24 1 -0.000006495 -0.000001791 -0.000005460 25 6 0.000001942 -0.000001840 -0.000001104 26 1 -0.000001188 -0.000001676 0.000002613 27 1 -0.000002420 0.000002533 -0.000000953 28 6 0.000000596 -0.000000379 0.000000717 29 1 0.000001281 -0.000000944 0.000000400 30 1 -0.000000204 0.000000318 0.000000162 31 6 -0.000000321 -0.000000370 -0.000000313 32 1 0.000000843 0.000001793 -0.000000956 33 6 -0.000001046 0.000000438 -0.000001404 34 6 0.000000387 -0.000001563 -0.000000407 35 1 -0.000002992 -0.000000481 -0.000000665 36 1 0.000000197 0.000001521 -0.000002595 37 1 0.000000418 0.000000781 0.000000811 38 6 -0.000000403 -0.000000233 -0.000001217 39 1 -0.000000430 -0.000000860 0.000000301 40 1 0.000000015 -0.000000259 0.000001049 41 6 -0.000000054 0.000000500 -0.000001264 42 1 0.000000216 0.000000330 0.000000302 43 1 -0.000000383 0.000000332 -0.000000074 44 6 0.000000058 0.000000626 0.000000300 45 6 0.000000228 0.000000509 -0.000000954 46 1 -0.000000264 0.000000584 0.000000931 47 6 0.000000787 0.000001145 0.000000029 48 1 0.000000047 -0.000000192 0.000000369 49 1 -0.000000024 0.000000028 0.000000080 50 1 0.000000280 -0.000000451 0.000000456 51 6 -0.000000293 0.000001162 0.000000323 52 1 0.000000039 0.000000394 0.000000997 53 1 0.000000177 0.000000247 0.000000650 54 17 0.000001000 0.000002196 0.000000412 55 7 0.000002943 0.000000044 0.000007878 56 1 0.000000541 -0.000002368 0.000002196 57 1 -0.000008342 0.000000487 -0.000002321 58 1 0.000001301 -0.000000870 -0.000005342 59 1 0.000002076 -0.000004643 0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008342 RMS 0.000002235 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 = 0.19072 NET REACTION COORDINATE UP TO THIS POINT = 0.19072 # 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 2.210616 1.093786 -0.468336 2 6 0 2.000301 -0.541312 -0.171041 3 6 0 2.978227 -0.792860 0.857591 4 6 0 2.729931 -0.226055 2.182346 5 6 0 2.940276 1.322851 1.970407 6 6 0 2.036211 1.825918 0.864487 7 1 0 1.006945 -0.536001 0.286809 8 1 0 1.695821 -0.378175 2.499817 9 1 0 3.420615 -0.597919 2.940778 10 1 0 2.712697 1.796918 2.928319 11 1 0 3.994578 1.523341 1.759896 12 1 0 0.989909 1.748361 1.183137 13 6 0 1.088320 1.496395 -1.423689 14 1 0 1.159742 2.576623 -1.581770 15 1 0 1.172011 1.016079 -2.400054 16 1 0 0.099837 1.285888 -1.008574 17 6 0 3.566381 1.382373 -1.107933 18 1 0 3.718296 0.808384 -2.025352 19 1 0 3.598994 2.441717 -1.374943 20 1 0 4.413407 1.190658 -0.444903 21 6 0 4.271062 -1.439766 0.594769 22 1 0 4.113867 -2.509823 0.814544 23 1 0 4.595239 -1.375488 -0.443622 24 1 0 5.050431 -1.100362 1.280114 25 6 0 2.011863 -1.421890 -1.429367 26 1 0 2.264720 -0.830487 -2.312237 27 1 0 2.785190 -2.190752 -1.357723 28 6 0 0.651200 -2.106627 -1.659134 29 1 0 -0.126043 -1.342673 -1.739239 30 1 0 0.694933 -2.598902 -2.637731 31 6 0 -0.642036 -2.966139 0.328547 32 1 0 -0.829009 -3.803017 1.001479 33 6 0 0.297799 -3.141283 -0.616274 34 6 0 1.042533 -4.445080 -0.726780 35 1 0 2.130126 -4.307457 -0.707483 36 1 0 0.779888 -5.130408 0.080971 37 1 0 0.813891 -4.941121 -1.676747 38 6 0 -1.518060 -1.771307 0.555110 39 1 0 -1.468101 -1.488764 1.614721 40 1 0 -1.175188 -0.901323 -0.012675 41 6 0 -2.995722 -2.017047 0.180082 42 1 0 -3.048521 -2.276305 -0.881348 43 1 0 -3.373842 -2.880797 0.738945 44 6 0 -3.835218 -0.794632 0.465930 45 6 0 -4.044970 0.099268 -0.513694 46 1 0 -3.634749 -0.113103 -1.499489 47 6 0 -4.334795 -0.665910 1.875216 48 1 0 -5.092739 -1.430908 2.077351 49 1 0 -3.525009 -0.834540 2.592882 50 1 0 -4.772301 0.307288 2.096511 51 6 0 -4.760783 1.394288 -0.401361 52 1 0 -5.417365 1.572930 -1.252327 53 1 0 -5.333077 1.501149 0.516974 54 17 0 -3.581051 2.786568 -0.420735 55 7 0 2.418599 5.112254 -0.187380 56 1 0 3.013953 5.592523 0.479530 57 1 0 2.718781 5.417196 -1.107545 58 1 0 1.482861 5.482315 -0.054617 59 1 0 2.230147 2.891488 0.671413 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2397163 0.1579051 0.1116748 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7545616787 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.63D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000106 -0.000057 0.000092 Rot= 1.000000 -0.000391 -0.000247 0.000087 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957070 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 0.11638623D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88158821D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000565 -0.000000901 -0.000002294 2 6 0.000002823 0.000000385 0.000007078 3 6 0.000003743 -0.000001305 -0.000004522 4 6 0.000000463 -0.000001972 0.000003036 5 6 0.000004495 -0.000000583 -0.000004422 6 6 -0.000000454 -0.000003678 0.000006673 7 1 0.000009978 -0.000000326 -0.000003645 8 1 0.000013091 0.000002113 -0.000004185 9 1 -0.000006943 0.000005778 -0.000007603 10 1 0.000001239 -0.000000521 -0.000001881 11 1 -0.000011094 -0.000001659 0.000002418 12 1 0.000009557 0.000000261 -0.000002571 13 6 -0.000001605 -0.000002131 0.000006386 14 1 -0.000000227 -0.000003674 0.000001582 15 1 -0.000000139 0.000000098 0.000001372 16 1 0.000006115 0.000001057 -0.000001951 17 6 -0.000004727 0.000003219 0.000002767 18 1 -0.000001799 0.000000300 0.000002023 19 1 -0.000000463 -0.000006528 0.000002859 20 1 -0.000005405 0.000001969 -0.000003462 21 6 -0.000000168 0.000001187 -0.000004663 22 1 0.000001850 0.000008171 -0.000003173 23 1 -0.000002966 -0.000002102 0.000009860 24 1 -0.000008551 -0.000000825 -0.000005379 25 6 0.000000572 -0.000002573 -0.000000183 26 1 -0.000000406 -0.000001422 0.000001282 27 1 -0.000001515 0.000001978 0.000000328 28 6 -0.000000001 0.000000705 -0.000000311 29 1 0.000001667 -0.000002533 0.000000711 30 1 0.000000706 0.000000714 0.000001326 31 6 -0.000002526 -0.000000170 -0.000000416 32 1 0.000000086 0.000001883 -0.000001213 33 6 0.000000248 -0.000000573 -0.000002548 34 6 -0.000001684 -0.000001036 -0.000002883 35 1 -0.000002212 -0.000000471 0.000000017 36 1 0.000000353 0.000002356 -0.000002013 37 1 0.000001179 0.000001000 0.000002475 38 6 -0.000000127 -0.000000236 -0.000000543 39 1 -0.000000389 -0.000000281 -0.000000873 40 1 -0.000000045 -0.000001274 0.000000577 41 6 -0.000000526 0.000001097 -0.000000252 42 1 0.000000206 0.000000175 0.000000522 43 1 0.000000152 0.000000745 -0.000000424 44 6 0.000000100 0.000000700 0.000000513 45 6 0.000000045 0.000001527 0.000000454 46 1 -0.000000239 0.000000114 0.000000091 47 6 0.000000868 0.000001092 0.000000460 48 1 0.000000059 0.000000196 -0.000000148 49 1 -0.000000488 0.000000238 -0.000000540 50 1 0.000000274 -0.000000454 -0.000000501 51 6 -0.000000257 0.000001545 0.000001369 52 1 0.000000426 -0.000000157 0.000000030 53 1 0.000000494 -0.000000139 -0.000001180 54 17 0.000001206 0.000004758 0.000003129 55 7 -0.000012364 0.000042961 -0.000027163 56 1 -0.000026929 -0.000013393 -0.000028549 57 1 -0.000021088 -0.000016272 0.000064117 58 1 0.000054687 -0.000015194 -0.000006631 59 1 -0.000000776 -0.000005942 0.000002667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064117 RMS 0.000008952 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 = 0.18781 NET REACTION COORDINATE UP TO THIS POINT = 0.37853 # 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 2.209006 1.091901 -0.466870 2 6 0 2.002340 -0.543861 -0.169858 3 6 0 2.983146 -0.793579 0.856408 4 6 0 2.736631 -0.227859 2.181981 5 6 0 2.942688 1.321667 1.970525 6 6 0 2.035372 1.823117 0.866530 7 1 0 1.009949 -0.540801 0.290117 8 1 0 1.703623 -0.382688 2.501744 9 1 0 3.429938 -0.598475 2.938632 10 1 0 2.715704 1.794666 2.929100 11 1 0 3.996096 1.524877 1.758180 12 1 0 0.989839 1.743093 1.187075 13 6 0 1.084467 1.492569 -1.420361 14 1 0 1.153931 2.572881 -1.578761 15 1 0 1.167322 1.012179 -2.396765 16 1 0 0.097020 1.280619 -1.003545 17 6 0 3.563153 1.383519 -1.108537 18 1 0 3.714638 0.810533 -2.026645 19 1 0 3.593220 2.443124 -1.374804 20 1 0 4.411698 1.192990 -0.447118 21 6 0 4.276671 -1.437753 0.590348 22 1 0 4.122436 -2.508020 0.811242 23 1 0 4.597863 -1.373362 -0.448952 24 1 0 5.057163 -1.096296 1.273411 25 6 0 2.013114 -1.423805 -1.428640 26 1 0 2.267669 -0.832452 -2.311082 27 1 0 2.785085 -2.194021 -1.356695 28 6 0 0.651570 -2.106387 -1.659615 29 1 0 -0.124659 -1.341372 -1.739247 30 1 0 0.695031 -2.597760 -2.638676 31 6 0 -0.643749 -2.966430 0.326525 32 1 0 -0.831929 -3.803758 0.998561 33 6 0 0.296431 -3.141644 -0.617921 34 6 0 1.039898 -4.446099 -0.729173 35 1 0 2.127615 -4.309663 -0.708560 36 1 0 0.775712 -5.132041 0.077551 37 1 0 0.811691 -4.940831 -1.679926 38 6 0 -1.518687 -1.770952 0.553854 39 1 0 -1.468406 -1.489093 1.613632 40 1 0 -1.175060 -0.900938 -0.013428 41 6 0 -2.996559 -2.015317 0.178806 42 1 0 -3.049656 -2.273817 -0.882793 43 1 0 -3.375224 -2.879192 0.737112 44 6 0 -3.835255 -0.792580 0.465572 45 6 0 -4.045030 0.101858 -0.513557 46 1 0 -3.635316 -0.110236 -1.499621 47 6 0 -4.334200 -0.664258 1.875121 48 1 0 -5.092477 -1.428942 2.077198 49 1 0 -3.524220 -0.833662 2.592383 50 1 0 -4.771084 0.309074 2.097051 51 6 0 -4.760350 1.397072 -0.400341 52 1 0 -5.417150 1.576347 -1.251004 53 1 0 -5.332311 1.503664 0.518230 54 17 0 -3.580196 2.789002 -0.419406 55 7 0 2.411254 5.110325 -0.185159 56 1 0 3.001038 5.591998 0.485521 57 1 0 2.716410 5.416290 -1.103160 58 1 0 1.473890 5.477919 -0.058203 59 1 0 2.226640 2.889182 0.673505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2397796 0.1578860 0.1116655 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7411506447 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000092 -0.000060 0.000023 Rot= 1.000000 -0.000228 -0.000132 0.000049 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957125 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 0.11496655D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88127186D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000886 -0.000002087 -0.000002382 2 6 0.000004345 0.000000468 0.000007465 3 6 0.000003464 -0.000000466 -0.000004622 4 6 0.000000934 -0.000000456 0.000004342 5 6 0.000004190 -0.000001066 -0.000004954 6 6 -0.000001080 -0.000002264 0.000006603 7 1 0.000008950 -0.000000173 -0.000002592 8 1 0.000012737 0.000002396 -0.000003352 9 1 -0.000006520 0.000005432 -0.000007364 10 1 0.000000736 -0.000000447 -0.000000604 11 1 -0.000011063 -0.000002051 0.000001835 12 1 0.000009152 0.000000362 -0.000001703 13 6 -0.000000895 -0.000001636 0.000005710 14 1 -0.000000750 -0.000004882 0.000001484 15 1 0.000000152 -0.000000067 0.000000952 16 1 0.000005085 0.000000985 -0.000001182 17 6 -0.000004496 0.000003352 0.000002658 18 1 -0.000001113 -0.000000061 0.000000446 19 1 -0.000000748 -0.000006445 0.000002482 20 1 -0.000005394 0.000001707 -0.000003204 21 6 0.000002452 -0.000000466 -0.000002587 22 1 0.000002547 0.000010336 -0.000003591 23 1 -0.000002173 -0.000002109 0.000008119 24 1 -0.000009603 -0.000001647 -0.000006771 25 6 0.000001784 -0.000002900 -0.000000785 26 1 -0.000000770 -0.000002227 0.000002701 27 1 -0.000002258 0.000002438 0.000000143 28 6 0.000000830 0.000000327 0.000000673 29 1 0.000001565 -0.000001756 0.000000637 30 1 0.000000433 -0.000000046 0.000000256 31 6 -0.000001718 -0.000000467 -0.000001197 32 1 0.000000143 0.000001469 -0.000001321 33 6 -0.000000132 0.000000158 -0.000001701 34 6 -0.000000576 -0.000001722 -0.000001153 35 1 -0.000003400 -0.000000650 0.000000024 36 1 0.000000459 0.000002123 -0.000002412 37 1 0.000000777 0.000000336 0.000001367 38 6 -0.000000442 -0.000000010 -0.000001275 39 1 -0.000000139 -0.000000006 0.000000026 40 1 -0.000000117 -0.000000766 0.000000286 41 6 -0.000000471 0.000001267 -0.000000838 42 1 0.000000001 0.000000113 -0.000000166 43 1 0.000000042 0.000000361 -0.000000264 44 6 0.000000025 0.000001197 -0.000000117 45 6 0.000000236 0.000001988 -0.000000007 46 1 0.000000007 0.000000115 -0.000000233 47 6 0.000000321 0.000001071 -0.000000014 48 1 0.000000088 0.000000259 -0.000000155 49 1 -0.000000125 0.000000100 -0.000000180 50 1 0.000000079 -0.000000035 -0.000000178 51 6 0.000000502 0.000001991 0.000000738 52 1 -0.000000083 0.000000127 -0.000000344 53 1 -0.000000151 0.000000206 0.000000054 54 17 0.000001971 0.000005477 0.000003134 55 7 0.000001399 -0.000055883 0.000030054 56 1 0.000033735 0.000018889 0.000039443 57 1 0.000022703 0.000017733 -0.000076179 58 1 -0.000065583 0.000017220 0.000008837 59 1 -0.000001159 -0.000007210 0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076179 RMS 0.000010634 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 = 0.14494 NET REACTION COORDINATE UP TO THIS POINT = 0.52347 # 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 2.207177 1.089660 -0.465192 2 6 0 2.004775 -0.546811 -0.168180 3 6 0 2.988736 -0.794109 0.855563 4 6 0 2.744030 -0.229358 2.181911 5 6 0 2.945066 1.320834 1.970715 6 6 0 2.034160 1.820097 0.868685 7 1 0 1.013431 -0.546306 0.294078 8 1 0 1.712273 -0.387314 2.504191 9 1 0 3.440265 -0.598306 2.936689 10 1 0 2.718586 1.792800 2.929912 11 1 0 3.997448 1.527200 1.756380 12 1 0 0.989477 1.737226 1.191254 13 6 0 1.080191 1.487800 -1.416806 14 1 0 1.147264 2.568197 -1.575674 15 1 0 1.162342 1.007199 -2.393169 16 1 0 0.093893 1.274109 -0.998190 17 6 0 3.559531 1.384739 -1.109078 18 1 0 3.710707 0.812741 -2.027844 19 1 0 3.586632 2.444590 -1.374683 20 1 0 4.409726 1.195768 -0.449344 21 6 0 4.283133 -1.435087 0.586111 22 1 0 4.132381 -2.505548 0.808500 23 1 0 4.601034 -1.370779 -0.454191 24 1 0 5.064774 -1.091037 1.266576 25 6 0 2.014906 -1.426305 -1.427287 26 1 0 2.271577 -0.835203 -2.309313 27 1 0 2.785317 -2.198039 -1.354673 28 6 0 0.652419 -2.106489 -1.659770 29 1 0 -0.122646 -1.340294 -1.739168 30 1 0 0.695773 -2.597028 -2.639253 31 6 0 -0.645680 -2.966757 0.324508 32 1 0 -0.835374 -3.804474 0.995633 33 6 0 0.295092 -3.142227 -0.619279 34 6 0 1.037135 -4.447453 -0.730981 35 1 0 2.124985 -4.312377 -0.708635 36 1 0 0.770999 -5.133952 0.074625 37 1 0 0.809647 -4.940859 -1.682596 38 6 0 -1.519425 -1.770506 0.552322 39 1 0 -1.468982 -1.489241 1.612251 40 1 0 -1.174831 -0.900554 -0.014470 41 6 0 -2.997465 -2.013366 0.177017 42 1 0 -3.050723 -2.271038 -0.884774 43 1 0 -3.376819 -2.877375 0.734657 44 6 0 -3.835329 -0.790277 0.464666 45 6 0 -4.044927 0.104795 -0.513922 46 1 0 -3.635577 -0.106950 -1.500209 47 6 0 -4.333859 -0.662450 1.874409 48 1 0 -5.092589 -1.426754 2.076224 49 1 0 -3.523823 -0.832798 2.591381 50 1 0 -4.770045 0.311042 2.097008 51 6 0 -4.759715 1.400222 -0.399809 52 1 0 -5.416570 1.580257 -1.250269 53 1 0 -5.331510 1.506469 0.518905 54 17 0 -3.579074 2.791752 -0.418193 55 7 0 2.402026 5.108117 -0.183451 56 1 0 2.998106 5.590255 0.481523 57 1 0 2.697582 5.414743 -1.104631 58 1 0 1.465335 5.474560 -0.046960 59 1 0 2.222303 2.886690 0.675506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2398514 0.1578697 0.1116558 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7262392974 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000115 -0.000076 0.000016 Rot= 1.000000 -0.000185 -0.000108 0.000036 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957205 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 0.11232594D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88091109D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001432 -0.000002382 -0.000002022 2 6 0.000005742 -0.000000104 0.000007456 3 6 0.000004267 -0.000000296 -0.000004845 4 6 0.000002737 0.000000891 0.000005261 5 6 0.000003885 -0.000001982 -0.000004694 6 6 -0.000001543 -0.000002184 0.000006863 7 1 0.000006892 0.000000207 -0.000001441 8 1 0.000010907 0.000002513 -0.000002310 9 1 -0.000005708 0.000004499 -0.000006287 10 1 0.000000079 -0.000000205 0.000000742 11 1 -0.000009683 -0.000002254 0.000001185 12 1 0.000007631 0.000000582 -0.000000736 13 6 -0.000001567 -0.000001478 0.000006012 14 1 -0.000000654 -0.000005483 0.000001509 15 1 0.000000365 -0.000000034 0.000000307 16 1 0.000004113 0.000000907 -0.000000600 17 6 -0.000004958 0.000003707 0.000002128 18 1 -0.000000475 -0.000000410 -0.000000678 19 1 -0.000001046 -0.000005610 0.000002060 20 1 -0.000004675 0.000001181 -0.000002599 21 6 0.000005576 -0.000001248 -0.000001684 22 1 0.000002710 0.000011033 -0.000003531 23 1 -0.000001291 -0.000002011 0.000005827 24 1 -0.000009568 -0.000002186 -0.000006992 25 6 0.000002929 -0.000003054 -0.000000837 26 1 -0.000001015 -0.000002401 0.000003167 27 1 -0.000002310 0.000002360 0.000000059 28 6 0.000001271 0.000000024 0.000001265 29 1 0.000001100 -0.000000958 0.000000499 30 1 0.000000122 -0.000000633 -0.000000572 31 6 -0.000001175 -0.000000856 -0.000002148 32 1 0.000000301 0.000001042 -0.000001252 33 6 -0.000000661 0.000000372 -0.000000961 34 6 -0.000000125 -0.000002373 -0.000000222 35 1 -0.000003974 -0.000000632 0.000000030 36 1 0.000000646 0.000001911 -0.000002561 37 1 0.000000524 -0.000000127 0.000000647 38 6 -0.000000688 0.000000434 -0.000001974 39 1 -0.000000002 0.000000223 0.000000667 40 1 -0.000000257 -0.000000637 0.000000335 41 6 -0.000000568 0.000001277 -0.000001407 42 1 -0.000000066 -0.000000039 -0.000000498 43 1 0.000000133 0.000000304 -0.000000283 44 6 -0.000000099 0.000001721 -0.000000666 45 6 0.000000338 0.000002479 -0.000000326 46 1 0.000000207 -0.000000001 -0.000000544 47 6 -0.000000118 0.000001266 -0.000000393 48 1 0.000000129 0.000000294 -0.000000129 49 1 0.000000133 -0.000000011 0.000000102 50 1 -0.000000089 0.000000159 0.000000075 51 6 0.000000836 0.000002696 0.000000447 52 1 -0.000000323 0.000000221 -0.000000477 53 1 -0.000000340 0.000000312 0.000000518 54 17 0.000002774 0.000006795 0.000002924 55 7 -0.000025258 0.000081827 -0.000053517 56 1 -0.000051197 -0.000026093 -0.000053946 57 1 -0.000037905 -0.000031244 0.000121800 58 1 0.000103849 -0.000027307 -0.000012654 59 1 -0.000001424 -0.000007001 0.000001905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121800 RMS 0.000016272 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 = 0.16554 NET REACTION COORDINATE UP TO THIS POINT = 0.68901 # 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 2.205571 1.087839 -0.463873 2 6 0 2.006718 -0.549175 -0.166695 3 6 0 2.993224 -0.794334 0.855049 4 6 0 2.749923 -0.230240 2.181958 5 6 0 2.946749 1.320481 1.970822 6 6 0 2.032935 1.817779 0.870304 7 1 0 1.016214 -0.550757 0.297388 8 1 0 1.719196 -0.390779 2.506283 9 1 0 3.448546 -0.597692 2.935264 10 1 0 2.720599 1.791683 2.930470 11 1 0 3.998283 1.529478 1.754893 12 1 0 0.988943 1.732544 1.194486 13 6 0 1.076646 1.483761 -1.414078 14 1 0 1.141810 2.564185 -1.573555 15 1 0 1.158253 1.002801 -2.390314 16 1 0 0.091265 1.268760 -0.993994 17 6 0 3.556484 1.385719 -1.109520 18 1 0 3.707494 0.814414 -2.028741 19 1 0 3.581126 2.445728 -1.374726 20 1 0 4.407990 1.198155 -0.451084 21 6 0 4.288363 -1.432678 0.582933 22 1 0 4.140493 -2.503271 0.806639 23 1 0 4.603609 -1.368537 -0.458181 24 1 0 5.070893 -1.086414 1.261263 25 6 0 2.016423 -1.428436 -1.425974 26 1 0 2.274873 -0.837628 -2.307699 27 1 0 2.785565 -2.201386 -1.352681 28 6 0 0.653200 -2.106711 -1.659718 29 1 0 -0.120934 -1.339580 -1.738996 30 1 0 0.696521 -2.596619 -2.639520 31 6 0 -0.647219 -2.967092 0.323031 32 1 0 -0.838161 -3.805099 0.993440 33 6 0 0.294071 -3.142798 -0.620176 34 6 0 1.034975 -4.448648 -0.732167 35 1 0 2.122926 -4.314661 -0.708388 36 1 0 0.767242 -5.135566 0.072548 37 1 0 0.808105 -4.941019 -1.684467 38 6 0 -1.520017 -1.770211 0.551156 39 1 0 -1.469515 -1.489410 1.611208 40 1 0 -1.174600 -0.900319 -0.015227 41 6 0 -2.998166 -2.011853 0.175542 42 1 0 -3.051484 -2.268852 -0.886410 43 1 0 -3.378115 -2.875971 0.732615 44 6 0 -3.835376 -0.788480 0.463854 45 6 0 -4.044778 0.107103 -0.514311 46 1 0 -3.635672 -0.104366 -1.500758 47 6 0 -4.333652 -0.661056 1.873727 48 1 0 -5.092779 -1.425038 2.075273 49 1 0 -3.523619 -0.832196 2.590511 50 1 0 -4.769268 0.312571 2.096855 51 6 0 -4.759147 1.402700 -0.399521 52 1 0 -5.416072 1.583301 -1.249807 53 1 0 -5.330781 1.508712 0.519321 54 17 0 -3.578122 2.793913 -0.417459 55 7 0 2.394899 5.106359 -0.182255 56 1 0 2.983342 5.590094 0.488114 57 1 0 2.698283 5.413630 -1.100356 58 1 0 1.456302 5.470472 -0.054581 59 1 0 2.218459 2.884797 0.676919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2399062 0.1578590 0.1116482 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7199455767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000092 -0.000063 0.000004 Rot= 1.000000 -0.000115 -0.000060 0.000021 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957282 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 0.11143754D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88062244D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001624 -0.000003633 -0.000001930 2 6 0.000005675 -0.000000468 0.000008379 3 6 0.000005106 0.000000056 -0.000004593 4 6 0.000003290 -0.000000021 0.000005286 5 6 0.000004434 -0.000001055 -0.000005136 6 6 -0.000002143 -0.000002318 0.000007253 7 1 0.000008129 0.000000126 -0.000002074 8 1 0.000012305 0.000002693 -0.000002994 9 1 -0.000006440 0.000005119 -0.000007048 10 1 0.000000346 -0.000000178 0.000000229 11 1 -0.000010793 -0.000002336 0.000001578 12 1 0.000008666 0.000000603 -0.000001291 13 6 -0.000002215 -0.000003351 0.000006369 14 1 -0.000000975 -0.000004883 0.000001308 15 1 0.000000404 -0.000000182 0.000000495 16 1 0.000004420 0.000001112 -0.000000857 17 6 -0.000005772 0.000003755 0.000002410 18 1 -0.000000693 -0.000000396 -0.000000394 19 1 -0.000000749 -0.000006191 0.000002262 20 1 -0.000005127 0.000001503 -0.000002818 21 6 0.000005597 0.000000183 -0.000002769 22 1 0.000002588 0.000010664 -0.000003563 23 1 -0.000001769 -0.000002042 0.000007051 24 1 -0.000009723 -0.000001918 -0.000006888 25 6 0.000002781 -0.000003786 -0.000000072 26 1 -0.000000785 -0.000002079 0.000002701 27 1 -0.000001929 0.000002060 0.000000081 28 6 0.000001550 -0.000000340 0.000001101 29 1 0.000001173 -0.000001243 0.000000575 30 1 0.000000291 -0.000000302 -0.000000071 31 6 -0.000002022 -0.000000794 -0.000001742 32 1 0.000000192 0.000001239 -0.000001211 33 6 -0.000000581 -0.000000065 -0.000001432 34 6 -0.000001161 -0.000002575 -0.000000731 35 1 -0.000003248 -0.000000667 -0.000000018 36 1 0.000000502 0.000001895 -0.000002306 37 1 0.000000651 0.000000186 0.000001094 38 6 -0.000000861 0.000000387 -0.000002033 39 1 -0.000000149 0.000000106 0.000000204 40 1 -0.000000257 -0.000000887 0.000000403 41 6 -0.000000666 0.000001501 -0.000001594 42 1 0.000000041 0.000000020 -0.000000181 43 1 0.000000146 0.000000517 -0.000000358 44 6 -0.000000077 0.000001946 -0.000000886 45 6 0.000000271 0.000002810 -0.000000543 46 1 0.000000095 0.000000052 -0.000000313 47 6 -0.000000009 0.000001588 -0.000000605 48 1 0.000000141 0.000000310 -0.000000133 49 1 -0.000000097 0.000000065 -0.000000113 50 1 0.000000022 -0.000000030 -0.000000076 51 6 0.000000649 0.000003103 0.000000437 52 1 -0.000000011 0.000000169 -0.000000211 53 1 0.000000034 0.000000159 -0.000000108 54 17 0.000003365 0.000007823 0.000002853 55 7 0.000007314 -0.000073297 0.000063941 56 1 0.000037521 0.000018261 0.000042272 57 1 0.000034142 0.000029664 -0.000114541 58 1 -0.000090712 0.000022555 0.000010367 59 1 -0.000001254 -0.000007196 0.000002982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114541 RMS 0.000014809 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 = 0.13259 NET REACTION COORDINATE UP TO THIS POINT = 0.82160 # 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 2.203746 1.085489 -0.462271 2 6 0 2.009206 -0.552159 -0.164796 3 6 0 2.998761 -0.794627 0.854557 4 6 0 2.757127 -0.231237 2.182096 5 6 0 2.948853 1.320091 1.970951 6 6 0 2.031550 1.814912 0.872219 7 1 0 1.019724 -0.556251 0.301463 8 1 0 1.727659 -0.394885 2.508869 9 1 0 3.458609 -0.596813 2.933655 10 1 0 2.723088 1.790437 2.931104 11 1 0 3.999346 1.532261 1.753102 12 1 0 0.988402 1.726838 1.198332 13 6 0 1.072493 1.478641 -1.410808 14 1 0 1.135285 2.559099 -1.571018 15 1 0 1.153508 0.997233 -2.386878 16 1 0 0.088225 1.262010 -0.988984 17 6 0 3.552904 1.386755 -1.110038 18 1 0 3.703732 0.816253 -2.029780 19 1 0 3.574564 2.446940 -1.374795 20 1 0 4.405981 1.200939 -0.453153 21 6 0 4.294796 -1.429764 0.579287 22 1 0 4.150443 -2.500498 0.804635 23 1 0 4.606851 -1.365891 -0.462790 24 1 0 5.078359 -1.080754 1.255030 25 6 0 2.018441 -1.431229 -1.424217 26 1 0 2.279119 -0.840853 -2.305604 27 1 0 2.786017 -2.205667 -1.349997 28 6 0 0.654324 -2.107164 -1.659529 29 1 0 -0.118648 -1.338884 -1.738789 30 1 0 0.697674 -2.596393 -2.639667 31 6 0 -0.649128 -2.967464 0.321314 32 1 0 -0.841676 -3.805757 0.990905 33 6 0 0.292879 -3.143568 -0.621081 34 6 0 1.032368 -4.450205 -0.733240 35 1 0 2.120442 -4.317578 -0.707627 36 1 0 0.762596 -5.137549 0.070426 37 1 0 0.806331 -4.941395 -1.686348 38 6 0 -1.520751 -1.769771 0.549649 39 1 0 -1.470242 -1.489444 1.609828 40 1 0 -1.174264 -0.900016 -0.016288 41 6 0 -2.999017 -2.009911 0.173588 42 1 0 -3.052355 -2.266126 -0.888551 43 1 0 -3.379737 -2.874135 0.729980 44 6 0 -3.835419 -0.786169 0.462632 45 6 0 -4.044459 0.110051 -0.515027 46 1 0 -3.635555 -0.101080 -1.501628 47 6 0 -4.333519 -0.659231 1.872616 48 1 0 -5.093157 -1.422811 2.073764 49 1 0 -3.523558 -0.831347 2.589244 50 1 0 -4.768445 0.314566 2.096346 51 6 0 -4.758301 1.405869 -0.399465 52 1 0 -5.415157 1.587223 -1.249643 53 1 0 -5.329897 1.511554 0.519437 54 17 0 -3.576778 2.796678 -0.416575 55 7 0 2.384781 5.104251 -0.180887 56 1 0 2.974279 5.589333 0.487729 57 1 0 2.684184 5.412773 -1.100129 58 1 0 1.445414 5.465686 -0.049860 59 1 0 2.213904 2.882418 0.678512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2399739 0.1578511 0.1116405 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7119421371 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.64D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000132 -0.000083 0.000006 Rot= 1.000000 -0.000122 -0.000064 0.000020 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957397 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 0.11101295D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88029857D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001899 -0.000003354 -0.000001426 2 6 0.000006496 -0.000001146 0.000007619 3 6 0.000005291 -0.000000085 -0.000004488 4 6 0.000004919 0.000000904 0.000004898 5 6 0.000003711 -0.000001635 -0.000004463 6 6 -0.000001956 -0.000002371 0.000006615 7 1 0.000005813 0.000000153 -0.000000892 8 1 0.000009336 0.000002140 -0.000001648 9 1 -0.000004812 0.000003829 -0.000005615 10 1 -0.000000102 -0.000000085 0.000000923 11 1 -0.000008363 -0.000001987 0.000000800 12 1 0.000006490 0.000000473 -0.000000297 13 6 -0.000002407 -0.000003221 0.000006132 14 1 -0.000000787 -0.000004902 0.000001329 15 1 0.000000415 -0.000000054 0.000000452 16 1 0.000003335 0.000000686 -0.000000268 17 6 -0.000005346 0.000003416 0.000001843 18 1 -0.000000259 -0.000000451 -0.000000872 19 1 -0.000001048 -0.000004733 0.000001726 20 1 -0.000004292 0.000001068 -0.000002428 21 6 0.000007699 -0.000000135 -0.000002195 22 1 0.000002585 0.000009905 -0.000003113 23 1 -0.000001000 -0.000001669 0.000004732 24 1 -0.000008452 -0.000002007 -0.000006495 25 6 0.000003727 -0.000003793 0.000000168 26 1 -0.000000874 -0.000002169 0.000002922 27 1 -0.000002074 0.000002070 0.000000118 28 6 0.000001622 -0.000000468 0.000001499 29 1 0.000001029 -0.000000755 0.000000433 30 1 0.000000021 -0.000000685 -0.000000653 31 6 -0.000001346 -0.000000941 -0.000002561 32 1 0.000000231 0.000000820 -0.000001106 33 6 -0.000001048 0.000000035 -0.000000508 34 6 -0.000000771 -0.000002610 0.000000240 35 1 -0.000003600 -0.000000530 0.000000075 36 1 0.000000461 0.000001446 -0.000002153 37 1 0.000000293 -0.000000278 0.000000272 38 6 -0.000000834 0.000000571 -0.000002366 39 1 0.000000022 0.000000230 0.000000620 40 1 -0.000000296 -0.000000604 0.000000336 41 6 -0.000000629 0.000001708 -0.000001962 42 1 -0.000000082 -0.000000037 -0.000000629 43 1 0.000000115 0.000000276 -0.000000288 44 6 -0.000000064 0.000002291 -0.000001229 45 6 0.000000562 0.000003155 -0.000000896 46 1 0.000000238 0.000000036 -0.000000550 47 6 -0.000000267 0.000001645 -0.000001100 48 1 0.000000154 0.000000327 -0.000000182 49 1 0.000000190 -0.000000010 0.000000149 50 1 -0.000000147 0.000000371 0.000000101 51 6 0.000001106 0.000003565 0.000000023 52 1 -0.000000251 0.000000312 -0.000000448 53 1 -0.000000235 0.000000358 0.000000425 54 17 0.000004251 0.000008706 0.000002598 55 7 -0.000034048 0.000044521 -0.000044217 56 1 -0.000023000 -0.000010036 -0.000021771 57 1 -0.000024155 -0.000021974 0.000074164 58 1 0.000065766 -0.000016013 -0.000006155 59 1 -0.000001435 -0.000006279 0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074164 RMS 0.000010310 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 = 0.16479 NET REACTION COORDINATE UP TO THIS POINT = 0.98639 # 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 2.201363 1.082792 -0.460297 2 6 0 2.012029 -0.555613 -0.162476 3 6 0 3.005190 -0.794834 0.854058 4 6 0 2.765482 -0.232280 2.182338 5 6 0 2.951026 1.319784 1.971190 6 6 0 2.029571 1.811586 0.874556 7 1 0 1.023752 -0.562727 0.306350 8 1 0 1.737520 -0.399697 2.512010 9 1 0 3.470375 -0.595576 2.931829 10 1 0 2.725649 1.789090 2.931940 11 1 0 4.000270 1.535803 1.751094 12 1 0 0.987425 1.720036 1.202927 13 6 0 1.067378 1.472615 -1.406906 14 1 0 1.127271 2.553129 -1.567895 15 1 0 1.147799 0.990748 -2.382805 16 1 0 0.084424 1.253947 -0.983094 17 6 0 3.548452 1.388132 -1.110522 18 1 0 3.699144 0.818550 -2.030850 19 1 0 3.566517 2.448510 -1.374798 20 1 0 4.403372 1.204471 -0.455431 21 6 0 4.302315 -1.426121 0.575068 22 1 0 4.162160 -2.497026 0.802327 23 1 0 4.610609 -1.362537 -0.468141 24 1 0 5.087068 -1.073849 1.247766 25 6 0 2.020768 -1.434461 -1.422059 26 1 0 2.283997 -0.844575 -2.303052 27 1 0 2.786568 -2.210580 -1.346762 28 6 0 0.655658 -2.107756 -1.659192 29 1 0 -0.116000 -1.338184 -1.738460 30 1 0 0.699078 -2.596221 -2.639710 31 6 0 -0.651294 -2.967950 0.319442 32 1 0 -0.845689 -3.806562 0.988102 33 6 0 0.291560 -3.144514 -0.621995 34 6 0 1.029454 -4.452039 -0.734310 35 1 0 2.117659 -4.320945 -0.706580 36 1 0 0.757347 -5.139859 0.068158 37 1 0 0.804399 -4.941899 -1.688338 38 6 0 -1.521580 -1.769326 0.547979 39 1 0 -1.471157 -1.489582 1.608318 40 1 0 -1.173802 -0.899710 -0.017381 41 6 0 -2.999946 -2.007703 0.171253 42 1 0 -3.053211 -2.262982 -0.891116 43 1 0 -3.381624 -2.872056 0.726798 44 6 0 -3.835426 -0.783527 0.461093 45 6 0 -4.043969 0.113440 -0.515988 46 1 0 -3.635233 -0.097295 -1.502741 47 6 0 -4.333423 -0.657163 1.871170 48 1 0 -5.093674 -1.420271 2.071794 49 1 0 -3.523601 -0.830427 2.587676 50 1 0 -4.767557 0.316831 2.095579 51 6 0 -4.757202 1.409517 -0.399574 52 1 0 -5.413963 1.591722 -1.249645 53 1 0 -5.328774 1.514844 0.519384 54 17 0 -3.575103 2.799851 -0.415734 55 7 0 2.373483 5.101596 -0.179624 56 1 0 2.962959 5.587817 0.488141 57 1 0 2.671332 5.410247 -1.099208 58 1 0 1.433818 5.461635 -0.047638 59 1 0 2.208030 2.879696 0.680475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2400567 0.1578468 0.1116343 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7178477449 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000146 -0.000096 0.000001 Rot= 1.000000 -0.000122 -0.000059 0.000021 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96957546 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 0.11073293D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87990327D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002074 -0.000004155 -0.000003077 2 6 0.000008042 0.000000014 0.000011996 3 6 0.000005490 0.000000629 -0.000006512 4 6 0.000002900 0.000001063 0.000008036 5 6 0.000005419 -0.000001446 -0.000007230 6 6 -0.000002734 -0.000002247 0.000010337 7 1 0.000011673 0.000000182 -0.000002812 8 1 0.000018063 0.000003982 -0.000004314 9 1 -0.000009356 0.000007418 -0.000010233 10 1 0.000000580 -0.000000590 0.000000412 11 1 -0.000015774 -0.000003666 0.000002261 12 1 0.000012948 0.000000893 -0.000001787 13 6 -0.000002102 -0.000002815 0.000008520 14 1 -0.000001164 -0.000008244 0.000002279 15 1 0.000000264 -0.000000364 0.000000414 16 1 0.000006583 0.000001345 -0.000001186 17 6 -0.000007284 0.000005407 0.000003785 18 1 -0.000000938 -0.000000411 -0.000000617 19 1 -0.000001376 -0.000009298 0.000003307 20 1 -0.000007702 0.000002108 -0.000004124 21 6 0.000006188 -0.000000644 -0.000002219 22 1 0.000003694 0.000015637 -0.000005253 23 1 -0.000002238 -0.000002637 0.000009317 24 1 -0.000013587 -0.000002765 -0.000009793 25 6 0.000003715 -0.000004167 0.000000407 26 1 -0.000000906 -0.000002504 0.000003526 27 1 -0.000002202 0.000002379 0.000000265 28 6 0.000001753 -0.000000794 0.000001791 29 1 0.000001409 -0.000001291 0.000000661 30 1 0.000000187 -0.000000612 -0.000000308 31 6 -0.000001755 -0.000000971 -0.000002341 32 1 0.000000189 0.000001244 -0.000001477 33 6 -0.000000873 0.000000062 -0.000000736 34 6 -0.000000914 -0.000003115 0.000000309 35 1 -0.000004182 -0.000000767 0.000000057 36 1 0.000000483 0.000001919 -0.000002771 37 1 0.000000493 -0.000000055 0.000000899 38 6 -0.000000958 0.000000720 -0.000002581 39 1 -0.000000150 0.000000191 0.000000285 40 1 -0.000000429 -0.000001248 0.000000650 41 6 -0.000000597 0.000001635 -0.000002020 42 1 0.000000002 0.000000053 -0.000000452 43 1 0.000000201 0.000000740 -0.000000601 44 6 -0.000000062 0.000002503 -0.000001457 45 6 0.000000704 0.000003365 -0.000001044 46 1 0.000000243 0.000000141 -0.000000532 47 6 -0.000000369 0.000001873 -0.000001264 48 1 0.000000209 0.000000492 -0.000000270 49 1 0.000000028 0.000000065 -0.000000031 50 1 -0.000000084 0.000000310 0.000000020 51 6 0.000001197 0.000003970 -0.000000110 52 1 -0.000000102 0.000000407 -0.000000387 53 1 -0.000000057 0.000000390 0.000000141 54 17 0.000005004 0.000009359 0.000002271 55 7 0.000004445 -0.000009889 0.000016042 56 1 -0.000004019 -0.000002306 -0.000004598 57 1 0.000003255 0.000005528 -0.000012906 58 1 -0.000019333 0.000002746 0.000003058 59 1 -0.000002039 -0.000011770 0.000003994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019333 RMS 0.000005024 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 = 0.19025 NET REACTION COORDINATE UP TO THIS POINT = 1.17664 # 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 2.199247 1.080108 -0.458350 2 6 0 2.014818 -0.558972 -0.160175 3 6 0 3.011379 -0.795094 0.853657 4 6 0 2.773551 -0.233283 2.182621 5 6 0 2.953316 1.319414 1.971451 6 6 0 2.027937 1.808342 0.876841 7 1 0 1.027718 -0.568917 0.311090 8 1 0 1.747057 -0.404193 2.515049 9 1 0 3.481644 -0.594409 2.930135 10 1 0 2.728383 1.787775 2.932761 11 1 0 4.001342 1.539013 1.749184 12 1 0 0.986782 1.713567 1.207394 13 6 0 1.062668 1.466784 -1.403079 14 1 0 1.119873 2.547325 -1.564844 15 1 0 1.142457 0.984439 -2.378800 16 1 0 0.080984 1.246258 -0.977331 17 6 0 3.544317 1.389273 -1.110962 18 1 0 3.694813 0.820567 -2.031858 19 1 0 3.558985 2.449818 -1.374758 20 1 0 4.400994 1.207642 -0.457621 21 6 0 4.309484 -1.422742 0.571112 22 1 0 4.173299 -2.493792 0.800076 23 1 0 4.614222 -1.359393 -0.473139 24 1 0 5.095325 -1.067429 1.240940 25 6 0 2.023052 -1.437653 -1.419879 26 1 0 2.288699 -0.848271 -2.300513 27 1 0 2.787153 -2.215367 -1.343543 28 6 0 0.656997 -2.108428 -1.658716 29 1 0 -0.113397 -1.337624 -1.738036 30 1 0 0.700492 -2.596210 -2.639571 31 6 0 -0.653383 -2.968403 0.317787 32 1 0 -0.849593 -3.807287 0.985575 33 6 0 0.290323 -3.145463 -0.622681 34 6 0 1.026671 -4.453853 -0.735062 35 1 0 2.114995 -4.324248 -0.705257 36 1 0 0.752277 -5.142088 0.066266 37 1 0 0.802602 -4.942472 -1.689958 38 6 0 -1.522376 -1.768865 0.546431 39 1 0 -1.472133 -1.489683 1.606928 40 1 0 -1.173272 -0.899396 -0.018337 41 6 0 -3.000807 -2.005492 0.168917 42 1 0 -3.053902 -2.259862 -0.893678 43 1 0 -3.383492 -2.869958 0.723602 44 6 0 -3.835385 -0.780875 0.459449 45 6 0 -4.043326 0.116825 -0.517090 46 1 0 -3.634660 -0.093534 -1.503951 47 6 0 -4.333421 -0.655055 1.869566 48 1 0 -5.094320 -1.417674 2.069599 49 1 0 -3.523815 -0.829468 2.586033 50 1 0 -4.766770 0.319146 2.094594 51 6 0 -4.755952 1.413167 -0.399920 52 1 0 -5.412529 1.596215 -1.249951 53 1 0 -5.327591 1.518158 0.519035 54 17 0 -3.573264 2.803021 -0.415035 55 7 0 2.361061 5.099051 -0.178659 56 1 0 2.950140 5.587289 0.487990 57 1 0 2.655890 5.409060 -1.098811 58 1 0 1.420279 5.455611 -0.044660 59 1 0 2.202755 2.876974 0.682377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2401388 0.1578494 0.1116313 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7358239323 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000167 -0.000098 0.000000 Rot= 1.000000 -0.000101 -0.000044 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) = -1298.96957712 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 0.11103965D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87958698D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001771 -0.000004221 -0.000001582 2 6 0.000007142 -0.000001447 0.000009101 3 6 0.000006036 -0.000000215 -0.000004905 4 6 0.000005595 0.000000209 0.000005048 5 6 0.000004002 -0.000001137 -0.000005093 6 6 -0.000002160 -0.000002617 0.000007669 7 1 0.000007087 -0.000000145 -0.000000981 8 1 0.000010643 0.000001853 -0.000001670 9 1 -0.000005134 0.000004524 -0.000006768 10 1 -0.000000003 -0.000000055 0.000000563 11 1 -0.000009467 -0.000001767 0.000000780 12 1 0.000007566 0.000000194 -0.000000357 13 6 -0.000002684 -0.000004518 0.000007262 14 1 -0.000001197 -0.000005003 0.000001474 15 1 0.000000387 -0.000000142 0.000000989 16 1 0.000004055 0.000000614 -0.000000373 17 6 -0.000005900 0.000003669 0.000002604 18 1 -0.000000537 -0.000000385 -0.000000482 19 1 -0.000001304 -0.000005587 0.000002177 20 1 -0.000005324 0.000001623 -0.000003222 21 6 0.000007204 0.000000730 -0.000003183 22 1 0.000002961 0.000009972 -0.000003142 23 1 -0.000001545 -0.000001580 0.000005251 24 1 -0.000008279 -0.000001358 -0.000006709 25 6 0.000003950 -0.000004155 0.000001155 26 1 -0.000000612 -0.000001883 0.000002596 27 1 -0.000001719 0.000001714 0.000000389 28 6 0.000001527 -0.000000794 0.000001690 29 1 0.000001082 -0.000000859 0.000000438 30 1 0.000000014 -0.000000666 -0.000000573 31 6 -0.000001467 -0.000001005 -0.000002668 32 1 0.000000132 0.000000844 -0.000001164 33 6 -0.000001343 -0.000000253 -0.000000006 34 6 -0.000001043 -0.000002939 0.000000644 35 1 -0.000003752 -0.000000634 0.000000163 36 1 0.000000359 0.000001462 -0.000002301 37 1 0.000000265 -0.000000252 0.000000435 38 6 -0.000000963 0.000000863 -0.000002617 39 1 -0.000000095 0.000000234 0.000000351 40 1 -0.000000450 -0.000001045 0.000000623 41 6 -0.000000513 0.000001790 -0.000002257 42 1 -0.000000003 0.000000017 -0.000000563 43 1 0.000000224 0.000000686 -0.000000607 44 6 0.000000008 0.000002781 -0.000001740 45 6 0.000000961 0.000003635 -0.000001310 46 1 0.000000311 0.000000112 -0.000000599 47 6 -0.000000532 0.000001980 -0.000001576 48 1 0.000000278 0.000000568 -0.000000328 49 1 0.000000028 0.000000054 -0.000000014 50 1 -0.000000145 0.000000413 0.000000059 51 6 0.000001477 0.000004264 -0.000000420 52 1 -0.000000101 0.000000456 -0.000000455 53 1 -0.000000082 0.000000461 0.000000233 54 17 0.000006053 0.000010201 0.000001981 55 7 -0.000037908 0.000018183 -0.000012460 56 1 -0.000009853 -0.000003365 -0.000003094 57 1 -0.000010203 -0.000008807 0.000021080 58 1 0.000038580 -0.000010623 -0.000003997 59 1 -0.000001839 -0.000006649 0.000002462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038580 RMS 0.000005851 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 = 0.19035 NET REACTION COORDINATE UP TO THIS POINT = 1.36699 # 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 2.196939 1.077451 -0.456333 2 6 0 2.017549 -0.562331 -0.157803 3 6 0 3.017597 -0.795240 0.853261 4 6 0 2.781677 -0.234198 2.182928 5 6 0 2.955367 1.319177 1.971767 6 6 0 2.025979 1.805093 0.879194 7 1 0 1.031654 -0.575180 0.315955 8 1 0 1.756706 -0.408801 2.518209 9 1 0 3.493101 -0.593047 2.928395 10 1 0 2.730788 1.786535 2.933643 11 1 0 4.002137 1.542551 1.747331 12 1 0 0.985827 1.706907 1.211921 13 6 0 1.057774 1.460889 -1.399222 14 1 0 1.112160 2.541477 -1.561688 15 1 0 1.137052 0.978134 -2.374787 16 1 0 0.077362 1.238364 -0.971609 17 6 0 3.539984 1.390552 -1.111291 18 1 0 3.690370 0.822690 -2.032720 19 1 0 3.551148 2.451250 -1.374660 20 1 0 4.398417 1.211076 -0.459666 21 6 0 4.316730 -1.419111 0.567080 22 1 0 4.184720 -2.490286 0.798001 23 1 0 4.617747 -1.356146 -0.478271 24 1 0 5.103710 -1.060505 1.233858 25 6 0 2.025285 -1.440848 -1.417624 26 1 0 2.293305 -0.851969 -2.297909 27 1 0 2.787714 -2.220124 -1.340259 28 6 0 0.658311 -2.109160 -1.658124 29 1 0 -0.110849 -1.337160 -1.737505 30 1 0 0.701884 -2.596294 -2.639298 31 6 0 -0.655431 -2.968883 0.316296 32 1 0 -0.853420 -3.808014 0.983247 33 6 0 0.289120 -3.146444 -0.623206 34 6 0 1.023978 -4.455669 -0.735607 35 1 0 2.112410 -4.327504 -0.703738 36 1 0 0.747333 -5.144295 0.064607 37 1 0 0.800914 -4.943097 -1.691349 38 6 0 -1.523166 -1.768447 0.545001 39 1 0 -1.473188 -1.489844 1.605663 40 1 0 -1.172703 -0.899114 -0.019132 41 6 0 -3.001628 -2.003328 0.166578 42 1 0 -3.054462 -2.256804 -0.896245 43 1 0 -3.385370 -2.867896 0.720382 44 6 0 -3.835324 -0.778260 0.457709 45 6 0 -4.042561 0.120161 -0.518318 46 1 0 -3.633875 -0.089840 -1.505246 47 6 0 -4.333528 -0.652963 1.867818 48 1 0 -5.095084 -1.415096 2.067206 49 1 0 -3.524202 -0.828505 2.584322 50 1 0 -4.766121 0.321444 2.093410 51 6 0 -4.754577 1.416777 -0.400477 52 1 0 -5.410900 1.600655 -1.250525 53 1 0 -5.326354 1.521459 0.518427 54 17 0 -3.571285 2.806137 -0.414486 55 7 0 2.348878 5.096340 -0.177849 56 1 0 2.936368 5.586287 0.488941 57 1 0 2.643295 5.406828 -1.097907 58 1 0 1.407194 5.450507 -0.044365 59 1 0 2.196954 2.874291 0.684359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2402262 0.1578563 0.1116309 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.7647969712 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000165 -0.000098 -0.000003 Rot= 1.000000 -0.000083 -0.000032 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) = -1298.96957892 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 0.11082948D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87926315D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002460 -0.000004757 -0.000002381 2 6 0.000009145 -0.000000595 0.000013180 3 6 0.000006646 0.000001018 -0.000006210 4 6 0.000003439 0.000000799 0.000009024 5 6 0.000006130 -0.000001644 -0.000007199 6 6 -0.000003088 -0.000002446 0.000011018 7 1 0.000011983 0.000000030 -0.000002718 8 1 0.000020103 0.000004355 -0.000004951 9 1 -0.000010444 0.000008117 -0.000011433 10 1 0.000000753 -0.000000786 0.000000429 11 1 -0.000016685 -0.000004019 0.000002482 12 1 0.000013551 0.000000948 -0.000001837 13 6 -0.000002793 -0.000003411 0.000008987 14 1 -0.000001213 -0.000008447 0.000002310 15 1 0.000000113 -0.000000437 0.000000237 16 1 0.000006365 0.000001157 -0.000001017 17 6 -0.000007648 0.000005694 0.000003901 18 1 -0.000000844 -0.000000373 -0.000000757 19 1 -0.000001420 -0.000009388 0.000003262 20 1 -0.000007853 0.000002158 -0.000004189 21 6 0.000009262 -0.000001143 -0.000001625 22 1 0.000004428 0.000019053 -0.000006447 23 1 -0.000002544 -0.000003084 0.000011575 24 1 -0.000017272 -0.000004239 -0.000012636 25 6 0.000004079 -0.000004458 0.000001627 26 1 -0.000000664 -0.000001942 0.000002858 27 1 -0.000001660 0.000001971 0.000000456 28 6 0.000001708 -0.000000958 0.000001750 29 1 0.000001210 -0.000001140 0.000000531 30 1 0.000000080 -0.000000589 -0.000000372 31 6 -0.000001838 -0.000000904 -0.000002366 32 1 0.000000023 0.000000720 -0.000001069 33 6 -0.000001153 -0.000000292 -0.000000190 34 6 -0.000001404 -0.000003230 0.000000753 35 1 -0.000003598 -0.000000685 0.000000136 36 1 0.000000278 0.000001350 -0.000002283 37 1 0.000000263 -0.000000166 0.000000607 38 6 -0.000001044 0.000000903 -0.000002586 39 1 -0.000000155 0.000000183 0.000000155 40 1 -0.000000476 -0.000001243 0.000000726 41 6 -0.000000527 0.000001829 -0.000002408 42 1 0.000000009 0.000000062 -0.000000525 43 1 0.000000218 0.000000789 -0.000000717 44 6 0.000000010 0.000003033 -0.000002012 45 6 0.000001137 0.000003772 -0.000001443 46 1 0.000000333 0.000000168 -0.000000586 47 6 -0.000000606 0.000002095 -0.000001955 48 1 0.000000236 0.000000568 -0.000000388 49 1 0.000000073 0.000000073 -0.000000009 50 1 -0.000000178 0.000000578 0.000000060 51 6 0.000001707 0.000004618 -0.000000668 52 1 -0.000000049 0.000000504 -0.000000433 53 1 -0.000000022 0.000000499 0.000000167 54 17 0.000006882 0.000010665 0.000001617 55 7 -0.000003197 -0.000013666 0.000024910 56 1 -0.000001966 -0.000002705 -0.000002681 57 1 0.000007190 0.000007809 -0.000023956 58 1 -0.000022462 0.000003828 0.000002984 59 1 -0.000002090 -0.000012600 0.000004306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024910 RMS 0.000005988 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 = 0.19051 NET REACTION COORDINATE UP TO THIS POINT = 1.55750 # 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 2.194827 1.074834 -0.454339 2 6 0 2.020221 -0.565573 -0.155483 3 6 0 3.023557 -0.795452 0.852918 4 6 0 2.789510 -0.235114 2.183242 5 6 0 2.957566 1.318833 1.972088 6 6 0 2.024352 1.801916 0.881528 7 1 0 1.035507 -0.581166 0.320656 8 1 0 1.766018 -0.413097 2.521221 9 1 0 3.504033 -0.591828 2.926752 10 1 0 2.733454 1.785266 2.934517 11 1 0 4.003107 1.545683 1.745519 12 1 0 0.985205 1.700563 1.216395 13 6 0 1.053157 1.455236 -1.395370 14 1 0 1.104900 2.535852 -1.558484 15 1 0 1.131849 0.972098 -2.370801 16 1 0 0.073994 1.230852 -0.965907 17 6 0 3.535868 1.391653 -1.111630 18 1 0 3.686060 0.824606 -2.033589 19 1 0 3.543699 2.452482 -1.374573 20 1 0 4.396003 1.214212 -0.461712 21 6 0 4.323588 -1.415787 0.563232 22 1 0 4.195409 -2.487100 0.795572 23 1 0 4.621189 -1.352919 -0.483080 24 1 0 5.111556 -1.054364 1.227285 25 6 0 2.027439 -1.443947 -1.415404 26 1 0 2.297648 -0.855549 -2.295369 27 1 0 2.788306 -2.224676 -1.337098 28 6 0 0.659606 -2.109948 -1.657432 29 1 0 -0.108386 -1.336826 -1.736899 30 1 0 0.703255 -2.596503 -2.638891 31 6 0 -0.657377 -2.969347 0.315000 32 1 0 -0.857094 -3.808690 0.981166 33 6 0 0.288007 -3.147425 -0.623547 34 6 0 1.021427 -4.457457 -0.735915 35 1 0 2.109958 -4.330682 -0.702069 36 1 0 0.742615 -5.146424 0.063246 37 1 0 0.799335 -4.943777 -1.692449 38 6 0 -1.523896 -1.768032 0.543703 39 1 0 -1.474267 -1.490012 1.604534 40 1 0 -1.172043 -0.898830 -0.019761 41 6 0 -3.002358 -2.001170 0.164251 42 1 0 -3.054843 -2.253759 -0.898800 43 1 0 -3.387206 -2.865831 0.717149 44 6 0 -3.835186 -0.775642 0.455905 45 6 0 -4.041638 0.123489 -0.519638 46 1 0 -3.632862 -0.086169 -1.506599 47 6 0 -4.333665 -0.650845 1.865965 48 1 0 -5.095912 -1.412470 2.064654 49 1 0 -3.524680 -0.827529 2.582571 50 1 0 -4.765498 0.323779 2.092079 51 6 0 -4.753046 1.420384 -0.401197 52 1 0 -5.409064 1.605078 -1.251304 53 1 0 -5.325016 1.524781 0.517619 54 17 0 -3.569145 2.809246 -0.414060 55 7 0 2.335725 5.093729 -0.177237 56 1 0 2.922203 5.585816 0.488879 57 1 0 2.627839 5.405505 -1.097664 58 1 0 1.392787 5.444298 -0.042543 59 1 0 2.191712 2.871607 0.686331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2403127 0.1578713 0.1116344 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.8092354685 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.65D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000181 -0.000099 -0.000003 Rot= 1.000000 -0.000070 -0.000023 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) = -1298.96958084 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 0.11041570D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87900594D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001914 -0.000004209 -0.000001057 2 6 0.000006444 -0.000002077 0.000008845 3 6 0.000006123 -0.000000493 -0.000005056 4 6 0.000007361 -0.000000483 0.000003470 5 6 0.000003442 -0.000000269 -0.000004666 6 6 -0.000002312 -0.000002629 0.000007668 7 1 0.000006588 -0.000000208 -0.000000861 8 1 0.000008285 0.000000928 -0.000000895 9 1 -0.000003662 0.000003751 -0.000005718 10 1 0.000000012 0.000000063 0.000000141 11 1 -0.000008004 -0.000001115 0.000000488 12 1 0.000007071 -0.000000018 -0.000000384 13 6 -0.000003698 -0.000005721 0.000008021 14 1 -0.000001124 -0.000004435 0.000001519 15 1 0.000000255 -0.000000217 0.000001119 16 1 0.000004332 0.000000564 -0.000000609 17 6 -0.000006168 0.000003456 0.000003021 18 1 -0.000000537 -0.000000386 -0.000000232 19 1 -0.000001359 -0.000005168 0.000002150 20 1 -0.000005411 0.000001685 -0.000003382 21 6 0.000004090 0.000003551 -0.000005861 22 1 0.000001844 0.000003727 -0.000001139 23 1 -0.000001520 -0.000000464 0.000001775 24 1 -0.000001737 0.000001497 -0.000002223 25 6 0.000003623 -0.000003923 0.000002627 26 1 -0.000000163 -0.000000770 0.000001237 27 1 -0.000000542 0.000000531 0.000000605 28 6 0.000001164 -0.000001147 0.000001567 29 1 0.000000570 -0.000000471 0.000000206 30 1 -0.000000101 -0.000000618 -0.000000582 31 6 -0.000001606 -0.000000927 -0.000002543 32 1 0.000000007 0.000000391 -0.000000718 33 6 -0.000001657 -0.000000807 0.000000480 34 6 -0.000001729 -0.000002658 0.000000772 35 1 -0.000002525 -0.000000399 0.000000277 36 1 0.000000079 0.000000668 -0.000001355 37 1 -0.000000030 -0.000000379 -0.000000005 38 6 -0.000001088 0.000001015 -0.000002516 39 1 -0.000000144 0.000000200 0.000000120 40 1 -0.000000510 -0.000001142 0.000000739 41 6 -0.000000434 0.000001933 -0.000002563 42 1 0.000000068 0.000000047 -0.000000369 43 1 0.000000289 0.000000851 -0.000000748 44 6 0.000000114 0.000003203 -0.000002247 45 6 0.000001389 0.000003908 -0.000001652 46 1 0.000000324 0.000000144 -0.000000481 47 6 -0.000000678 0.000002241 -0.000002130 48 1 0.000000346 0.000000652 -0.000000405 49 1 -0.000000142 0.000000095 -0.000000162 50 1 -0.000000127 0.000000376 0.000000019 51 6 0.000001919 0.000004719 -0.000000936 52 1 0.000000031 0.000000464 -0.000000393 53 1 0.000000029 0.000000456 0.000000081 54 17 0.000008002 0.000011326 0.000001294 55 7 -0.000040929 0.000018761 -0.000015143 56 1 -0.000011006 -0.000003598 -0.000004033 57 1 -0.000011147 -0.000009809 0.000024524 58 1 0.000040093 -0.000010626 -0.000004137 59 1 -0.000001892 -0.000006036 0.000002437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040929 RMS 0.000006033 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 = 0.19043 NET REACTION COORDINATE UP TO THIS POINT = 1.74793 # 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 2.192503 1.072252 -0.452280 2 6 0 2.022812 -0.568830 -0.153119 3 6 0 3.029586 -0.795533 0.852501 4 6 0 2.797471 -0.235970 2.183532 5 6 0 2.959466 1.318626 1.972469 6 6 0 2.022334 1.798719 0.883929 7 1 0 1.039322 -0.587247 0.325489 8 1 0 1.775537 -0.417649 2.524364 9 1 0 3.515309 -0.590419 2.924963 10 1 0 2.735671 1.784036 2.935462 11 1 0 4.003736 1.549243 1.743795 12 1 0 0.984199 1.693968 1.220909 13 6 0 1.048357 1.449521 -1.391519 14 1 0 1.097322 2.530191 -1.555187 15 1 0 1.126619 0.966088 -2.366841 16 1 0 0.070438 1.223121 -0.960308 17 6 0 3.531546 1.392918 -1.111827 18 1 0 3.681658 0.826660 -2.034278 19 1 0 3.535932 2.453868 -1.374384 20 1 0 4.393370 1.217641 -0.463566 21 6 0 4.330615 -1.412082 0.559170 22 1 0 4.206708 -2.483474 0.793678 23 1 0 4.624403 -1.349762 -0.488262 24 1 0 5.119742 -1.047183 1.220047 25 6 0 2.029485 -1.447044 -1.413150 26 1 0 2.301841 -0.859118 -2.292802 27 1 0 2.788802 -2.229216 -1.333927 28 6 0 0.660802 -2.110771 -1.656647 29 1 0 -0.106050 -1.336554 -1.736178 30 1 0 0.704501 -2.596763 -2.638383 31 6 0 -0.659307 -2.969850 0.313860 32 1 0 -0.860692 -3.809390 0.979274 33 6 0 0.286883 -3.148431 -0.623758 34 6 0 1.018936 -4.459230 -0.736076 35 1 0 2.107554 -4.333779 -0.700274 36 1 0 0.738012 -5.148527 0.062057 37 1 0 0.797827 -4.944482 -1.693383 38 6 0 -1.524648 -1.767683 0.542548 39 1 0 -1.475446 -1.490278 1.603559 40 1 0 -1.171383 -0.898589 -0.020195 41 6 0 -3.003077 -1.999083 0.161954 42 1 0 -3.055125 -2.250805 -0.901324 43 1 0 -3.389077 -2.863826 0.713929 44 6 0 -3.835054 -0.773087 0.454039 45 6 0 -4.040609 0.126750 -0.521047 46 1 0 -3.631646 -0.082585 -1.507999 47 6 0 -4.333945 -0.648772 1.864001 48 1 0 -5.096879 -1.409906 2.061935 49 1 0 -3.525365 -0.826562 2.580786 50 1 0 -4.765066 0.326059 2.090575 51 6 0 -4.751394 1.423938 -0.402093 52 1 0 -5.407031 1.609442 -1.252318 53 1 0 -5.323629 1.528081 0.516586 54 17 0 -3.566856 2.812279 -0.413743 55 7 0 2.323049 5.090947 -0.176666 56 1 0 2.907198 5.584884 0.490122 57 1 0 2.615597 5.403156 -1.096726 58 1 0 1.379056 5.438993 -0.043427 59 1 0 2.185853 2.868956 0.688401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2404050 0.1578893 0.1116398 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.8615691913 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000177 -0.000097 -0.000005 Rot= 1.000000 -0.000059 -0.000016 0.000003 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) = -1298.96958284 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10966260D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87874538D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002841 -0.000005201 -0.000001549 2 6 0.000010573 -0.000001039 0.000014566 3 6 0.000008666 0.000001690 -0.000005471 4 6 0.000002892 0.000000468 0.000010716 5 6 0.000007341 -0.000002235 -0.000006958 6 6 -0.000003357 -0.000002973 0.000011632 7 1 0.000012785 -0.000000192 -0.000002887 8 1 0.000023870 0.000005263 -0.000006492 9 1 -0.000012566 0.000009398 -0.000013245 10 1 0.000001125 -0.000001186 0.000000379 11 1 -0.000018393 -0.000004671 0.000003051 12 1 0.000014332 0.000001029 -0.000002087 13 6 -0.000003557 -0.000003780 0.000009179 14 1 -0.000001176 -0.000008432 0.000002257 15 1 -0.000000141 -0.000000531 -0.000000129 16 1 0.000006134 0.000000958 -0.000000890 17 6 -0.000008170 0.000006094 0.000003819 18 1 -0.000000847 -0.000000270 -0.000000800 19 1 -0.000001386 -0.000009532 0.000003206 20 1 -0.000007757 0.000002193 -0.000004049 21 6 0.000015465 -0.000003511 0.000000847 22 1 0.000005901 0.000028614 -0.000009866 23 1 -0.000003073 -0.000004610 0.000018133 24 1 -0.000027808 -0.000008771 -0.000019755 25 6 0.000003972 -0.000004625 0.000002775 26 1 -0.000000404 -0.000001214 0.000001921 27 1 -0.000000905 0.000001547 0.000000624 28 6 0.000001533 -0.000001013 0.000001497 29 1 0.000000904 -0.000000961 0.000000360 30 1 0.000000031 -0.000000453 -0.000000314 31 6 -0.000002136 -0.000000703 -0.000001918 32 1 -0.000000187 0.000000105 -0.000000498 33 6 -0.000001201 -0.000000693 0.000000079 34 6 -0.000002128 -0.000003107 0.000000902 35 1 -0.000002384 -0.000000529 0.000000181 36 1 0.000000014 0.000000560 -0.000001402 37 1 0.000000045 -0.000000222 0.000000322 38 6 -0.000001141 0.000001019 -0.000002297 39 1 -0.000000203 0.000000121 -0.000000089 40 1 -0.000000519 -0.000001284 0.000000817 41 6 -0.000000454 0.000001913 -0.000002631 42 1 0.000000048 0.000000089 -0.000000416 43 1 0.000000241 0.000000869 -0.000000824 44 6 0.000000065 0.000003462 -0.000002510 45 6 0.000001578 0.000003879 -0.000001627 46 1 0.000000366 0.000000189 -0.000000506 47 6 -0.000000774 0.000002226 -0.000002574 48 1 0.000000215 0.000000574 -0.000000482 49 1 0.000000075 0.000000082 -0.000000035 50 1 -0.000000248 0.000000770 0.000000069 51 6 0.000002181 0.000004981 -0.000001178 52 1 0.000000095 0.000000526 -0.000000366 53 1 0.000000067 0.000000533 0.000000066 54 17 0.000008714 0.000011325 0.000000924 55 7 -0.000000615 -0.000016913 0.000036364 56 1 -0.000002997 -0.000004515 -0.000005658 57 1 0.000010104 0.000011626 -0.000032987 58 1 -0.000029953 0.000004590 0.000003214 59 1 -0.000002013 -0.000013525 0.000004591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036364 RMS 0.000007720 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 = 0.19050 NET REACTION COORDINATE UP TO THIS POINT = 1.93843 # 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 2.190456 1.069751 -0.450275 2 6 0 2.025336 -0.571886 -0.150873 3 6 0 3.035222 -0.795773 0.852158 4 6 0 2.804978 -0.236888 2.183822 5 6 0 2.961706 1.318190 1.972815 6 6 0 2.020884 1.795628 0.886307 7 1 0 1.043020 -0.592919 0.330034 8 1 0 1.784502 -0.421688 2.527229 9 1 0 3.525721 -0.589340 2.923343 10 1 0 2.738489 1.782703 2.936373 11 1 0 4.004758 1.552041 1.742029 12 1 0 0.983766 1.687869 1.225407 13 6 0 1.043879 1.444207 -1.387620 14 1 0 1.090312 2.524907 -1.551777 15 1 0 1.121524 0.960514 -2.362871 16 1 0 0.067194 1.215992 -0.954608 17 6 0 3.527509 1.393968 -1.112137 18 1 0 3.677369 0.828486 -2.035102 19 1 0 3.528683 2.455020 -1.374283 20 1 0 4.390987 1.220657 -0.465567 21 6 0 4.336981 -1.409052 0.555393 22 1 0 4.216460 -2.480628 0.790464 23 1 0 4.627730 -1.346329 -0.492817 24 1 0 5.126902 -1.042055 1.213995 25 6 0 2.031445 -1.449946 -1.411008 26 1 0 2.305667 -0.862433 -2.290379 27 1 0 2.789388 -2.233388 -1.331026 28 6 0 0.661998 -2.111624 -1.655792 29 1 0 -0.103809 -1.336415 -1.735416 30 1 0 0.705747 -2.597140 -2.637763 31 6 0 -0.661063 -2.970306 0.312923 32 1 0 -0.864048 -3.810006 0.977647 33 6 0 0.285909 -3.149404 -0.623793 34 6 0 1.016650 -4.460940 -0.736013 35 1 0 2.105348 -4.336755 -0.698411 36 1 0 0.733749 -5.150502 0.061185 37 1 0 0.796444 -4.945231 -1.694014 38 6 0 -1.525282 -1.767314 0.541533 39 1 0 -1.476584 -1.490523 1.602725 40 1 0 -1.170588 -0.898322 -0.020463 41 6 0 -3.003648 -1.996989 0.159694 42 1 0 -3.055182 -2.247849 -0.903815 43 1 0 -3.390840 -2.861808 0.710721 44 6 0 -3.834793 -0.770519 0.452140 45 6 0 -4.039390 0.130007 -0.522514 46 1 0 -3.630183 -0.079016 -1.509429 47 6 0 -4.334185 -0.646663 1.861970 48 1 0 -5.097855 -1.407269 2.059098 49 1 0 -3.526067 -0.825591 2.578989 50 1 0 -4.764566 0.328397 2.088974 51 6 0 -4.749561 1.427490 -0.403107 52 1 0 -5.404778 1.613787 -1.253483 53 1 0 -5.322103 1.531403 0.515406 54 17 0 -3.564387 2.815310 -0.413525 55 7 0 2.308990 5.088344 -0.176319 56 1 0 2.891830 5.584745 0.489797 57 1 0 2.598996 5.402125 -1.096759 58 1 0 1.363499 5.432146 -0.041809 59 1 0 2.180926 2.866311 0.690472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2404947 0.1579188 0.1116509 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2060.9366106605 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000201 -0.000100 -0.000005 Rot= 1.000000 -0.000050 -0.000011 -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) = -1298.96958491 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 0.10892509D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87856216D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001605 -0.000003341 -0.000000582 2 6 0.000002583 -0.000002806 0.000005973 3 6 0.000003501 -0.000001903 -0.000005638 4 6 0.000010876 -0.000001978 -0.000001644 5 6 0.000001255 0.000001963 -0.000003410 6 6 -0.000002240 -0.000002462 0.000006311 7 1 0.000003890 -0.000000086 -0.000000426 8 1 -0.000000777 -0.000001815 0.000002004 9 1 0.000001463 0.000000549 -0.000001429 10 1 -0.000000293 0.000000759 -0.000000680 11 1 -0.000002539 0.000000895 -0.000000602 12 1 0.000004294 -0.000000446 -0.000000195 13 6 -0.000004972 -0.000007403 0.000008542 14 1 -0.000000869 -0.000002387 0.000001387 15 1 0.000000243 -0.000000203 0.000001708 16 1 0.000004394 0.000000545 -0.000001079 17 6 -0.000005726 0.000002344 0.000003469 18 1 -0.000000544 -0.000000429 0.000000417 19 1 -0.000001238 -0.000003433 0.000001889 20 1 -0.000004881 0.000001556 -0.000003390 21 6 -0.000009501 0.000012264 -0.000014519 22 1 -0.000002378 -0.000021004 0.000007056 23 1 -0.000000891 0.000003611 -0.000012602 24 1 0.000024041 0.000012428 0.000015443 25 6 0.000002610 -0.000003029 0.000004187 26 1 0.000000480 0.000000883 -0.000000865 27 1 0.000001089 -0.000001398 0.000000777 28 6 0.000000413 -0.000001451 0.000001399 29 1 -0.000000193 0.000000248 -0.000000151 30 1 -0.000000262 -0.000000583 -0.000000718 31 6 -0.000001513 -0.000000872 -0.000002336 32 1 -0.000000056 -0.000000102 -0.000000172 33 6 -0.000002018 -0.000001481 0.000001106 34 6 -0.000002219 -0.000001842 0.000000770 35 1 -0.000000842 0.000000025 0.000000474 36 1 -0.000000245 -0.000000356 0.000000029 37 1 -0.000000450 -0.000000616 -0.000000808 38 6 -0.000001201 0.000001097 -0.000002190 39 1 -0.000000165 0.000000183 -0.000000047 40 1 -0.000000500 -0.000001099 0.000000807 41 6 -0.000000258 0.000001982 -0.000002717 42 1 0.000000159 0.000000033 -0.000000107 43 1 0.000000393 0.000000972 -0.000000827 44 6 0.000000279 0.000003436 -0.000002650 45 6 0.000001875 0.000003955 -0.000001872 46 1 0.000000321 0.000000111 -0.000000328 47 6 -0.000000834 0.000002344 -0.000002452 48 1 0.000000533 0.000000808 -0.000000455 49 1 -0.000000464 0.000000146 -0.000000417 50 1 -0.000000064 0.000000132 -0.000000024 51 6 0.000002375 0.000004845 -0.000001439 52 1 0.000000168 0.000000398 -0.000000310 53 1 0.000000109 0.000000405 -0.000000044 54 17 0.000009992 0.000011920 0.000000636 55 7 -0.000059474 0.000032070 -0.000029984 56 1 -0.000015530 -0.000004280 -0.000003982 57 1 -0.000018282 -0.000016777 0.000041628 58 1 0.000067318 -0.000016865 -0.000006683 59 1 -0.000001629 -0.000002454 0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067318 RMS 0.000009545 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 = 0.19026 NET REACTION COORDINATE UP TO THIS POINT = 2.12869 # 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 2.188059 1.067275 -0.448166 2 6 0 2.027732 -0.575065 -0.148550 3 6 0 3.041125 -0.795739 0.851596 4 6 0 2.812877 -0.237723 2.184027 5 6 0 2.963326 1.318035 1.973290 6 6 0 2.018656 1.792466 0.888774 7 1 0 1.046680 -0.598854 0.334859 8 1 0 1.794029 -0.426426 2.530381 9 1 0 3.537059 -0.587882 2.921355 10 1 0 2.740281 1.781429 2.937420 11 1 0 4.005083 1.555805 1.740515 12 1 0 0.982548 1.681235 1.229887 13 6 0 1.039143 1.438688 -1.383809 14 1 0 1.082806 2.519465 -1.548315 15 1 0 1.116513 0.954863 -2.359015 16 1 0 0.063660 1.208382 -0.949230 17 6 0 3.523166 1.395291 -1.112132 18 1 0 3.673020 0.830548 -2.035545 19 1 0 3.520938 2.456438 -1.373923 20 1 0 4.388248 1.224164 -0.467135 21 6 0 4.343975 -1.404980 0.551079 22 1 0 4.228335 -2.476509 0.789571 23 1 0 4.630341 -1.343603 -0.498482 24 1 0 5.135313 -1.033458 1.205809 25 6 0 2.033201 -1.452925 -1.408817 26 1 0 2.309350 -0.865832 -2.287906 27 1 0 2.789689 -2.237726 -1.328056 28 6 0 0.662949 -2.112486 -1.654849 29 1 0 -0.101813 -1.336275 -1.734476 30 1 0 0.706670 -2.597493 -2.637075 31 6 0 -0.662903 -2.970857 0.312136 32 1 0 -0.867400 -3.810723 0.976183 33 6 0 0.284794 -3.150421 -0.623736 34 6 0 1.014325 -4.462632 -0.735890 35 1 0 2.103089 -4.339624 -0.696433 36 1 0 0.729475 -5.152502 0.060348 37 1 0 0.795085 -4.945952 -1.694607 38 6 0 -1.526039 -1.767078 0.540710 39 1 0 -1.477922 -1.490975 1.602105 40 1 0 -1.169898 -0.898141 -0.020449 41 6 0 -3.004304 -1.995034 0.157498 42 1 0 -3.055223 -2.245056 -0.906237 43 1 0 -3.392737 -2.859915 0.707560 44 6 0 -3.834635 -0.768080 0.450200 45 6 0 -4.038128 0.133134 -0.524054 46 1 0 -3.628562 -0.075606 -1.510880 47 6 0 -4.334690 -0.644663 1.859836 48 1 0 -5.099056 -1.404791 2.056106 49 1 0 -3.527100 -0.824643 2.577182 50 1 0 -4.764430 0.330596 2.087189 51 6 0 -4.747651 1.430938 -0.404302 52 1 0 -5.402353 1.618028 -1.254900 53 1 0 -5.320589 1.534661 0.513984 54 17 0 -3.561788 2.818193 -0.413399 55 7 0 2.296311 5.085442 -0.175849 56 1 0 2.876732 5.583493 0.491130 57 1 0 2.587321 5.399267 -1.095820 58 1 0 1.349989 5.427250 -0.043297 59 1 0 2.174794 2.863704 0.692680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2405940 0.1579455 0.1116614 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.0076615754 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000182 -0.000091 -0.000004 Rot= 1.000000 -0.000041 -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) = -1298.96958697 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 0.10776591D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87836372D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003821 -0.000006540 -0.000000230 2 6 0.000017268 -0.000001306 0.000019438 3 6 0.000016491 0.000004366 -0.000002768 4 6 -0.000001938 0.000000951 0.000018397 5 6 0.000011707 -0.000005676 -0.000007057 6 6 -0.000003706 -0.000003932 0.000013416 7 1 0.000016405 -0.000000832 -0.000003557 8 1 0.000039108 0.000009478 -0.000012246 9 1 -0.000021298 0.000014674 -0.000020379 10 1 0.000002145 -0.000002607 0.000000963 11 1 -0.000026009 -0.000007593 0.000005128 12 1 0.000017630 0.000001533 -0.000002733 13 6 -0.000003975 -0.000002675 0.000008811 14 1 -0.000001133 -0.000009701 0.000002124 15 1 -0.000000664 -0.000000671 -0.000001478 16 1 0.000005347 0.000000502 -0.000000296 17 6 -0.000009377 0.000007653 0.000003016 18 1 -0.000000854 -0.000000041 -0.000001400 19 1 -0.000001311 -0.000010719 0.000003159 20 1 -0.000007516 0.000002257 -0.000003509 21 6 0.000044777 -0.000018829 0.000016302 22 1 0.000013438 0.000077570 -0.000026717 23 1 -0.000004799 -0.000012672 0.000048974 24 1 -0.000080437 -0.000031696 -0.000055131 25 6 0.000004295 -0.000005774 0.000003206 26 1 -0.000000556 -0.000001361 0.000002003 27 1 -0.000001080 0.000002774 0.000000666 28 6 0.000001815 -0.000000603 0.000001031 29 1 0.000001000 -0.000001235 0.000000334 30 1 0.000000107 -0.000000129 -0.000000046 31 6 -0.000002908 -0.000000334 -0.000000793 32 1 -0.000000490 -0.000000563 0.000000148 33 6 -0.000000692 -0.000000795 -0.000000190 34 6 -0.000002781 -0.000003725 0.000001128 35 1 -0.000001842 -0.000000672 -0.000000024 36 1 0.000000009 0.000000337 -0.000001285 37 1 0.000000215 0.000000054 0.000000859 38 6 -0.000001256 0.000001102 -0.000001735 39 1 -0.000000306 -0.000000017 -0.000000501 40 1 -0.000000560 -0.000001382 0.000000949 41 6 -0.000000392 0.000001820 -0.000002625 42 1 0.000000086 0.000000101 -0.000000288 43 1 0.000000293 0.000000997 -0.000000966 44 6 0.000000026 0.000003868 -0.000002930 45 6 0.000002000 0.000003683 -0.000001560 46 1 0.000000394 0.000000185 -0.000000436 47 6 -0.000000956 0.000002162 -0.000003280 48 1 0.000000084 0.000000445 -0.000000566 49 1 0.000000279 0.000000047 0.000000101 50 1 -0.000000418 0.000001224 0.000000131 51 6 0.000002645 0.000005263 -0.000001645 52 1 0.000000258 0.000000516 -0.000000247 53 1 0.000000139 0.000000577 0.000000003 54 17 0.000010340 0.000011257 0.000000264 55 7 0.000022361 -0.000035565 0.000050429 56 1 0.000003301 -0.000002647 -0.000006349 57 1 0.000018783 0.000020191 -0.000051044 58 1 -0.000069719 0.000012749 0.000007515 59 1 -0.000001949 -0.000018044 0.000005518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080437 RMS 0.000015570 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 = 0.19004 NET REACTION COORDINATE UP TO THIS POINT = 2.31873 # 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 2.186162 1.064988 -0.446222 2 6 0 2.030120 -0.577753 -0.146473 3 6 0 3.046214 -0.796122 0.851329 4 6 0 2.819782 -0.238670 2.184298 5 6 0 2.965914 1.317384 1.973563 6 6 0 2.017731 1.789568 0.891162 7 1 0 1.050185 -0.603992 0.339057 8 1 0 1.802270 -0.429786 2.532904 9 1 0 3.546381 -0.587156 2.919912 10 1 0 2.743826 1.780008 2.938283 11 1 0 4.006507 1.557765 1.738591 12 1 0 0.982663 1.675708 1.234465 13 6 0 1.034792 1.433947 -1.379782 14 1 0 1.076109 2.514742 -1.544661 15 1 0 1.111305 0.949956 -2.354988 16 1 0 0.060564 1.201955 -0.943297 17 6 0 3.519250 1.396302 -1.112630 18 1 0 3.668662 0.832327 -2.036585 19 1 0 3.513991 2.457533 -1.373993 20 1 0 4.385990 1.226980 -0.469390 21 6 0 4.349345 -1.402917 0.547601 22 1 0 4.235463 -2.474885 0.783392 23 1 0 4.634092 -1.339121 -0.502099 24 1 0 5.140803 -1.032028 1.201799 25 6 0 2.035008 -1.455445 -1.406854 26 1 0 2.312571 -0.868653 -2.285709 27 1 0 2.790422 -2.241232 -1.325594 28 6 0 0.664133 -2.113335 -1.653884 29 1 0 -0.099750 -1.336305 -1.733630 30 1 0 0.707896 -2.597994 -2.636280 31 6 0 -0.664327 -2.971235 0.311557 32 1 0 -0.870270 -3.811208 0.975020 33 6 0 0.284089 -3.151306 -0.623485 34 6 0 1.012426 -4.464193 -0.735488 35 1 0 2.101258 -4.342335 -0.694520 36 1 0 0.725855 -5.154229 0.059977 37 1 0 0.793932 -4.946729 -1.694766 38 6 0 -1.526460 -1.766702 0.539978 39 1 0 -1.478966 -1.491211 1.601556 40 1 0 -1.168905 -0.897846 -0.020399 41 6 0 -3.004613 -1.993011 0.155381 42 1 0 -3.054897 -2.242217 -0.908578 43 1 0 -3.394268 -2.857951 0.704489 44 6 0 -3.834176 -0.765590 0.448300 45 6 0 -4.036622 0.136259 -0.525588 46 1 0 -3.626698 -0.072207 -1.512322 47 6 0 -4.334896 -0.642566 1.857739 48 1 0 -5.100053 -1.402127 2.053133 49 1 0 -3.527863 -0.823695 2.575422 50 1 0 -4.763885 0.332947 2.085437 51 6 0 -4.745561 1.434353 -0.405526 52 1 0 -5.399765 1.622181 -1.256345 53 1 0 -5.318889 1.537903 0.512537 54 17 0 -3.559074 2.821093 -0.413372 55 7 0 2.281101 5.082989 -0.175857 56 1 0 2.859156 5.584365 0.490749 57 1 0 2.569394 5.399151 -1.096053 58 1 0 1.332537 5.418892 -0.042288 59 1 0 2.170749 2.861159 0.694825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2406838 0.1579924 0.1116817 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.1228873141 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000230 -0.000103 -0.000009 Rot= 1.000000 -0.000035 -0.000004 -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) = -1298.96958895 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 0.10738094D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87825091D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000368 -0.000000289 -0.000002169 2 6 -0.000012853 -0.000003019 -0.000002906 3 6 -0.000012191 -0.000007607 -0.000011750 4 6 0.000022545 -0.000005380 -0.000018365 5 6 -0.000006596 0.000010241 -0.000002474 6 6 -0.000002353 -0.000001868 0.000004068 7 1 -0.000002299 0.000001546 -0.000000537 8 1 -0.000030994 -0.000010248 0.000012152 9 1 0.000017527 -0.000009757 0.000012356 10 1 -0.000001690 0.000003493 -0.000003238 11 1 0.000012199 0.000006496 -0.000003935 12 1 -0.000000994 -0.000000939 -0.000000358 13 6 -0.000007155 -0.000011200 0.000011472 14 1 -0.000000120 0.000000967 0.000001751 15 1 0.000001102 0.000000291 0.000004121 16 1 0.000007533 0.000002113 -0.000003570 17 6 -0.000005136 0.000000055 0.000006116 18 1 -0.000000662 -0.000000830 0.000002394 19 1 -0.000000592 -0.000001768 0.000002347 20 1 -0.000005916 0.000001461 -0.000004764 21 6 -0.000075602 0.000048431 -0.000052357 22 1 -0.000020241 -0.000129608 0.000043528 23 1 0.000001351 0.000021505 -0.000077255 24 1 0.000140005 0.000062908 0.000094564 25 6 0.000000349 -0.000000270 0.000006120 26 1 0.000001317 0.000003738 -0.000004173 27 1 0.000003649 -0.000005444 0.000000692 28 6 -0.000001038 -0.000002487 0.000001948 29 1 -0.000001460 0.000001316 -0.000000619 30 1 -0.000000554 -0.000000757 -0.000001117 31 6 -0.000000726 -0.000001343 -0.000002698 32 1 0.000000421 0.000000113 -0.000000043 33 6 -0.000002835 -0.000002580 0.000002267 34 6 -0.000002132 0.000000107 0.000000544 35 1 0.000001207 0.000001004 0.000000890 36 1 -0.000000463 -0.000001336 0.000001977 37 1 -0.000001122 -0.000001125 -0.000002481 38 6 -0.000001297 0.000000936 -0.000001929 39 1 -0.000000032 0.000000272 0.000000104 40 1 -0.000000468 -0.000000965 0.000000774 41 6 0.000000049 0.000002138 -0.000003048 42 1 0.000000279 -0.000000162 0.000000380 43 1 0.000000594 0.000000835 -0.000000589 44 6 0.000000656 0.000003278 -0.000002959 45 6 0.000002402 0.000004254 -0.000002511 46 1 0.000000162 -0.000000152 0.000000010 47 6 -0.000001003 0.000002476 -0.000002388 48 1 0.000001130 0.000001102 -0.000000291 49 1 -0.000001262 0.000000219 -0.000000963 50 1 0.000000258 -0.000000977 -0.000000071 51 6 0.000002795 0.000004691 -0.000002027 52 1 0.000000114 0.000000009 -0.000000171 53 1 0.000000098 0.000000060 -0.000000143 54 17 0.000012470 0.000013161 0.000000103 55 7 -0.000111052 0.000070991 -0.000028831 56 1 -0.000035587 -0.000016412 -0.000013887 57 1 -0.000030314 -0.000026531 0.000060120 58 1 0.000147696 -0.000034481 -0.000016557 59 1 -0.000000802 0.000007331 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147696 RMS 0.000026267 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 = 0.18855 NET REACTION COORDINATE UP TO THIS POINT = 2.50727 # 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 2.183959 1.062707 -0.444093 2 6 0 2.032118 -0.580864 -0.144327 3 6 0 3.051892 -0.795954 0.850385 4 6 0 2.827579 -0.239621 2.184290 5 6 0 2.967012 1.317236 1.974252 6 6 0 2.015298 1.786479 0.893645 7 1 0 1.053483 -0.609535 0.343718 8 1 0 1.811793 -0.435152 2.536082 9 1 0 3.557951 -0.585824 2.917456 10 1 0 2.744652 1.778554 2.939525 11 1 0 4.006341 1.561840 1.737676 12 1 0 0.981151 1.669089 1.238609 13 6 0 1.030698 1.428939 -1.376295 14 1 0 1.069437 2.509859 -1.541099 15 1 0 1.107315 0.945128 -2.351566 16 1 0 0.057494 1.194847 -0.938740 17 6 0 3.515356 1.397485 -1.112127 18 1 0 3.664896 0.834161 -2.036449 19 1 0 3.507024 2.458781 -1.373153 20 1 0 4.383430 1.230169 -0.470207 21 6 0 4.356549 -1.397905 0.542741 22 1 0 4.249823 -2.469362 0.787223 23 1 0 4.634750 -1.338801 -0.509285 24 1 0 5.150562 -1.018264 1.190333 25 6 0 2.036134 -1.458227 -1.404922 26 1 0 2.315335 -0.871762 -2.283525 27 1 0 2.790151 -2.245346 -1.323110 28 6 0 0.664473 -2.114156 -1.652832 29 1 0 -0.098496 -1.336237 -1.732403 30 1 0 0.708014 -2.598351 -2.635470 31 6 0 -0.666078 -2.971817 0.311269 32 1 0 -0.873214 -3.811914 0.974192 33 6 0 0.282848 -3.152275 -0.623151 34 6 0 1.010274 -4.465660 -0.735116 35 1 0 2.099137 -4.344705 -0.692379 36 1 0 0.721991 -5.156025 0.059451 37 1 0 0.792771 -4.947326 -1.695067 38 6 0 -1.527280 -1.766617 0.539694 39 1 0 -1.480520 -1.491917 1.601505 40 1 0 -1.168301 -0.897722 -0.019709 41 6 0 -3.005251 -1.991299 0.153493 42 1 0 -3.054719 -2.239741 -0.910683 43 1 0 -3.396208 -2.856275 0.701625 44 6 0 -3.834080 -0.763395 0.446426 45 6 0 -4.035284 0.139037 -0.527184 46 1 0 -3.624845 -0.069243 -1.513742 47 6 0 -4.335669 -0.640675 1.855584 48 1 0 -5.101494 -1.399782 2.050105 49 1 0 -3.529255 -0.822708 2.573724 50 1 0 -4.764117 0.335032 2.083451 51 6 0 -4.743592 1.437463 -0.407019 52 1 0 -5.397144 1.626001 -1.258182 53 1 0 -5.317460 1.540918 0.510715 54 17 0 -3.556410 2.823633 -0.413496 55 7 0 2.269036 5.080035 -0.175382 56 1 0 2.847031 5.582033 0.490642 57 1 0 2.556705 5.395441 -1.095875 58 1 0 1.320795 5.415697 -0.041694 59 1 0 2.164397 2.858659 0.697200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2407928 0.1580170 0.1116936 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.1916914757 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000158 -0.000071 0.000008 Rot= 1.000000 -0.000021 -0.000004 -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) = -1298.96959054 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 0.10653772D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87813624D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007652 -0.000011742 0.000008323 2 6 0.000042524 -0.000005706 0.000029185 3 6 0.000054469 0.000014027 0.000014301 4 6 -0.000014726 0.000001400 0.000041322 5 6 0.000024278 -0.000018477 -0.000002077 6 6 -0.000004850 -0.000005602 0.000013059 7 1 0.000018152 -0.000004045 -0.000001860 8 1 0.000079301 0.000021213 -0.000028404 9 1 -0.000045047 0.000028021 -0.000038682 10 1 0.000003844 -0.000006426 0.000003720 11 1 -0.000039687 -0.000013794 0.000009663 12 1 0.000018058 0.000002092 -0.000002640 13 6 -0.000007707 -0.000002352 0.000003702 14 1 -0.000000379 -0.000006530 -0.000000920 15 1 -0.000002141 -0.000000668 -0.000006276 16 1 -0.000003586 -0.000002578 0.000003186 17 6 -0.000011106 0.000009208 -0.000004009 18 1 0.000000256 0.000000656 -0.000003304 19 1 -0.000000585 -0.000004964 -0.000000074 20 1 0.000000670 0.000000996 0.000001817 21 6 0.000183293 -0.000082084 0.000082355 22 1 0.000043382 0.000281001 -0.000095346 23 1 -0.000009039 -0.000046823 0.000176018 24 1 -0.000302452 -0.000132048 -0.000203476 25 6 0.000005959 -0.000011120 0.000004103 26 1 -0.000001020 -0.000002289 0.000002221 27 1 -0.000002419 0.000007416 0.000000599 28 6 0.000003010 0.000001631 -0.000000719 29 1 0.000001037 -0.000001391 -0.000000012 30 1 0.000000043 0.000000803 0.000000237 31 6 -0.000005593 0.000000732 0.000001485 32 1 -0.000001303 -0.000002908 0.000002280 33 6 0.000000072 -0.000000869 -0.000001114 34 6 -0.000005003 -0.000006588 0.000001685 35 1 -0.000001333 -0.000001178 -0.000000963 36 1 0.000000586 0.000000325 -0.000001996 37 1 0.000001081 0.000000953 0.000002707 38 6 -0.000001779 0.000001450 -0.000000832 39 1 -0.000000498 -0.000000363 -0.000001403 40 1 -0.000000984 -0.000001727 0.000001296 41 6 -0.000000557 0.000001413 -0.000002524 42 1 0.000000011 -0.000000258 0.000000184 43 1 0.000000620 0.000001187 -0.000001036 44 6 -0.000000388 0.000004495 -0.000003413 45 6 0.000002298 0.000003650 -0.000001825 46 1 0.000000161 -0.000000213 -0.000000291 47 6 -0.000001650 0.000002152 -0.000004623 48 1 -0.000000275 -0.000000355 -0.000000290 49 1 0.000001022 -0.000000218 0.000000943 50 1 -0.000000900 0.000001982 0.000000491 51 6 0.000003108 0.000006175 -0.000002314 52 1 -0.000000006 0.000000054 0.000000018 53 1 -0.000000073 0.000000312 0.000000171 54 17 0.000012636 0.000012035 -0.000000326 55 7 0.000072314 -0.000088890 -0.000008541 56 1 0.000044196 0.000027819 0.000023481 57 1 0.000027044 0.000019344 -0.000038337 58 1 -0.000168977 0.000036095 0.000023618 59 1 -0.000001712 -0.000026433 0.000005456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302452 RMS 0.000047303 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 = 0.18575 NET REACTION COORDINATE UP TO THIS POINT = 2.69302 # 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 2.181631 1.060622 -0.442211 2 6 0 2.034792 -0.583201 -0.142166 3 6 0 3.057172 -0.796010 0.850289 4 6 0 2.834576 -0.240133 2.184602 5 6 0 2.969713 1.316947 1.974315 6 6 0 2.014157 1.783794 0.896016 7 1 0 1.057313 -0.614760 0.348115 8 1 0 1.820155 -0.437855 2.538480 9 1 0 3.567186 -0.584512 2.916176 10 1 0 2.748567 1.777506 2.940236 11 1 0 4.007784 1.564165 1.735278 12 1 0 0.981151 1.663626 1.243450 13 6 0 1.025479 1.423975 -1.372051 14 1 0 1.061371 2.504909 -1.537461 15 1 0 1.101077 0.939866 -2.347284 16 1 0 0.053730 1.187828 -0.932241 17 6 0 3.510753 1.399264 -1.113038 18 1 0 3.659945 0.836708 -2.037890 19 1 0 3.498793 2.460654 -1.373716 20 1 0 4.380722 1.234269 -0.473001 21 6 0 4.361570 -1.396289 0.539398 22 1 0 4.253900 -2.468747 0.774018 23 1 0 4.640943 -1.330216 -0.511403 24 1 0 5.154043 -1.022822 1.189983 25 6 0 2.038319 -1.460579 -1.402755 26 1 0 2.318999 -0.874531 -2.281188 27 1 0 2.791309 -2.248631 -1.320318 28 6 0 0.665993 -2.114799 -1.651666 29 1 0 -0.096042 -1.335999 -1.731327 30 1 0 0.709525 -2.598604 -2.634497 31 6 0 -0.667397 -2.972115 0.310771 32 1 0 -0.876067 -3.812419 0.972979 33 6 0 0.282336 -3.153000 -0.622762 34 6 0 1.008406 -4.467154 -0.734662 35 1 0 2.097365 -4.347542 -0.690290 36 1 0 0.718204 -5.157774 0.058997 37 1 0 0.791681 -4.947867 -1.695269 38 6 0 -1.527673 -1.766231 0.539113 39 1 0 -1.481536 -1.492163 1.601110 40 1 0 -1.167384 -0.897380 -0.019504 41 6 0 -3.005518 -1.989439 0.151583 42 1 0 -3.054340 -2.237153 -0.912794 43 1 0 -3.397604 -2.854465 0.698827 44 6 0 -3.833725 -0.761137 0.444616 45 6 0 -4.033939 0.141803 -0.528728 46 1 0 -3.623053 -0.066244 -1.515150 47 6 0 -4.336089 -0.638714 1.853528 48 1 0 -5.102743 -1.397221 2.047147 49 1 0 -3.530301 -0.821856 2.572088 50 1 0 -4.763794 0.337274 2.081623 51 6 0 -4.741769 1.440474 -0.408423 52 1 0 -5.394731 1.629657 -1.259896 53 1 0 -5.316129 1.543809 0.509016 54 17 0 -3.554023 2.826163 -0.413637 55 7 0 2.256052 5.077376 -0.175594 56 1 0 2.830163 5.583587 0.490868 57 1 0 2.542178 5.395110 -1.095869 58 1 0 1.304876 5.406199 -0.042441 59 1 0 2.160096 2.856297 0.699296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2408911 0.1580536 0.1117102 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.3093009998 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000238 -0.000108 -0.000021 Rot= 1.000000 -0.000021 -0.000005 -0.000019 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96959201 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 0.10659695D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87795305D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001554 0.000002605 -0.000015596 2 6 -0.000033487 0.000002750 0.000007475 3 6 -0.000056331 -0.000018366 -0.000046491 4 6 0.000040099 -0.000001777 -0.000029207 5 6 -0.000008571 0.000021339 -0.000016217 6 6 -0.000006198 -0.000010489 0.000021655 7 1 0.000016101 0.000010129 -0.000013337 8 1 -0.000045159 -0.000011446 0.000016939 9 1 0.000016681 -0.000010919 0.000015917 10 1 -0.000000926 0.000005456 -0.000006979 11 1 -0.000001910 0.000001923 -0.000002193 12 1 0.000020228 0.000005145 -0.000007377 13 6 -0.000010042 -0.000010302 0.000030828 14 1 0.000002400 -0.000016312 0.000007192 15 1 0.000004841 0.000003203 0.000006017 16 1 0.000030896 0.000013524 -0.000013042 17 6 -0.000018279 0.000013761 0.000018454 18 1 -0.000001302 -0.000002405 0.000002944 19 1 0.000002135 -0.000029461 0.000011292 20 1 -0.000026640 0.000003402 -0.000015607 21 6 -0.000267646 0.000127339 -0.000141419 22 1 -0.000061602 -0.000376013 0.000122367 23 1 0.000000085 0.000064232 -0.000228591 24 1 0.000412840 0.000188333 0.000285654 25 6 0.000002915 0.000000305 0.000003780 26 1 -0.000002815 0.000001554 0.000001454 27 1 -0.000000568 -0.000000724 -0.000001627 28 6 0.000001116 -0.000005925 0.000007682 29 1 0.000001752 -0.000004092 0.000000931 30 1 0.000000664 -0.000000559 -0.000000152 31 6 -0.000000375 -0.000004847 -0.000002687 32 1 0.000003885 0.000006813 -0.000004824 33 6 -0.000001735 -0.000002880 0.000002626 34 6 0.000002224 -0.000004163 0.000001781 35 1 -0.000008105 0.000000744 -0.000000537 36 1 0.000003999 0.000007733 -0.000005646 37 1 0.000001692 0.000000802 0.000002575 38 6 -0.000001434 -0.000000601 -0.000001744 39 1 0.000000831 0.000000683 0.000000191 40 1 -0.000000494 -0.000001838 0.000000247 41 6 -0.000000132 0.000003441 -0.000005654 42 1 0.000000307 -0.000001168 0.000001213 43 1 0.000001328 -0.000000711 0.000001097 44 6 0.000000909 0.000003553 -0.000004745 45 6 0.000003065 0.000006169 -0.000004971 46 1 -0.000000736 -0.000001530 0.000000843 47 6 -0.000001777 0.000002711 -0.000004199 48 1 0.000002584 0.000000694 0.000000930 49 1 -0.000001323 -0.000000203 -0.000000991 50 1 0.000000856 -0.000002770 0.000000778 51 6 0.000003162 0.000005827 -0.000003954 52 1 -0.000000991 -0.000001892 0.000000886 53 1 -0.000000491 -0.000001469 0.000000502 54 17 0.000016872 0.000019659 -0.000000115 55 7 -0.000153899 0.000097910 0.000059132 56 1 -0.000068107 -0.000048465 -0.000050316 57 1 -0.000019453 -0.000009948 0.000018219 58 1 0.000205079 -0.000043534 -0.000026909 59 1 0.000002537 0.000003074 0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412840 RMS 0.000064047 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 = 0.18099 NET REACTION COORDINATE UP TO THIS POINT = 2.87401 # 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 2.180123 1.058671 -0.440042 2 6 0 2.036084 -0.585841 -0.140350 3 6 0 3.061456 -0.796473 0.849338 4 6 0 2.841230 -0.241556 2.184555 5 6 0 2.972080 1.315922 1.974955 6 6 0 2.013556 1.781040 0.898680 7 1 0 1.059783 -0.618982 0.351970 8 1 0 1.828260 -0.442141 2.541283 9 1 0 3.576804 -0.584607 2.913880 10 1 0 2.751690 1.775582 2.941463 11 1 0 4.009084 1.565668 1.734049 12 1 0 0.981506 1.658633 1.247937 13 6 0 1.022180 1.420530 -1.367995 14 1 0 1.056566 2.501493 -1.533109 15 1 0 1.096990 0.936700 -2.343413 16 1 0 0.051453 1.183264 -0.926771 17 6 0 3.507509 1.399553 -1.112886 18 1 0 3.655860 0.837828 -2.038377 19 1 0 3.493502 2.460991 -1.372865 20 1 0 4.378788 1.235440 -0.474571 21 6 0 4.367141 -1.392523 0.534713 22 1 0 4.266771 -2.464622 0.779532 23 1 0 4.639124 -1.331809 -0.518951 24 1 0 5.163202 -1.009232 1.177980 25 6 0 2.038639 -1.462571 -1.401369 26 1 0 2.319913 -0.876414 -2.279522 27 1 0 2.790850 -2.251362 -1.319115 28 6 0 0.665969 -2.115777 -1.650671 29 1 0 -0.095622 -1.336608 -1.730336 30 1 0 0.709497 -2.599432 -2.633573 31 6 0 -0.668584 -2.972554 0.311007 32 1 0 -0.878037 -3.812739 0.973059 33 6 0 0.281469 -3.153904 -0.622075 34 6 0 1.007091 -4.468295 -0.733691 35 1 0 2.096005 -4.349107 -0.688283 36 1 0 0.715943 -5.158908 0.059564 37 1 0 0.791030 -4.948734 -1.694560 38 6 0 -1.528129 -1.766089 0.539054 39 1 0 -1.482829 -1.492606 1.601230 40 1 0 -1.166471 -0.897268 -0.018717 41 6 0 -3.005745 -1.987805 0.149834 42 1 0 -3.053665 -2.234843 -0.914742 43 1 0 -3.399121 -2.852837 0.696152 44 6 0 -3.833271 -0.759023 0.442747 45 6 0 -4.032339 0.144390 -0.530401 46 1 0 -3.620976 -0.063543 -1.516647 47 6 0 -4.336431 -0.636759 1.851391 48 1 0 -5.103843 -1.394697 2.044216 49 1 0 -3.531253 -0.820880 2.570377 50 1 0 -4.763442 0.339497 2.079631 51 6 0 -4.739664 1.443335 -0.410078 52 1 0 -5.392004 1.633094 -1.261899 53 1 0 -5.314570 1.546573 0.507029 54 17 0 -3.551394 2.828603 -0.414021 55 7 0 2.241660 5.075100 -0.175609 56 1 0 2.813536 5.582832 0.491403 57 1 0 2.527528 5.393768 -1.095592 58 1 0 1.289705 5.401110 -0.043234 59 1 0 2.156684 2.853895 0.701939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2409934 0.1580977 0.1117318 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.4268519606 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000166 -0.000059 0.000017 Rot= 1.000000 -0.000010 -0.000008 -0.000024 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96959427 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 0.10584397D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87796713D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006650 -0.000012475 0.000021099 2 6 0.000037374 -0.000018354 -0.000003965 3 6 0.000100217 0.000014560 0.000044475 4 6 0.000009547 -0.000022793 0.000008797 5 6 0.000009158 -0.000007151 0.000013486 6 6 -0.000001844 -0.000000600 -0.000008507 7 1 -0.000024008 -0.000008181 0.000011907 8 1 0.000009871 0.000001216 -0.000008814 9 1 -0.000008897 0.000001086 -0.000008780 10 1 -0.000004073 0.000000987 -0.000001104 11 1 0.000018632 0.000007089 -0.000001081 12 1 -0.000023963 -0.000004439 0.000002816 13 6 -0.000019759 -0.000028057 -0.000000687 14 1 0.000002859 0.000031938 -0.000008777 15 1 0.000000828 0.000000921 -0.000001091 16 1 -0.000019631 -0.000007217 0.000003322 17 6 -0.000004248 -0.000013935 -0.000012974 18 1 0.000001937 0.000000040 0.000005955 19 1 0.000003022 0.000034090 -0.000007961 20 1 0.000023716 -0.000002357 0.000010261 21 6 0.000304993 -0.000075838 0.000086116 22 1 0.000045158 0.000349964 -0.000106424 23 1 -0.000007910 -0.000072547 0.000240707 24 1 -0.000410042 -0.000184165 -0.000269579 25 6 -0.000003427 -0.000008222 0.000015324 26 1 0.000004160 0.000010863 -0.000015253 27 1 0.000010609 -0.000008964 0.000001624 28 6 -0.000003283 0.000000580 -0.000003602 29 1 -0.000010175 0.000010593 -0.000004109 30 1 -0.000003769 -0.000000731 -0.000003053 31 6 -0.000004991 0.000002296 -0.000001021 32 1 -0.000002225 -0.000010731 0.000009202 33 6 -0.000006304 -0.000003975 0.000002368 34 6 -0.000013306 0.000003546 0.000000045 35 1 0.000019971 0.000004186 0.000001061 36 1 -0.000004125 -0.000015217 0.000015249 37 1 -0.000004111 -0.000003244 -0.000010472 38 6 -0.000003082 0.000001655 -0.000000954 39 1 -0.000000225 -0.000000359 0.000000187 40 1 -0.000001464 -0.000000564 0.000001465 41 6 -0.000000469 0.000001461 -0.000003174 42 1 -0.000000120 -0.000001396 0.000001622 43 1 0.000001071 0.000001069 -0.000000363 44 6 0.000000144 0.000004595 -0.000004432 45 6 0.000003165 0.000004050 -0.000003131 46 1 -0.000000692 -0.000001304 0.000000497 47 6 -0.000002477 0.000003433 -0.000004439 48 1 0.000000634 -0.000000811 0.000000961 49 1 -0.000000603 -0.000000185 0.000000341 50 1 -0.000000427 -0.000001469 0.000000637 51 6 0.000003796 0.000005886 -0.000003508 52 1 -0.000000922 -0.000001388 0.000000538 53 1 -0.000000455 -0.000001039 0.000000366 54 17 0.000017557 0.000016513 -0.000000849 55 7 -0.000028111 -0.000029163 -0.000009086 56 1 0.000025802 0.000011507 0.000012351 57 1 0.000012332 0.000002138 -0.000007153 58 1 -0.000040232 0.000007062 0.000004563 59 1 -0.000000532 0.000013543 -0.000002999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410042 RMS 0.000058762 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 = 0.18001 NET REACTION COORDINATE UP TO THIS POINT = 3.05402 # 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 2.177885 1.056697 -0.438090 2 6 0 2.038744 -0.588313 -0.138512 3 6 0 3.067433 -0.796353 0.848363 4 6 0 2.849118 -0.242482 2.184338 5 6 0 2.973687 1.315767 1.975371 6 6 0 2.011295 1.778059 0.901157 7 1 0 1.063746 -0.624398 0.356503 8 1 0 1.837748 -0.446912 2.543708 9 1 0 3.587884 -0.583429 2.911498 10 1 0 2.753289 1.773999 2.942556 11 1 0 4.009396 1.569637 1.732668 12 1 0 0.980227 1.651829 1.252327 13 6 0 1.017730 1.415874 -1.364401 14 1 0 1.049042 2.497089 -1.529136 15 1 0 1.092697 0.932579 -2.340064 16 1 0 0.048132 1.175864 -0.922058 17 6 0 3.503485 1.401582 -1.112696 18 1 0 3.652164 0.840449 -2.038479 19 1 0 3.485997 2.463136 -1.372428 20 1 0 4.376251 1.239877 -0.475687 21 6 0 4.373092 -1.390176 0.530315 22 1 0 4.273044 -2.462423 0.770353 23 1 0 4.644751 -1.326418 -0.522690 24 1 0 5.168103 -1.009784 1.174281 25 6 0 2.040163 -1.464864 -1.399659 26 1 0 2.322602 -0.879009 -2.277719 27 1 0 2.791257 -2.254788 -1.317197 28 6 0 0.666545 -2.116151 -1.649290 29 1 0 -0.094095 -1.335979 -1.728505 30 1 0 0.709370 -2.599335 -2.632467 31 6 0 -0.670018 -2.972929 0.311156 32 1 0 -0.880586 -3.813370 0.972576 33 6 0 0.280588 -3.154469 -0.621330 34 6 0 1.005274 -4.469394 -0.732995 35 1 0 2.094275 -4.351160 -0.685858 36 1 0 0.712409 -5.160446 0.059324 37 1 0 0.790177 -4.948874 -1.694601 38 6 0 -1.528812 -1.765944 0.539342 39 1 0 -1.484460 -1.493514 1.601827 40 1 0 -1.165728 -0.896912 -0.017180 41 6 0 -3.006161 -1.986121 0.148221 42 1 0 -3.053034 -2.232403 -0.916579 43 1 0 -3.400899 -2.851210 0.693477 44 6 0 -3.833105 -0.756905 0.440953 45 6 0 -4.030781 0.147034 -0.532001 46 1 0 -3.618678 -0.060742 -1.517972 47 6 0 -4.337459 -0.634926 1.849197 48 1 0 -5.105316 -1.392642 2.041094 49 1 0 -3.532995 -0.819569 2.568833 50 1 0 -4.764317 0.341398 2.077382 51 6 0 -4.737547 1.446293 -0.411808 52 1 0 -5.389107 1.636658 -1.264093 53 1 0 -5.313135 1.549515 0.504871 54 17 0 -3.548623 2.831019 -0.414344 55 7 0 2.228369 5.071989 -0.175507 56 1 0 2.798594 5.581648 0.491453 57 1 0 2.513635 5.390963 -1.095553 58 1 0 1.275467 5.395312 -0.043633 59 1 0 2.150347 2.851555 0.704482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2411127 0.1581306 0.1117496 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.5233375653 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000223 -0.000105 -0.000002 Rot= 1.000000 -0.000020 -0.000004 -0.000023 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96959662 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 0.10551112D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87788936D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010051 -0.000003787 -0.000001277 2 6 -0.000009117 0.000007348 0.000042593 3 6 -0.000078988 -0.000002149 -0.000045045 4 6 0.000001034 0.000021294 0.000022688 5 6 0.000024642 -0.000007260 -0.000014994 6 6 -0.000010847 -0.000008334 0.000033906 7 1 0.000047343 0.000009110 -0.000023923 8 1 0.000061180 0.000021898 -0.000024003 9 1 -0.000039764 0.000025748 -0.000025055 10 1 0.000007885 -0.000006850 0.000000801 11 1 -0.000065241 -0.000023343 0.000015407 12 1 0.000053012 0.000012250 -0.000014512 13 6 -0.000010274 0.000012567 0.000019101 14 1 0.000003254 -0.000034278 0.000004463 15 1 -0.000002652 0.000000046 -0.000010535 16 1 0.000019586 0.000007616 -0.000006898 17 6 -0.000023100 0.000028049 0.000010561 18 1 0.000001474 -0.000000098 -0.000008076 19 1 0.000001606 -0.000036371 0.000006258 20 1 -0.000019555 0.000001229 -0.000005315 21 6 -0.000210241 0.000060506 -0.000067832 22 1 -0.000025314 -0.000244930 0.000071990 23 1 0.000000971 0.000053142 -0.000165305 24 1 0.000278825 0.000130639 0.000178358 25 6 0.000007614 -0.000005609 0.000003013 26 1 -0.000003139 -0.000004528 0.000005340 27 1 -0.000007105 0.000012209 -0.000001450 28 6 0.000003245 0.000002074 0.000005239 29 1 0.000010205 -0.000011691 0.000002053 30 1 0.000003447 0.000003347 0.000001930 31 6 -0.000004154 -0.000001874 0.000002855 32 1 0.000002089 0.000005154 -0.000004246 33 6 0.000003457 -0.000000387 0.000000522 34 6 0.000003512 -0.000011945 0.000002116 35 1 -0.000015510 -0.000002328 -0.000002879 36 1 0.000006088 0.000012630 -0.000013317 37 1 0.000004035 0.000004063 0.000010774 38 6 -0.000002330 0.000002600 0.000000869 39 1 -0.000000445 -0.000000076 -0.000004694 40 1 -0.000002394 -0.000005234 0.000002528 41 6 0.000001173 0.000001435 -0.000003400 42 1 0.000000686 -0.000000822 0.000002640 43 1 0.000002709 0.000002343 -0.000001133 44 6 -0.000000398 0.000006077 -0.000006116 45 6 0.000003910 0.000002734 -0.000001380 46 1 -0.000000612 -0.000001450 0.000000951 47 6 -0.000001810 0.000001361 -0.000010027 48 1 -0.000001392 -0.000003182 0.000000614 49 1 0.000004081 -0.000001491 0.000003216 50 1 -0.000002329 0.000004645 0.000001840 51 6 0.000003787 0.000006047 -0.000004204 52 1 -0.000000541 -0.000001578 0.000001485 53 1 -0.000000590 -0.000000877 0.000000851 54 17 0.000017332 0.000015760 -0.000000953 55 7 -0.000001290 -0.000045678 -0.000002578 56 1 0.000020526 0.000013212 0.000007798 57 1 0.000017286 0.000010401 -0.000016792 58 1 -0.000068681 0.000017777 0.000012206 59 1 0.000001867 -0.000049159 0.000010975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278825 RMS 0.000042986 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 = 0.18236 NET REACTION COORDINATE UP TO THIS POINT = 3.23638 # 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 2.176365 1.054802 -0.436060 2 6 0 2.040178 -0.590715 -0.136751 3 6 0 3.071259 -0.796839 0.847705 4 6 0 2.854852 -0.243738 2.184319 5 6 0 2.976557 1.314433 1.975882 6 6 0 2.011454 1.775458 0.903756 7 1 0 1.066299 -0.628401 0.359981 8 1 0 1.844765 -0.449780 2.545548 9 1 0 3.595448 -0.583647 2.909830 10 1 0 2.757489 1.771958 2.943696 11 1 0 4.011197 1.569851 1.731267 12 1 0 0.981439 1.647828 1.256934 13 6 0 1.013942 1.412344 -1.360092 14 1 0 1.043843 2.493457 -1.525106 15 1 0 1.087448 0.928913 -2.335837 16 1 0 0.045550 1.171460 -0.915712 17 6 0 3.499959 1.402088 -1.113213 18 1 0 3.647716 0.841759 -2.039643 19 1 0 3.480121 2.463656 -1.372380 20 1 0 4.374246 1.241585 -0.478058 21 6 0 4.378003 -1.386757 0.526115 22 1 0 4.284282 -2.459093 0.771603 23 1 0 4.644117 -1.325081 -0.528849 24 1 0 5.175376 -0.999644 1.164914 25 6 0 2.040852 -1.466752 -1.398216 26 1 0 2.323894 -0.880882 -2.276064 27 1 0 2.791277 -2.257272 -1.315802 28 6 0 0.666909 -2.117056 -1.648251 29 1 0 -0.093243 -1.336493 -1.727512 30 1 0 0.709760 -2.600062 -2.631505 31 6 0 -0.671034 -2.973304 0.311386 32 1 0 -0.882487 -3.813707 0.972542 33 6 0 0.279941 -3.155300 -0.620629 34 6 0 1.003912 -4.470614 -0.732171 35 1 0 2.092894 -4.353022 -0.684464 36 1 0 0.710283 -5.161576 0.059854 37 1 0 0.789017 -4.949814 -1.693914 38 6 0 -1.529122 -1.765761 0.539343 39 1 0 -1.485645 -1.493957 1.602005 40 1 0 -1.164713 -0.896739 -0.016291 41 6 0 -3.006222 -1.984493 0.146529 42 1 0 -3.052166 -2.230105 -0.918464 43 1 0 -3.402214 -2.849596 0.690834 44 6 0 -3.832563 -0.754833 0.439126 45 6 0 -4.028771 0.149733 -0.533548 46 1 0 -3.615908 -0.057806 -1.519251 47 6 0 -4.338181 -0.633276 1.846955 48 1 0 -5.106712 -1.390615 2.037698 49 1 0 -3.534516 -0.818833 2.567268 50 1 0 -4.764642 0.343206 2.075267 51 6 0 -4.734988 1.449292 -0.413385 52 1 0 -5.385876 1.640267 -1.266047 53 1 0 -5.311145 1.552481 0.502940 54 17 0 -3.545447 2.833517 -0.414642 55 7 0 2.212946 5.069448 -0.175687 56 1 0 2.778266 5.583802 0.492162 57 1 0 2.496981 5.391212 -1.095254 58 1 0 1.256792 5.384939 -0.044941 59 1 0 2.148533 2.848991 0.706999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2412194 0.1581937 0.1117820 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.6951198908 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.67D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000228 -0.000067 -0.000001 Rot= 1.000000 -0.000014 -0.000006 -0.000033 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96959842 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 0.10606451D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87801725D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002366 -0.000000208 0.000000980 2 6 0.000014611 -0.000019385 -0.000036873 3 6 0.000114310 -0.000004793 0.000028282 4 6 0.000045117 -0.000021888 -0.000047481 5 6 -0.000024761 0.000011328 0.000016353 6 6 0.000007653 -0.000010313 -0.000024718 7 1 -0.000046602 -0.000005883 0.000022200 8 1 -0.000101940 -0.000034489 0.000041233 9 1 0.000057683 -0.000034489 0.000042374 10 1 -0.000009297 0.000009037 -0.000004851 11 1 0.000076344 0.000030304 -0.000020828 12 1 -0.000059555 -0.000011583 0.000014799 13 6 -0.000007329 -0.000035426 0.000009291 14 1 -0.000000438 0.000032847 -0.000003382 15 1 0.000007117 0.000003361 0.000014181 16 1 -0.000006448 0.000000965 -0.000000067 17 6 0.000000808 -0.000014237 -0.000000949 18 1 -0.000000361 -0.000002379 0.000007609 19 1 0.000001527 0.000021043 -0.000001479 20 1 0.000005479 -0.000000619 -0.000002763 21 6 0.000191437 -0.000051421 0.000042602 22 1 0.000015705 0.000228022 -0.000065994 23 1 -0.000008048 -0.000048471 0.000145311 24 1 -0.000244207 -0.000111050 -0.000146532 25 6 -0.000003320 -0.000002896 0.000003077 26 1 0.000000565 0.000006409 -0.000005470 27 1 0.000006916 -0.000009082 0.000000788 28 6 -0.000002180 -0.000006035 0.000000451 29 1 -0.000009388 0.000009071 -0.000002551 30 1 -0.000002854 -0.000003100 -0.000002612 31 6 -0.000001238 -0.000002109 -0.000001708 32 1 0.000000151 -0.000003111 0.000003355 33 6 -0.000005869 -0.000004859 0.000002213 34 6 -0.000012400 0.000012088 0.000000401 35 1 0.000021388 0.000004547 0.000001582 36 1 -0.000005829 -0.000013986 0.000017617 37 1 -0.000004484 -0.000005036 -0.000015337 38 6 -0.000001297 -0.000002140 -0.000000160 39 1 0.000001135 0.000000500 0.000002626 40 1 0.000001146 0.000002686 -0.000001986 41 6 -0.000001135 0.000003421 -0.000004751 42 1 -0.000000430 -0.000000903 -0.000000376 43 1 -0.000000391 -0.000001890 0.000001423 44 6 0.000000228 0.000004736 -0.000005206 45 6 0.000003941 0.000002730 -0.000001367 46 1 -0.000000770 -0.000001083 0.000000991 47 6 -0.000002404 0.000001650 -0.000002377 48 1 0.000003218 0.000002400 0.000000365 49 1 -0.000002942 0.000000360 -0.000002971 50 1 0.000001251 -0.000003206 0.000000366 51 6 0.000004077 0.000004140 -0.000003342 52 1 -0.000000463 -0.000001094 0.000000622 53 1 -0.000000147 -0.000001038 0.000000388 54 17 0.000018825 0.000014848 -0.000000927 55 7 -0.000207929 0.000159664 0.000078070 56 1 -0.000106084 -0.000080245 -0.000079072 57 1 -0.000035544 -0.000023156 0.000040619 58 1 0.000313024 -0.000062526 -0.000040081 59 1 0.000000060 0.000067968 -0.000013955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313024 RMS 0.000052492 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 = 0.18453 NET REACTION COORDINATE UP TO THIS POINT = 3.42091 # 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 2.173805 1.053058 -0.433961 2 6 0 2.042145 -0.593060 -0.134967 3 6 0 3.076720 -0.796821 0.846545 4 6 0 2.862864 -0.244754 2.184117 5 6 0 2.977923 1.314379 1.976312 6 6 0 2.008694 1.772537 0.906418 7 1 0 1.069573 -0.633490 0.364521 8 1 0 1.854479 -0.455137 2.548900 9 1 0 3.607448 -0.582552 2.906987 10 1 0 2.758989 1.770455 2.944842 11 1 0 4.011283 1.574122 1.729598 12 1 0 0.979647 1.640609 1.261570 13 6 0 1.009482 1.408423 -1.356368 14 1 0 1.036568 2.489848 -1.520468 15 1 0 1.083221 0.925862 -2.332486 16 1 0 0.042121 1.164966 -0.911101 17 6 0 3.495730 1.403880 -1.112720 18 1 0 3.643525 0.844238 -2.039555 19 1 0 3.472909 2.465541 -1.371497 20 1 0 4.371377 1.245207 -0.478955 21 6 0 4.383341 -1.384669 0.521291 22 1 0 4.290481 -2.456971 0.764548 23 1 0 4.647749 -1.321547 -0.533715 24 1 0 5.180760 -0.998679 1.159384 25 6 0 2.041641 -1.468628 -1.396766 26 1 0 2.325248 -0.882711 -2.274430 27 1 0 2.791315 -2.259934 -1.314612 28 6 0 0.667103 -2.117686 -1.646985 29 1 0 -0.092463 -1.336529 -1.725983 30 1 0 0.709547 -2.600425 -2.630396 31 6 0 -0.672132 -2.973742 0.311829 32 1 0 -0.884391 -3.814202 0.972656 33 6 0 0.279207 -3.156001 -0.619750 34 6 0 1.002596 -4.471636 -0.731188 35 1 0 2.091633 -4.354631 -0.682278 36 1 0 0.707805 -5.162811 0.060280 37 1 0 0.788420 -4.950302 -1.693397 38 6 0 -1.529570 -1.765711 0.539695 39 1 0 -1.487101 -1.494775 1.602618 40 1 0 -1.163749 -0.896548 -0.014812 41 6 0 -3.006375 -1.982967 0.144915 42 1 0 -3.051217 -2.227851 -0.920299 43 1 0 -3.403744 -2.848114 0.688173 44 6 0 -3.832111 -0.752847 0.437277 45 6 0 -4.026872 0.152244 -0.535202 46 1 0 -3.613270 -0.055156 -1.520624 47 6 0 -4.338912 -0.631531 1.844700 48 1 0 -5.108196 -1.388362 2.034412 49 1 0 -3.536041 -0.818023 2.565650 50 1 0 -4.764826 0.345177 2.073064 51 6 0 -4.732479 1.452146 -0.415164 52 1 0 -5.382649 1.643711 -1.268243 53 1 0 -5.309246 1.555355 0.500774 54 17 0 -3.542245 2.835781 -0.415146 55 7 0 2.199197 5.066654 -0.175544 56 1 0 2.770525 5.577782 0.488744 57 1 0 2.479300 5.386311 -1.096954 58 1 0 1.246517 5.387124 -0.039597 59 1 0 2.141033 2.846953 0.709782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2413303 0.1582522 0.1118107 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.8243690521 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000190 -0.000094 0.000011 Rot= 1.000000 -0.000020 -0.000009 -0.000024 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96959996 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 0.10660355D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87777886D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013245 -0.000011772 0.000004295 2 6 0.000002964 0.000011985 0.000059004 3 6 -0.000077107 0.000008169 -0.000025279 4 6 -0.000025331 -0.000002511 0.000066696 5 6 0.000037442 -0.000005892 -0.000027493 6 6 -0.000021193 0.000012297 0.000053842 7 1 0.000056837 0.000006660 -0.000028400 8 1 0.000144845 0.000048582 -0.000063271 9 1 -0.000096140 0.000050106 -0.000073377 10 1 0.000008095 -0.000006477 -0.000001331 11 1 -0.000102523 -0.000037056 0.000028635 12 1 0.000088934 0.000017748 -0.000027262 13 6 -0.000017209 0.000010029 0.000013641 14 1 0.000003271 -0.000027435 0.000003115 15 1 -0.000004843 -0.000001746 -0.000012945 16 1 0.000014148 0.000001368 -0.000006517 17 6 -0.000022994 0.000017608 0.000005151 18 1 -0.000000056 0.000001428 -0.000001348 19 1 -0.000000129 -0.000019509 0.000004685 20 1 -0.000008656 0.000002901 -0.000000775 21 6 -0.000109671 0.000070094 -0.000072010 22 1 -0.000012352 -0.000163763 0.000045643 23 1 -0.000001274 0.000030089 -0.000068450 24 1 0.000152242 0.000070858 0.000094241 25 6 0.000001830 -0.000002921 0.000013201 26 1 0.000002249 0.000002775 -0.000004114 27 1 0.000002076 0.000000272 0.000000568 28 6 -0.000000085 0.000001364 0.000003361 29 1 0.000001995 -0.000001466 -0.000000251 30 1 0.000000476 0.000001393 -0.000000138 31 6 -0.000004038 0.000001040 0.000001657 32 1 -0.000000300 -0.000001674 0.000000806 33 6 0.000000629 -0.000000598 0.000001182 34 6 0.000000976 -0.000008423 0.000001950 35 1 -0.000006715 -0.000000023 -0.000000528 36 1 0.000002887 0.000003416 -0.000005447 37 1 0.000000975 0.000001790 0.000004653 38 6 -0.000002808 0.000003007 -0.000000908 39 1 -0.000000934 -0.000000375 -0.000002936 40 1 -0.000003332 -0.000005863 0.000004084 41 6 0.000001689 -0.000000223 -0.000001808 42 1 0.000000589 -0.000000667 0.000003344 43 1 0.000002577 0.000003928 -0.000002176 44 6 0.000000757 0.000004155 -0.000004717 45 6 0.000003692 0.000002952 -0.000001843 46 1 -0.000000795 -0.000000972 0.000000630 47 6 -0.000002853 0.000001835 -0.000002320 48 1 0.000002716 0.000001852 0.000000396 49 1 -0.000002715 0.000000483 -0.000001628 50 1 0.000000613 -0.000002720 0.000000555 51 6 0.000004607 0.000005742 -0.000003765 52 1 -0.000000408 -0.000001413 0.000001162 53 1 -0.000000784 -0.000000757 0.000000257 54 17 0.000017648 0.000011975 -0.000001086 55 7 0.000256948 -0.000324519 -0.000293771 56 1 0.000246917 0.000191169 0.000198783 57 1 0.000047335 0.000008537 0.000012927 58 1 -0.000569506 0.000120309 0.000083433 59 1 -0.000000965 -0.000099138 0.000023999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569506 RMS 0.000073003 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 = 0.18118 NET REACTION COORDINATE UP TO THIS POINT = 3.60209 # 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 2.172117 1.051257 -0.431867 2 6 0 2.043937 -0.595308 -0.133300 3 6 0 3.081025 -0.797006 0.845625 4 6 0 2.868660 -0.246102 2.183833 5 6 0 2.980058 1.313062 1.977101 6 6 0 2.008361 1.769848 0.909169 7 1 0 1.072617 -0.637751 0.368121 8 1 0 1.861710 -0.458509 2.549994 9 1 0 3.614887 -0.582664 2.905055 10 1 0 2.761775 1.768041 2.946281 11 1 0 4.012217 1.575021 1.729034 12 1 0 0.980389 1.636523 1.266030 13 6 0 1.005405 1.404494 -1.352098 14 1 0 1.030071 2.485947 -1.516041 15 1 0 1.078379 0.922296 -2.328482 16 1 0 0.039334 1.158976 -0.905193 17 6 0 3.491960 1.405379 -1.112880 18 1 0 3.639402 0.846650 -2.040316 19 1 0 3.466050 2.467162 -1.370870 20 1 0 4.369109 1.248571 -0.480753 21 6 0 4.388727 -1.380685 0.516587 22 1 0 4.301424 -2.453444 0.762149 23 1 0 4.648762 -1.317530 -0.539702 24 1 0 5.187657 -0.990237 1.151060 25 6 0 2.042489 -1.470483 -1.395338 26 1 0 2.326959 -0.884733 -2.272883 27 1 0 2.791257 -2.262683 -1.313088 28 6 0 0.667288 -2.118113 -1.645688 29 1 0 -0.091604 -1.336278 -1.724255 30 1 0 0.709184 -2.600483 -2.629306 31 6 0 -0.673273 -2.974142 0.312260 32 1 0 -0.886388 -3.814799 0.972568 33 6 0 0.278431 -3.156562 -0.618917 34 6 0 1.001145 -4.472566 -0.730413 35 1 0 2.090191 -4.356289 -0.679729 36 1 0 0.704754 -5.164194 0.060089 37 1 0 0.788046 -4.950321 -1.693328 38 6 0 -1.530088 -1.765695 0.540301 39 1 0 -1.488704 -1.495902 1.603549 40 1 0 -1.162877 -0.896259 -0.012832 41 6 0 -3.006543 -1.981456 0.143436 42 1 0 -3.050168 -2.225570 -0.922004 43 1 0 -3.405329 -2.846658 0.685552 44 6 0 -3.831775 -0.750928 0.435477 45 6 0 -4.025137 0.154570 -0.536901 46 1 0 -3.610680 -0.052708 -1.521990 47 6 0 -4.339921 -0.629750 1.842428 48 1 0 -5.109964 -1.386066 2.031069 49 1 0 -3.537946 -0.817067 2.564136 50 1 0 -4.765358 0.347188 2.070674 51 6 0 -4.730323 1.454717 -0.417170 52 1 0 -5.379495 1.646846 -1.270883 53 1 0 -5.308000 1.557915 0.498192 54 17 0 -3.539546 2.837901 -0.415497 55 7 0 2.187436 5.063684 -0.175917 56 1 0 2.762566 5.585114 0.478507 57 1 0 2.448654 5.386738 -1.102451 58 1 0 1.230177 5.370051 -0.025494 59 1 0 2.139266 2.844103 0.712781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2414591 0.1582933 0.1118363 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2061.9836969378 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000256 -0.000059 -0.000003 Rot= 1.000000 -0.000012 -0.000014 -0.000038 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96959937 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 0.10603228D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87803715D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002190 0.000008350 -0.000000456 2 6 0.000008835 -0.000024799 -0.000031958 3 6 0.000111081 -0.000007676 -0.000003858 4 6 0.000058165 0.000009862 -0.000066172 5 6 -0.000008854 -0.000010697 0.000032626 6 6 0.000018505 -0.000055990 -0.000034132 7 1 -0.000035449 -0.000001311 0.000015539 8 1 -0.000134720 -0.000044500 0.000058013 9 1 0.000077858 -0.000038346 0.000067843 10 1 -0.000003786 0.000001606 0.000000997 11 1 0.000079631 0.000027774 -0.000023781 12 1 -0.000085284 -0.000013947 0.000025599 13 6 -0.000015863 -0.000015564 0.000024970 14 1 0.000007354 0.000003218 -0.000002638 15 1 0.000005555 0.000004279 0.000004476 16 1 0.000011968 0.000011029 -0.000004651 17 6 -0.000014635 0.000014977 -0.000000400 18 1 0.000001366 -0.000003044 -0.000000520 19 1 0.000006979 -0.000012770 0.000002279 20 1 -0.000002584 -0.000003989 -0.000004948 21 6 0.000100035 -0.000046888 0.000038216 22 1 -0.000000540 0.000164271 -0.000043292 23 1 -0.000011843 -0.000031452 0.000072438 24 1 -0.000146043 -0.000058737 -0.000072036 25 6 0.000004158 -0.000010307 -0.000006339 26 1 -0.000006242 -0.000002912 0.000005447 27 1 -0.000006452 0.000012269 -0.000001894 28 6 0.000001300 -0.000000841 0.000001850 29 1 0.000001720 -0.000005486 -0.000001099 30 1 0.000001089 0.000001372 0.000000034 31 6 -0.000003775 -0.000004921 0.000002552 32 1 0.000002745 0.000003620 -0.000001918 33 6 -0.000002901 -0.000003441 0.000003604 34 6 0.000001879 -0.000015265 0.000004053 35 1 -0.000015791 -0.000002944 -0.000004669 36 1 0.000008440 0.000014514 -0.000015684 37 1 0.000005966 0.000004402 0.000012803 38 6 -0.000003113 -0.000000535 0.000004621 39 1 0.000000926 0.000000396 -0.000004223 40 1 -0.000001099 -0.000001620 -0.000001169 41 6 -0.000000183 0.000002414 -0.000005118 42 1 -0.000000442 -0.000002083 0.000002665 43 1 0.000002385 -0.000000919 0.000001507 44 6 0.000000158 0.000002201 -0.000003887 45 6 0.000004785 0.000007185 -0.000008564 46 1 -0.000002440 -0.000002471 0.000001505 47 6 -0.000004563 0.000002069 -0.000009677 48 1 0.000000962 -0.000003032 0.000002404 49 1 0.000002751 -0.000001795 0.000002773 50 1 -0.000000285 0.000000140 0.000002569 51 6 0.000002879 0.000006035 -0.000006704 52 1 -0.000002330 -0.000002994 0.000002855 53 1 -0.000001034 -0.000002352 0.000001077 54 17 0.000024897 0.000021353 -0.000000401 55 7 -0.000620639 0.000624200 -0.000154541 56 1 -0.000393638 -0.000230857 -0.000225530 57 1 -0.000198546 -0.000198715 0.000496375 58 1 0.001156334 -0.000201764 -0.000118903 59 1 0.000010174 0.000117430 -0.000032528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156334 RMS 0.000129221 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 = 0.18013 NET REACTION COORDINATE UP TO THIS POINT = 3.78222 # 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 2.170443 1.049789 -0.429755 2 6 0 2.045471 -0.597332 -0.131573 3 6 0 3.085315 -0.797204 0.844865 4 6 0 2.875287 -0.247253 2.183932 5 6 0 2.983113 1.312275 1.977465 6 6 0 2.007777 1.767401 0.911899 7 1 0 1.075251 -0.641736 0.371980 8 1 0 1.869624 -0.462134 2.552974 9 1 0 3.624402 -0.582667 2.903026 10 1 0 2.766334 1.766414 2.947388 11 1 0 4.014291 1.576345 1.726894 12 1 0 0.980781 1.630989 1.271088 13 6 0 1.001635 1.401706 -1.347752 14 1 0 1.024769 2.483224 -1.511371 15 1 0 1.073315 0.919685 -2.324327 16 1 0 0.036730 1.155134 -0.898952 17 6 0 3.488475 1.406156 -1.113177 18 1 0 3.634886 0.848045 -2.041157 19 1 0 3.460384 2.467896 -1.370940 20 1 0 4.367201 1.250442 -0.482953 21 6 0 4.393224 -1.378405 0.512655 22 1 0 4.308281 -2.450952 0.758570 23 1 0 4.650723 -1.315227 -0.544129 24 1 0 5.192564 -0.986536 1.145231 25 6 0 2.043052 -1.471921 -1.394009 26 1 0 2.327802 -0.885986 -2.271329 27 1 0 2.791322 -2.264608 -1.312127 28 6 0 0.667497 -2.118664 -1.644622 29 1 0 -0.090960 -1.336437 -1.723070 30 1 0 0.709276 -2.600768 -2.628374 31 6 0 -0.674213 -2.974486 0.312570 32 1 0 -0.888095 -3.815197 0.972554 33 6 0 0.277786 -3.157188 -0.618245 34 6 0 0.999840 -4.473544 -0.729813 35 1 0 2.088879 -4.357882 -0.678681 36 1 0 0.702808 -5.165178 0.060366 37 1 0 0.786874 -4.950958 -1.692882 38 6 0 -1.530414 -1.765574 0.540547 39 1 0 -1.489894 -1.496514 1.603999 40 1 0 -1.161971 -0.896050 -0.011622 41 6 0 -3.006612 -1.980016 0.142001 42 1 0 -3.049276 -2.223551 -0.923611 43 1 0 -3.406606 -2.845215 0.683235 44 6 0 -3.831332 -0.749073 0.433754 45 6 0 -4.023405 0.156840 -0.538504 46 1 0 -3.608210 -0.050327 -1.523307 47 6 0 -4.340630 -0.628047 1.840306 48 1 0 -5.111477 -1.383805 2.027950 49 1 0 -3.539450 -0.816315 2.562661 50 1 0 -4.765456 0.349165 2.068556 51 6 0 -4.728142 1.457257 -0.418990 52 1 0 -5.376475 1.649905 -1.273225 53 1 0 -5.306605 1.560397 0.495883 54 17 0 -3.536823 2.839968 -0.415822 55 7 0 2.172262 5.060934 -0.176549 56 1 0 2.749497 5.577197 0.478754 57 1 0 2.439381 5.377423 -1.102116 58 1 0 1.220746 5.378440 -0.029877 59 1 0 2.134660 2.842445 0.715474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2415720 0.1583384 0.1118625 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.1208566651 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000129 -0.000077 -0.000009 Rot= 1.000000 -0.000009 -0.000011 -0.000018 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96960193 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 0.10750463D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87794684D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015325 -0.000012602 0.000004367 2 6 0.000012009 -0.000005090 0.000021331 3 6 0.000001681 -0.000006963 -0.000001057 4 6 0.000034276 -0.000035125 0.000008891 5 6 -0.000009064 0.000030382 -0.000019775 6 6 -0.000030489 0.000039608 0.000035694 7 1 0.000009888 0.000004244 -0.000009684 8 1 0.000020086 0.000011563 -0.000017278 9 1 -0.000028045 0.000007412 -0.000019697 10 1 -0.000006467 0.000010508 -0.000014061 11 1 -0.000013227 0.000001429 0.000004931 12 1 0.000049576 0.000012805 -0.000027081 13 6 -0.000023993 -0.000035118 0.000023212 14 1 0.000001331 0.000020990 -0.000001360 15 1 0.000008121 0.000004935 0.000006425 16 1 0.000007295 0.000005314 -0.000012632 17 6 -0.000014489 -0.000003844 0.000013039 18 1 0.000002577 -0.000003754 0.000008985 19 1 0.000004528 0.000009116 0.000002932 20 1 -0.000012604 0.000003621 -0.000008626 21 6 -0.000008230 0.000029588 -0.000036078 22 1 -0.000005907 -0.000034271 0.000010121 23 1 -0.000001116 0.000000430 -0.000004020 24 1 0.000017751 0.000002424 0.000016809 25 6 -0.000003470 -0.000003469 0.000011518 26 1 0.000000078 0.000005955 -0.000005974 27 1 0.000004619 -0.000004742 -0.000001416 28 6 -0.000002401 -0.000004450 0.000008162 29 1 -0.000003623 0.000002616 -0.000000897 30 1 -0.000000573 -0.000000816 -0.000001208 31 6 -0.000004653 -0.000003050 0.000002380 32 1 0.000002468 0.000001854 -0.000000552 33 6 -0.000002348 -0.000003437 0.000001536 34 6 -0.000010077 0.000010006 0.000000702 35 1 0.000016471 0.000004680 -0.000000140 36 1 -0.000003048 -0.000008350 0.000012921 37 1 -0.000002889 -0.000003171 -0.000012409 38 6 -0.000002902 -0.000001416 0.000000776 39 1 0.000000920 0.000000727 -0.000000524 40 1 -0.000002007 -0.000003347 -0.000000043 41 6 0.000000585 0.000002240 -0.000005162 42 1 -0.000000645 -0.000002772 0.000002370 43 1 0.000002282 -0.000000087 0.000001410 44 6 0.000000346 0.000005430 -0.000008444 45 6 0.000005206 0.000003140 -0.000004065 46 1 -0.000002641 -0.000003124 0.000002152 47 6 -0.000005397 0.000001432 -0.000005902 48 1 0.000005119 0.000000693 0.000002610 49 1 -0.000002072 -0.000000220 -0.000001977 50 1 0.000001300 -0.000005001 0.000002392 51 6 0.000005116 0.000007791 -0.000007438 52 1 -0.000002191 -0.000004068 0.000004178 53 1 -0.000000581 -0.000002685 0.000001475 54 17 0.000022779 0.000018118 -0.000000810 55 7 0.000533356 -0.000541876 0.000315341 56 1 0.000276677 0.000118044 0.000098036 57 1 0.000234839 0.000223872 -0.000534410 58 1 -0.001053329 0.000196288 0.000117173 59 1 -0.000007479 -0.000064405 0.000020849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053329 RMS 0.000115490 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 = 0.17212 NET REACTION COORDINATE UP TO THIS POINT = 3.95433 # 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 2.167802 1.048239 -0.427008 2 6 0 2.047266 -0.599489 -0.129441 3 6 0 3.090809 -0.797299 0.843518 4 6 0 2.884235 -0.248357 2.183655 5 6 0 2.985359 1.311969 1.978234 6 6 0 2.005850 1.764523 0.915410 7 1 0 1.078647 -0.646568 0.377109 8 1 0 1.880702 -0.467400 2.556616 9 1 0 3.637528 -0.581722 2.899563 10 1 0 2.769169 1.764578 2.948987 11 1 0 4.014986 1.580339 1.725281 12 1 0 0.980132 1.624689 1.276822 13 6 0 0.996653 1.398154 -1.342696 14 1 0 1.017033 2.479935 -1.505352 15 1 0 1.067988 0.917174 -2.319763 16 1 0 0.033024 1.148974 -0.892594 17 6 0 3.483720 1.408429 -1.112505 18 1 0 3.629581 0.851721 -2.041416 19 1 0 3.452509 2.470516 -1.368723 20 1 0 4.364010 1.253983 -0.484253 21 6 0 4.398587 -1.376011 0.506595 22 1 0 4.316635 -2.448668 0.753061 23 1 0 4.652049 -1.312595 -0.551231 24 1 0 5.199629 -0.982557 1.136116 25 6 0 2.043245 -1.473254 -1.392451 26 1 0 2.328259 -0.887024 -2.269505 27 1 0 2.790804 -2.266710 -1.311298 28 6 0 0.667162 -2.118872 -1.643015 29 1 0 -0.090859 -1.336201 -1.720909 30 1 0 0.708423 -2.600567 -2.626995 31 6 0 -0.675334 -2.974870 0.313430 32 1 0 -0.889832 -3.815692 0.973046 33 6 0 0.276929 -3.157626 -0.617087 34 6 0 0.998543 -4.474190 -0.728808 35 1 0 2.087604 -4.358995 -0.677050 36 1 0 0.700830 -5.165973 0.060996 37 1 0 0.785852 -4.951196 -1.692156 38 6 0 -1.531090 -1.765642 0.541396 39 1 0 -1.491968 -1.497728 1.605183 40 1 0 -1.161156 -0.895811 -0.009286 41 6 0 -3.006806 -1.978680 0.140318 42 1 0 -3.047929 -2.221395 -0.925550 43 1 0 -3.408325 -2.843985 0.680261 44 6 0 -3.831149 -0.747387 0.431587 45 6 0 -4.021742 0.158915 -0.540600 46 1 0 -3.605508 -0.048079 -1.525004 47 6 0 -4.341981 -0.626502 1.837594 48 1 0 -5.113822 -1.381552 2.023971 49 1 0 -3.541852 -0.815885 2.560801 50 1 0 -4.766085 0.351044 2.065755 51 6 0 -4.726208 1.459506 -0.421485 52 1 0 -5.373398 1.652674 -1.276465 53 1 0 -5.305755 1.562549 0.492706 54 17 0 -3.534526 2.841893 -0.416396 55 7 0 2.163054 5.057818 -0.177894 56 1 0 2.735346 5.579944 0.477937 57 1 0 2.424517 5.382496 -1.103484 58 1 0 1.204802 5.361271 -0.028055 59 1 0 2.129470 2.839821 0.719260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2417078 0.1583635 0.1118762 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.2240403156 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 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: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000238 -0.000069 0.000018 Rot= 1.000000 -0.000020 -0.000015 -0.000035 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96960364 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 0.10673397D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87773292D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015482 -0.000017733 0.000015692 2 6 0.000001234 0.000003272 0.000051098 3 6 -0.000010523 0.000022431 -0.000009564 4 6 -0.000002051 -0.000002172 0.000054123 5 6 0.000073167 -0.000031787 -0.000014733 6 6 0.000011022 -0.000071962 0.000049061 7 1 0.000039037 0.000009577 -0.000029635 8 1 0.000119733 0.000046823 -0.000061075 9 1 -0.000112912 0.000049633 -0.000072214 10 1 0.000001880 -0.000008390 0.000001686 11 1 -0.000101822 -0.000041361 0.000031847 12 1 0.000034420 0.000015985 -0.000012506 13 6 -0.000036792 -0.000003318 0.000034542 14 1 0.000014224 -0.000021988 -0.000010929 15 1 0.000001202 0.000001221 -0.000020285 16 1 0.000013215 0.000005086 -0.000012542 17 6 -0.000054581 0.000027559 -0.000014472 18 1 0.000002664 0.000005135 0.000004001 19 1 0.000012787 -0.000021195 0.000004028 20 1 0.000014884 -0.000001221 0.000012488 21 6 0.000048273 0.000056792 -0.000078678 22 1 -0.000011498 -0.000038196 0.000011889 23 1 -0.000014581 0.000001055 0.000047661 24 1 -0.000012227 -0.000001355 0.000002556 25 6 0.000001734 -0.000010528 0.000019566 26 1 0.000003063 0.000006913 -0.000009227 27 1 0.000003199 0.000002085 0.000000791 28 6 -0.000002479 0.000002570 0.000005495 29 1 -0.000002097 0.000002560 -0.000003526 30 1 -0.000000270 0.000002695 -0.000001429 31 6 -0.000006589 -0.000001919 0.000005401 32 1 0.000001612 -0.000005625 0.000003841 33 6 -0.000005233 -0.000003479 0.000004849 34 6 -0.000012508 -0.000002580 0.000000810 35 1 0.000012937 0.000005517 -0.000000075 36 1 0.000000767 -0.000006584 0.000006755 37 1 0.000000268 0.000000912 -0.000006390 38 6 -0.000006391 0.000002254 0.000008329 39 1 0.000001183 -0.000000116 -0.000004884 40 1 -0.000004596 -0.000003870 0.000002284 41 6 0.000001057 0.000000849 -0.000007791 42 1 -0.000000858 -0.000003653 0.000007787 43 1 0.000004832 0.000000087 0.000001282 44 6 -0.000000284 0.000005662 -0.000008150 45 6 0.000007207 0.000006948 -0.000010163 46 1 -0.000005943 -0.000005203 0.000004011 47 6 -0.000008916 0.000003359 -0.000011774 48 1 0.000004574 -0.000002790 0.000005450 49 1 0.000000153 -0.000001730 0.000001591 50 1 -0.000000099 -0.000005125 0.000004761 51 6 0.000003785 0.000006363 -0.000011387 52 1 -0.000006499 -0.000006608 0.000005301 53 1 -0.000003532 -0.000005609 0.000003444 54 17 0.000034781 0.000031175 -0.000000230 55 7 -0.000838521 0.000413864 -0.000047512 56 1 -0.000175432 -0.000078160 -0.000070563 57 1 -0.000150358 -0.000109317 0.000291500 58 1 0.001113485 -0.000233306 -0.000171518 59 1 0.000020696 0.000008499 -0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113485 RMS 0.000118174 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 = 0.17892 NET REACTION COORDINATE UP TO THIS POINT = 4.13326 # 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 2.166606 1.046828 -0.425079 2 6 0 2.048823 -0.601324 -0.128321 3 6 0 3.094456 -0.797676 0.842335 4 6 0 2.888753 -0.250149 2.183022 5 6 0 2.988382 1.309979 1.978860 6 6 0 2.006683 1.762110 0.918126 7 1 0 1.081291 -0.649984 0.379827 8 1 0 1.886094 -0.469837 2.556235 9 1 0 3.642349 -0.583258 2.897961 10 1 0 2.773389 1.761627 2.950329 11 1 0 4.017094 1.579169 1.724626 12 1 0 0.981959 1.621270 1.281424 13 6 0 0.993105 1.395445 -1.338280 14 1 0 1.011683 2.477294 -1.500444 15 1 0 1.063274 0.914997 -2.315739 16 1 0 0.030717 1.144722 -0.886435 17 6 0 3.480495 1.409501 -1.113118 18 1 0 3.625644 0.853302 -2.042416 19 1 0 3.446768 2.471514 -1.369197 20 1 0 4.362379 1.256797 -0.486565 21 6 0 4.403145 -1.372708 0.502189 22 1 0 4.325108 -2.445851 0.748412 23 1 0 4.653913 -1.307888 -0.556084 24 1 0 5.204500 -0.977136 1.129950 25 6 0 2.043674 -1.474577 -1.391630 26 1 0 2.328725 -0.888289 -2.268673 27 1 0 2.790762 -2.268552 -1.310906 28 6 0 0.666979 -2.119164 -1.641643 29 1 0 -0.090528 -1.335932 -1.718912 30 1 0 0.707381 -2.600564 -2.625807 31 6 0 -0.676246 -2.975308 0.314294 32 1 0 -0.891237 -3.816328 0.973510 33 6 0 0.276303 -3.158033 -0.615953 34 6 0 0.997693 -4.474714 -0.727718 35 1 0 2.086767 -4.359830 -0.673902 36 1 0 0.698436 -5.167188 0.060999 37 1 0 0.786509 -4.950723 -1.691952 38 6 0 -1.531602 -1.765813 0.542459 39 1 0 -1.493701 -1.499152 1.606592 40 1 0 -1.160331 -0.895595 -0.006709 41 6 0 -3.006914 -1.977420 0.139090 42 1 0 -3.046687 -2.219417 -0.926990 43 1 0 -3.409867 -2.842786 0.677875 44 6 0 -3.830774 -0.745684 0.429948 45 6 0 -4.019633 0.161204 -0.542060 46 1 0 -3.602480 -0.045703 -1.526088 47 6 0 -4.343191 -0.625203 1.835416 48 1 0 -5.115002 -1.380502 2.020789 49 1 0 -3.543839 -0.814535 2.559468 50 1 0 -4.767827 0.352132 2.063372 51 6 0 -4.723444 1.462187 -0.423234 52 1 0 -5.369911 1.655869 -1.278648 53 1 0 -5.303632 1.565337 0.490540 54 17 0 -3.530992 2.843974 -0.416936 55 7 0 2.146910 5.054958 -0.178041 56 1 0 2.721293 5.577726 0.475086 57 1 0 2.407254 5.375331 -1.104908 58 1 0 1.191857 5.361999 -0.028235 59 1 0 2.128400 2.837612 0.722262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2418379 0.1584300 0.1119156 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.4424011768 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000199 -0.000059 -0.000011 Rot= 1.000000 -0.000016 -0.000015 -0.000033 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.96960656 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 0.10809866D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87807491D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002716 0.000018796 0.000003854 2 6 0.000012168 -0.000027898 -0.000042149 3 6 0.000087861 -0.000021367 -0.000033974 4 6 0.000079119 0.000021396 -0.000116101 5 6 -0.000047794 0.000013164 0.000034921 6 6 -0.000005547 0.000014810 -0.000047106 7 1 -0.000041052 -0.000002294 0.000019804 8 1 -0.000214820 -0.000069922 0.000089929 9 1 0.000150007 -0.000066647 0.000122249 10 1 -0.000006441 0.000004006 -0.000004128 11 1 0.000120025 0.000050542 -0.000036964 12 1 -0.000076524 -0.000015057 0.000015615 13 6 -0.000014429 -0.000013696 0.000021545 14 1 0.000006130 0.000008278 0.000001486 15 1 0.000005985 0.000003299 0.000004919 16 1 0.000011089 0.000009510 -0.000007672 17 6 0.000002449 0.000010989 0.000020686 18 1 0.000006992 -0.000009733 -0.000006188 19 1 0.000003140 -0.000006328 -0.000001138 20 1 -0.000020709 -0.000003440 -0.000013636 21 6 -0.000023955 -0.000035348 0.000027654 22 1 -0.000016857 0.000058566 -0.000011752 23 1 -0.000004296 -0.000008581 -0.000023239 24 1 -0.000002768 0.000004081 0.000024109 25 6 -0.000004821 -0.000001430 -0.000003847 26 1 -0.000004056 0.000001106 -0.000002471 27 1 -0.000001018 0.000006579 -0.000001481 28 6 -0.000005506 0.000003066 -0.000000681 29 1 0.000003593 -0.000006926 -0.000001913 30 1 0.000000602 0.000000979 -0.000000900 31 6 -0.000001620 -0.000001830 0.000000319 32 1 0.000002100 0.000001733 -0.000000779 33 6 -0.000004252 -0.000000982 0.000007185 34 6 0.000013459 -0.000029442 0.000004409 35 1 -0.000035393 -0.000006283 -0.000006095 36 1 0.000015783 0.000025452 -0.000031141 37 1 0.000010119 0.000008005 0.000029995 38 6 -0.000005177 0.000002090 0.000002667 39 1 0.000000073 0.000000478 -0.000007019 40 1 -0.000003208 -0.000006254 0.000001474 41 6 0.000001470 0.000000994 -0.000003053 42 1 0.000000619 -0.000001620 0.000004369 43 1 0.000004102 0.000004311 -0.000000787 44 6 -0.000002120 0.000009495 -0.000011141 45 6 0.000005010 -0.000002957 0.000004165 46 1 -0.000000810 -0.000001778 0.000002060 47 6 -0.000001982 0.000000406 -0.000019680 48 1 -0.000006693 -0.000010606 0.000003090 49 1 0.000012137 -0.000003108 0.000008458 50 1 -0.000004082 0.000011213 0.000002485 51 6 0.000007312 0.000003045 -0.000005068 52 1 -0.000000507 -0.000001898 0.000002088 53 1 0.000000297 -0.000001166 0.000003600 54 17 0.000020152 0.000011750 -0.000001684 55 7 0.000412176 -0.000135874 -0.000051852 56 1 0.000043170 0.000000710 -0.000009362 57 1 0.000091361 0.000021111 -0.000068381 58 1 -0.000566491 0.000109504 0.000126514 59 1 -0.000002855 0.000053002 -0.000018265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566491 RMS 0.000064799 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 = 0.17732 NET REACTION COORDINATE UP TO THIS POINT = 4.31058 # 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 2.164664 1.045648 -0.422700 2 6 0 2.050012 -0.603073 -0.126859 3 6 0 3.099070 -0.798017 0.840587 4 6 0 2.897142 -0.251758 2.182664 5 6 0 2.990330 1.309347 1.979623 6 6 0 2.004788 1.759404 0.921257 7 1 0 1.083886 -0.653776 0.384072 8 1 0 1.896389 -0.476310 2.560722 9 1 0 3.655870 -0.583049 2.894126 10 1 0 2.775829 1.759306 2.951977 11 1 0 4.017809 1.582787 1.723133 12 1 0 0.980954 1.614768 1.286356 13 6 0 0.989950 1.393468 -1.334344 14 1 0 1.007524 2.475421 -1.495615 15 1 0 1.059645 0.913827 -2.312207 16 1 0 0.028336 1.141672 -0.881724 17 6 0 3.477164 1.410822 -1.111909 18 1 0 3.621889 0.855546 -2.041863 19 1 0 3.441668 2.472946 -1.366970 20 1 0 4.359951 1.258662 -0.486726 21 6 0 4.407107 -1.371541 0.496381 22 1 0 4.330366 -2.444348 0.743393 23 1 0 4.654377 -1.307250 -0.562811 24 1 0 5.209957 -0.975010 1.121641 25 6 0 2.043053 -1.475269 -1.390898 26 1 0 2.327410 -0.888338 -2.267721 27 1 0 2.789994 -2.269481 -1.311582 28 6 0 0.666089 -2.119434 -1.640308 29 1 0 -0.091313 -1.336122 -1.717088 30 1 0 0.705965 -2.600653 -2.624581 31 6 0 -0.676999 -2.975605 0.315546 32 1 0 -0.892076 -3.816570 0.974763 33 6 0 0.275581 -3.158367 -0.614645 34 6 0 0.997080 -4.474978 -0.726404 35 1 0 2.086006 -4.359899 -0.673688 36 1 0 0.698781 -5.166971 0.062826 37 1 0 0.785224 -4.951599 -1.690029 38 6 0 -1.532165 -1.765929 0.543565 39 1 0 -1.495631 -1.500233 1.607958 40 1 0 -1.159598 -0.895443 -0.004252 41 6 0 -3.006985 -1.976307 0.137829 42 1 0 -3.045293 -2.217642 -0.928449 43 1 0 -3.411319 -2.841719 0.675471 44 6 0 -3.830478 -0.744198 0.428180 45 6 0 -4.017304 0.163376 -0.543585 46 1 0 -3.598853 -0.043265 -1.527123 47 6 0 -4.344852 -0.624246 1.832971 48 1 0 -5.116589 -1.379942 2.017111 49 1 0 -3.546378 -0.813407 2.558068 50 1 0 -4.770240 0.352850 2.060600 51 6 0 -4.720489 1.464722 -0.425124 52 1 0 -5.366182 1.658911 -1.281003 53 1 0 -5.301275 1.568096 0.488240 54 17 0 -3.527328 2.845899 -0.417746 55 7 0 2.132911 5.052280 -0.179061 56 1 0 2.703425 5.578126 0.474976 57 1 0 2.389883 5.377626 -1.105298 58 1 0 1.173912 5.349828 -0.026754 59 1 0 2.122862 2.835566 0.725799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2419602 0.1584970 0.1119516 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.5916623784 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000257 -0.000086 0.000038 Rot= 1.000000 -0.000031 -0.000017 -0.000042 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) = -1298.96960781 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 0.10760787D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87819471D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016884 -0.000037039 0.000031908 2 6 -0.000000349 0.000014174 0.000060598 3 6 -0.000091556 0.000022211 0.000045982 4 6 -0.000048665 -0.000063693 0.000166809 5 6 0.000076838 -0.000020156 -0.000020625 6 6 -0.000016980 -0.000014296 0.000068610 7 1 0.000033413 0.000003413 -0.000024012 8 1 0.000295113 0.000108838 -0.000141501 9 1 -0.000223233 0.000088555 -0.000160130 10 1 0.000005738 -0.000001465 -0.000003257 11 1 -0.000139853 -0.000060681 0.000049997 12 1 0.000086475 0.000027309 -0.000032969 13 6 -0.000012625 -0.000023663 -0.000023028 14 1 -0.000002935 0.000040780 -0.000019581 15 1 -0.000001395 0.000000545 -0.000008299 16 1 -0.000052233 -0.000017884 0.000016599 17 6 -0.000019933 -0.000013973 -0.000032268 18 1 0.000002249 0.000006789 0.000003339 19 1 0.000000562 0.000045590 -0.000013613 20 1 0.000050705 -0.000006703 0.000029841 21 6 0.000052187 0.000092655 -0.000090566 22 1 0.000009416 -0.000112489 0.000031083 23 1 0.000007021 0.000009067 0.000031773 24 1 0.000012773 -0.000012166 -0.000009432 25 6 -0.000001526 0.000003452 0.000021870 26 1 0.000008827 0.000011552 -0.000012595 27 1 0.000010812 -0.000015538 0.000002711 28 6 -0.000003321 -0.000000832 0.000004527 29 1 -0.000008412 0.000014221 -0.000003910 30 1 -0.000000338 -0.000001258 -0.000002721 31 6 -0.000001984 0.000001835 0.000003409 32 1 -0.000002213 -0.000010110 0.000007429 33 6 -0.000000369 -0.000002133 -0.000001969 34 6 -0.000030888 0.000053452 -0.000006338 35 1 0.000077488 0.000013996 0.000007831 36 1 -0.000027824 -0.000055157 0.000064812 37 1 -0.000021681 -0.000016841 -0.000058419 38 6 -0.000000076 -0.000001324 0.000004735 39 1 0.000001881 0.000000834 0.000002450 40 1 0.000001088 0.000005257 -0.000003294 41 6 0.000000450 0.000002305 -0.000003900 42 1 -0.000001563 -0.000000971 -0.000000868 43 1 -0.000000718 -0.000003595 0.000001716 44 6 -0.000000599 0.000007010 -0.000006857 45 6 0.000006818 -0.000001592 0.000001670 46 1 -0.000003434 -0.000002042 0.000002975 47 6 -0.000003819 -0.000000600 -0.000008732 48 1 -0.000000474 -0.000001060 0.000001568 49 1 0.000002433 -0.000002006 0.000001149 50 1 0.000000311 0.000002595 0.000001272 51 6 0.000005078 0.000001805 -0.000003644 52 1 -0.000003422 -0.000002738 0.000000350 53 1 -0.000003536 -0.000002870 0.000001795 54 17 0.000027562 0.000013484 -0.000000933 55 7 -0.000501507 0.000088488 0.000053487 56 1 -0.000009827 0.000015971 0.000027090 57 1 -0.000065549 -0.000006351 0.000042883 58 1 0.000537839 -0.000105190 -0.000120955 59 1 0.000006645 -0.000079768 0.000022151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537839 RMS 0.000073972 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 = 0.18165 NET REACTION COORDINATE UP TO THIS POINT = 4.49222 # 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 2.163081 1.044393 -0.420809 2 6 0 2.051570 -0.604764 -0.125816 3 6 0 3.102511 -0.798670 0.839496 4 6 0 2.901367 -0.253533 2.181892 5 6 0 2.993625 1.307283 1.980107 6 6 0 2.005695 1.757044 0.924066 7 1 0 1.086508 -0.657316 0.386731 8 1 0 1.901418 -0.477596 2.559240 9 1 0 3.659332 -0.584899 2.892807 10 1 0 2.780636 1.756380 2.953189 11 1 0 4.020139 1.581263 1.722181 12 1 0 0.982975 1.611671 1.291219 13 6 0 0.985310 1.390742 -1.329486 14 1 0 1.000055 2.473036 -1.489874 15 1 0 1.053882 0.912118 -2.307952 16 1 0 0.025116 1.136303 -0.874831 17 6 0 3.473365 1.412616 -1.113026 18 1 0 3.617193 0.858267 -2.043658 19 1 0 3.434772 2.474950 -1.367500 20 1 0 4.358129 1.262150 -0.489897 21 6 0 4.411267 -1.369127 0.492095 22 1 0 4.338105 -2.442735 0.737989 23 1 0 4.656233 -1.302748 -0.567435 24 1 0 5.214618 -0.971467 1.115961 25 6 0 2.043485 -1.476290 -1.390268 26 1 0 2.327821 -0.889133 -2.267024 27 1 0 2.789987 -2.271067 -1.311539 28 6 0 0.665914 -2.119517 -1.639092 29 1 0 -0.091037 -1.335672 -1.715258 30 1 0 0.704923 -2.600511 -2.623518 31 6 0 -0.677508 -2.975719 0.316571 32 1 0 -0.892990 -3.816831 0.975511 33 6 0 0.275139 -3.158541 -0.613554 34 6 0 0.996216 -4.475389 -0.725421 35 1 0 2.085332 -4.360901 -0.670345 36 1 0 0.695909 -5.168264 0.062637 37 1 0 0.785815 -4.950759 -1.690184 38 6 0 -1.532315 -1.765805 0.544735 39 1 0 -1.496938 -1.501166 1.609426 40 1 0 -1.158575 -0.894985 -0.001767 41 6 0 -3.006730 -1.975034 0.136876 42 1 0 -3.043721 -2.215786 -0.929584 43 1 0 -3.412363 -2.840478 0.673498 44 6 0 -3.829839 -0.742542 0.426671 45 6 0 -4.014905 0.165458 -0.545022 46 1 0 -3.595378 -0.041137 -1.528108 47 6 0 -4.345971 -0.622781 1.830828 48 1 0 -5.118902 -1.377681 2.013471 49 1 0 -3.548686 -0.813337 2.556921 50 1 0 -4.770515 0.354731 2.058404 51 6 0 -4.717491 1.467161 -0.427060 52 1 0 -5.362243 1.661840 -1.283548 53 1 0 -5.299111 1.570736 0.485756 54 17 0 -3.523524 2.847685 -0.418359 55 7 0 2.117252 5.049196 -0.178976 56 1 0 2.681814 5.578798 0.477517 57 1 0 2.377765 5.374315 -1.103985 58 1 0 1.157129 5.343429 -0.032942 59 1 0 2.122269 2.833170 0.728992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2421048 0.1585802 0.1120032 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2062.8446101965 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000260 -0.000052 -0.000007 Rot= 1.000000 -0.000029 -0.000018 -0.000044 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) = -1298.96960954 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 0.10876519D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87832235D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000946 0.000037431 -0.000028389 2 6 -0.000017054 -0.000013794 -0.000052964 3 6 0.000096632 -0.000011175 -0.000053901 4 6 0.000083400 0.000070473 -0.000199979 5 6 -0.000062308 0.000024962 0.000007991 6 6 0.000020878 -0.000005820 -0.000040671 7 1 -0.000023362 0.000004371 0.000007688 8 1 -0.000324368 -0.000113135 0.000151981 9 1 0.000225085 -0.000090600 0.000166366 10 1 -0.000007274 0.000004185 -0.000002700 11 1 0.000117982 0.000050545 -0.000041860 12 1 -0.000067576 -0.000017864 0.000021671 13 6 -0.000023417 0.000021232 0.000064327 14 1 0.000013249 -0.000067382 0.000021456 15 1 0.000000825 -0.000000990 0.000005276 16 1 0.000080216 0.000031229 -0.000038191 17 6 -0.000014735 0.000032300 0.000034477 18 1 -0.000003737 -0.000005540 0.000003323 19 1 0.000011899 -0.000065063 0.000018597 20 1 -0.000059022 0.000007468 -0.000031042 21 6 -0.000013440 -0.000065554 0.000041573 22 1 -0.000021902 0.000080949 -0.000018796 23 1 -0.000005529 -0.000005208 -0.000024812 24 1 0.000002914 0.000014177 0.000026526 25 6 0.000000960 -0.000008021 -0.000013294 26 1 -0.000006116 -0.000008850 0.000009305 27 1 -0.000009549 0.000015268 -0.000002076 28 6 0.000000028 0.000002620 0.000000721 29 1 0.000008144 -0.000012724 0.000001052 30 1 0.000001549 0.000001553 0.000000236 31 6 -0.000003076 -0.000004089 0.000003588 32 1 0.000002151 0.000006121 -0.000005045 33 6 -0.000000345 -0.000003236 0.000006587 34 6 0.000026250 -0.000052356 0.000013628 35 1 -0.000076429 -0.000011445 -0.000010704 36 1 0.000029872 0.000055437 -0.000064161 37 1 0.000020488 0.000015154 0.000051765 38 6 -0.000002331 -0.000002413 0.000003426 39 1 0.000001006 0.000000262 -0.000002636 40 1 -0.000001951 -0.000004072 0.000000525 41 6 0.000000532 0.000000982 -0.000002752 42 1 -0.000000626 -0.000001553 0.000001563 43 1 0.000002058 0.000000307 0.000000999 44 6 0.000001354 -0.000002125 -0.000001253 45 6 0.000003821 0.000006295 -0.000006356 46 1 -0.000001594 -0.000001341 0.000000532 47 6 -0.000008155 -0.000004468 0.000012937 48 1 0.000018770 0.000016955 -0.000000755 49 1 -0.000018679 0.000005035 -0.000014995 50 1 0.000007542 -0.000017593 0.000001916 51 6 0.000003499 0.000005659 -0.000005251 52 1 0.000000256 -0.000001904 0.000003773 53 1 0.000000749 -0.000000509 -0.000000454 54 17 0.000019542 0.000009502 0.000000200 55 7 0.000147793 0.000006113 0.000249212 56 1 -0.000066436 -0.000097170 -0.000096758 57 1 0.000086035 0.000055743 -0.000200320 58 1 -0.000194360 0.000032696 0.000046512 59 1 -0.000001163 0.000080974 -0.000019617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324368 RMS 0.000058475 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 = 0.17988 NET REACTION COORDINATE UP TO THIS POINT = 4.67211 # 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 2.161422 1.043311 -0.418725 2 6 0 2.052335 -0.606324 -0.124599 3 6 0 3.106323 -0.798841 0.837838 4 6 0 2.908505 -0.255077 2.181567 5 6 0 2.995185 1.306602 1.980747 6 6 0 2.004176 1.754675 0.926767 7 1 0 1.088520 -0.660446 0.390220 8 1 0 1.910270 -0.483980 2.563828 9 1 0 3.671649 -0.584732 2.889105 10 1 0 2.782697 1.754284 2.954577 11 1 0 4.020666 1.584032 1.720952 12 1 0 0.982266 1.606109 1.295444 13 6 0 0.982903 1.389139 -1.326048 14 1 0 0.997745 2.471233 -1.486118 15 1 0 1.050468 0.910580 -2.304604 16 1 0 0.023387 1.134933 -0.870567 17 6 0 3.470458 1.413233 -1.111862 18 1 0 3.613722 0.859500 -2.042946 19 1 0 3.430835 2.475464 -1.365632 20 1 0 4.355807 1.263135 -0.489861 21 6 0 4.414815 -1.367414 0.486781 22 1 0 4.343117 -2.440825 0.732992 23 1 0 4.656729 -1.301007 -0.573505 24 1 0 5.219307 -0.968716 1.108586 25 6 0 2.042802 -1.477044 -1.389595 26 1 0 2.326687 -0.889463 -2.266195 27 1 0 2.789145 -2.272024 -1.311872 28 6 0 0.665012 -2.119874 -1.637970 29 1 0 -0.091839 -1.335951 -1.713610 30 1 0 0.703570 -2.600580 -2.622555 31 6 0 -0.678200 -2.976375 0.317600 32 1 0 -0.893778 -3.817568 0.976370 33 6 0 0.274371 -3.159110 -0.612608 34 6 0 0.995433 -4.475907 -0.724853 35 1 0 2.084360 -4.361249 -0.671219 36 1 0 0.696343 -5.168353 0.063684 37 1 0 0.784088 -4.951755 -1.688986 38 6 0 -1.532675 -1.766244 0.545964 39 1 0 -1.498364 -1.502676 1.610939 40 1 0 -1.157716 -0.895121 0.000796 41 6 0 -3.006729 -1.974071 0.136059 42 1 0 -3.042509 -2.214380 -0.930537 43 1 0 -3.413811 -2.839375 0.671809 44 6 0 -3.829166 -0.740961 0.425201 45 6 0 -4.012397 0.167429 -0.546493 46 1 0 -3.591954 -0.039298 -1.529158 47 6 0 -4.346737 -0.621077 1.828811 48 1 0 -5.120283 -1.375485 2.010540 49 1 0 -3.550375 -0.812208 2.555684 50 1 0 -4.770904 0.356628 2.056117 51 6 0 -4.714152 1.469631 -0.429046 52 1 0 -5.357891 1.664920 -1.286154 53 1 0 -5.296608 1.573493 0.483201 54 17 0 -3.519251 2.849378 -0.418911 55 7 0 2.101134 5.046792 -0.179320 56 1 0 2.664734 5.576810 0.476999 57 1 0 2.358165 5.375276 -1.104658 58 1 0 1.139624 5.335940 -0.030159 59 1 0 2.117413 2.831448 0.732098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2422128 0.1586755 0.1120541 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.0441352082 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000243 -0.000072 0.000028 Rot= 1.000000 -0.000039 -0.000022 -0.000045 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) = -1298.96961091 A.U. after 10 cycles NFock= 10 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 0.10850750D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87858897D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009056 -0.000045601 0.000038871 2 6 0.000041200 0.000002823 0.000049302 3 6 -0.000059835 0.000000084 0.000039107 4 6 -0.000046308 -0.000097456 0.000213422 5 6 0.000062078 -0.000035107 0.000005606 6 6 -0.000028295 0.000004654 0.000038663 7 1 0.000005912 -0.000003957 0.000000863 8 1 0.000322509 0.000119867 -0.000159282 9 1 -0.000239777 0.000090539 -0.000167456 10 1 0.000000490 0.000000320 0.000002767 11 1 -0.000087961 -0.000038262 0.000032471 12 1 0.000044103 0.000014615 -0.000017596 13 6 0.000013332 -0.000046268 -0.000053519 14 1 -0.000013096 0.000096789 -0.000030666 15 1 0.000008492 0.000004865 -0.000002320 16 1 -0.000095215 -0.000034005 0.000044125 17 6 0.000002167 -0.000034050 -0.000034684 18 1 0.000010128 0.000001802 -0.000004164 19 1 -0.000010679 0.000082762 -0.000023749 20 1 0.000067294 -0.000011253 0.000032300 21 6 0.000011955 0.000070701 -0.000058409 22 1 0.000009261 -0.000067891 0.000019853 23 1 0.000002983 0.000000392 0.000021422 24 1 -0.000004935 -0.000012664 -0.000012132 25 6 -0.000000356 0.000003679 0.000007854 26 1 0.000002339 0.000004170 -0.000002595 27 1 0.000003912 -0.000007373 0.000001195 28 6 -0.000002331 -0.000003619 0.000003257 29 1 -0.000006578 0.000009921 -0.000001531 30 1 -0.000000814 -0.000001212 -0.000000667 31 6 -0.000002919 0.000000985 0.000002937 32 1 -0.000001051 -0.000002592 0.000002282 33 6 0.000000041 0.000000225 -0.000005257 34 6 -0.000029285 0.000052897 -0.000013462 35 1 0.000076311 0.000011556 0.000007487 36 1 -0.000028026 -0.000052261 0.000062468 37 1 -0.000019483 -0.000015002 -0.000051061 38 6 -0.000001645 0.000000765 0.000001997 39 1 -0.000000741 -0.000000344 -0.000000794 40 1 -0.000000537 -0.000000688 -0.000000676 41 6 0.000001450 0.000003183 0.000002971 42 1 -0.000000625 -0.000001518 -0.000002502 43 1 0.000000446 0.000001048 -0.000000409 44 6 0.000002959 0.000002383 -0.000004734 45 6 0.000003681 0.000001421 -0.000000686 46 1 -0.000001099 -0.000000520 -0.000001132 47 6 -0.000000627 0.000006005 -0.000007311 48 1 -0.000006275 -0.000008271 0.000001759 49 1 0.000006999 -0.000002360 0.000007151 50 1 -0.000000960 0.000002525 0.000000360 51 6 0.000004964 0.000001876 -0.000003869 52 1 0.000000227 -0.000001974 0.000003016 53 1 -0.000000631 -0.000000859 0.000000539 54 17 0.000021070 0.000005351 -0.000000514 55 7 -0.000180311 -0.000054454 -0.000315648 56 1 0.000120493 0.000125501 0.000121873 57 1 -0.000054450 -0.000067185 0.000218412 58 1 0.000087475 -0.000008092 -0.000021328 59 1 -0.000000369 -0.000068866 0.000013825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322509 RMS 0.000060891 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 = 0.18148 NET REACTION COORDINATE UP TO THIS POINT = 4.85359 # 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 2.159777 1.042129 -0.416940 2 6 0 2.053896 -0.607899 -0.123681 3 6 0 3.109778 -0.799505 0.836664 4 6 0 2.913135 -0.256550 2.180721 5 6 0 2.997892 1.305056 1.981140 6 6 0 2.004062 1.752239 0.929423 7 1 0 1.091155 -0.663962 0.392980 8 1 0 1.915841 -0.485348 2.562556 9 1 0 3.675823 -0.586047 2.887546 10 1 0 2.786523 1.751708 2.955696 11 1 0 4.022334 1.583992 1.719763 12 1 0 0.983196 1.601758 1.300024 13 6 0 0.978663 1.386518 -1.321874 14 1 0 0.990058 2.469195 -1.480392 15 1 0 1.046179 0.909657 -2.301249 16 1 0 0.020346 1.128772 -0.865123 17 6 0 3.466961 1.415237 -1.112400 18 1 0 3.609761 0.862487 -2.044145 19 1 0 3.424268 2.477772 -1.365451 20 1 0 4.354048 1.266720 -0.492151 21 6 0 4.418295 -1.366116 0.482718 22 1 0 4.348912 -2.439905 0.728546 23 1 0 4.657899 -1.298790 -0.578000 24 1 0 5.223554 -0.966622 1.102986 25 6 0 2.043018 -1.477889 -1.389150 26 1 0 2.326676 -0.889977 -2.265627 27 1 0 2.788963 -2.273373 -1.312270 28 6 0 0.664673 -2.119881 -1.636914 29 1 0 -0.091824 -1.335524 -1.711816 30 1 0 0.702363 -2.600264 -2.621697 31 6 0 -0.678580 -2.976623 0.318521 32 1 0 -0.894443 -3.817994 0.976981 33 6 0 0.273935 -3.159319 -0.611764 34 6 0 0.994538 -4.476342 -0.724435 35 1 0 2.083653 -4.362201 -0.670005 36 1 0 0.694563 -5.169278 0.063597 37 1 0 0.783428 -4.951436 -1.689127 38 6 0 -1.532681 -1.766284 0.547224 39 1 0 -1.499398 -1.503851 1.612500 40 1 0 -1.156608 -0.894815 0.003382 41 6 0 -3.006380 -1.972870 0.135398 42 1 0 -3.041001 -2.212689 -0.931355 43 1 0 -3.414766 -2.838111 0.670252 44 6 0 -3.828283 -0.739284 0.423991 45 6 0 -4.009878 0.169429 -0.547710 46 1 0 -3.588558 -0.037391 -1.529984 47 6 0 -4.347284 -0.619374 1.827073 48 1 0 -5.121386 -1.373455 2.007835 49 1 0 -3.551796 -0.810991 2.554780 50 1 0 -4.771253 0.358485 2.054071 51 6 0 -4.710875 1.472072 -0.430772 52 1 0 -5.353747 1.667866 -1.288407 53 1 0 -5.294006 1.576306 0.480997 54 17 0 -3.515055 2.851033 -0.419576 55 7 0 2.085053 5.044023 -0.178905 56 1 0 2.637671 5.581185 0.482222 57 1 0 2.349354 5.371914 -1.101679 58 1 0 1.119643 5.326075 -0.040877 59 1 0 2.114971 2.829206 0.735299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2423411 0.1587763 0.1121138 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.2978226401 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000299 -0.000060 -0.000003 Rot= 1.000000 -0.000038 -0.000022 -0.000051 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) = -1298.96961193 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 0.10895721D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87870207D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007475 0.000034476 -0.000015464 2 6 -0.000049773 -0.000002625 -0.000026306 3 6 0.000029837 0.000013863 -0.000030697 4 6 0.000046705 0.000098152 -0.000192187 5 6 -0.000032685 0.000032133 -0.000019765 6 6 0.000009275 -0.000002803 0.000001646 7 1 0.000003223 0.000008413 -0.000011901 8 1 -0.000268859 -0.000096082 0.000134104 9 1 0.000193839 -0.000070086 0.000135905 10 1 0.000000329 -0.000000163 -0.000002495 11 1 0.000032147 0.000013866 -0.000013834 12 1 0.000005787 0.000003291 -0.000001709 13 6 -0.000043025 0.000053529 0.000063030 14 1 0.000017394 -0.000110205 0.000024767 15 1 -0.000010975 -0.000004219 -0.000010164 16 1 0.000089244 0.000034037 -0.000047142 17 6 -0.000020581 0.000043547 0.000023272 18 1 -0.000005248 -0.000000866 -0.000000225 19 1 0.000015541 -0.000075529 0.000017498 20 1 -0.000051952 0.000007579 -0.000022329 21 6 0.000041247 -0.000023303 0.000006898 22 1 -0.000004559 0.000017756 -0.000002382 23 1 0.000001706 0.000002385 -0.000005686 24 1 0.000000510 0.000000377 0.000004748 25 6 0.000001113 -0.000006656 -0.000001016 26 1 0.000000880 -0.000002620 -0.000000372 27 1 -0.000005067 0.000007513 -0.000000375 28 6 -0.000000467 0.000004349 0.000000942 29 1 0.000007787 -0.000008459 -0.000000523 30 1 0.000002169 0.000002132 0.000000423 31 6 -0.000000502 -0.000002388 0.000001758 32 1 0.000000904 0.000002920 -0.000002529 33 6 0.000000150 -0.000003077 0.000004716 34 6 0.000010114 -0.000024522 0.000008580 35 1 -0.000035808 -0.000004091 -0.000003617 36 1 0.000013575 0.000026133 -0.000030055 37 1 0.000010728 0.000007322 0.000020305 38 6 -0.000001152 -0.000001543 0.000003548 39 1 0.000001007 0.000000940 -0.000002405 40 1 -0.000001681 -0.000002906 0.000001202 41 6 0.000001602 0.000000928 -0.000001887 42 1 -0.000000153 -0.000000595 0.000001517 43 1 0.000001722 -0.000000036 0.000000297 44 6 0.000000701 0.000001871 -0.000001617 45 6 0.000003914 0.000003216 -0.000003120 46 1 -0.000001978 -0.000001089 0.000001101 47 6 -0.000001269 0.000000578 -0.000008856 48 1 -0.000002518 -0.000004852 0.000001985 49 1 0.000004935 -0.000001954 0.000004119 50 1 -0.000001175 0.000003972 0.000001519 51 6 0.000005091 0.000001610 -0.000003288 52 1 -0.000002978 -0.000001911 0.000000127 53 1 -0.000001791 -0.000001903 0.000002240 54 17 0.000023830 0.000010729 -0.000000062 55 7 -0.000022533 0.000194833 0.000659806 56 1 -0.000285589 -0.000283134 -0.000311236 57 1 0.000089870 0.000115752 -0.000335131 58 1 0.000189537 -0.000031958 -0.000014323 59 1 0.000003377 0.000021373 -0.000003355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659806 RMS 0.000081589 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 = 0.18202 NET REACTION COORDINATE UP TO THIS POINT = 5.03561 # 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 2.157745 1.040944 -0.415084 2 6 0 2.054597 -0.609619 -0.122513 3 6 0 3.113036 -0.799612 0.835337 4 6 0 2.918536 -0.258055 2.180400 5 6 0 2.999258 1.303974 1.981735 6 6 0 2.002962 1.749953 0.931924 7 1 0 1.092952 -0.667329 0.395927 8 1 0 1.922645 -0.490377 2.565531 9 1 0 3.684809 -0.586191 2.884756 10 1 0 2.788676 1.749503 2.956966 11 1 0 4.022743 1.585129 1.718853 12 1 0 0.982997 1.597561 1.304021 13 6 0 0.975052 1.384308 -1.318123 14 1 0 0.985875 2.466799 -1.476403 15 1 0 1.041185 0.907491 -2.297651 16 1 0 0.017727 1.126233 -0.859946 17 6 0 3.463280 1.416243 -1.112280 18 1 0 3.605457 0.864083 -2.044469 19 1 0 3.418686 2.478673 -1.364948 20 1 0 4.351443 1.268824 -0.493441 21 6 0 4.422159 -1.363150 0.477967 22 1 0 4.355969 -2.437231 0.723745 23 1 0 4.658982 -1.294831 -0.583339 24 1 0 5.228080 -0.961915 1.096341 25 6 0 2.042870 -1.478923 -1.388409 26 1 0 2.326517 -0.890737 -2.264736 27 1 0 2.788554 -2.274700 -1.312023 28 6 0 0.664280 -2.120381 -1.636007 29 1 0 -0.091995 -1.335820 -1.710539 30 1 0 0.701631 -2.600494 -2.620927 31 6 0 -0.679159 -2.977252 0.319208 32 1 0 -0.895352 -3.818731 0.977413 33 6 0 0.273350 -3.159985 -0.611077 34 6 0 0.993757 -4.477080 -0.723946 35 1 0 2.082839 -4.363185 -0.668084 36 1 0 0.692721 -5.170536 0.063231 37 1 0 0.783715 -4.951386 -1.689271 38 6 0 -1.532771 -1.766601 0.548167 39 1 0 -1.500326 -1.505118 1.613687 40 1 0 -1.155583 -0.894909 0.005477 41 6 0 -3.006183 -1.971828 0.134655 42 1 0 -3.039814 -2.211219 -0.932221 43 1 0 -3.415865 -2.836936 0.668727 44 6 0 -3.827392 -0.737658 0.422751 45 6 0 -4.007289 0.171438 -0.548921 46 1 0 -3.585161 -0.035496 -1.530823 47 6 0 -4.347746 -0.617704 1.825329 48 1 0 -5.122907 -1.371015 2.004973 49 1 0 -3.553224 -0.810506 2.553830 50 1 0 -4.770875 0.360569 2.052233 51 6 0 -4.707439 1.474573 -0.432423 52 1 0 -5.349544 1.670885 -1.290519 53 1 0 -5.291156 1.579178 0.478929 54 17 0 -3.510637 2.852706 -0.420292 55 7 0 2.069625 5.041326 -0.178873 56 1 0 2.632688 5.572074 0.476206 57 1 0 2.321131 5.373878 -1.104749 58 1 0 1.107725 5.324871 -0.025033 59 1 0 2.111387 2.827177 0.737971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2424520 0.1588827 0.1121733 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.5361865626 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000218 -0.000054 0.000051 Rot= 1.000000 -0.000048 -0.000028 -0.000044 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) = -1298.96961243 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 0.10952924D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87887095D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000265 -0.000006419 -0.000011260 2 6 0.000042221 -0.000003700 0.000005773 3 6 0.000040451 -0.000015012 -0.000013209 4 6 0.000012094 -0.000051191 0.000073076 5 6 0.000000480 -0.000018971 0.000016149 6 6 0.000005109 -0.000005653 -0.000009008 7 1 -0.000005922 -0.000001017 0.000008634 8 1 0.000083990 0.000032077 -0.000043833 9 1 -0.000071172 0.000022678 -0.000044378 10 1 -0.000006628 0.000003596 -0.000000609 11 1 0.000016418 0.000010080 -0.000007046 12 1 -0.000032333 -0.000009957 0.000010374 13 6 0.000012560 -0.000036328 0.000001322 14 1 -0.000003841 0.000047157 -0.000006777 15 1 0.000011433 0.000003709 0.000011424 16 1 -0.000015319 -0.000004967 0.000008982 17 6 -0.000006368 -0.000001305 0.000009567 18 1 0.000002761 -0.000004753 0.000002508 19 1 -0.000004366 0.000004500 0.000003145 20 1 -0.000006554 -0.000000469 -0.000005469 21 6 -0.000024781 -0.000027051 0.000012035 22 1 -0.000007154 0.000069655 -0.000019196 23 1 -0.000007439 -0.000012374 0.000013038 24 1 -0.000032160 -0.000003328 -0.000007435 25 6 -0.000002019 0.000000531 -0.000006706 26 1 -0.000004572 -0.000002940 0.000007250 27 1 -0.000000459 0.000001756 -0.000000543 28 6 -0.000001717 -0.000003614 0.000003341 29 1 -0.000002213 0.000000728 0.000000196 30 1 -0.000000826 -0.000002807 -0.000002176 31 6 -0.000001806 -0.000002351 0.000000345 32 1 0.000001025 0.000002507 -0.000002163 33 6 -0.000002244 0.000000616 0.000002509 34 6 0.000016893 -0.000028475 0.000005513 35 1 -0.000041843 -0.000006756 -0.000005435 36 1 0.000015780 0.000028219 -0.000033954 37 1 0.000009712 0.000007274 0.000029759 38 6 -0.000000723 -0.000003632 -0.000000853 39 1 0.000000392 0.000000429 0.000002138 40 1 -0.000000084 -0.000001208 -0.000001570 41 6 -0.000000207 0.000001816 -0.000001103 42 1 -0.000001062 -0.000001522 -0.000001439 43 1 -0.000000100 -0.000000311 0.000000543 44 6 0.000001202 0.000002118 -0.000004540 45 6 0.000003746 -0.000000592 0.000001828 46 1 -0.000001589 -0.000001093 0.000000872 47 6 -0.000004547 -0.000003339 0.000009237 48 1 0.000013461 0.000011448 -0.000000579 49 1 -0.000013258 0.000003817 -0.000011923 50 1 0.000004029 -0.000012128 0.000001041 51 6 0.000005668 0.000003169 -0.000001553 52 1 -0.000001573 -0.000001883 0.000001086 53 1 -0.000001053 -0.000001502 0.000001266 54 17 0.000020817 0.000006508 0.000000495 55 7 -0.000013115 -0.000339103 -0.001104453 56 1 0.000497344 0.000466164 0.000508306 57 1 -0.000137415 -0.000201217 0.000569426 58 1 -0.000356316 0.000075244 0.000031912 59 1 -0.000005075 0.000011174 -0.000005880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104453 RMS 0.000121864 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 = 0.17962 NET REACTION COORDINATE UP TO THIS POINT = 5.21523 # 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 2.155995 1.039889 -0.413152 2 6 0 2.055828 -0.611015 -0.121403 3 6 0 3.116733 -0.799677 0.834011 4 6 0 2.924417 -0.259083 2.179777 5 6 0 3.000987 1.303368 1.982268 6 6 0 2.001561 1.747664 0.934535 7 1 0 1.095367 -0.670692 0.399191 8 1 0 1.929963 -0.493415 2.566576 9 1 0 3.692468 -0.586208 2.882291 10 1 0 2.790804 1.747570 2.958188 11 1 0 4.023341 1.587583 1.717789 12 1 0 0.982479 1.591968 1.308323 13 6 0 0.971843 1.381991 -1.314701 14 1 0 0.980338 2.464794 -1.472074 15 1 0 1.038007 0.906109 -2.294636 16 1 0 0.015370 1.121812 -0.855770 17 6 0 3.460173 1.417568 -1.111544 18 1 0 3.602157 0.866044 -2.044138 19 1 0 3.413722 2.480059 -1.363562 20 1 0 4.349228 1.271217 -0.493808 21 6 0 4.425494 -1.361418 0.473437 22 1 0 4.360923 -2.435359 0.719206 23 1 0 4.659640 -1.292950 -0.588448 24 1 0 5.232295 -0.959276 1.089956 25 6 0 2.042718 -1.479738 -1.387717 26 1 0 2.326131 -0.891284 -2.263929 27 1 0 2.788093 -2.275890 -1.312117 28 6 0 0.663777 -2.120643 -1.634947 29 1 0 -0.092326 -1.335886 -1.708968 30 1 0 0.700638 -2.600479 -2.620031 31 6 0 -0.679835 -2.977867 0.319937 32 1 0 -0.896303 -3.819498 0.977846 33 6 0 0.272754 -3.160484 -0.610286 34 6 0 0.992938 -4.477672 -0.723512 35 1 0 2.081918 -4.363865 -0.669041 36 1 0 0.692895 -5.170690 0.064171 37 1 0 0.781802 -4.952421 -1.688231 38 6 0 -1.533089 -1.767001 0.549136 39 1 0 -1.501671 -1.506638 1.614957 40 1 0 -1.154683 -0.894998 0.007780 41 6 0 -3.006170 -1.970820 0.133674 42 1 0 -3.038689 -2.209602 -0.933384 43 1 0 -3.417250 -2.835877 0.666772 44 6 0 -3.826726 -0.736119 0.421365 45 6 0 -4.005214 0.173286 -0.550273 46 1 0 -3.582421 -0.033734 -1.531871 47 6 0 -4.348116 -0.616005 1.823536 48 1 0 -5.123816 -1.368853 2.002509 49 1 0 -3.554300 -0.809287 2.552604 50 1 0 -4.770858 0.362464 2.050207 51 6 0 -4.704648 1.476831 -0.434117 52 1 0 -5.345986 1.673666 -1.292666 53 1 0 -5.288942 1.581716 0.476829 54 17 0 -3.507059 2.854277 -0.420960 55 7 0 2.056668 5.038541 -0.177561 56 1 0 2.632316 5.585501 0.457038 57 1 0 2.285121 5.357481 -1.113903 58 1 0 1.095280 5.318137 -0.008343 59 1 0 2.106788 2.825533 0.741483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2425664 0.1589620 0.1122180 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.7306444834 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.69D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000257 -0.000068 -0.000043 Rot= 1.000000 -0.000014 -0.000033 -0.000040 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) = -1298.96961063 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 0.10842745D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87914741D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020636 -0.000001979 0.000020793 2 6 -0.000038361 0.000000753 0.000030525 3 6 -0.000038869 0.000016436 -0.000004402 4 6 0.000006758 0.000067925 -0.000096296 5 6 0.000012518 0.000025026 -0.000039960 6 6 -0.000033102 0.000008723 0.000063183 7 1 0.000030786 0.000008509 -0.000024501 8 1 -0.000089568 -0.000029412 0.000045801 9 1 0.000059544 -0.000013035 0.000037100 10 1 0.000006759 -0.000001235 -0.000001235 11 1 -0.000063036 -0.000028118 0.000018777 12 1 0.000093671 0.000029773 -0.000033897 13 6 -0.000042402 0.000040120 0.000027435 14 1 0.000009567 -0.000068005 0.000008962 15 1 -0.000004504 -0.000000102 -0.000017447 16 1 0.000027437 0.000009631 -0.000020028 17 6 -0.000019805 0.000010194 -0.000007579 18 1 0.000004212 0.000002642 -0.000005933 19 1 0.000005894 0.000006485 -0.000004721 20 1 0.000011196 -0.000001312 0.000005641 21 6 0.000040751 0.000057080 -0.000054160 22 1 0.000007844 -0.000083691 0.000027217 23 1 0.000000658 0.000006267 0.000012560 24 1 0.000015411 -0.000005395 0.000003835 25 6 0.000004070 -0.000002485 0.000011004 26 1 0.000004340 0.000003253 -0.000006088 27 1 0.000000007 0.000001727 0.000000764 28 6 -0.000000707 0.000001782 0.000005823 29 1 0.000001748 0.000001680 -0.000001397 30 1 0.000001090 0.000001743 -0.000000132 31 6 0.000000820 -0.000002305 0.000000628 32 1 0.000001598 0.000001287 -0.000000699 33 6 0.000000460 -0.000001903 -0.000000632 34 6 -0.000028511 0.000051732 -0.000007185 35 1 0.000069704 0.000013442 0.000007875 36 1 -0.000025759 -0.000047019 0.000058061 37 1 -0.000017770 -0.000014163 -0.000055873 38 6 -0.000003362 0.000002131 0.000003313 39 1 0.000000055 0.000001430 -0.000005063 40 1 -0.000004762 -0.000005186 0.000003453 41 6 0.000003409 -0.000001855 -0.000000619 42 1 0.000000709 -0.000001075 0.000005388 43 1 0.000004967 0.000004118 -0.000002003 44 6 0.000002746 -0.000000308 -0.000001526 45 6 0.000004539 0.000005750 -0.000006319 46 1 -0.000003657 -0.000002013 0.000000027 47 6 -0.000001138 0.000006200 -0.000009819 48 1 -0.000006747 -0.000010281 0.000003489 49 1 0.000008138 -0.000003560 0.000009018 50 1 -0.000001718 0.000001179 0.000001411 51 6 0.000003871 0.000001686 -0.000004979 52 1 -0.000004513 -0.000004140 0.000002492 53 1 -0.000003861 -0.000003682 0.000001226 54 17 0.000029926 0.000012962 0.000000290 55 7 0.000529828 0.000832103 0.000344594 56 1 -0.000999300 -0.000752576 -0.000862607 57 1 0.000004261 -0.000094270 0.000354690 58 1 0.000434699 0.000007901 0.000151532 59 1 0.000008097 -0.000062564 0.000008190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999300 RMS 0.000147679 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 = 0.17775 NET REACTION COORDINATE UP TO THIS POINT = 5.39298 # 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 2.154441 1.038663 -0.410939 2 6 0 2.056988 -0.612804 -0.120153 3 6 0 3.120014 -0.800247 0.832908 4 6 0 2.929350 -0.260961 2.179529 5 6 0 3.002477 1.301690 1.983441 6 6 0 2.000997 1.745114 0.937537 7 1 0 1.097606 -0.673993 0.402059 8 1 0 1.936167 -0.498179 2.568590 9 1 0 3.699958 -0.587096 2.880011 10 1 0 2.793005 1.744656 2.960081 11 1 0 4.023868 1.587743 1.717813 12 1 0 0.982861 1.588134 1.312580 13 6 0 0.968471 1.379765 -1.310437 14 1 0 0.975022 2.462776 -1.465908 15 1 0 1.034400 0.905479 -2.291186 16 1 0 0.013047 1.117170 -0.850763 17 6 0 3.456876 1.419378 -1.111073 18 1 0 3.598490 0.869024 -2.044434 19 1 0 3.407581 2.482082 -1.362124 20 1 0 4.347287 1.274305 -0.494905 21 6 0 4.429314 -1.359139 0.469084 22 1 0 4.368290 -2.433434 0.715306 23 1 0 4.660563 -1.289980 -0.593420 24 1 0 5.236934 -0.954968 1.083412 25 6 0 2.042867 -1.480605 -1.387023 26 1 0 2.326308 -0.891757 -2.262996 27 1 0 2.787806 -2.277257 -1.312085 28 6 0 0.663438 -2.120590 -1.633935 29 1 0 -0.092256 -1.335370 -1.707198 30 1 0 0.699536 -2.599970 -2.619272 31 6 0 -0.680272 -2.978142 0.320719 32 1 0 -0.897069 -3.820007 0.978222 33 6 0 0.272219 -3.160712 -0.609612 34 6 0 0.991898 -4.478124 -0.723371 35 1 0 2.081023 -4.364869 -0.667586 36 1 0 0.690620 -5.171844 0.063456 37 1 0 0.781412 -4.951790 -1.688904 38 6 0 -1.533100 -1.767055 0.550415 39 1 0 -1.502835 -1.508078 1.616607 40 1 0 -1.153484 -0.894583 0.010651 41 6 0 -3.005761 -1.969521 0.132753 42 1 0 -3.036918 -2.207566 -0.934521 43 1 0 -3.418206 -2.834658 0.664681 44 6 0 -3.825912 -0.734457 0.419995 45 6 0 -4.003028 0.175236 -0.551635 46 1 0 -3.579411 -0.031802 -1.532878 47 6 0 -4.348609 -0.614371 1.821688 48 1 0 -5.124540 -1.367164 1.999882 49 1 0 -3.555518 -0.807716 2.551521 50 1 0 -4.771510 0.364107 2.047979 51 6 0 -4.701938 1.479096 -0.435928 52 1 0 -5.342250 1.676443 -1.295135 53 1 0 -5.287167 1.584082 0.474412 54 17 0 -3.503637 2.855946 -0.421202 55 7 0 2.042549 5.035546 -0.181296 56 1 0 2.616660 5.569567 0.460913 57 1 0 2.272297 5.367452 -1.111800 58 1 0 1.082535 5.314652 -0.005312 59 1 0 2.104285 2.822879 0.744425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2426966 0.1590369 0.1122680 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2063.9571733094 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000193 -0.000049 0.000078 Rot= 1.000000 -0.000048 -0.000014 -0.000033 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) = -1298.96961317 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 0.10955324D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87907104D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004420 0.000009334 -0.000004580 2 6 0.000019988 -0.000007465 -0.000014266 3 6 0.000052448 0.000000185 -0.000006068 4 6 0.000012257 -0.000041753 0.000054040 5 6 0.000012076 -0.000027944 0.000035215 6 6 0.000021354 -0.000030680 -0.000028831 7 1 -0.000016406 -0.000002209 0.000006472 8 1 0.000058952 0.000021573 -0.000032800 9 1 -0.000050480 0.000016112 -0.000023667 10 1 -0.000001974 -0.000001120 -0.000004328 11 1 0.000025263 0.000014366 -0.000008614 12 1 -0.000060336 -0.000015192 0.000017169 13 6 -0.000022082 -0.000008735 0.000019950 14 1 0.000009878 0.000001383 -0.000005303 15 1 -0.000004285 0.000003608 -0.000003035 16 1 0.000020036 0.000009103 -0.000010878 17 6 -0.000025635 0.000037150 0.000003502 18 1 -0.000004411 -0.000000357 0.000008396 19 1 0.000010470 -0.000051103 0.000009916 20 1 -0.000014668 0.000001739 -0.000006559 21 6 0.000019588 -0.000020151 0.000005262 22 1 -0.000009585 0.000075919 -0.000019166 23 1 -0.000009115 -0.000014099 0.000033586 24 1 -0.000054946 -0.000014483 -0.000016219 25 6 -0.000008331 -0.000006897 -0.000003500 26 1 -0.000002601 -0.000001907 0.000002548 27 1 -0.000004521 0.000008633 -0.000001203 28 6 -0.000003429 0.000003839 -0.000000156 29 1 0.000006007 -0.000008246 -0.000001835 30 1 0.000002390 0.000002016 0.000001184 31 6 -0.000003767 -0.000003624 0.000004633 32 1 0.000001509 0.000003639 -0.000002152 33 6 -0.000000946 -0.000003153 0.000001590 34 6 0.000005867 -0.000021581 0.000002231 35 1 -0.000027501 -0.000003642 -0.000003697 36 1 0.000011996 0.000022662 -0.000026018 37 1 0.000011321 0.000007205 0.000020778 38 6 -0.000005443 0.000004277 0.000005445 39 1 -0.000000728 0.000000204 -0.000013641 40 1 -0.000006612 -0.000012268 0.000004325 41 6 0.000005399 -0.000005328 -0.000002082 42 1 0.000000548 -0.000001646 0.000011778 43 1 0.000007196 0.000006849 -0.000003533 44 6 -0.000000036 0.000003445 -0.000002898 45 6 0.000005249 0.000002312 -0.000005218 46 1 -0.000003358 -0.000002325 0.000003487 47 6 -0.000001164 0.000001654 -0.000016883 48 1 -0.000006383 -0.000011256 0.000003816 49 1 0.000010351 -0.000004828 0.000008645 50 1 -0.000003183 0.000007392 0.000002989 51 6 0.000002030 0.000007130 -0.000005661 52 1 -0.000000770 -0.000003906 0.000007266 53 1 0.000000330 -0.000002528 -0.000001123 54 17 0.000022556 0.000009239 0.000001508 55 7 -0.000842803 -0.000646939 -0.000057707 56 1 0.000768671 0.000574859 0.000640751 57 1 -0.000033671 0.000157415 -0.000312922 58 1 0.000099777 -0.000086401 -0.000264638 59 1 0.000001244 0.000048524 -0.000007302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842803 RMS 0.000124178 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 = 0.16824 NET REACTION COORDINATE UP TO THIS POINT = 5.56123 # 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 2.152076 1.037590 -0.409068 2 6 0 2.057898 -0.614322 -0.119035 3 6 0 3.124163 -0.800115 0.830986 4 6 0 2.936530 -0.262261 2.178699 5 6 0 3.005258 1.300833 1.983480 6 6 0 2.000025 1.742716 0.940245 7 1 0 1.099916 -0.677721 0.405754 8 1 0 1.945105 -0.502500 2.571090 9 1 0 3.710542 -0.587101 2.876409 10 1 0 2.797083 1.742493 2.960990 11 1 0 4.025411 1.589798 1.715432 12 1 0 0.982981 1.582573 1.317728 13 6 0 0.964095 1.377628 -1.306178 14 1 0 0.970334 2.460351 -1.462285 15 1 0 1.027677 0.902837 -2.286866 16 1 0 0.009882 1.115332 -0.844239 17 6 0 3.452526 1.420542 -1.111424 18 1 0 3.592767 0.871206 -2.045584 19 1 0 3.401674 2.483199 -1.361349 20 1 0 4.344263 1.275946 -0.497233 21 6 0 4.433464 -1.356370 0.463206 22 1 0 4.374838 -2.430626 0.709230 23 1 0 4.661668 -1.286615 -0.599890 24 1 0 5.241878 -0.950968 1.075469 25 6 0 2.042231 -1.481465 -1.386349 26 1 0 2.325238 -0.892315 -2.262257 27 1 0 2.786951 -2.278389 -1.312356 28 6 0 0.662501 -2.120956 -1.632582 29 1 0 -0.093026 -1.335588 -1.705261 30 1 0 0.697972 -2.600097 -2.618046 31 6 0 -0.680990 -2.978601 0.322086 32 1 0 -0.897971 -3.820515 0.979432 33 6 0 0.271384 -3.161208 -0.608355 34 6 0 0.991075 -4.478567 -0.722246 35 1 0 2.080088 -4.365465 -0.663999 36 1 0 0.688131 -5.173121 0.063176 37 1 0 0.782621 -4.951091 -1.688775 38 6 0 -1.533409 -1.767252 0.552001 39 1 0 -1.504134 -1.509248 1.618413 40 1 0 -1.152656 -0.894560 0.013476 41 6 0 -3.005665 -1.968485 0.132459 42 1 0 -3.035582 -2.206350 -0.934860 43 1 0 -3.419423 -2.833379 0.663692 44 6 0 -3.825343 -0.732877 0.418737 45 6 0 -4.000780 0.176858 -0.553170 46 1 0 -3.576078 -0.030486 -1.533881 47 6 0 -4.349654 -0.612410 1.819789 48 1 0 -5.126302 -1.364726 1.997060 49 1 0 -3.557543 -0.806247 2.550601 50 1 0 -4.772219 0.366370 2.045509 51 6 0 -4.699224 1.481048 -0.438471 52 1 0 -5.338501 1.678516 -1.298403 53 1 0 -5.285364 1.586523 0.471216 54 17 0 -3.500385 2.857409 -0.422794 55 7 0 2.031099 5.032149 -0.178018 56 1 0 2.589514 5.578558 0.471564 57 1 0 2.271149 5.365079 -1.105571 58 1 0 1.065088 5.300849 -0.021505 59 1 0 2.100242 2.821089 0.747896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2428385 0.1590997 0.1123072 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.1480559640 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000238 -0.000043 0.000014 Rot= 1.000000 -0.000029 -0.000024 -0.000040 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) = -1298.96961362 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 0.10956283D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87946664D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019902 -0.000061149 0.000027760 2 6 0.000045403 0.000002516 0.000086455 3 6 -0.000043831 -0.000016380 -0.000000198 4 6 0.000002484 -0.000080472 0.000107850 5 6 0.000040079 0.000006465 -0.000035300 6 6 -0.000050202 -0.000014532 0.000089973 7 1 0.000056861 0.000007981 -0.000026677 8 1 0.000196659 0.000081868 -0.000107866 9 1 -0.000175951 0.000067710 -0.000119257 10 1 0.000000672 0.000008967 -0.000014056 11 1 -0.000098908 -0.000037818 0.000032706 12 1 0.000102232 0.000033229 -0.000048036 13 6 0.000030075 -0.000088779 -0.000014934 14 1 -0.000017974 0.000121672 -0.000034763 15 1 0.000029629 0.000004659 0.000017917 16 1 -0.000077983 -0.000022422 0.000034985 17 6 -0.000008293 -0.000056863 -0.000005483 18 1 0.000011131 -0.000004527 0.000006532 19 1 -0.000007092 0.000094719 -0.000018243 20 1 0.000040568 -0.000006295 0.000010601 21 6 -0.000050787 0.000066462 -0.000064958 22 1 0.000000095 -0.000060627 0.000019076 23 1 -0.000011214 -0.000000147 0.000016450 24 1 0.000011030 0.000005212 0.000012649 25 6 0.000005077 0.000006827 0.000014481 26 1 -0.000000031 0.000007876 -0.000005355 27 1 0.000007245 -0.000005824 0.000002171 28 6 -0.000005864 -0.000001475 0.000006301 29 1 -0.000009430 0.000009528 -0.000002194 30 1 -0.000001111 -0.000003081 -0.000004290 31 6 -0.000003170 -0.000000681 0.000000637 32 1 -0.000000267 -0.000005584 0.000003097 33 6 -0.000004649 0.000004596 0.000002522 34 6 0.000015250 -0.000019689 -0.000003001 35 1 -0.000022008 -0.000005187 -0.000004742 36 1 0.000011598 0.000013915 -0.000017660 37 1 0.000002468 0.000004254 0.000024839 38 6 -0.000000407 -0.000006235 0.000004072 39 1 0.000001747 0.000001473 0.000005753 40 1 0.000001070 0.000004778 -0.000007528 41 6 -0.000000503 0.000006527 -0.000001904 42 1 -0.000005620 -0.000005129 -0.000008161 43 1 -0.000003572 -0.000009186 0.000005482 44 6 0.000002169 0.000001901 -0.000005729 45 6 0.000006941 -0.000000666 -0.000002838 46 1 -0.000006421 -0.000003450 0.000002878 47 6 -0.000006072 -0.000001752 -0.000002124 48 1 0.000008157 0.000003137 0.000002460 49 1 -0.000005931 0.000000456 -0.000005002 50 1 0.000002910 -0.000007814 0.000003758 51 6 0.000004361 0.000000594 -0.000004043 52 1 -0.000009172 -0.000004815 0.000000975 53 1 -0.000002636 -0.000004547 0.000003466 54 17 0.000035482 0.000021145 0.000002712 55 7 0.000559144 0.000542171 0.000816626 56 1 -0.000635550 -0.000603551 -0.000563722 57 1 0.000222181 0.000026993 -0.000474260 58 1 -0.000176977 0.000034005 0.000220227 59 1 0.000008810 -0.000052961 0.000016914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816626 RMS 0.000129654 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 = 0.17895 NET REACTION COORDINATE UP TO THIS POINT = 5.74017 # 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 2.151038 1.036793 -0.407271 2 6 0 2.059007 -0.615437 -0.118447 3 6 0 3.126625 -0.801073 0.829606 4 6 0 2.940399 -0.263936 2.177657 5 6 0 3.008922 1.298830 1.983763 6 6 0 2.001422 1.740755 0.942943 7 1 0 1.102077 -0.679989 0.407826 8 1 0 1.949659 -0.503354 2.569658 9 1 0 3.713691 -0.589279 2.874698 10 1 0 2.802674 1.739815 2.961982 11 1 0 4.028216 1.587987 1.713950 12 1 0 0.985440 1.579985 1.322299 13 6 0 0.960505 1.376263 -1.301456 14 1 0 0.963633 2.459661 -1.455397 15 1 0 1.023778 0.903577 -2.283149 16 1 0 0.007530 1.110583 -0.838211 17 6 0 3.449507 1.422080 -1.112298 18 1 0 3.588572 0.873650 -2.047163 19 1 0 3.396113 2.485029 -1.361456 20 1 0 4.343038 1.278468 -0.500213 21 6 0 4.435515 -1.355996 0.459244 22 1 0 4.378736 -2.430396 0.705186 23 1 0 4.661467 -1.285789 -0.604246 24 1 0 5.244703 -0.949798 1.069949 25 6 0 2.041703 -1.481593 -1.386392 26 1 0 2.323462 -0.891761 -2.262223 27 1 0 2.786582 -2.278510 -1.313947 28 6 0 0.661684 -2.120997 -1.631397 29 1 0 -0.093851 -1.335580 -1.703428 30 1 0 0.696306 -2.600111 -2.616916 31 6 0 -0.681227 -2.978813 0.323521 32 1 0 -0.898042 -3.820728 0.980904 33 6 0 0.271140 -3.161256 -0.606978 34 6 0 0.990993 -4.478524 -0.720970 35 1 0 2.079923 -4.365149 -0.665183 36 1 0 0.689937 -5.172222 0.065678 37 1 0 0.780703 -4.952193 -1.686372 38 6 0 -1.533732 -1.767501 0.553346 39 1 0 -1.505791 -1.510445 1.620018 40 1 0 -1.151939 -0.894470 0.016101 41 6 0 -3.005529 -1.967748 0.131599 42 1 0 -3.034104 -2.205214 -0.935863 43 1 0 -3.420609 -2.832572 0.661943 44 6 0 -3.824785 -0.731673 0.417136 45 6 0 -3.998321 0.178482 -0.554755 46 1 0 -3.572590 -0.028940 -1.535004 47 6 0 -4.350793 -0.611237 1.817559 48 1 0 -5.127615 -1.363576 1.993885 49 1 0 -3.559571 -0.805047 2.549323 50 1 0 -4.773668 0.367500 2.042812 51 6 0 -4.695942 1.483171 -0.440593 52 1 0 -5.334080 1.681323 -1.301235 53 1 0 -5.283068 1.588862 0.468438 54 17 0 -3.496083 2.858736 -0.423148 55 7 0 2.015272 5.030819 -0.178417 56 1 0 2.582072 5.571558 0.465879 57 1 0 2.241631 5.368221 -1.108989 58 1 0 1.050842 5.296517 -0.004733 59 1 0 2.100266 2.819087 0.750824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2429507 0.1592004 0.1123606 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.4064925650 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000274 -0.000053 0.000044 Rot= 1.000000 -0.000054 -0.000031 -0.000042 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) = -1298.96961498 A.U. after 10 cycles NFock= 10 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 0.10953999D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87958447D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011317 0.000046353 -0.000014480 2 6 -0.000062507 -0.000009659 -0.000060842 3 6 0.000027157 0.000010448 -0.000013660 4 6 0.000068404 0.000073814 -0.000226417 5 6 -0.000056020 0.000053257 -0.000011102 6 6 0.000016710 0.000023314 -0.000027569 7 1 -0.000039752 0.000002056 0.000006634 8 1 -0.000341463 -0.000118912 0.000161544 9 1 0.000239734 -0.000100093 0.000165443 10 1 -0.000011184 0.000009947 -0.000010728 11 1 0.000091357 0.000042144 -0.000029629 12 1 -0.000043075 -0.000008104 0.000009917 13 6 -0.000061004 0.000046036 0.000068519 14 1 0.000030808 -0.000097908 0.000024937 15 1 -0.000009252 -0.000004601 -0.000003208 16 1 0.000091905 0.000033986 -0.000058049 17 6 -0.000009054 0.000028266 0.000029416 18 1 0.000000185 -0.000004891 0.000007118 19 1 0.000017770 -0.000043056 0.000013478 20 1 -0.000048884 0.000006827 -0.000025399 21 6 0.000070054 0.000007766 -0.000023498 22 1 -0.000007942 -0.000040995 0.000018043 23 1 0.000005431 0.000007606 -0.000016127 24 1 0.000027684 -0.000001239 0.000017931 25 6 -0.000008169 0.000001920 0.000012637 26 1 0.000007822 0.000012078 -0.000015768 27 1 0.000007358 -0.000008143 0.000002162 28 6 -0.000008977 0.000005167 -0.000002121 29 1 -0.000001197 0.000005241 -0.000005922 30 1 0.000000083 0.000000030 -0.000003606 31 6 0.000006249 -0.000002109 -0.000004663 32 1 0.000000736 -0.000009374 0.000005315 33 6 -0.000005580 -0.000004263 0.000004991 34 6 -0.000034140 0.000062744 -0.000004967 35 1 0.000087959 0.000018830 0.000009347 36 1 -0.000029357 -0.000063334 0.000074254 37 1 -0.000023042 -0.000021450 -0.000072596 38 6 -0.000005190 0.000001845 0.000005515 39 1 0.000002790 0.000001913 -0.000001979 40 1 -0.000003003 0.000002440 -0.000001296 41 6 0.000001118 0.000000821 -0.000003095 42 1 -0.000000811 -0.000002010 0.000001290 43 1 0.000003285 -0.000000574 0.000000061 44 6 -0.000002218 0.000014228 -0.000012639 45 6 0.000005907 -0.000008637 0.000009949 46 1 -0.000002689 -0.000002313 0.000004759 47 6 -0.000000999 -0.000002128 -0.000009242 48 1 0.000002207 -0.000002108 0.000001025 49 1 0.000000722 -0.000002456 -0.000000738 50 1 -0.000000416 0.000001710 0.000002596 51 6 0.000004405 0.000001887 -0.000005492 52 1 0.000002914 -0.000003568 0.000009015 53 1 0.000000580 -0.000001276 0.000001103 54 17 0.000019001 0.000000526 0.000000881 55 7 -0.000464614 -0.000078424 -0.000714582 56 1 0.000245893 0.000289017 0.000224694 57 1 -0.000105258 -0.000175284 0.000564872 58 1 0.000306200 -0.000036794 -0.000068213 59 1 0.000004686 0.000041486 -0.000009815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714582 RMS 0.000101409 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 = 0.17674 NET REACTION COORDINATE UP TO THIS POINT = 5.91692 # 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 2.149957 1.036602 -0.405831 2 6 0 2.058801 -0.616086 -0.117963 3 6 0 3.128581 -0.801304 0.828075 4 6 0 2.944659 -0.265684 2.177303 5 6 0 3.008423 1.298152 1.984718 6 6 0 1.999755 1.739436 0.944812 7 1 0 1.102608 -0.681415 0.409746 8 1 0 1.955169 -0.509820 2.573508 9 1 0 3.722676 -0.589689 2.871464 10 1 0 2.801432 1.737663 2.963424 11 1 0 4.027191 1.590169 1.714763 12 1 0 0.984060 1.576877 1.324367 13 6 0 0.959744 1.376257 -1.299859 14 1 0 0.963115 2.459554 -1.452097 15 1 0 1.023334 0.904780 -2.282124 16 1 0 0.006877 1.110246 -0.837502 17 6 0 3.448211 1.422657 -1.110476 18 1 0 3.587850 0.874006 -2.045093 19 1 0 3.394567 2.485324 -1.359945 20 1 0 4.341493 1.279812 -0.498193 21 6 0 4.437666 -1.354756 0.454773 22 1 0 4.382831 -2.429269 0.701612 23 1 0 4.661141 -1.284536 -0.609339 24 1 0 5.247918 -0.947399 1.063556 25 6 0 2.040460 -1.481394 -1.386459 26 1 0 2.321555 -0.890985 -2.262183 27 1 0 2.785413 -2.278365 -1.315055 28 6 0 0.660319 -2.120767 -1.630703 29 1 0 -0.095305 -1.335366 -1.702052 30 1 0 0.694271 -2.599666 -2.616356 31 6 0 -0.681358 -2.979031 0.324758 32 1 0 -0.897760 -3.821031 0.982174 33 6 0 0.270597 -3.161258 -0.606176 34 6 0 0.990745 -4.478330 -0.720502 35 1 0 2.079972 -4.364788 -0.663046 36 1 0 0.688548 -5.173074 0.065386 37 1 0 0.781541 -4.950974 -1.687015 38 6 0 -1.533893 -1.767777 0.554881 39 1 0 -1.507023 -1.511773 1.621830 40 1 0 -1.151353 -0.894259 0.018935 41 6 0 -3.005241 -1.967288 0.131200 42 1 0 -3.032552 -2.204154 -0.936443 43 1 0 -3.421280 -2.832272 0.660541 44 6 0 -3.824310 -0.731016 0.416367 45 6 0 -3.996410 0.179562 -0.555369 46 1 0 -3.569806 -0.027758 -1.535264 47 6 0 -4.351697 -0.610982 1.816298 48 1 0 -5.128634 -1.363470 1.991605 49 1 0 -3.561184 -0.804967 2.548811 50 1 0 -4.774917 0.367641 2.041417 51 6 0 -4.693398 1.484601 -0.441509 52 1 0 -5.331278 1.682979 -1.302253 53 1 0 -5.280586 1.590736 0.467416 54 17 0 -3.492822 2.859467 -0.424117 55 7 0 2.005204 5.028326 -0.177830 56 1 0 2.602626 5.574697 0.436855 57 1 0 2.199040 5.349743 -1.121576 58 1 0 1.051071 5.306544 0.027482 59 1 0 2.096799 2.818248 0.753692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2430426 0.1592767 0.1124082 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.5464421514 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000095 -0.000023 -0.000008 Rot= 1.000000 -0.000024 -0.000034 -0.000022 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) = -1298.96961170 A.U. after 10 cycles NFock= 10 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 0.10928754D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87962285D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004559 -0.000044398 0.000045831 2 6 0.000084192 0.000003451 0.000071917 3 6 0.000002787 -0.000009100 0.000011620 4 6 -0.000047900 -0.000142946 0.000312360 5 6 0.000083527 -0.000093838 0.000045222 6 6 -0.000011184 -0.000050186 0.000028572 7 1 0.000035455 -0.000002516 -0.000012776 8 1 0.000465117 0.000175243 -0.000238095 9 1 -0.000354778 0.000139363 -0.000230501 10 1 0.000009512 -0.000008916 0.000007360 11 1 -0.000089409 -0.000044140 0.000035251 12 1 0.000000296 -0.000001263 -0.000004949 13 6 0.000048215 -0.000056238 -0.000071056 14 1 -0.000023769 0.000125246 -0.000042677 15 1 0.000003243 0.000000760 0.000001731 16 1 -0.000117792 -0.000038330 0.000065444 17 6 -0.000001230 -0.000026243 -0.000012761 18 1 0.000010876 -0.000006506 -0.000020331 19 1 -0.000014185 0.000069769 -0.000024905 20 1 0.000058798 -0.000019785 0.000032748 21 6 -0.000043212 -0.000008876 0.000004365 22 1 -0.000012591 0.000086635 -0.000033372 23 1 -0.000009198 -0.000014962 0.000061908 24 1 -0.000062787 -0.000005454 -0.000026435 25 6 -0.000001423 0.000001337 -0.000001090 26 1 -0.000002390 -0.000005671 0.000007622 27 1 -0.000001645 0.000003655 0.000002069 28 6 -0.000003093 0.000005131 -0.000003972 29 1 -0.000000541 -0.000000987 -0.000000256 30 1 0.000000523 0.000000776 0.000001268 31 6 -0.000009924 0.000002492 0.000008242 32 1 -0.000004070 -0.000003040 0.000002469 33 6 -0.000001112 -0.000000053 0.000002230 34 6 0.000057963 -0.000126305 0.000010896 35 1 -0.000164531 -0.000027661 -0.000017839 36 1 0.000061821 0.000114405 -0.000141033 37 1 0.000046364 0.000038751 0.000130727 38 6 -0.000002028 0.000000066 0.000006013 39 1 -0.000001106 -0.000001287 -0.000009110 40 1 -0.000001695 -0.000005942 0.000001638 41 6 0.000004736 -0.000003697 -0.000004489 42 1 -0.000001234 -0.000000311 0.000009690 43 1 0.000002074 0.000004032 -0.000001423 44 6 -0.000002265 0.000003086 -0.000003111 45 6 0.000005885 -0.000005135 0.000004868 46 1 -0.000004175 -0.000001801 0.000005301 47 6 -0.000005991 -0.000012545 -0.000000692 48 1 0.000009788 0.000010278 0.000000842 49 1 -0.000008963 0.000002577 -0.000009216 50 1 0.000001718 -0.000000973 0.000002570 51 6 0.000007982 -0.000001848 0.000003258 52 1 -0.000012165 -0.000002244 -0.000008585 53 1 -0.000005136 -0.000003032 0.000006422 54 17 0.000030091 0.000010779 0.000002745 55 7 0.001118385 0.000859899 0.000057218 56 1 -0.000932404 -0.000731251 -0.000907535 57 1 -0.000084620 -0.000187290 0.000729530 58 1 -0.000096120 0.000054983 0.000111760 59 1 -0.000010123 -0.000017948 -0.000005495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118385 RMS 0.000179168 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 = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 6.09037 # 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 2.148885 1.036351 -0.404753 2 6 0 2.059078 -0.616500 -0.117649 3 6 0 3.129689 -0.801524 0.827294 4 6 0 2.946544 -0.266488 2.176797 5 6 0 3.009844 1.297281 1.984947 6 6 0 1.999822 1.738477 0.946404 7 1 0 1.103455 -0.682660 0.410863 8 1 0 1.957462 -0.510522 2.573036 9 1 0 3.724486 -0.590652 2.870452 10 1 0 2.803866 1.736361 2.964060 11 1 0 4.028112 1.589680 1.713921 12 1 0 0.984701 1.575320 1.326983 13 6 0 0.957412 1.375664 -1.297267 14 1 0 0.960232 2.459025 -1.449920 15 1 0 1.019897 0.903938 -2.279460 16 1 0 0.005169 1.109422 -0.833536 17 6 0 3.446070 1.423687 -1.110678 18 1 0 3.584836 0.875922 -2.045957 19 1 0 3.391332 2.486612 -1.359109 20 1 0 4.340230 1.280804 -0.499665 21 6 0 4.438613 -1.354075 0.452542 22 1 0 4.384467 -2.428753 0.698418 23 1 0 4.661159 -1.282929 -0.611679 24 1 0 5.249106 -0.946799 1.060950 25 6 0 2.040037 -1.481263 -1.386505 26 1 0 2.320675 -0.890519 -2.262138 27 1 0 2.785032 -2.278253 -1.315786 28 6 0 0.659777 -2.120576 -1.630322 29 1 0 -0.095887 -1.335185 -1.701212 30 1 0 0.693357 -2.599277 -2.616092 31 6 0 -0.681495 -2.979394 0.325171 32 1 0 -0.897748 -3.821541 0.982440 33 6 0 0.270390 -3.161299 -0.605905 34 6 0 0.990760 -4.478216 -0.720563 35 1 0 2.079755 -4.364388 -0.664416 36 1 0 0.689782 -5.172572 0.065736 37 1 0 0.780785 -4.951383 -1.686417 38 6 0 -1.534057 -1.768214 0.555573 39 1 0 -1.507628 -1.512769 1.622675 40 1 0 -1.151127 -0.894473 0.020257 41 6 0 -3.005265 -1.967221 0.131082 42 1 0 -3.032126 -2.203978 -0.936603 43 1 0 -3.421913 -2.832101 0.660141 44 6 0 -3.823985 -0.730624 0.415929 45 6 0 -3.994828 0.180328 -0.555719 46 1 0 -3.567620 -0.027001 -1.535351 47 6 0 -4.352427 -0.610704 1.815479 48 1 0 -5.130091 -1.362660 1.989899 49 1 0 -3.562645 -0.805558 2.548565 50 1 0 -4.775075 0.368170 2.040611 51 6 0 -4.691205 1.485720 -0.442098 52 1 0 -5.328555 1.684537 -1.303159 53 1 0 -5.278785 1.592091 0.466547 54 17 0 -3.489885 2.860037 -0.423956 55 7 0 1.998540 5.027358 -0.179411 56 1 0 2.557818 5.574477 0.466904 57 1 0 2.232347 5.359149 -1.108581 58 1 0 1.032703 5.291033 -0.016279 59 1 0 2.096140 2.817308 0.755459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2430960 0.1593511 0.1124477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.7441030236 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000192 -0.000032 0.000001 Rot= 1.000000 -0.000042 -0.000004 -0.000031 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) = -1298.96961632 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 0.10960265D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87987752D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003381 -0.000013255 0.000034831 2 6 0.000031870 -0.000003441 0.000010720 3 6 0.000017234 0.000003828 0.000018253 4 6 -0.000031985 -0.000067651 0.000173025 5 6 0.000065339 -0.000069383 0.000047607 6 6 0.000015027 -0.000028874 -0.000026825 7 1 -0.000007132 -0.000008237 0.000004657 8 1 0.000250380 0.000091728 -0.000129540 9 1 -0.000181658 0.000072856 -0.000114050 10 1 0.000005892 -0.000012380 0.000009520 11 1 -0.000031765 -0.000017830 0.000019051 12 1 -0.000049594 -0.000013716 0.000016228 13 6 0.000005469 -0.000009259 -0.000047145 14 1 -0.000003774 0.000045248 -0.000020731 15 1 -0.000003103 0.000001451 -0.000013989 16 1 -0.000066702 -0.000022688 0.000033005 17 6 -0.000009623 0.000003827 -0.000026933 18 1 0.000008400 0.000000427 -0.000014203 19 1 0.000000149 0.000025427 -0.000015884 20 1 0.000050205 -0.000012343 0.000031909 21 6 -0.000010566 0.000005607 -0.000010409 22 1 -0.000010948 0.000034135 -0.000012412 23 1 -0.000006299 -0.000008052 0.000041469 24 1 -0.000026625 -0.000001820 -0.000007574 25 6 -0.000008009 0.000000835 0.000000887 26 1 0.000001219 -0.000000387 0.000002003 27 1 -0.000000201 0.000002349 0.000001132 28 6 -0.000002414 0.000002194 -0.000005731 29 1 -0.000000465 0.000001807 -0.000001782 30 1 0.000000778 0.000002932 0.000003037 31 6 -0.000005152 0.000000533 0.000004258 32 1 -0.000001930 -0.000004746 0.000003529 33 6 -0.000000668 -0.000003668 -0.000003845 34 6 -0.000006537 -0.000003915 -0.000005073 35 1 0.000005799 0.000001284 -0.000000668 36 1 -0.000000578 -0.000003073 0.000000534 37 1 0.000001569 0.000002334 0.000001182 38 6 -0.000006881 0.000008467 0.000005674 39 1 -0.000002393 -0.000002444 -0.000016904 40 1 -0.000005870 -0.000009665 0.000006267 41 6 0.000002291 -0.000005780 -0.000001807 42 1 0.000002838 0.000001225 0.000013656 43 1 0.000007345 0.000012671 -0.000007404 44 6 -0.000005669 0.000018258 -0.000015278 45 6 0.000005860 -0.000017554 0.000021568 46 1 -0.000002271 -0.000001755 0.000006725 47 6 -0.000001521 -0.000008593 0.000003314 48 1 0.000015040 0.000013592 -0.000002686 49 1 -0.000013692 0.000002793 -0.000014794 50 1 0.000000979 -0.000004435 0.000001920 51 6 0.000008547 -0.000004570 -0.000002203 52 1 -0.000000621 -0.000001692 0.000000843 53 1 -0.000002770 -0.000000501 0.000006114 54 17 0.000018384 -0.000002547 0.000002566 55 7 0.000302677 -0.000331233 0.000574380 56 1 0.000009244 -0.000014928 -0.000039311 57 1 0.000177245 0.000231786 -0.000611531 58 1 -0.000496163 0.000112645 0.000077276 59 1 -0.000002824 0.000010177 -0.000008431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611531 RMS 0.000091404 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 = 0.17568 NET REACTION COORDINATE UP TO THIS POINT = 6.26605 # 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 2.149171 1.036753 -0.406518 2 6 0 2.058604 -0.615717 -0.118206 3 6 0 3.127720 -0.800672 0.828445 4 6 0 2.942932 -0.264394 2.177038 5 6 0 3.009772 1.298663 1.983436 6 6 0 2.000611 1.740166 0.944040 7 1 0 1.102298 -0.681374 0.409105 8 1 0 1.952859 -0.505535 2.571063 9 1 0 3.718334 -0.589123 2.872644 10 1 0 2.804479 1.739191 2.962024 11 1 0 4.028529 1.588842 1.712367 12 1 0 0.985173 1.578373 1.324585 13 6 0 0.957770 1.375827 -1.299483 14 1 0 0.962211 2.458752 -1.455028 15 1 0 1.019109 0.901758 -2.280650 16 1 0 0.005287 1.111955 -0.834748 17 6 0 3.446638 1.422957 -1.112690 18 1 0 3.584823 0.875165 -2.048048 19 1 0 3.392905 2.485920 -1.361055 20 1 0 4.340832 1.279221 -0.501751 21 6 0 4.436666 -1.354327 0.456421 22 1 0 4.380654 -2.428893 0.701898 23 1 0 4.661588 -1.283449 -0.607131 24 1 0 5.246025 -0.947969 1.066744 25 6 0 2.040829 -1.481390 -1.386439 26 1 0 2.322602 -0.891255 -2.262136 27 1 0 2.785652 -2.278436 -1.314366 28 6 0 0.660714 -2.120589 -1.631426 29 1 0 -0.094827 -1.335107 -1.702751 30 1 0 0.695047 -2.599012 -2.617293 31 6 0 -0.681880 -2.979957 0.323065 32 1 0 -0.898707 -3.822397 0.979820 33 6 0 0.270413 -3.161660 -0.607653 34 6 0 0.990564 -4.478694 -0.722473 35 1 0 2.079663 -4.365504 -0.661384 36 1 0 0.685821 -5.174953 0.061115 37 1 0 0.784250 -4.949358 -1.690580 38 6 0 -1.534103 -1.768620 0.553816 39 1 0 -1.505903 -1.512129 1.620568 40 1 0 -1.152209 -0.895418 0.017030 41 6 0 -3.005945 -1.968148 0.132150 42 1 0 -3.034674 -2.205756 -0.935231 43 1 0 -3.421470 -2.832615 0.662611 44 6 0 -3.824218 -0.731386 0.417584 45 6 0 -3.995975 0.179316 -0.554065 46 1 0 -3.570073 -0.028476 -1.534135 47 6 0 -4.350850 -0.610980 1.817716 48 1 0 -5.127861 -1.363153 1.993533 49 1 0 -3.560032 -0.805180 2.549741 50 1 0 -4.773616 0.367770 2.043058 51 6 0 -4.691595 1.485051 -0.439885 52 1 0 -5.329968 1.684027 -1.300126 53 1 0 -5.277904 1.591972 0.469510 54 17 0 -3.489486 2.858767 -0.423633 55 7 0 2.002970 5.029227 -0.176370 56 1 0 2.524578 5.580027 0.501931 57 1 0 2.274477 5.376148 -1.093221 58 1 0 1.023182 5.275841 -0.054734 59 1 0 2.098531 2.818707 0.752277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2429908 0.1593691 0.1124476 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.6681262160 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000035 0.000047 0.000027 Rot= 1.000000 -0.000050 -0.000001 -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) = -1298.96959819 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 0.11017308D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88038756D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004842 -0.000016221 -0.000002086 2 6 0.000002384 0.000007068 -0.000010671 3 6 -0.000045591 -0.000008647 0.000008503 4 6 0.000024164 -0.000009818 0.000001532 5 6 -0.000043150 0.000018321 -0.000016460 6 6 -0.000012222 0.000015561 0.000008308 7 1 -0.000024145 0.000007099 0.000013461 8 1 -0.000051987 -0.000004770 0.000023900 9 1 0.000029161 -0.000028902 0.000020272 10 1 -0.000018475 0.000014460 0.000009858 11 1 0.000041479 0.000013147 -0.000014870 12 1 -0.000007902 0.000008025 0.000002152 13 6 0.000037540 -0.000028327 -0.000013683 14 1 -0.000013342 0.000050670 -0.000009193 15 1 0.000013941 0.000001181 0.000008122 16 1 -0.000035767 -0.000009319 0.000018533 17 6 0.000028370 -0.000041989 0.000004032 18 1 0.000006945 -0.000004557 -0.000001141 19 1 -0.000006070 0.000046396 -0.000006748 20 1 -0.000004567 -0.000003070 0.000000263 21 6 0.000022526 -0.000014596 0.000026647 22 1 0.000004340 -0.000038824 0.000012811 23 1 0.000019154 0.000011336 -0.000087035 24 1 0.000048332 0.000003649 0.000009538 25 6 0.000012518 -0.000002275 -0.000015033 26 1 -0.000007365 -0.000009459 0.000008929 27 1 -0.000005950 0.000000703 -0.000003935 28 6 0.000004417 -0.000005718 0.000004390 29 1 -0.000001520 -0.000004221 0.000005258 30 1 -0.000001876 -0.000001692 0.000000332 31 6 -0.000002332 -0.000002317 -0.000001985 32 1 0.000002215 0.000011215 -0.000007878 33 6 -0.000002839 0.000003045 0.000007639 34 6 0.000067935 -0.000133307 0.000015283 35 1 -0.000177549 -0.000030681 -0.000024867 36 1 0.000071191 0.000128612 -0.000146087 37 1 0.000043153 0.000038863 0.000141602 38 6 0.000012949 -0.000024195 -0.000005377 39 1 0.000002444 0.000001075 0.000031520 40 1 0.000015834 0.000024151 -0.000015426 41 6 -0.000012580 0.000018504 0.000002940 42 1 -0.000004568 -0.000001406 -0.000029502 43 1 -0.000017913 -0.000022552 0.000014482 44 6 0.000004476 -0.000009135 0.000003194 45 6 -0.000005638 0.000018059 -0.000006469 46 1 0.000005402 0.000002104 -0.000013428 47 6 0.000006272 0.000017461 -0.000007204 48 1 -0.000029385 -0.000024898 0.000004653 49 1 0.000025058 -0.000006679 0.000026328 50 1 -0.000003317 0.000011345 -0.000004130 51 6 0.000013320 -0.000008860 0.000003815 52 1 -0.000002943 0.000001760 -0.000011550 53 1 -0.000002550 0.000000767 0.000009423 54 17 0.000014030 -0.000001322 0.000003031 55 7 -0.000350791 0.002097686 0.000002402 56 1 -0.001346322 -0.001182802 -0.001652257 57 1 -0.000621662 -0.000609958 0.001937354 58 1 0.002279842 -0.000304239 -0.000279161 59 1 -0.000003918 0.000022492 -0.000004330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279842 RMS 0.000340488 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 = 0.17828 NET REACTION COORDINATE UP TO THIS POINT = 6.44433 # 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 2.149562 1.036717 -0.408952 2 6 0 2.057925 -0.615402 -0.118889 3 6 0 3.125234 -0.799966 0.829906 4 6 0 2.938813 -0.261364 2.177347 5 6 0 3.005913 1.301698 1.981893 6 6 0 1.998364 1.741793 0.940344 7 1 0 1.100687 -0.679872 0.406792 8 1 0 1.947962 -0.501548 2.570064 9 1 0 3.712922 -0.585423 2.874700 10 1 0 2.798817 1.743496 2.959484 11 1 0 4.025205 1.591717 1.712241 12 1 0 0.982250 1.579929 1.319135 13 6 0 0.960178 1.375030 -1.304790 14 1 0 0.964369 2.457994 -1.460969 15 1 0 1.023849 0.900240 -2.285419 16 1 0 0.006710 1.111218 -0.842031 17 6 0 3.448735 1.421171 -1.112788 18 1 0 3.588762 0.871635 -2.046785 19 1 0 3.396232 2.483659 -1.363392 20 1 0 4.341414 1.278087 -0.499605 21 6 0 4.433897 -1.356070 0.460972 22 1 0 4.375757 -2.430102 0.708258 23 1 0 4.660451 -1.287462 -0.602462 24 1 0 5.243031 -0.949837 1.071866 25 6 0 2.041806 -1.482389 -1.386246 26 1 0 2.325253 -0.893213 -2.262066 27 1 0 2.786177 -2.279688 -1.312233 28 6 0 0.661888 -2.121385 -1.632959 29 1 0 -0.093540 -1.335863 -1.705002 30 1 0 0.697317 -2.599599 -2.618892 31 6 0 -0.682107 -2.981125 0.320507 32 1 0 -0.899463 -3.823765 0.976841 33 6 0 0.270543 -3.162722 -0.609852 34 6 0 0.990261 -4.479966 -0.725102 35 1 0 2.079157 -4.366860 -0.666901 36 1 0 0.687550 -5.175267 0.059580 37 1 0 0.781781 -4.951594 -1.691964 38 6 0 -1.533786 -1.769505 0.551620 39 1 0 -1.503327 -1.511795 1.618026 40 1 0 -1.152927 -0.896978 0.013040 41 6 0 -3.006610 -1.969066 0.133474 42 1 0 -3.037960 -2.207557 -0.933610 43 1 0 -3.421213 -2.832915 0.665659 44 6 0 -3.823586 -0.731632 0.419912 45 6 0 -3.996575 0.178847 -0.551742 46 1 0 -3.572949 -0.029762 -1.532609 47 6 0 -4.347130 -0.610218 1.821101 48 1 0 -5.124098 -1.361973 1.999056 49 1 0 -3.554768 -0.804395 2.551521 50 1 0 -4.768969 0.368872 2.046849 51 6 0 -4.690609 1.485378 -0.436554 52 1 0 -5.331032 1.684532 -1.295216 53 1 0 -5.274420 1.593409 0.474300 54 17 0 -3.487058 2.857847 -0.424129 55 7 0 2.000341 5.033245 -0.170580 56 1 0 2.539131 5.574955 0.496282 57 1 0 2.267725 5.366913 -1.090278 58 1 0 1.031679 5.301191 -0.040579 59 1 0 2.095410 2.820549 0.747857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2428022 0.1594687 0.1124763 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.6807519911 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= 0.000057 0.000028 0.000029 Rot= 1.000000 -0.000015 -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) = -1298.96961350 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 0.10987005D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87994190D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022606 -0.000011195 0.000011556 2 6 -0.000014827 0.000017715 -0.000019112 3 6 -0.000065654 0.000032130 0.000013703 4 6 -0.000030744 0.000073742 -0.000002564 5 6 -0.000016324 -0.000013406 -0.000034302 6 6 -0.000014909 0.000075031 0.000009976 7 1 -0.000045921 0.000004603 0.000025855 8 1 -0.000037915 -0.000007929 0.000038984 9 1 0.000032467 -0.000020574 0.000012116 10 1 -0.000013079 0.000000666 0.000043741 11 1 -0.000019829 -0.000023514 0.000000463 12 1 0.000015420 0.000006723 0.000018518 13 6 0.000006384 0.000049907 -0.000030678 14 1 -0.000007713 -0.000027784 0.000010378 15 1 0.000006598 0.000001141 -0.000022207 16 1 -0.000030989 -0.000003438 0.000023376 17 6 0.000014089 -0.000016602 -0.000020363 18 1 0.000021258 -0.000009694 -0.000035877 19 1 -0.000008503 0.000039507 -0.000020990 20 1 0.000033294 -0.000011532 0.000022316 21 6 0.000124252 0.000020494 -0.000001780 22 1 0.000016864 -0.000049668 0.000012656 23 1 0.000032136 0.000008281 -0.000029818 24 1 -0.000005470 -0.000025332 -0.000031156 25 6 0.000016448 -0.000006242 -0.000024641 26 1 -0.000008317 -0.000016899 0.000016206 27 1 -0.000010965 0.000007825 -0.000004630 28 6 0.000007827 -0.000009947 0.000001133 29 1 -0.000000080 -0.000002486 0.000004970 30 1 -0.000000835 -0.000003670 0.000003163 31 6 -0.000001826 -0.000001411 -0.000001321 32 1 0.000003940 0.000014395 -0.000004454 33 6 0.000002749 0.000001751 -0.000011013 34 6 -0.000022040 0.000036855 -0.000016099 35 1 0.000051393 0.000005928 0.000003958 36 1 -0.000018507 -0.000029802 0.000046325 37 1 -0.000014958 -0.000011567 -0.000030654 38 6 0.000014363 -0.000028147 -0.000004036 39 1 0.000003760 0.000002630 0.000040323 40 1 0.000021475 0.000032459 -0.000016968 41 6 -0.000019660 0.000032088 0.000014468 42 1 -0.000000479 0.000000190 -0.000045782 43 1 -0.000018447 -0.000020322 0.000015960 44 6 0.000009618 -0.000006632 -0.000005582 45 6 -0.000012524 0.000015646 0.000010402 46 1 0.000010212 0.000006013 -0.000022267 47 6 0.000001419 0.000019141 0.000021255 48 1 -0.000018013 -0.000009858 -0.000000585 49 1 0.000007061 -0.000001784 0.000013817 50 1 0.000003779 -0.000008524 -0.000007359 51 6 0.000025122 -0.000019853 0.000007809 52 1 -0.000003911 0.000000358 -0.000021494 53 1 -0.000011428 -0.000002504 0.000014241 54 17 0.000011914 -0.000011228 0.000000709 55 7 0.000810590 -0.000709131 -0.000214179 56 1 0.000346393 0.000323824 0.000331537 57 1 0.000204805 0.000144205 -0.000358051 58 1 -0.001337518 0.000240000 0.000239913 59 1 -0.000021636 -0.000092571 0.000008135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337518 RMS 0.000145332 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 = 0.15033 NET REACTION COORDINATE UP TO THIS POINT = 6.59466 # 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 2.149429 1.036649 -0.409976 2 6 0 2.057213 -0.615250 -0.119385 3 6 0 3.123976 -0.799203 0.830228 4 6 0 2.935708 -0.260606 2.177480 5 6 0 3.001739 1.302370 1.982426 6 6 0 1.996099 1.742045 0.939005 7 1 0 1.099488 -0.679482 0.405588 8 1 0 1.944738 -0.501796 2.569373 9 1 0 3.709380 -0.584065 2.875496 10 1 0 2.792007 1.743849 2.959686 11 1 0 4.021199 1.593118 1.715058 12 1 0 0.979402 1.580392 1.316096 13 6 0 0.961491 1.374823 -1.307891 14 1 0 0.964878 2.457923 -1.462391 15 1 0 1.028361 0.901734 -2.289206 16 1 0 0.007206 1.109081 -0.847933 17 6 0 3.449823 1.420819 -1.112019 18 1 0 3.592934 0.868386 -2.043850 19 1 0 3.396794 2.482557 -1.366080 20 1 0 4.341305 1.280757 -0.496094 21 6 0 4.433648 -1.354728 0.462563 22 1 0 4.375836 -2.428885 0.710049 23 1 0 4.661775 -1.286170 -0.600328 24 1 0 5.241594 -0.948332 1.074401 25 6 0 2.042221 -1.482923 -1.386286 26 1 0 2.326584 -0.894402 -2.262220 27 1 0 2.786496 -2.280181 -1.310937 28 6 0 0.662570 -2.122177 -1.633808 29 1 0 -0.092956 -1.336859 -1.706824 30 1 0 0.698922 -2.600880 -2.619466 31 6 0 -0.681598 -2.981284 0.319969 32 1 0 -0.898847 -3.823776 0.976489 33 6 0 0.270884 -3.163175 -0.610503 34 6 0 0.989707 -4.480900 -0.726192 35 1 0 2.079078 -4.368053 -0.675568 36 1 0 0.691717 -5.173910 0.062470 37 1 0 0.774637 -4.955342 -1.690341 38 6 0 -1.533215 -1.769619 0.551014 39 1 0 -1.502164 -1.511516 1.617364 40 1 0 -1.152537 -0.897287 0.011843 41 6 0 -3.006348 -1.969233 0.133641 42 1 0 -3.038318 -2.207687 -0.933503 43 1 0 -3.420704 -2.833062 0.666146 44 6 0 -3.823060 -0.731801 0.420585 45 6 0 -3.997003 0.178520 -0.551034 46 1 0 -3.574352 -0.030075 -1.532352 47 6 0 -4.345076 -0.609985 1.822381 48 1 0 -5.123662 -1.360026 2.000864 49 1 0 -3.552328 -0.806348 2.551932 50 1 0 -4.764227 0.370086 2.049045 51 6 0 -4.690872 1.485020 -0.435085 52 1 0 -5.332324 1.684245 -1.292976 53 1 0 -5.273506 1.593091 0.476552 54 17 0 -3.487280 2.857403 -0.424058 55 7 0 2.005724 5.034408 -0.169716 56 1 0 2.577206 5.581707 0.468142 57 1 0 2.223649 5.371026 -1.103377 58 1 0 1.038662 5.297574 0.012490 59 1 0 2.093974 2.820339 0.746287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2427191 0.1594950 0.1124847 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.6206412275 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= -0.000015 0.000026 0.000058 Rot= 1.000000 -0.000010 -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) = -1298.96960107 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 0.10800162D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88010377D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031576 0.000012573 0.000001115 2 6 0.000035071 -0.000015614 -0.000011583 3 6 0.000002894 -0.000025248 -0.000040505 4 6 -0.000019573 0.000000162 -0.000002069 5 6 -0.000093397 -0.000010088 0.000061507 6 6 -0.000036975 -0.000061398 -0.000065972 7 1 0.000014876 0.000001644 0.000005284 8 1 -0.000027924 -0.000013433 0.000004334 9 1 0.000062232 -0.000029055 0.000050611 10 1 0.000023404 -0.000014498 0.000000946 11 1 0.000095844 0.000032135 -0.000030135 12 1 -0.000039115 -0.000002712 0.000024128 13 6 0.000059677 -0.000042091 -0.000063393 14 1 -0.000012908 0.000039496 -0.000009753 15 1 -0.000027004 0.000004556 0.000020750 16 1 -0.000021798 -0.000000575 0.000031248 17 6 0.000058820 0.000018757 0.000069331 18 1 0.000002425 0.000002748 -0.000044189 19 1 -0.000019674 -0.000014004 0.000013880 20 1 -0.000058584 -0.000005256 -0.000033778 21 6 -0.000199713 -0.000094253 0.000146735 22 1 -0.000006853 0.000035055 -0.000018794 23 1 0.000004475 0.000028467 -0.000169689 24 1 0.000127711 0.000073255 0.000074194 25 6 0.000014765 -0.000008406 -0.000008307 26 1 -0.000012481 0.000000569 0.000007696 27 1 -0.000001223 0.000005149 -0.000008728 28 6 0.000020215 -0.000021812 -0.000010792 29 1 -0.000007850 0.000008563 0.000005997 30 1 -0.000008447 -0.000000574 -0.000001720 31 6 0.000006986 0.000002579 -0.000005067 32 1 -0.000001624 0.000002410 0.000007604 33 6 0.000010653 -0.000016492 -0.000009584 34 6 -0.000024194 -0.000031107 -0.000011743 35 1 -0.000017514 0.000010029 0.000015798 36 1 -0.000000045 0.000011942 -0.000008420 37 1 0.000016338 0.000014476 0.000007041 38 6 0.000016046 0.000005416 -0.000016426 39 1 -0.000007624 0.000002309 0.000005695 40 1 -0.000002515 0.000004069 0.000005235 41 6 0.000007458 -0.000001485 0.000002794 42 1 0.000004644 0.000000411 0.000003145 43 1 -0.000000928 -0.000004078 -0.000003742 44 6 0.000013659 -0.000004585 0.000022911 45 6 -0.000004046 0.000009187 0.000000802 46 1 0.000001965 -0.000001726 -0.000003222 47 6 0.000040718 0.000017437 0.000050901 48 1 0.000010502 0.000017556 -0.000016536 49 1 -0.000042101 0.000003798 -0.000025911 50 1 -0.000006657 -0.000035154 -0.000009781 51 6 -0.000003576 0.000002782 0.000026533 52 1 -0.000003273 -0.000004699 -0.000012020 53 1 -0.000014824 -0.000008730 -0.000012516 54 17 0.000031348 0.000011631 -0.000003884 55 7 -0.001734066 0.001648015 0.000350117 56 1 -0.000875084 -0.000682189 -0.000692606 57 1 -0.000484182 -0.000377746 0.001011854 58 1 0.003065306 -0.000605904 -0.000668690 59 1 0.000036161 0.000105738 -0.000008632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065306 RMS 0.000331132 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 = 0.18155 NET REACTION COORDINATE UP TO THIS POINT = 6.77621 # 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 2.148835 1.036696 -0.410076 2 6 0 2.057002 -0.615347 -0.119681 3 6 0 3.123662 -0.799322 0.830018 4 6 0 2.935322 -0.261035 2.177347 5 6 0 3.001356 1.302193 1.982074 6 6 0 1.995423 1.741952 0.938960 7 1 0 1.099285 -0.679767 0.405241 8 1 0 1.944249 -0.502289 2.569325 9 1 0 3.709248 -0.584559 2.875294 10 1 0 2.792291 1.743771 2.959404 11 1 0 4.020887 1.592815 1.714131 12 1 0 0.978804 1.580140 1.316215 13 6 0 0.960642 1.374624 -1.307685 14 1 0 0.964348 2.457662 -1.463446 15 1 0 1.026344 0.900291 -2.288410 16 1 0 0.006554 1.110020 -0.846535 17 6 0 3.448971 1.421388 -1.112261 18 1 0 3.590829 0.871096 -2.045579 19 1 0 3.396195 2.483748 -1.363847 20 1 0 4.340861 1.279400 -0.497570 21 6 0 4.433562 -1.354169 0.461974 22 1 0 4.376537 -2.428547 0.709022 23 1 0 4.661060 -1.284897 -0.601238 24 1 0 5.241843 -0.947396 1.073547 25 6 0 2.042141 -1.482915 -1.386680 26 1 0 2.326016 -0.894140 -2.262584 27 1 0 2.786662 -2.279948 -1.311695 28 6 0 0.662555 -2.122401 -1.633919 29 1 0 -0.093056 -1.337126 -1.706602 30 1 0 0.698631 -2.600978 -2.619634 31 6 0 -0.681195 -2.981266 0.320107 32 1 0 -0.898539 -3.823701 0.976655 33 6 0 0.271000 -3.163413 -0.610600 34 6 0 0.989918 -4.481091 -0.726040 35 1 0 2.078979 -4.368533 -0.669716 36 1 0 0.688085 -5.175697 0.059612 37 1 0 0.779574 -4.953280 -1.692214 38 6 0 -1.532529 -1.769446 0.551424 39 1 0 -1.501501 -1.511598 1.617855 40 1 0 -1.151806 -0.896996 0.012451 41 6 0 -3.005658 -1.968959 0.133996 42 1 0 -3.037542 -2.207304 -0.933184 43 1 0 -3.420049 -2.832896 0.666343 44 6 0 -3.822494 -0.731603 0.420935 45 6 0 -3.996335 0.178667 -0.550750 46 1 0 -3.573341 -0.029952 -1.531923 47 6 0 -4.345102 -0.610023 1.822516 48 1 0 -5.122801 -1.361047 2.000741 49 1 0 -3.552506 -0.805151 2.552507 50 1 0 -4.765816 0.369473 2.048645 51 6 0 -4.690407 1.485092 -0.435236 52 1 0 -5.331329 1.684134 -1.293582 53 1 0 -5.273675 1.593188 0.475993 54 17 0 -3.486836 2.857529 -0.423737 55 7 0 2.004908 5.033960 -0.169248 56 1 0 2.540786 5.577717 0.499520 57 1 0 2.273517 5.369998 -1.088342 58 1 0 1.033103 5.298266 -0.040527 59 1 0 2.093004 2.820525 0.746606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2427332 0.1595283 0.1125036 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 2064.7222749376 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 2.70D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_38679619/Gau-2877026.chk" B after Tr= 0.000017 -0.000009 -0.000053 Rot= 1.000000 -0.000007 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) = -1298.96961693 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 0.10954018D+03 **** Warning!!: The smallest alpha delta epsilon is 0.88012130D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003641 0.000018719 0.000008399 2 6 0.000023631 -0.000006211 -0.000001997 3 6 0.000049060 -0.000005100 -0.000027103 4 6 -0.000020631 0.000022344 0.000047901 5 6 0.000018845 -0.000045827 0.000035805 6 6 0.000003688 -0.000023156 -0.000031475 7 1 0.000002717 0.000000189 0.000004971 8 1 0.000060061 0.000016687 -0.000025643 9 1 -0.000019241 0.000016975 -0.000003584 10 1 0.000005687 -0.000017258 0.000016146 11 1 0.000000354 -0.000004212 0.000002429 12 1 -0.000029562 -0.000008771 0.000016786 13 6 -0.000008807 0.000034189 -0.000017517 14 1 0.000000185 -0.000040339 0.000002489 15 1 -0.000013094 0.000001682 -0.000017010 16 1 -0.000000891 0.000001213 0.000001800 17 6 -0.000003620 0.000034110 -0.000000452 18 1 0.000005521 -0.000001218 -0.000021038 19 1 -0.000002620 -0.000034837 0.000002316 20 1 -0.000007268 -0.000003185 0.000007664 21 6 -0.000081586 -0.000073847 0.000063632 22 1 -0.000003320 0.000094361 -0.000031575 23 1 -0.000000140 -0.000003745 -0.000019467 24 1 -0.000006453 0.000017286 0.000005989 25 6 -0.000002695 0.000007941 -0.000004311 26 1 -0.000000791 0.000003027 -0.000001434 27 1 0.000006610 -0.000004224 0.000000197 28 6 0.000002985 -0.000006246 -0.000006327 29 1 -0.000006337 0.000008082 -0.000001841 30 1 -0.000003639 -0.000004041 -0.000004344 31 6 -0.000004671 0.000000807 -0.000001986 32 1 -0.000002730 -0.000003860 0.000008081 33 6 0.000008839 -0.000011230 -0.000008498 34 6 -0.000016087 0.000038770 0.000000513 35 1 0.000040904 0.000011205 0.000003605 36 1 -0.000015528 -0.000027029 0.000040846 37 1 -0.000012531 -0.000012371 -0.000038933 38 6 0.000000520 0.000000973 -0.000004973 39 1 -0.000002633 0.000000076 -0.000005452 40 1 -0.000003598 -0.000007005 0.000007042 41 6 0.000003652 -0.000007369 0.000003077 42 1 0.000003692 0.000001327 0.000008055 43 1 0.000006009 0.000008500 -0.000006582 44 6 0.000004232 -0.000007433 0.000011146 45 6 0.000001281 0.000005410 -0.000003265 46 1 0.000000601 0.000001000 -0.000000988 47 6 0.000002703 -0.000002162 0.000019898 48 1 0.000012908 0.000014630 -0.000005675 49 1 -0.000019037 0.000003749 -0.000015404 50 1 0.000002834 -0.000014188 -0.000001983 51 6 0.000001746 0.000002727 0.000004126 52 1 -0.000000768 -0.000001083 -0.000002915 53 1 -0.000002618 -0.000002463 -0.000004212 54 17 0.000014636 0.000006130 0.000004073 55 7 -0.000152153 0.000097768 0.000049507 56 1 -0.000089466 -0.000037446 -0.000064054 57 1 -0.000042790 0.000002921 0.000043068 58 1 0.000286817 -0.000067169 -0.000028761 59 1 0.000000945 0.000010226 -0.000010764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286817 RMS 0.000034034 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 = 0.17129 NET REACTION COORDINATE UP TO THIS POINT = 6.94749 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 PES minimum detected on this side of the pathway. Step angle = 25.448 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.969570 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00000 0.19072 3 -0.00000 0.37853 4 -0.00000 0.52347 5 -0.00000 0.68901 6 -0.00000 0.82160 7 -0.00000 0.98639 8 -0.00001 1.17664 9 -0.00001 1.36699 10 -0.00001 1.55750 11 -0.00001 1.74793 12 -0.00001 1.93843 13 -0.00001 2.12869 14 -0.00002 2.31873 15 -0.00002 2.50727 16 -0.00002 2.69302 17 -0.00002 2.87401 18 -0.00002 3.05402 19 -0.00003 3.23638 20 -0.00003 3.42091 21 -0.00003 3.60209 22 -0.00003 3.78222 23 -0.00003 3.95433 24 -0.00003 4.13326 25 -0.00004 4.31058 26 -0.00004 4.49222 27 -0.00004 4.67211 28 -0.00004 4.85359 29 -0.00004 5.03561 30 -0.00004 5.21523 31 -0.00004 5.39298 32 -0.00004 5.56123 33 -0.00004 5.74017 34 -0.00004 5.91692 35 -0.00004 6.09037 36 -0.00005 6.26605 37 -0.00003 6.44433 38 -0.00004 6.59466 39 -0.00003 6.77621 40 -0.00005 6.94749 -------------------------------------------------------------------------- Total number of points: 39 Total number of gradient calculations: 40 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148835 1.036696 -0.410076 2 6 0 2.057002 -0.615347 -0.119681 3 6 0 3.123662 -0.799322 0.830018 4 6 0 2.935322 -0.261035 2.177347 5 6 0 3.001356 1.302193 1.982074 6 6 0 1.995423 1.741952 0.938960 7 1 0 1.099285 -0.679767 0.405241 8 1 0 1.944249 -0.502289 2.569325 9 1 0 3.709248 -0.584559 2.875294 10 1 0 2.792291 1.743771 2.959404 11 1 0 4.020887 1.592815 1.714131 12 1 0 0.978804 1.580140 1.316215 13 6 0 0.960642 1.374624 -1.307685 14 1 0 0.964348 2.457662 -1.463446 15 1 0 1.026344 0.900291 -2.288410 16 1 0 0.006554 1.110020 -0.846535 17 6 0 3.448971 1.421388 -1.112261 18 1 0 3.590829 0.871096 -2.045579 19 1 0 3.396195 2.483748 -1.363847 20 1 0 4.340861 1.279400 -0.497570 21 6 0 4.433562 -1.354169 0.461974 22 1 0 4.376537 -2.428547 0.709022 23 1 0 4.661060 -1.284897 -0.601238 24 1 0 5.241843 -0.947396 1.073547 25 6 0 2.042141 -1.482915 -1.386680 26 1 0 2.326016 -0.894140 -2.262584 27 1 0 2.786662 -2.279948 -1.311695 28 6 0 0.662555 -2.122401 -1.633919 29 1 0 -0.093056 -1.337126 -1.706602 30 1 0 0.698631 -2.600978 -2.619634 31 6 0 -0.681195 -2.981266 0.320107 32 1 0 -0.898539 -3.823701 0.976655 33 6 0 0.271000 -3.163413 -0.610600 34 6 0 0.989918 -4.481091 -0.726040 35 1 0 2.078979 -4.368533 -0.669716 36 1 0 0.688085 -5.175697 0.059612 37 1 0 0.779574 -4.953280 -1.692214 38 6 0 -1.532529 -1.769446 0.551424 39 1 0 -1.501501 -1.511598 1.617855 40 1 0 -1.151806 -0.896996 0.012451 41 6 0 -3.005658 -1.968959 0.133996 42 1 0 -3.037542 -2.207304 -0.933184 43 1 0 -3.420049 -2.832896 0.666343 44 6 0 -3.822494 -0.731603 0.420935 45 6 0 -3.996335 0.178667 -0.550750 46 1 0 -3.573341 -0.029952 -1.531923 47 6 0 -4.345102 -0.610023 1.822516 48 1 0 -5.122801 -1.361047 2.000741 49 1 0 -3.552506 -0.805151 2.552507 50 1 0 -4.765816 0.369473 2.048645 51 6 0 -4.690407 1.485092 -0.435236 52 1 0 -5.331329 1.684134 -1.293582 53 1 0 -5.273675 1.593188 0.475993 54 17 0 -3.486836 2.857529 -0.423737 55 7 0 2.004908 5.033960 -0.169248 56 1 0 2.540786 5.577717 0.499520 57 1 0 2.273517 5.369998 -1.088342 58 1 0 1.033103 5.298266 -0.040527 59 1 0 2.093004 2.820525 0.746606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2427332 0.1595283 0.1125036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.81747 -14.49839 -10.49670 -10.42774 -10.41563 Alpha occ. eigenvalues -- -10.41185 -10.41117 -10.40171 -10.38210 -10.38125 Alpha occ. eigenvalues -- -10.36978 -10.36397 -10.36094 -10.35916 -10.35746 Alpha occ. eigenvalues -- -10.35053 -10.34853 -10.34478 -10.33822 -10.33647 Alpha occ. eigenvalues -- -10.33225 -10.32515 -9.59554 -7.33519 -7.32588 Alpha occ. eigenvalues -- -7.32570 -1.05726 -0.98205 -0.97437 -0.96627 Alpha occ. eigenvalues -- -0.95778 -0.94257 -0.92594 -0.90344 -0.87641 Alpha occ. eigenvalues -- -0.85998 -0.84510 -0.83851 -0.81777 -0.80032 Alpha occ. eigenvalues -- -0.78441 -0.75497 -0.74256 -0.71851 -0.71431 Alpha occ. eigenvalues -- -0.69096 -0.65063 -0.64714 -0.63173 -0.62575 Alpha occ. eigenvalues -- -0.62258 -0.60778 -0.59563 -0.58605 -0.58385 Alpha occ. eigenvalues -- -0.57885 -0.57750 -0.57613 -0.57133 -0.56088 Alpha occ. eigenvalues -- -0.55810 -0.55169 -0.54896 -0.53648 -0.52728 Alpha occ. eigenvalues -- -0.52324 -0.51644 -0.51587 -0.51305 -0.51105 Alpha occ. eigenvalues -- -0.50456 -0.50029 -0.49455 -0.49197 -0.48742 Alpha occ. eigenvalues -- -0.48179 -0.47949 -0.47364 -0.46910 -0.46308 Alpha occ. eigenvalues -- -0.46091 -0.45491 -0.45073 -0.43508 -0.42804 Alpha occ. eigenvalues -- -0.38716 -0.38367 -0.37876 -0.35527 -0.33516 Alpha virt. eigenvalues -- -0.24715 -0.10820 -0.09858 -0.09199 -0.08914 Alpha virt. eigenvalues -- -0.08770 -0.07994 -0.07347 -0.06559 -0.06511 Alpha virt. eigenvalues -- -0.06120 -0.06029 -0.04930 -0.04822 -0.04534 Alpha virt. eigenvalues -- -0.03998 -0.03736 -0.03659 -0.03448 -0.03088 Alpha virt. eigenvalues -- -0.02825 -0.02672 -0.01998 -0.01654 -0.01491 Alpha virt. eigenvalues -- -0.01331 -0.00889 -0.00646 -0.00544 -0.00248 Alpha virt. eigenvalues -- 0.00130 0.00464 0.00547 0.00912 0.01015 Alpha virt. eigenvalues -- 0.01308 0.01767 0.02018 0.02266 0.02647 Alpha virt. eigenvalues -- 0.02786 0.03182 0.03479 0.03865 0.04193 Alpha virt. eigenvalues -- 0.04268 0.04459 0.04798 0.05125 0.05247 Alpha virt. eigenvalues -- 0.05414 0.05756 0.05975 0.06435 0.06489 Alpha virt. eigenvalues -- 0.06664 0.06990 0.07490 0.07821 0.07968 Alpha virt. eigenvalues -- 0.08132 0.08734 0.08918 0.09101 0.09328 Alpha virt. eigenvalues -- 0.09428 0.09788 0.09879 0.10236 0.10586 Alpha virt. eigenvalues -- 0.10838 0.10922 0.11097 0.11382 0.11751 Alpha virt. eigenvalues -- 0.12120 0.12293 0.12501 0.13027 0.13208 Alpha virt. eigenvalues -- 0.13427 0.13614 0.13833 0.13956 0.14205 Alpha virt. eigenvalues -- 0.14358 0.14687 0.14899 0.15118 0.15203 Alpha virt. eigenvalues -- 0.15467 0.15829 0.16106 0.16208 0.16481 Alpha virt. eigenvalues -- 0.16661 0.16817 0.17414 0.17621 0.17762 Alpha virt. eigenvalues -- 0.18025 0.18559 0.18661 0.18838 0.19159 Alpha virt. eigenvalues -- 0.19357 0.19554 0.19750 0.20312 0.20458 Alpha virt. eigenvalues -- 0.20517 0.21165 0.21413 0.22055 0.22294 Alpha virt. eigenvalues -- 0.22634 0.22898 0.23224 0.23518 0.23713 Alpha virt. eigenvalues -- 0.24170 0.24470 0.24979 0.25373 0.25667 Alpha virt. eigenvalues -- 0.26615 0.27038 0.27439 0.28006 0.28521 Alpha virt. eigenvalues -- 0.28908 0.29322 0.29629 0.31191 0.31645 Alpha virt. eigenvalues -- 0.32031 0.32982 0.33326 0.34007 0.34667 Alpha virt. eigenvalues -- 0.34964 0.35981 0.36328 0.36998 0.38041 Alpha virt. eigenvalues -- 0.38822 0.41839 0.43621 0.44410 0.53427 Alpha virt. eigenvalues -- 0.54140 0.54764 0.55172 0.56328 0.56592 Alpha virt. eigenvalues -- 0.57174 0.57793 0.58482 0.58607 0.59204 Alpha virt. eigenvalues -- 0.59631 0.60298 0.60863 0.61355 0.61675 Alpha virt. eigenvalues -- 0.62571 0.62734 0.63316 0.64237 0.64705 Alpha virt. eigenvalues -- 0.64854 0.65210 0.65384 0.66405 0.66577 Alpha virt. eigenvalues -- 0.67369 0.67875 0.68275 0.68843 0.69256 Alpha virt. eigenvalues -- 0.69878 0.70142 0.70558 0.70909 0.71051 Alpha virt. eigenvalues -- 0.71933 0.72166 0.73009 0.73472 0.73685 Alpha virt. eigenvalues -- 0.75334 0.75768 0.76041 0.76545 0.77257 Alpha virt. eigenvalues -- 0.77569 0.78401 0.79322 0.79528 0.80288 Alpha virt. eigenvalues -- 0.80846 0.81963 0.82002 0.83318 0.84163 Alpha virt. eigenvalues -- 0.84522 0.85599 0.86851 0.86966 0.87709 Alpha virt. eigenvalues -- 0.88147 0.88209 0.88510 0.89340 0.89577 Alpha virt. eigenvalues -- 0.90618 0.91093 0.91157 0.91623 0.92313 Alpha virt. eigenvalues -- 0.92588 0.93153 0.93730 0.94200 0.95086 Alpha virt. eigenvalues -- 0.95592 0.95703 0.96666 0.97525 0.97651 Alpha virt. eigenvalues -- 0.97882 0.98568 0.99170 1.00642 1.01189 Alpha virt. eigenvalues -- 1.01541 1.02456 1.03594 1.03865 1.04432 Alpha virt. eigenvalues -- 1.05146 1.05903 1.06713 1.07103 1.07263 Alpha virt. eigenvalues -- 1.08070 1.08451 1.09180 1.09522 1.09926 Alpha virt. eigenvalues -- 1.11016 1.11383 1.12311 1.13310 1.13520 Alpha virt. eigenvalues -- 1.15333 1.17040 1.17249 1.18089 1.18602 Alpha virt. eigenvalues -- 1.18724 1.21015 1.21483 1.23193 1.23709 Alpha virt. eigenvalues -- 1.24540 1.25097 1.26635 1.27570 1.28980 Alpha virt. eigenvalues -- 1.30207 1.30609 1.31290 1.32558 1.33456 Alpha virt. eigenvalues -- 1.33700 1.34865 1.35632 1.37103 1.39166 Alpha virt. eigenvalues -- 1.39827 1.41624 1.42240 1.43680 1.44634 Alpha virt. eigenvalues -- 1.45700 1.47991 1.49701 1.51750 1.52730 Alpha virt. eigenvalues -- 1.57199 1.58106 1.59603 1.60105 1.61079 Alpha virt. eigenvalues -- 1.63903 1.66189 1.66832 1.67673 1.67929 Alpha virt. eigenvalues -- 1.68655 1.70479 1.71211 1.72058 1.73419 Alpha virt. eigenvalues -- 1.73704 1.75052 1.76815 1.77246 1.78598 Alpha virt. eigenvalues -- 1.79140 1.79997 1.80344 1.80842 1.81669 Alpha virt. eigenvalues -- 1.82510 1.82535 1.83093 1.83327 1.85473 Alpha virt. eigenvalues -- 1.85954 1.87011 1.87421 1.87870 1.88695 Alpha virt. eigenvalues -- 1.89112 1.90140 1.90456 1.91099 1.92662 Alpha virt. eigenvalues -- 1.93724 1.94165 1.95171 1.96603 1.96830 Alpha virt. eigenvalues -- 1.97324 1.97836 1.98272 1.98665 1.99509 Alpha virt. eigenvalues -- 1.99608 2.00263 2.02101 2.03162 2.03955 Alpha virt. eigenvalues -- 2.04540 2.05565 2.05644 2.06248 2.06360 Alpha virt. eigenvalues -- 2.07438 2.08464 2.08768 2.09520 2.09997 Alpha virt. eigenvalues -- 2.10592 2.11140 2.11724 2.12500 2.13180 Alpha virt. eigenvalues -- 2.14574 2.15078 2.15743 2.16615 2.17834 Alpha virt. eigenvalues -- 2.18232 2.18583 2.19126 2.20880 2.21176 Alpha virt. eigenvalues -- 2.22936 2.23921 2.24635 2.24973 2.25375 Alpha virt. eigenvalues -- 2.26150 2.27126 2.27546 2.28243 2.29815 Alpha virt. eigenvalues -- 2.30423 2.30877 2.30957 2.31266 2.32858 Alpha virt. eigenvalues -- 2.33859 2.34485 2.34856 2.36350 2.37573 Alpha virt. eigenvalues -- 2.38018 2.38908 2.39948 2.40708 2.42221 Alpha virt. eigenvalues -- 2.42959 2.43234 2.44814 2.45314 2.46633 Alpha virt. eigenvalues -- 2.47454 2.48694 2.48888 2.50278 2.51267 Alpha virt. eigenvalues -- 2.52453 2.53938 2.54213 2.54964 2.56111 Alpha virt. eigenvalues -- 2.57668 2.58704 2.59859 2.61014 2.62159 Alpha virt. eigenvalues -- 2.62288 2.62899 2.63333 2.63682 2.64610 Alpha virt. eigenvalues -- 2.65534 2.66386 2.67543 2.68572 2.69755 Alpha virt. eigenvalues -- 2.71614 2.71867 2.72578 2.73681 2.74255 Alpha virt. eigenvalues -- 2.74693 2.75855 2.76086 2.76767 2.77825 Alpha virt. eigenvalues -- 2.78200 2.78710 2.79298 2.79627 2.79950 Alpha virt. eigenvalues -- 2.81578 2.81920 2.83046 2.83419 2.84169 Alpha virt. eigenvalues -- 2.84988 2.85987 2.87165 2.87337 2.87943 Alpha virt. eigenvalues -- 2.89312 2.91133 2.93871 2.97473 2.98125 Alpha virt. eigenvalues -- 2.99516 3.03013 3.05288 3.15835 3.19479 Alpha virt. eigenvalues -- 3.20695 3.21237 3.21757 3.22596 3.23420 Alpha virt. eigenvalues -- 3.24564 3.26773 3.27069 3.28160 3.29522 Alpha virt. eigenvalues -- 3.29937 3.33181 3.34005 3.35350 3.35791 Alpha virt. eigenvalues -- 3.37644 3.38170 3.38646 3.39331 3.39595 Alpha virt. eigenvalues -- 3.40024 3.40876 3.41907 3.42671 3.43293 Alpha virt. eigenvalues -- 3.43535 3.43629 3.44599 3.45194 3.46609 Alpha virt. eigenvalues -- 3.47188 3.48506 3.50488 3.52374 3.55147 Alpha virt. eigenvalues -- 4.03289 4.23686 4.28201 4.30504 4.33249 Alpha virt. eigenvalues -- 4.33781 4.36901 4.38591 4.42235 4.46079 Alpha virt. eigenvalues -- 4.47605 4.50037 4.50634 4.54768 4.60933 Alpha virt. eigenvalues -- 4.62755 4.64771 4.66081 4.70768 4.72879 Alpha virt. eigenvalues -- 4.74919 4.83254 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.002885 2 C -0.031760 3 C 0.213094 4 C -0.585993 5 C -0.521140 6 C -0.156576 7 H 0.220118 8 H 0.225314 9 H 0.208268 10 H 0.213924 11 H 0.204268 12 H 0.188488 13 C -0.463242 14 H 0.213072 15 H 0.183247 16 H 0.190719 17 C -0.433294 18 H 0.183782 19 H 0.215130 20 H 0.170414 21 C -0.471189 22 H 0.250383 23 H 0.231562 24 H 0.223909 25 C -0.334305 26 H 0.185526 27 H 0.162225 28 C -0.676909 29 H 0.173394 30 H 0.185832 31 C -0.400176 32 H 0.149743 33 C 0.593352 34 C -0.662812 35 H 0.145355 36 H 0.179726 37 H 0.192607 38 C -0.181341 39 H 0.163040 40 H 0.134012 41 C -0.748947 42 H 0.175821 43 H 0.176963 44 C 0.767735 45 C -0.195673 46 H 0.147331 47 C -0.641650 48 H 0.197457 49 H 0.166260 50 H 0.163617 51 C -0.521579 52 H 0.228873 53 H 0.206495 54 Cl -0.052601 55 N -0.990680 56 H 0.324526 57 H 0.322503 58 H 0.328130 59 H 0.266539 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002885 2 C 0.188358 3 C 0.213094 4 C -0.152412 5 C -0.102949 6 C 0.298451 13 C 0.123796 17 C 0.136032 21 C 0.234665 25 C 0.013446 28 C -0.317684 31 C -0.250433 33 C 0.593352 34 C -0.145124 38 C 0.115711 41 C -0.396162 44 C 0.767735 45 C -0.048341 47 C -0.114316 51 C -0.086211 54 Cl -0.052601 55 N -0.015521 APT charges: 1 1 C 0.462003 2 C -0.411254 3 C 1.197551 4 C -0.944159 5 C -1.560346 6 C -0.423748 7 H 0.102310 8 H 0.098145 9 H 0.935288 10 H 0.631078 11 H 0.744644 12 H 0.106199 13 C -1.243628 14 H 0.591386 15 H 0.438304 16 H 0.105534 17 C -2.066747 18 H 0.447702 19 H 0.577554 20 H 0.622981 21 C -1.914341 22 H 0.597143 23 H 0.447141 24 H 0.872457 25 C -1.257292 26 H 0.463979 27 H 0.669686 28 C -0.926816 29 H 0.083957 30 H 0.696678 31 C -1.336489 32 H 0.726041 33 C 1.270063 34 C -2.289042 35 H 0.400589 36 H 0.648660 37 H 0.687864 38 C -0.312377 39 H 0.352746 40 H 0.040613 41 C -1.342757 42 H 0.386459 43 H 0.710823 44 C 0.429743 45 C -0.161848 46 H 0.143313 47 C -1.875307 48 H 0.906027 49 H 0.108838 50 H 0.553718 51 C -1.305808 52 H 0.865107 53 H 0.698007 54 Cl -0.063240 55 N -2.428938 56 H 1.082559 57 H 0.876598 58 H 0.368248 59 H 0.716403 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.462003 2 C -0.308944 3 C 1.197551 4 C 0.089273 5 C -0.184624 6 C 0.398854 13 C -0.108404 17 C -0.418510 21 C 0.002401 25 C -0.123628 28 C -0.146182 31 C -0.610448 33 C 1.270063 34 C -0.551928 38 C 0.080982 41 C -0.245475 44 C 0.429743 45 C -0.018535 47 C -0.306724 51 C 0.257306 54 Cl -0.063240 55 N -0.101534 Electronic spatial extent (au): = 10132.2750 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.3454 Y= -0.5154 Z= 2.2673 Tot= 10.6035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.4001 YY= -111.6954 ZZ= -128.7117 XY= 6.3054 XZ= 4.6896 YZ= -0.6214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.8690 YY= -3.4263 ZZ= -20.4426 XY= 6.3054 XZ= 4.6896 YZ= -0.6214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 61.2110 YYY= 134.2072 ZZZ= 9.7881 XYY= 86.4092 XXY= -6.6701 XXZ= 45.3606 XZZ= 16.4972 YZZ= 14.5623 YYZ= -3.5936 XYZ= 2.6377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6334.2649 YYYY= -3715.5665 ZZZZ= -1179.6273 XXXY= -48.7832 XXXZ= 72.2252 YYYX= 466.7210 YYYZ= -41.8171 ZZZX= 18.3346 ZZZY= -9.9161 XXYY= -1874.9150 XXZZ= -1315.0935 YYZZ= -924.1292 XXYZ= -52.5742 YYXZ= -40.2986 ZZXY= 56.6192 N-N= 2.064722274938D+03 E-N=-7.141379559617D+03 KE= 1.289719227075D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 336.435 -19.503 370.283 -6.989 -19.902 342.666 This type of calculation cannot be archived. THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 1 days 3 hours 25 minutes 54.1 seconds. Elapsed time: 0 days 3 hours 35 minutes 26.7 seconds. File lengths (MBytes): RWF= 1968 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 23 03:45:05 2025.