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_46708036/Gau-2711028.inp" -scrdir="/scratch/itorrence/job_46708036/" 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= 2711044. 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-Feb-2026 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=32GB ---------------------------------------------------------------------- # irc=(forward,calcfc,maxpoints=216,lqa,nogradstop) mpw1pw91/6-31+g(d, p) ---------------------------------------------------------------------- 1/10=4,18=10,22=1,26=3,38=1,42=216,44=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=216,44=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=216,44=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 4.56451 -1.0472 0.95053 C 1.83173 0.63337 0.39672 C 2.46904 0.69836 -0.78385 C 2.58348 -0.53024 -1.65077 C 3.96147 -1.23622 -1.52224 C 4.10045 -1.7487 -0.11631 H 1.37731 -0.32328 0.65992 H 1.80294 -1.25156 -1.38906 H 2.43309 -0.26607 -2.70385 H 3.99346 -2.05752 -2.24871 H 4.76034 -0.5388 -1.79294 H 3.46308 -2.60584 0.1192 C 4.25796 -1.49347 2.34808 H 3.81742 -2.49187 2.38519 H 5.13787 -1.4597 2.99811 H 3.5305 -0.797 2.77984 C 5.3818 0.20455 0.85156 H 4.92926 0.99094 1.46254 H 6.38276 0.03675 1.26837 H 5.48325 0.58545 -0.16307 C 3.09512 1.94285 -1.34836 H 2.45024 2.36821 -2.12528 H 3.25936 2.71876 -0.60043 H 4.0575 1.73153 -1.82777 C 1.59976 1.72539 1.3947 H 1.89079 1.36632 2.39094 H 2.22602 2.59687 1.18618 C 0.1176 2.15896 1.47267 H -0.4977 1.27701 1.67005 H 0.00624 2.81349 2.34573 C -1.19375 2.37582 -0.6695 H -1.48856 3.02594 -1.49416 C -0.36865 2.89811 0.251 C 0.11363 4.31879 0.12863 H 1.20772 4.38275 0.1173 H -0.25559 4.79293 -0.78284 H -0.22397 4.9186 0.98175 C -1.81823 1.01391 -0.70243 H -1.41161 0.36266 0.07633 N 6.38294 -3.38972 -0.53686 H 5.97048 -4.17955 -1.03334 H 7.04496 -2.91769 -1.15228 H 6.8763 -3.73325 0.28703 H 5.59257 -2.69621 -0.23715 H -1.57377 0.53961 -1.66127 C -3.35048 1.08396 -0.54804 H -3.58447 1.55894 0.40931 H -3.75101 1.74254 -1.33036 C -4.03712 -0.25609 -0.63417 C -4.00531 -0.92093 -1.98139 H -2.98977 -1.232 -2.25026 H -4.6486 -1.79837 -2.04395 H -4.333 -0.21672 -2.75338 C -4.63646 -0.76645 0.45415 H -4.63263 -0.1753 1.36761 C -5.34681 -2.06732 0.5554 H -5.04678 -2.6152 1.44944 H -5.20367 -2.70822 -0.31187 Cl -7.13909 -1.8347 0.72462 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 = 216 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 4.564510 -1.047197 0.950530 2 6 0 1.831729 0.633367 0.396723 3 6 0 2.469036 0.698358 -0.783846 4 6 0 2.583481 -0.530235 -1.650773 5 6 0 3.961468 -1.236215 -1.522236 6 6 0 4.100448 -1.748702 -0.116312 7 1 0 1.377313 -0.323281 0.659916 8 1 0 1.802940 -1.251559 -1.389060 9 1 0 2.433094 -0.266074 -2.703848 10 1 0 3.993455 -2.057516 -2.248708 11 1 0 4.760335 -0.538804 -1.792944 12 1 0 3.463082 -2.605842 0.119204 13 6 0 4.257958 -1.493474 2.348080 14 1 0 3.817420 -2.491870 2.385191 15 1 0 5.137868 -1.459697 2.998114 16 1 0 3.530500 -0.797004 2.779844 17 6 0 5.381795 0.204545 0.851562 18 1 0 4.929259 0.990939 1.462541 19 1 0 6.382763 0.036752 1.268365 20 1 0 5.483254 0.585445 -0.163074 21 6 0 3.095116 1.942848 -1.348355 22 1 0 2.450241 2.368211 -2.125279 23 1 0 3.259361 2.718762 -0.600430 24 1 0 4.057497 1.731533 -1.827771 25 6 0 1.599762 1.725392 1.394698 26 1 0 1.890787 1.366324 2.390935 27 1 0 2.226024 2.596867 1.186182 28 6 0 0.117604 2.158964 1.472669 29 1 0 -0.497695 1.277013 1.670048 30 1 0 0.006240 2.813487 2.345727 31 6 0 -1.193752 2.375822 -0.669503 32 1 0 -1.488556 3.025935 -1.494158 33 6 0 -0.368654 2.898108 0.251003 34 6 0 0.113628 4.318794 0.128631 35 1 0 1.207716 4.382753 0.117304 36 1 0 -0.255593 4.792926 -0.782839 37 1 0 -0.223966 4.918598 0.981752 38 6 0 -1.818230 1.013911 -0.702428 39 1 0 -1.411607 0.362660 0.076332 40 7 0 6.382940 -3.389716 -0.536864 41 1 0 5.970483 -4.179551 -1.033336 42 1 0 7.044957 -2.917694 -1.152281 43 1 0 6.876298 -3.733246 0.287028 44 1 0 5.592571 -2.696206 -0.237145 45 1 0 -1.573769 0.539610 -1.661265 46 6 0 -3.350476 1.083957 -0.548043 47 1 0 -3.584472 1.558940 0.409305 48 1 0 -3.751009 1.742543 -1.330362 49 6 0 -4.037118 -0.256091 -0.634166 50 6 0 -4.005306 -0.920927 -1.981388 51 1 0 -2.989769 -1.232002 -2.250257 52 1 0 -4.648605 -1.798374 -2.043950 53 1 0 -4.332999 -0.216718 -2.753381 54 6 0 -4.636463 -0.766449 0.454147 55 1 0 -4.632634 -0.175303 1.367613 56 6 0 -5.346809 -2.067317 0.555398 57 1 0 -5.046775 -2.615197 1.449444 58 1 0 -5.203672 -2.708221 -0.311873 59 17 0 -7.139092 -1.834704 0.724618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3077619 0.0830743 0.0734689 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.8633136149 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95532817 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95162246D+02 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= 1.59D-01 9.10D-02. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 8.08D-03 2.08D-02. 174 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 5.97D-05 1.26D-03. 174 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 1.69D-07 4.33D-05. 174 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 2.71D-10 1.33D-06. 144 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 3.57D-13 3.46D-08. 5 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 3.99D-16 1.25D-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 -- -101.78790 -14.70414 -10.41710 -10.38295 -10.38148 Alpha occ. eigenvalues -- -10.36975 -10.36955 -10.35735 -10.35714 -10.35082 Alpha occ. eigenvalues -- -10.33677 -10.33557 -10.33245 -10.32565 -10.32383 Alpha occ. eigenvalues -- -10.32254 -10.31475 -10.30984 -10.30893 -10.30793 Alpha occ. eigenvalues -- -10.30470 -10.30445 -9.56627 -7.30609 -7.29646 Alpha occ. eigenvalues -- -7.29630 -1.19419 -0.99189 -0.94776 -0.93290 Alpha occ. eigenvalues -- -0.92323 -0.90475 -0.89348 -0.86229 -0.84859 Alpha occ. eigenvalues -- -0.83718 -0.82343 -0.79504 -0.79191 -0.77129 Alpha occ. eigenvalues -- -0.76981 -0.76925 -0.75991 -0.74596 -0.72857 Alpha occ. eigenvalues -- -0.71051 -0.68219 -0.67075 -0.63565 -0.61602 Alpha occ. eigenvalues -- -0.60764 -0.60109 -0.59670 -0.58236 -0.57785 Alpha occ. eigenvalues -- -0.56122 -0.55625 -0.55056 -0.54352 -0.53060 Alpha occ. eigenvalues -- -0.52776 -0.52431 -0.52146 -0.51958 -0.51399 Alpha occ. eigenvalues -- -0.50094 -0.49923 -0.49613 -0.49228 -0.48602 Alpha occ. eigenvalues -- -0.48455 -0.48014 -0.47032 -0.46754 -0.46347 Alpha occ. eigenvalues -- -0.45467 -0.45045 -0.44923 -0.44506 -0.43382 Alpha occ. eigenvalues -- -0.42588 -0.42148 -0.40679 -0.39729 -0.39629 Alpha occ. eigenvalues -- -0.35440 -0.34942 -0.34203 -0.32202 -0.30720 Alpha virt. eigenvalues -- -0.17351 -0.14258 -0.10896 -0.10558 -0.09394 Alpha virt. eigenvalues -- -0.08101 -0.07415 -0.07128 -0.06903 -0.06682 Alpha virt. eigenvalues -- -0.06402 -0.06040 -0.05303 -0.04912 -0.04881 Alpha virt. eigenvalues -- -0.04251 -0.04119 -0.03285 -0.03124 -0.02888 Alpha virt. eigenvalues -- -0.02674 -0.02437 -0.02177 -0.01776 -0.01272 Alpha virt. eigenvalues -- -0.01061 -0.00779 -0.00643 -0.00552 -0.00168 Alpha virt. eigenvalues -- 0.00530 0.00733 0.00947 0.01156 0.01320 Alpha virt. eigenvalues -- 0.01866 0.01979 0.02216 0.02524 0.02820 Alpha virt. eigenvalues -- 0.02907 0.03282 0.03405 0.03824 0.04115 Alpha virt. eigenvalues -- 0.04324 0.04647 0.04685 0.05096 0.05849 Alpha virt. eigenvalues -- 0.06155 0.06231 0.06598 0.06803 0.07139 Alpha virt. eigenvalues -- 0.07607 0.07625 0.07916 0.08060 0.08551 Alpha virt. eigenvalues -- 0.08720 0.09049 0.09234 0.09501 0.09965 Alpha virt. eigenvalues -- 0.10076 0.10526 0.10748 0.11101 0.11207 Alpha virt. eigenvalues -- 0.11696 0.11880 0.12208 0.12476 0.12695 Alpha virt. eigenvalues -- 0.13018 0.13182 0.13568 0.13722 0.13987 Alpha virt. eigenvalues -- 0.14131 0.14212 0.14366 0.14715 0.14918 Alpha virt. eigenvalues -- 0.15477 0.15665 0.15779 0.15966 0.16184 Alpha virt. eigenvalues -- 0.16288 0.16589 0.16712 0.16967 0.17447 Alpha virt. eigenvalues -- 0.17713 0.18009 0.18194 0.18623 0.18937 Alpha virt. eigenvalues -- 0.19031 0.19137 0.19415 0.19569 0.20328 Alpha virt. eigenvalues -- 0.20664 0.21031 0.21303 0.21731 0.22157 Alpha virt. eigenvalues -- 0.22194 0.22840 0.22899 0.23194 0.23492 Alpha virt. eigenvalues -- 0.23810 0.24053 0.24154 0.25440 0.25657 Alpha virt. eigenvalues -- 0.25887 0.26052 0.26686 0.26905 0.27232 Alpha virt. eigenvalues -- 0.27737 0.28057 0.28566 0.29109 0.29574 Alpha virt. eigenvalues -- 0.30489 0.30974 0.31396 0.32005 0.32707 Alpha virt. eigenvalues -- 0.33394 0.34257 0.34847 0.35265 0.36098 Alpha virt. eigenvalues -- 0.36625 0.37329 0.38036 0.39253 0.40354 Alpha virt. eigenvalues -- 0.41910 0.43808 0.45189 0.47473 0.53527 Alpha virt. eigenvalues -- 0.55344 0.55501 0.56613 0.57467 0.58169 Alpha virt. eigenvalues -- 0.58682 0.59191 0.59525 0.60765 0.61042 Alpha virt. eigenvalues -- 0.61459 0.61483 0.62474 0.63136 0.63723 Alpha virt. eigenvalues -- 0.64141 0.64733 0.64872 0.65253 0.65374 Alpha virt. eigenvalues -- 0.65605 0.65646 0.66448 0.66979 0.67266 Alpha virt. eigenvalues -- 0.68075 0.68581 0.68795 0.69519 0.70236 Alpha virt. eigenvalues -- 0.70397 0.70967 0.71277 0.71791 0.72030 Alpha virt. eigenvalues -- 0.72350 0.73321 0.73584 0.74170 0.74636 Alpha virt. eigenvalues -- 0.75153 0.75969 0.76246 0.77070 0.77699 Alpha virt. eigenvalues -- 0.78191 0.78993 0.79434 0.80181 0.81055 Alpha virt. eigenvalues -- 0.81130 0.81247 0.82121 0.82420 0.83365 Alpha virt. eigenvalues -- 0.84900 0.85270 0.86279 0.87303 0.87506 Alpha virt. eigenvalues -- 0.87821 0.88819 0.89407 0.89596 0.90362 Alpha virt. eigenvalues -- 0.90666 0.91317 0.92099 0.92574 0.93044 Alpha virt. eigenvalues -- 0.93495 0.93859 0.94010 0.95370 0.95615 Alpha virt. eigenvalues -- 0.96053 0.96363 0.97097 0.97431 0.97955 Alpha virt. eigenvalues -- 0.98192 0.99132 0.99886 1.00159 1.00620 Alpha virt. eigenvalues -- 1.01107 1.01717 1.02910 1.04197 1.04798 Alpha virt. eigenvalues -- 1.05614 1.05803 1.06574 1.06808 1.07766 Alpha virt. eigenvalues -- 1.08501 1.09593 1.10229 1.10567 1.11554 Alpha virt. eigenvalues -- 1.11683 1.12046 1.12631 1.13617 1.13973 Alpha virt. eigenvalues -- 1.14971 1.15410 1.15553 1.17060 1.17303 Alpha virt. eigenvalues -- 1.18740 1.19380 1.20020 1.20142 1.20833 Alpha virt. eigenvalues -- 1.22929 1.23548 1.24944 1.26188 1.27200 Alpha virt. eigenvalues -- 1.28436 1.29288 1.29890 1.32381 1.32851 Alpha virt. eigenvalues -- 1.34958 1.35522 1.36938 1.37710 1.38531 Alpha virt. eigenvalues -- 1.39187 1.40526 1.42654 1.43317 1.43856 Alpha virt. eigenvalues -- 1.45466 1.47330 1.49094 1.49907 1.52327 Alpha virt. eigenvalues -- 1.55490 1.59173 1.60567 1.60915 1.62040 Alpha virt. eigenvalues -- 1.64212 1.65363 1.66003 1.66419 1.68329 Alpha virt. eigenvalues -- 1.68630 1.69496 1.72609 1.73034 1.73521 Alpha virt. eigenvalues -- 1.74061 1.75585 1.76028 1.77130 1.77434 Alpha virt. eigenvalues -- 1.79125 1.79386 1.79965 1.80763 1.81007 Alpha virt. eigenvalues -- 1.81152 1.82347 1.83485 1.83880 1.84040 Alpha virt. eigenvalues -- 1.84829 1.85990 1.86562 1.87276 1.89664 Alpha virt. eigenvalues -- 1.89730 1.91510 1.91833 1.93040 1.94245 Alpha virt. eigenvalues -- 1.94667 1.94981 1.96163 1.97087 1.97341 Alpha virt. eigenvalues -- 1.98252 1.99084 2.00083 2.00267 2.00952 Alpha virt. eigenvalues -- 2.01331 2.01859 2.02131 2.03475 2.03833 Alpha virt. eigenvalues -- 2.03994 2.04193 2.05059 2.05408 2.06442 Alpha virt. eigenvalues -- 2.07645 2.07908 2.08453 2.08635 2.09027 Alpha virt. eigenvalues -- 2.09795 2.10269 2.11390 2.12206 2.12741 Alpha virt. eigenvalues -- 2.13081 2.13431 2.14355 2.15309 2.15904 Alpha virt. eigenvalues -- 2.17220 2.18864 2.19240 2.20113 2.20596 Alpha virt. eigenvalues -- 2.21089 2.22776 2.23672 2.25179 2.25690 Alpha virt. eigenvalues -- 2.26304 2.26624 2.27662 2.29255 2.30189 Alpha virt. eigenvalues -- 2.31395 2.32205 2.33546 2.34370 2.35360 Alpha virt. eigenvalues -- 2.36173 2.37394 2.37689 2.39140 2.41016 Alpha virt. eigenvalues -- 2.41697 2.42367 2.42470 2.42956 2.43720 Alpha virt. eigenvalues -- 2.44802 2.45312 2.46239 2.47518 2.47996 Alpha virt. eigenvalues -- 2.49056 2.49837 2.50580 2.51212 2.51326 Alpha virt. eigenvalues -- 2.51896 2.52850 2.53812 2.55377 2.55583 Alpha virt. eigenvalues -- 2.56936 2.57172 2.57968 2.58540 2.59730 Alpha virt. eigenvalues -- 2.60073 2.61720 2.62853 2.63939 2.64464 Alpha virt. eigenvalues -- 2.65659 2.66494 2.67142 2.69269 2.69596 Alpha virt. eigenvalues -- 2.71573 2.71666 2.72511 2.72840 2.73143 Alpha virt. eigenvalues -- 2.74797 2.75705 2.76648 2.77017 2.77241 Alpha virt. eigenvalues -- 2.78698 2.79895 2.80476 2.80928 2.81280 Alpha virt. eigenvalues -- 2.81603 2.81823 2.82094 2.82420 2.83317 Alpha virt. eigenvalues -- 2.83672 2.85452 2.85925 2.88430 2.88761 Alpha virt. eigenvalues -- 2.94764 2.97973 2.99339 2.99910 3.01894 Alpha virt. eigenvalues -- 3.04388 3.04671 3.05434 3.08207 3.15871 Alpha virt. eigenvalues -- 3.17646 3.17774 3.20197 3.22165 3.23089 Alpha virt. eigenvalues -- 3.23601 3.24435 3.26734 3.27247 3.28241 Alpha virt. eigenvalues -- 3.29959 3.30732 3.32056 3.35786 3.36158 Alpha virt. eigenvalues -- 3.36504 3.38427 3.39776 3.40222 3.41227 Alpha virt. eigenvalues -- 3.41446 3.41991 3.43112 3.44338 3.44748 Alpha virt. eigenvalues -- 3.45012 3.45203 3.46252 3.46873 3.47611 Alpha virt. eigenvalues -- 3.49060 3.50629 3.51590 3.55117 3.57126 Alpha virt. eigenvalues -- 4.09228 4.24948 4.30904 4.32166 4.34254 Alpha virt. eigenvalues -- 4.35538 4.39086 4.42607 4.45432 4.47718 Alpha virt. eigenvalues -- 4.49130 4.50035 4.52096 4.52528 4.55974 Alpha virt. eigenvalues -- 4.62476 4.63776 4.66968 4.67167 4.69889 Alpha virt. eigenvalues -- 4.71767 4.73015 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.534570 2 C 0.050750 3 C 0.263235 4 C -0.399015 5 C -0.261488 6 C -0.717531 7 H 0.125874 8 H 0.172551 9 H 0.181754 10 H 0.155847 11 H 0.165151 12 H 0.189959 13 C -0.582636 14 H 0.171587 15 H 0.186024 16 H 0.213939 17 C -0.602683 18 H 0.210224 19 H 0.187873 20 H 0.167411 21 C -0.677989 22 H 0.200637 23 H 0.162634 24 H 0.148272 25 C -0.525752 26 H 0.155127 27 H 0.143553 28 C -0.479131 29 H 0.152297 30 H 0.169743 31 C -0.201577 32 H 0.134719 33 C 0.592657 34 C -0.709026 35 H 0.149309 36 H 0.171149 37 H 0.181419 38 C -0.409290 39 H 0.140879 40 N -0.704381 41 H 0.410271 42 H 0.408244 43 H 0.409283 44 H 0.365857 45 H 0.159652 46 C -0.761859 47 H 0.166859 48 H 0.174865 49 C 0.760407 50 C -0.677550 51 H 0.169385 52 H 0.166990 53 H 0.182439 54 C -0.158752 55 H 0.155770 56 C -0.489743 57 H 0.215921 58 H 0.192524 59 Cl -0.059209 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.534570 2 C 0.176623 3 C 0.263235 4 C -0.044710 5 C 0.059509 6 C -0.527572 13 C -0.011086 17 C -0.037175 21 C -0.166446 25 C -0.227072 28 C -0.157091 31 C -0.066858 33 C 0.592657 34 C -0.207149 38 C -0.108759 40 N 0.889273 46 C -0.420135 49 C 0.760407 50 C -0.158735 54 C -0.002982 56 C -0.081297 59 Cl -0.059209 APT charges: 1 1 C 0.817123 2 C -0.641330 3 C 0.828801 4 C -0.432318 5 C -1.005591 6 C -1.012329 7 H 0.128650 8 H 0.068702 9 H 0.515230 10 H 0.561719 11 H 0.655828 12 H 0.205981 13 C -1.203329 14 H 0.305927 15 H 1.015577 16 H -0.054638 17 C -1.748942 18 H 0.137662 19 H 1.073010 20 H 0.319670 21 C -1.895978 22 H 0.334037 23 H 0.475095 24 H 0.708945 25 C -1.026245 26 H 0.464511 27 H 0.586910 28 C -0.785356 29 H 0.118705 30 H 0.671881 31 C -1.179866 32 H 0.644206 33 C 1.200216 34 C -2.209526 35 H 0.377643 36 H 0.585656 37 H 0.676495 38 C -0.554161 39 H 0.085181 40 N -2.266766 41 H 0.616602 42 H 1.118966 43 H 1.285895 44 H 0.055367 45 H 0.312247 46 C -1.241809 47 H 0.413747 48 H 0.636113 49 C -0.175174 50 C -1.591851 51 H -0.054491 52 H 0.806987 53 H 0.623853 54 C 0.558078 55 H 0.320523 56 C -1.151987 57 H 0.500866 58 H 0.518150 59 Cl -0.099068 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.817123 2 C -0.512679 3 C 0.828801 4 C 0.151614 5 C 0.211956 6 C -0.806349 13 C 0.063538 17 C -0.218601 21 C -0.377902 25 C 0.025176 28 C 0.005230 31 C -0.535660 33 C 1.200216 34 C -0.569732 38 C -0.156734 40 N 0.810064 46 C -0.191949 49 C -0.175174 50 C -0.215502 54 C 0.878601 56 C -0.132970 59 Cl -0.099068 Electronic spatial extent (au): = 14672.8466 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 29.0470 Y= -11.2211 Z= -1.7198 Tot= 31.1866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1252 YY= -93.4762 ZZ= -132.8138 XY= -81.6227 XZ= -3.0830 YZ= 7.2762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.0132 YY= -16.3378 ZZ= -55.6754 XY= -81.6227 XZ= -3.0830 YZ= 7.2762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1272.1833 YYY= -192.5813 ZZZ= 6.1735 XYY= 281.4281 XXY= -483.4087 XXZ= -91.3652 XZZ= 20.0984 YZZ= -20.9784 YYZ= -22.8777 XYZ= 36.5176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9355.8816 YYYY= -2742.6772 ZZZZ= -1366.4183 XXXY= -3873.1301 XXXZ= -250.2519 YYYX= -1156.7832 YYYZ= 110.5337 ZZZX= -13.7308 ZZZY= 11.6289 XXYY= -1191.2471 XXZZ= -2408.0562 YYZZ= -745.9896 XXYZ= 304.4365 YYXZ= -140.8494 ZZXY= -116.9945 N-N= 1.920863313615D+03 E-N=-6.857063951396D+03 KE= 1.289707631573D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 352.257 18.661 334.447 -12.079 13.507 380.422 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 0.000863552 -0.001034139 0.000436109 2 6 -0.000618963 0.000381645 -0.000835118 3 6 -0.000704544 0.000553514 -0.000779194 4 6 -0.000535694 0.000708982 -0.000998887 5 6 -0.000922955 0.000470939 0.000736462 6 6 -0.002194540 0.001097880 0.001218155 7 1 -0.000042963 0.000007539 -0.000055510 8 1 -0.000061857 0.000050922 -0.000116614 9 1 0.000038592 0.000054740 -0.000068023 10 1 -0.000016509 0.000008544 0.000072715 11 1 -0.000037276 0.000012222 0.000111916 12 1 -0.000188431 0.000134278 0.000047816 13 6 0.001949686 -0.001510567 0.000699620 14 1 0.000006138 -0.000030165 0.000051255 15 1 0.000142329 -0.000274969 -0.000021416 16 1 0.000254566 -0.000021097 0.000111262 17 6 0.000387017 -0.000400512 0.000263921 18 1 -0.000217256 -0.000068081 -0.000286779 19 1 -0.000072976 0.000227823 0.000237625 20 1 0.000186417 -0.000164892 0.000059636 21 6 -0.000173672 0.000388297 -0.000498336 22 1 0.000056537 0.000009734 -0.000083678 23 1 -0.000064595 0.000038005 -0.000040327 24 1 0.000017136 0.000016008 0.000048898 25 6 -0.000187159 0.000094451 -0.000426903 26 1 0.000010127 -0.000020273 -0.000042192 27 1 -0.000012712 0.000006628 -0.000025947 28 6 -0.000122826 0.000158178 0.000035245 29 1 -0.000006801 0.000011347 0.000009248 30 1 0.000004227 0.000011414 0.000002355 31 6 -0.000074620 0.000068237 -0.000004894 32 1 0.000002198 0.000000491 -0.000004019 33 6 -0.000195899 0.000127215 0.000061535 34 6 -0.000063549 0.000064026 -0.000038885 35 1 -0.000002217 -0.000008078 -0.000008672 36 1 -0.000003587 0.000002745 -0.000001870 37 1 0.000007346 0.000008974 -0.000003032 38 6 0.000005580 0.000034844 -0.000005481 39 1 0.000003988 0.000005552 0.000000776 40 7 0.002527522 -0.002153991 -0.000552369 41 1 0.000435924 0.000020513 0.000054390 42 1 0.000055256 -0.000068441 -0.000037632 43 1 0.000092036 -0.000091897 -0.000139754 44 1 -0.000505658 0.001095127 0.000812872 45 1 0.000004188 0.000002727 0.000000535 46 6 0.000008885 0.000001257 -0.000014233 47 1 0.000001013 0.000000520 -0.000001163 48 1 0.000000704 -0.000000852 -0.000000658 49 6 0.000003436 0.000006846 -0.000000312 50 6 0.000001182 -0.000003472 0.000006948 51 1 0.000000900 0.000001845 0.000001249 52 1 0.000000853 -0.000000593 0.000000637 53 1 -0.000000254 -0.000000221 0.000000357 54 6 0.000003723 0.000013046 0.000004805 55 1 0.000002283 0.000000497 0.000000578 56 6 0.000003631 0.000014342 0.000008389 57 1 -0.000000237 0.000001541 0.000000650 58 1 0.000000633 0.000001137 0.000000638 59 17 -0.000049852 -0.000062327 -0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527522 RMS 0.000460894 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 0.1958 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 4.559939 -1.049888 0.950999 2 6 0 1.833565 0.637504 0.392280 3 6 0 2.473914 0.703700 -0.786578 4 6 0 2.588469 -0.523470 -1.655528 5 6 0 3.964541 -1.232673 -1.524087 6 6 0 4.097892 -1.748288 -0.118765 7 1 0 1.377001 -0.318943 0.652517 8 1 0 1.805578 -1.243639 -1.397645 9 1 0 2.441902 -0.256950 -2.708551 10 1 0 3.997075 -2.052578 -2.252104 11 1 0 4.765785 -0.536451 -1.790832 12 1 0 3.457915 -2.604534 0.112972 13 6 0 4.248022 -1.498404 2.346668 14 1 0 3.805431 -2.496027 2.380342 15 1 0 5.125906 -1.467637 2.999605 16 1 0 3.520515 -0.801428 2.777532 17 6 0 5.380101 0.200384 0.857101 18 1 0 4.927565 0.986365 1.468606 19 1 0 6.379607 0.029574 1.276210 20 1 0 5.485076 0.583311 -0.156417 21 6 0 3.103552 1.948148 -1.347226 22 1 0 2.461854 2.375528 -2.125691 23 1 0 3.266536 2.722732 -0.597653 24 1 0 4.067193 1.736142 -1.823819 25 6 0 1.600846 1.727824 1.391920 26 1 0 1.892326 1.367559 2.387622 27 1 0 2.226303 2.600151 1.184639 28 6 0 0.118299 2.159799 1.470811 29 1 0 -0.495960 1.277103 1.668114 30 1 0 0.006675 2.813808 2.344225 31 6 0 -1.195188 2.376403 -0.670063 32 1 0 -1.491047 3.026506 -1.494345 33 6 0 -0.369428 2.898915 0.249719 34 6 0 0.112205 4.319788 0.127016 35 1 0 1.206253 4.384063 0.113965 36 1 0 -0.258580 4.794042 -0.783755 37 1 0 -0.224241 4.919260 0.980825 38 6 0 -1.818995 1.014174 -0.702728 39 1 0 -1.411512 0.363012 0.075662 40 7 0 6.377759 -3.394861 -0.532590 41 1 0 5.964839 -4.184301 -1.029308 42 1 0 7.042189 -2.924760 -1.146887 43 1 0 6.868492 -3.738665 0.292760 44 1 0 5.588117 -2.699445 -0.235331 45 1 0 -1.574940 0.540150 -1.661808 46 6 0 -3.351169 1.083361 -0.547273 47 1 0 -3.584770 1.558112 0.410286 48 1 0 -3.752598 1.741811 -1.329248 49 6 0 -4.037144 -0.257051 -0.633080 50 6 0 -4.005700 -0.921821 -1.980345 51 1 0 -2.990169 -1.232498 -2.249698 52 1 0 -4.648697 -1.799508 -2.042643 53 1 0 -4.334015 -0.217707 -2.752160 54 6 0 -4.635649 -0.767773 0.455527 55 1 0 -4.631653 -0.176667 1.369018 56 6 0 -5.345260 -2.069020 0.557084 57 1 0 -5.044489 -2.616775 1.450959 58 1 0 -5.202214 -2.709815 -0.310283 59 17 0 -7.137584 -1.837378 0.727208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3073777 0.0831059 0.0734734 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.7603253186 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.32D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000098 0.000001 -0.000002 Rot= 1.000000 -0.000021 0.000022 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) = -1298.95532605 A.U. after 10 cycles NFock= 10 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 0.95453410D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860995 -0.001037069 0.000434904 2 6 -0.000617219 0.000382002 -0.000839644 3 6 -0.000703571 0.000556103 -0.000777886 4 6 -0.000535164 0.000709121 -0.001001542 5 6 -0.000920331 0.000472877 0.000739174 6 6 -0.002196764 0.001099627 0.001218810 7 1 -0.000041086 0.000011236 -0.000057201 8 1 -0.000056973 0.000055283 -0.000118319 9 1 0.000040187 0.000053021 -0.000062498 10 1 -0.000015629 0.000009411 0.000074131 11 1 -0.000042282 0.000007787 0.000114011 12 1 -0.000184662 0.000139579 0.000045975 13 6 0.001949578 -0.001513847 0.000697492 14 1 0.000008366 -0.000025872 0.000050257 15 1 0.000136799 -0.000275564 -0.000025528 16 1 0.000254651 -0.000021155 0.000110945 17 6 0.000387123 -0.000406616 0.000264963 18 1 -0.000217556 -0.000068610 -0.000286603 19 1 -0.000077568 0.000227763 0.000235642 20 1 0.000186115 -0.000167570 0.000064949 21 6 -0.000172357 0.000388438 -0.000498561 22 1 0.000059554 0.000008244 -0.000079701 23 1 -0.000065258 0.000036946 -0.000041576 24 1 0.000014641 0.000015712 0.000050414 25 6 -0.000186680 0.000094881 -0.000427709 26 1 0.000010193 -0.000020003 -0.000042840 27 1 -0.000012988 0.000006005 -0.000025778 28 6 -0.000122330 0.000158172 0.000034339 29 1 -0.000006481 0.000011749 0.000009021 30 1 0.000004360 0.000011326 0.000002219 31 6 -0.000074456 0.000068781 -0.000005085 32 1 0.000002310 0.000000316 -0.000003738 33 6 -0.000196021 0.000127299 0.000061079 34 6 -0.000063092 0.000064787 -0.000039582 35 1 -0.000003116 -0.000008165 -0.000008770 36 1 -0.000003297 0.000002415 -0.000001119 37 1 0.000007631 0.000008781 -0.000003540 38 6 0.000005419 0.000035155 -0.000005666 39 1 0.000003883 0.000005751 0.000000566 40 7 0.002527140 -0.002155017 -0.000548914 41 1 0.000435877 0.000020476 0.000054454 42 1 0.000052210 -0.000070806 -0.000034590 43 1 0.000090000 -0.000090544 -0.000142546 44 1 -0.000504131 0.001093736 0.000812406 45 1 0.000004007 0.000002732 0.000000560 46 6 0.000008932 0.000001574 -0.000014450 47 1 0.000001076 0.000000537 -0.000001244 48 1 0.000000795 -0.000001000 -0.000000470 49 6 0.000003392 0.000007056 -0.000000249 50 6 0.000001153 -0.000003196 0.000006773 51 1 0.000000783 0.000001897 0.000001261 52 1 0.000000895 -0.000000524 0.000000618 53 1 -0.000000220 -0.000000273 0.000000444 54 6 0.000003912 0.000013313 0.000004504 55 1 0.000002306 0.000000524 0.000000559 56 6 0.000003811 0.000014588 0.000008384 57 1 -0.000000283 0.000001671 0.000000503 58 1 0.000000617 0.000001157 0.000000633 59 17 -0.000049193 -0.000061998 -0.000004642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527140 RMS 0.000461096 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 = 0.19582 NET REACTION COORDINATE UP TO THIS POINT = 0.19582 # 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 4.564612 -1.054474 0.954154 2 6 0 1.830204 0.639548 0.387940 3 6 0 2.470112 0.706865 -0.790866 4 6 0 2.585544 -0.519942 -1.660137 5 6 0 3.959791 -1.230455 -1.520277 6 6 0 4.088858 -1.744671 -0.114238 7 1 0 1.373256 -0.316965 0.647368 8 1 0 1.800223 -1.238880 -1.406046 9 1 0 2.445014 -0.253325 -2.713901 10 1 0 3.995034 -2.051718 -2.246785 11 1 0 4.762862 -0.535397 -1.784530 12 1 0 3.447494 -2.599589 0.117596 13 6 0 4.258040 -1.506042 2.350326 14 1 0 3.807326 -2.500071 2.382819 15 1 0 5.139606 -1.485021 2.998570 16 1 0 3.538577 -0.804727 2.787848 17 6 0 5.381994 0.197760 0.858771 18 1 0 4.914432 0.986994 1.454985 19 1 0 6.376576 0.039031 1.293695 20 1 0 5.497749 0.571802 -0.156961 21 6 0 3.102578 1.950449 -1.349874 22 1 0 2.465054 2.376970 -2.132225 23 1 0 3.262001 2.725903 -0.600459 24 1 0 4.068681 1.737494 -1.821114 25 6 0 1.599777 1.728305 1.389706 26 1 0 1.892604 1.366301 2.384392 27 1 0 2.225343 2.600659 1.182841 28 6 0 0.117600 2.160687 1.470952 29 1 0 -0.496656 1.278103 1.668783 30 1 0 0.007054 2.814730 2.344462 31 6 0 -1.195616 2.376797 -0.670097 32 1 0 -1.491104 3.026608 -1.494734 33 6 0 -0.370488 2.899661 0.250007 34 6 0 0.111807 4.320217 0.126819 35 1 0 1.205896 4.383756 0.113346 36 1 0 -0.258970 4.794449 -0.783960 37 1 0 -0.223904 4.920111 0.980613 38 6 0 -1.819000 1.014389 -0.702743 39 1 0 -1.411384 0.363407 0.075723 40 7 0 6.385274 -3.398293 -0.531945 41 1 0 5.970032 -4.185563 -1.029716 42 1 0 7.046995 -2.926558 -1.147974 43 1 0 6.880297 -3.746051 0.289102 44 1 0 5.598132 -2.700904 -0.226567 45 1 0 -1.574749 0.540376 -1.661778 46 6 0 -3.351160 1.083368 -0.547337 47 1 0 -3.584779 1.558163 0.410196 48 1 0 -3.752622 1.741773 -1.329332 49 6 0 -4.037131 -0.257029 -0.633076 50 6 0 -4.005689 -0.921836 -1.980316 51 1 0 -2.990130 -1.232427 -2.249662 52 1 0 -4.648628 -1.799568 -2.042597 53 1 0 -4.334046 -0.217750 -2.752139 54 6 0 -4.635646 -0.767707 0.455550 55 1 0 -4.631588 -0.176593 1.369035 56 6 0 -5.345256 -2.068950 0.557129 57 1 0 -5.044506 -2.616679 1.451026 58 1 0 -5.202171 -2.709759 -0.310221 59 17 0 -7.137662 -1.837492 0.727197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3070959 0.0830775 0.0734445 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1920.3207697093 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.33D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000206 -0.000060 0.000019 Rot= 1.000000 0.000001 0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95563382 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95919829D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701293 -0.000803882 0.000489978 2 6 -0.000602706 0.000376943 -0.000754973 3 6 -0.000655160 0.000579502 -0.000757769 4 6 -0.000507387 0.000586687 -0.000748053 5 6 -0.000817287 0.000333186 0.000630750 6 6 -0.001263216 0.000491916 0.000746494 7 1 -0.000061885 0.000034921 -0.000082029 8 1 -0.000066218 0.000083071 -0.000125915 9 1 0.000053707 0.000044370 -0.000050560 10 1 -0.000037947 0.000011848 0.000071018 11 1 -0.000057076 0.000008311 0.000086415 12 1 -0.000119378 0.000055127 0.000066107 13 6 0.001766334 -0.001337076 0.000674477 14 1 0.000053427 -0.000027756 0.000039688 15 1 0.000181045 -0.000257742 -0.000056429 16 1 0.000295040 -0.000084632 0.000166107 17 6 0.000388405 -0.000404388 0.000383920 18 1 -0.000104112 -0.000070589 -0.000271367 19 1 -0.000161088 0.000126535 0.000205099 20 1 0.000199445 -0.000190472 0.000069103 21 6 -0.000178211 0.000440438 -0.000488724 22 1 0.000058470 0.000014903 -0.000084053 23 1 -0.000072246 0.000049637 -0.000049635 24 1 0.000003508 0.000027280 0.000050206 25 6 -0.000201671 0.000082567 -0.000379936 26 1 0.000001227 -0.000018719 -0.000050769 27 1 -0.000014749 0.000006717 -0.000024965 28 6 -0.000131214 0.000167198 0.000022237 29 1 -0.000012267 0.000016908 0.000010423 30 1 0.000005977 0.000015316 0.000002531 31 6 -0.000081736 0.000076059 -0.000007803 32 1 -0.000002182 0.000001955 -0.000006060 33 6 -0.000189642 0.000142653 0.000045237 34 6 -0.000083263 0.000092405 -0.000035278 35 1 -0.000007036 -0.000002337 -0.000009475 36 1 -0.000007281 0.000007598 -0.000002954 37 1 0.000003476 0.000013461 -0.000003778 38 6 -0.000007038 0.000043324 -0.000000074 39 1 0.000001139 0.000006387 0.000001312 40 7 0.001374354 -0.000551028 0.000198133 41 1 0.000063223 -0.000005976 0.000004251 42 1 0.000060580 -0.000006841 -0.000009138 43 1 0.000143164 -0.000078695 -0.000040697 44 1 0.000126689 -0.000067871 0.000073391 45 1 0.000002288 0.000003653 0.000000644 46 6 -0.000005307 0.000002301 -0.000009991 47 1 -0.000001038 0.000000857 -0.000001309 48 1 -0.000001051 -0.000000689 -0.000001242 49 6 0.000000927 0.000002132 0.000000992 50 6 0.000002284 -0.000003649 0.000004675 51 1 0.000000552 0.000000953 0.000000330 52 1 0.000001160 -0.000001008 0.000000713 53 1 -0.000000624 -0.000000779 0.000000343 54 6 -0.000002633 0.000010704 0.000003679 55 1 0.000000191 0.000001267 0.000000058 56 6 -0.000000330 0.000010518 0.000008602 57 1 -0.000000270 0.000001410 0.000001145 58 1 0.000000705 0.000000567 0.000001089 59 17 -0.000035363 -0.000057455 -0.000006171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766334 RMS 0.000319244 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 = 0.19350 NET REACTION COORDINATE UP TO THIS POINT = 0.38932 # 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 4.568703 -1.059119 0.957339 2 6 0 1.826386 0.642024 0.383183 3 6 0 2.466129 0.710516 -0.795463 4 6 0 2.582557 -0.516389 -1.664322 5 6 0 3.954966 -1.228752 -1.516529 6 6 0 4.081983 -1.742528 -0.110180 7 1 0 1.368511 -0.314417 0.641214 8 1 0 1.794344 -1.233590 -1.414326 9 1 0 2.448707 -0.249948 -2.718977 10 1 0 3.992014 -2.050965 -2.242008 11 1 0 4.759456 -0.534678 -1.779047 12 1 0 3.440225 -2.596953 0.121983 13 6 0 4.269347 -1.514494 2.354238 14 1 0 3.810755 -2.504969 2.385515 15 1 0 5.156339 -1.504233 2.995522 16 1 0 3.559426 -0.809449 2.801497 17 6 0 5.384217 0.194449 0.860998 18 1 0 4.903411 0.988074 1.441249 19 1 0 6.372847 0.045335 1.312531 20 1 0 5.512805 0.558771 -0.156948 21 6 0 3.101362 1.953313 -1.352899 22 1 0 2.468475 2.378384 -2.139813 23 1 0 3.256242 2.730076 -0.603896 24 1 0 4.070365 1.739655 -1.817911 25 6 0 1.598391 1.728895 1.387347 26 1 0 1.892557 1.364765 2.380851 27 1 0 2.224185 2.601247 1.181123 28 6 0 0.116689 2.161854 1.471084 29 1 0 -0.497707 1.279512 1.669582 30 1 0 0.007415 2.816033 2.344642 31 6 0 -1.196184 2.377334 -0.670162 32 1 0 -1.491337 3.026783 -1.495204 33 6 0 -0.371734 2.900646 0.250255 34 6 0 0.111176 4.320908 0.126574 35 1 0 1.205298 4.383757 0.112636 36 1 0 -0.259642 4.795119 -0.784201 37 1 0 -0.223798 4.921226 0.980355 38 6 0 -1.819087 1.014706 -0.702728 39 1 0 -1.411332 0.363950 0.075849 40 7 0 6.391765 -3.400538 -0.530740 41 1 0 5.975096 -4.186572 -1.029397 42 1 0 7.050998 -2.926537 -1.147827 43 1 0 6.889826 -3.750352 0.287670 44 1 0 5.606207 -2.705635 -0.222155 45 1 0 -1.574606 0.540677 -1.661696 46 6 0 -3.351240 1.083394 -0.547398 47 1 0 -3.584926 1.558236 0.410095 48 1 0 -3.752758 1.741721 -1.329432 49 6 0 -4.037137 -0.257022 -0.633071 50 6 0 -4.005671 -0.921869 -1.980286 51 1 0 -2.990080 -1.232351 -2.249638 52 1 0 -4.648529 -1.799664 -2.042542 53 1 0 -4.334100 -0.217822 -2.752114 54 6 0 -4.635679 -0.767646 0.455570 55 1 0 -4.631616 -0.176492 1.369027 56 6 0 -5.345260 -2.068897 0.557188 57 1 0 -5.044529 -2.616575 1.451121 58 1 0 -5.202116 -2.709736 -0.310130 59 17 0 -7.137732 -1.837616 0.727182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3067820 0.0830469 0.0734128 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.8298473445 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.34D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000225 -0.000085 0.000017 Rot= 1.000000 -0.000001 0.000002 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95589458 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96023675D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531549 -0.000707292 0.000414429 2 6 -0.000572792 0.000382810 -0.000692910 3 6 -0.000560376 0.000541853 -0.000673750 4 6 -0.000418016 0.000488528 -0.000585147 5 6 -0.000696102 0.000223889 0.000514629 6 6 -0.000855348 0.000274877 0.000640865 7 1 -0.000057601 0.000035624 -0.000077131 8 1 -0.000054591 0.000072974 -0.000100069 9 1 0.000046406 0.000030358 -0.000033214 10 1 -0.000039555 0.000007758 0.000059038 11 1 -0.000041055 0.000006383 0.000063546 12 1 -0.000081762 0.000023613 0.000051651 13 6 0.001696520 -0.001250284 0.000621698 14 1 0.000061532 -0.000020793 0.000046160 15 1 0.000127482 -0.000243817 -0.000110437 16 1 0.000334624 -0.000135211 0.000127329 17 6 0.000433940 -0.000352234 0.000429663 18 1 -0.000004144 -0.000170021 -0.000313935 19 1 -0.000253986 0.000112789 0.000123383 20 1 0.000192673 -0.000198155 0.000166219 21 6 -0.000182692 0.000446563 -0.000469645 22 1 0.000056815 0.000005442 -0.000077028 23 1 -0.000078019 0.000048213 -0.000056404 24 1 -0.000003436 0.000036265 0.000053813 25 6 -0.000221374 0.000094028 -0.000343750 26 1 -0.000003705 -0.000018587 -0.000048058 27 1 -0.000014920 0.000007315 -0.000019529 28 6 -0.000149040 0.000189116 0.000019368 29 1 -0.000014515 0.000019489 0.000010193 30 1 0.000003988 0.000017259 0.000001148 31 6 -0.000092791 0.000088717 -0.000011788 32 1 -0.000003653 0.000002557 -0.000005880 33 6 -0.000194729 0.000160986 0.000031825 34 6 -0.000110142 0.000119550 -0.000038528 35 1 -0.000009268 0.000002093 -0.000008831 36 1 -0.000009826 0.000009646 -0.000003100 37 1 -0.000000364 0.000014777 -0.000003770 38 6 -0.000019010 0.000054453 0.000004799 39 1 0.000000064 0.000007629 0.000002057 40 7 0.001029006 -0.000318358 0.000228377 41 1 0.000068092 -0.000011996 0.000010951 42 1 0.000040881 0.000001028 0.000017412 43 1 0.000095128 -0.000028964 -0.000022921 44 1 0.000081434 -0.000036408 0.000053136 45 1 0.000001313 0.000004146 0.000001353 46 6 -0.000018760 0.000006029 -0.000008458 47 1 -0.000002696 0.000001059 -0.000001270 48 1 -0.000002327 -0.000000650 -0.000001265 49 6 -0.000002796 0.000000033 0.000000936 50 6 0.000003138 -0.000005963 0.000004606 51 1 0.000000690 0.000000967 0.000000285 52 1 0.000001491 -0.000001371 0.000000716 53 1 -0.000000785 -0.000001099 0.000000300 54 6 -0.000007141 0.000007971 0.000002534 55 1 -0.000000847 0.000001287 -0.000000172 56 6 -0.000001088 0.000005870 0.000009306 57 1 -0.000000271 0.000001237 0.000001271 58 1 0.000000731 0.000000066 0.000001252 59 17 -0.000027973 -0.000054045 -0.000007259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696520 RMS 0.000278849 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 = 0.19559 NET REACTION COORDINATE UP TO THIS POINT = 0.58490 # 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 4.572546 -1.063915 0.960366 2 6 0 1.822397 0.644790 0.378326 3 6 0 2.462365 0.714272 -0.799994 4 6 0 2.579869 -0.513091 -1.667965 5 6 0 3.950459 -1.227448 -1.512992 6 6 0 4.076292 -1.741197 -0.106433 7 1 0 1.363613 -0.311593 0.634909 8 1 0 1.788931 -1.228501 -1.421519 9 1 0 2.452198 -0.247239 -2.723505 10 1 0 3.988780 -2.050519 -2.237542 11 1 0 4.756322 -0.534424 -1.774178 12 1 0 3.434554 -2.595518 0.125923 13 6 0 4.281487 -1.523703 2.357910 14 1 0 3.814860 -2.510458 2.388199 15 1 0 5.174482 -1.524640 2.991066 16 1 0 3.581997 -0.815105 2.815958 17 6 0 5.386767 0.190579 0.863475 18 1 0 4.894214 0.988273 1.428194 19 1 0 6.369064 0.049874 1.330686 20 1 0 5.528358 0.545705 -0.156081 21 6 0 3.099953 1.956406 -1.356123 22 1 0 2.471878 2.379202 -2.148129 23 1 0 3.249297 2.734949 -0.607847 24 1 0 4.072237 1.742495 -1.814221 25 6 0 1.596706 1.729681 1.384938 26 1 0 1.892128 1.363199 2.377195 27 1 0 2.222827 2.602012 1.179570 28 6 0 0.115527 2.163322 1.471196 29 1 0 -0.499080 1.281293 1.670440 30 1 0 0.007627 2.817693 2.344768 31 6 0 -1.196916 2.378035 -0.670273 32 1 0 -1.491745 3.027054 -1.495767 33 6 0 -0.373197 2.901890 0.250448 34 6 0 0.110261 4.321882 0.126268 35 1 0 1.204413 4.384106 0.111887 36 1 0 -0.260612 4.796050 -0.784508 37 1 0 -0.224023 4.922605 0.980030 38 6 0 -1.819271 1.015148 -0.702681 39 1 0 -1.411359 0.364682 0.076050 40 7 0 6.397279 -3.401827 -0.529170 41 1 0 5.980573 -4.187542 -1.028376 42 1 0 7.054630 -2.925793 -1.146770 43 1 0 6.897427 -3.752330 0.287691 44 1 0 5.612384 -2.709223 -0.218696 45 1 0 -1.574520 0.541058 -1.661550 46 6 0 -3.351426 1.083454 -0.547460 47 1 0 -3.585233 1.558343 0.409979 48 1 0 -3.753022 1.741668 -1.329552 49 6 0 -4.037173 -0.257025 -0.633065 50 6 0 -4.005644 -0.921923 -1.980251 51 1 0 -2.990009 -1.232259 -2.249606 52 1 0 -4.648383 -1.799809 -2.042475 53 1 0 -4.334175 -0.217937 -2.752092 54 6 0 -4.635745 -0.767598 0.455585 55 1 0 -4.631722 -0.176383 1.369002 56 6 0 -5.345269 -2.068868 0.557258 57 1 0 -5.044556 -2.616478 1.451239 58 1 0 -5.202053 -2.709750 -0.310016 59 17 0 -7.137797 -1.837748 0.727162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3064555 0.0830153 0.0733787 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1919.3266670059 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.35D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000227 -0.000089 0.000026 Rot= 1.000000 -0.000001 0.000002 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95612566 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95847853D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000477099 -0.000657121 0.000367996 2 6 -0.000517940 0.000373093 -0.000617346 3 6 -0.000461988 0.000480664 -0.000578689 4 6 -0.000327241 0.000399022 -0.000449409 5 6 -0.000564167 0.000156834 0.000434402 6 6 -0.000655092 0.000152495 0.000520234 7 1 -0.000050340 0.000032655 -0.000067056 8 1 -0.000045228 0.000058222 -0.000075093 9 1 0.000037475 0.000020307 -0.000026688 10 1 -0.000035448 0.000003325 0.000047054 11 1 -0.000032731 0.000001037 0.000050968 12 1 -0.000057317 0.000010773 0.000039373 13 6 0.001600210 -0.001190569 0.000542148 14 1 0.000064120 -0.000015781 0.000042632 15 1 0.000086990 -0.000229439 -0.000137602 16 1 0.000342546 -0.000159644 0.000097566 17 6 0.000429334 -0.000381391 0.000380678 18 1 0.000007454 -0.000148426 -0.000267096 19 1 -0.000211458 0.000085779 0.000108876 20 1 0.000167144 -0.000177243 0.000164977 21 6 -0.000180267 0.000420565 -0.000443466 22 1 0.000056682 -0.000006554 -0.000067243 23 1 -0.000082094 0.000041763 -0.000064210 24 1 -0.000012138 0.000041786 0.000058307 25 6 -0.000233714 0.000113299 -0.000310330 26 1 -0.000007686 -0.000014367 -0.000043896 27 1 -0.000015487 0.000008417 -0.000015904 28 6 -0.000165399 0.000207549 0.000013069 29 1 -0.000016074 0.000021283 0.000009267 30 1 0.000001640 0.000018791 0.000000032 31 6 -0.000106054 0.000102126 -0.000017131 32 1 -0.000005344 0.000003405 -0.000006200 33 6 -0.000204237 0.000178690 0.000020745 34 6 -0.000138130 0.000144963 -0.000042780 35 1 -0.000011503 0.000005820 -0.000008030 36 1 -0.000012017 0.000011430 -0.000003658 37 1 -0.000004412 0.000016143 -0.000004201 38 6 -0.000030550 0.000066180 0.000008062 39 1 -0.000000877 0.000009044 0.000002615 40 7 0.000785075 -0.000134626 0.000251810 41 1 0.000057432 -0.000013511 0.000010307 42 1 0.000032664 0.000008030 0.000019492 43 1 0.000075185 -0.000011424 0.000009448 44 1 0.000038512 -0.000015814 0.000041414 45 1 0.000000498 0.000004625 0.000001913 46 6 -0.000031362 0.000010508 -0.000008012 47 1 -0.000004200 0.000001363 -0.000001307 48 1 -0.000003563 -0.000000561 -0.000001355 49 6 -0.000006667 -0.000000566 0.000000856 50 6 0.000004336 -0.000007922 0.000005098 51 1 0.000000902 0.000001121 0.000000428 52 1 0.000001923 -0.000001775 0.000000810 53 1 -0.000000896 -0.000001488 0.000000230 54 6 -0.000009967 0.000005346 0.000001925 55 1 -0.000001524 0.000001180 -0.000000309 56 6 -0.000001272 0.000001915 0.000009654 57 1 -0.000000283 0.000000989 0.000001347 58 1 0.000000719 -0.000000345 0.000001325 59 17 -0.000023274 -0.000051972 -0.000008043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600210 RMS 0.000247922 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 = 0.19558 NET REACTION COORDINATE UP TO THIS POINT = 0.78049 # 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 4.576484 -1.068999 0.963195 2 6 0 1.818432 0.647733 0.373586 3 6 0 2.458920 0.717946 -0.804288 4 6 0 2.577533 -0.510121 -1.671074 5 6 0 3.946383 -1.226409 -1.509663 6 6 0 4.071328 -1.740381 -0.102997 7 1 0 1.358879 -0.308625 0.628854 8 1 0 1.784150 -1.223819 -1.427583 9 1 0 2.455358 -0.245160 -2.727460 10 1 0 3.985684 -2.050236 -2.233403 11 1 0 4.753563 -0.534430 -1.769673 12 1 0 3.429780 -2.594769 0.129409 13 6 0 4.294158 -1.533645 2.361205 14 1 0 3.819431 -2.516562 2.390552 15 1 0 5.193257 -1.546015 2.985675 16 1 0 3.605560 -0.821704 2.830459 17 6 0 5.389652 0.186269 0.866018 18 1 0 4.886317 0.987686 1.415882 19 1 0 6.365666 0.053345 1.347948 20 1 0 5.543734 0.532846 -0.154728 21 6 0 3.098391 1.959512 -1.359465 22 1 0 2.475213 2.379202 -2.156996 23 1 0 3.241338 2.740301 -0.612284 24 1 0 4.074248 1.745779 -1.810091 25 6 0 1.594771 1.730727 1.382509 26 1 0 1.891368 1.361912 2.373542 27 1 0 2.221248 2.603034 1.178066 28 6 0 0.114122 2.165088 1.471249 29 1 0 -0.500733 1.283407 1.671287 30 1 0 0.007649 2.819680 2.344815 31 6 0 -1.197849 2.378926 -0.670443 32 1 0 -1.492387 3.027453 -1.496425 33 6 0 -0.374906 2.903414 0.250571 34 6 0 0.109010 4.323166 0.125893 35 1 0 1.203189 4.384846 0.111131 36 1 0 -0.261901 4.797252 -0.784911 37 1 0 -0.224673 4.924281 0.979608 38 6 0 -1.819571 1.015737 -0.702613 39 1 0 -1.411474 0.365635 0.076318 40 7 0 6.401969 -3.402244 -0.527231 41 1 0 5.985987 -4.188164 -1.026797 42 1 0 7.057812 -2.924392 -1.145085 43 1 0 6.903630 -3.752684 0.288763 44 1 0 5.617056 -2.711793 -0.215653 45 1 0 -1.574506 0.541538 -1.661346 46 6 0 -3.351735 1.083559 -0.547530 47 1 0 -3.585715 1.558496 0.409844 48 1 0 -3.753440 1.741618 -1.329698 49 6 0 -4.037245 -0.257029 -0.633060 50 6 0 -4.005604 -0.921997 -1.980206 51 1 0 -2.989907 -1.232137 -2.249552 52 1 0 -4.648175 -1.800010 -2.042388 53 1 0 -4.334269 -0.218102 -2.752074 54 6 0 -4.635838 -0.767563 0.455599 55 1 0 -4.631899 -0.176270 1.368966 56 6 0 -5.345281 -2.068865 0.557338 57 1 0 -5.044588 -2.616392 1.451376 58 1 0 -5.201985 -2.709800 -0.309883 59 17 0 -7.137860 -1.837892 0.727138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3061222 0.0829828 0.0733422 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.8175243882 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.36D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000218 -0.000089 0.000031 Rot= 1.000000 -0.000000 0.000002 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95633281 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 0.95664230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446653 -0.000630530 0.000308307 2 6 -0.000455425 0.000350840 -0.000531640 3 6 -0.000378163 0.000413868 -0.000486269 4 6 -0.000252668 0.000322086 -0.000340400 5 6 -0.000453025 0.000118276 0.000369778 6 6 -0.000512355 0.000088639 0.000439337 7 1 -0.000043050 0.000029415 -0.000056596 8 1 -0.000037825 0.000045346 -0.000055892 9 1 0.000029612 0.000014307 -0.000023394 10 1 -0.000029395 0.000001917 0.000038896 11 1 -0.000026034 -0.000000971 0.000043118 12 1 -0.000044395 0.000005151 0.000031102 13 6 0.001486507 -0.001141774 0.000456557 14 1 0.000064667 -0.000013196 0.000036821 15 1 0.000059896 -0.000215428 -0.000148621 16 1 0.000335171 -0.000171232 0.000075610 17 6 0.000418141 -0.000395891 0.000343121 18 1 0.000016418 -0.000134363 -0.000223489 19 1 -0.000176544 0.000063850 0.000089049 20 1 0.000145997 -0.000152412 0.000141195 21 6 -0.000172925 0.000379624 -0.000412231 22 1 0.000057845 -0.000017867 -0.000057056 23 1 -0.000083638 0.000032739 -0.000072147 24 1 -0.000020221 0.000044537 0.000061629 25 6 -0.000235462 0.000136193 -0.000280142 26 1 -0.000009747 -0.000008739 -0.000038631 27 1 -0.000016016 0.000010323 -0.000014427 28 6 -0.000175393 0.000220195 0.000002191 29 1 -0.000016756 0.000022272 0.000007827 30 1 -0.000000480 0.000019711 -0.000001128 31 6 -0.000120615 0.000115280 -0.000023002 32 1 -0.000007395 0.000004458 -0.000006336 33 6 -0.000212884 0.000193215 0.000008853 34 6 -0.000166245 0.000167643 -0.000047149 35 1 -0.000013743 0.000009308 -0.000007135 36 1 -0.000014109 0.000012952 -0.000004354 37 1 -0.000008604 0.000017523 -0.000004718 38 6 -0.000042037 0.000077637 0.000008652 39 1 -0.000001708 0.000010422 0.000002835 40 7 0.000597186 -0.000005875 0.000278303 41 1 0.000049685 -0.000006285 0.000014819 42 1 0.000026006 0.000014055 0.000020701 43 1 0.000057494 0.000001631 0.000019523 44 1 0.000027059 -0.000009638 0.000031902 45 1 -0.000000345 0.000005264 0.000002196 46 6 -0.000043478 0.000015196 -0.000008419 47 1 -0.000005551 0.000001713 -0.000001413 48 1 -0.000004815 -0.000000467 -0.000001491 49 6 -0.000010515 -0.000000533 0.000000844 50 6 0.000005668 -0.000009489 0.000005876 51 1 0.000001142 0.000001353 0.000000637 52 1 0.000002424 -0.000002168 0.000000940 53 1 -0.000001003 -0.000001881 0.000000166 54 6 -0.000012058 0.000003169 0.000001731 55 1 -0.000002045 0.000001076 -0.000000382 56 6 -0.000001315 -0.000001385 0.000009832 57 1 -0.000000290 0.000000750 0.000001387 58 1 0.000000711 -0.000000649 0.000001360 59 17 -0.000020011 -0.000051164 -0.000008631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486507 RMS 0.000222803 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 = 0.19561 NET REACTION COORDINATE UP TO THIS POINT = 0.97610 # 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 4.580595 -1.074379 0.965799 2 6 0 1.814598 0.650767 0.369121 3 6 0 2.455787 0.721438 -0.808247 4 6 0 2.575518 -0.507483 -1.673679 5 6 0 3.942751 -1.225515 -1.506515 6 6 0 4.066928 -1.739919 -0.099845 7 1 0 1.354425 -0.305582 0.623281 8 1 0 1.779974 -1.219604 -1.432654 9 1 0 2.458180 -0.243575 -2.730855 10 1 0 3.982900 -2.049975 -2.229584 11 1 0 4.751151 -0.534491 -1.765378 12 1 0 3.425605 -2.594444 0.132469 13 6 0 4.307165 -1.544279 2.364068 14 1 0 3.824344 -2.523277 2.392429 15 1 0 5.212310 -1.568255 2.979534 16 1 0 3.629752 -0.829237 2.844751 17 6 0 5.392864 0.181577 0.868535 18 1 0 4.879853 0.986213 1.404620 19 1 0 6.362871 0.055788 1.363790 20 1 0 5.558498 0.520449 -0.153028 21 6 0 3.096714 1.962487 -1.362857 22 1 0 2.478504 2.378309 -2.166287 23 1 0 3.232559 2.745958 -0.617167 24 1 0 4.076363 1.749291 -1.805549 25 6 0 1.592657 1.732084 1.380078 26 1 0 1.890370 1.361140 2.369973 27 1 0 2.219460 2.604367 1.176480 28 6 0 0.112508 2.167135 1.471195 29 1 0 -0.502594 1.285812 1.672052 30 1 0 0.007459 2.821960 2.344745 31 6 0 -1.199016 2.380029 -0.670684 32 1 0 -1.493336 3.028023 -1.497158 33 6 0 -0.376862 2.905215 0.250597 34 6 0 0.107374 4.324780 0.125439 35 1 0 1.201574 4.386036 0.110390 36 1 0 -0.263554 4.798734 -0.785427 37 1 0 -0.225845 4.926259 0.979075 38 6 0 -1.820008 1.016491 -0.702544 39 1 0 -1.411684 0.366824 0.076624 40 7 0 6.406021 -3.401923 -0.524939 41 1 0 5.991103 -4.188304 -1.024728 42 1 0 7.060569 -2.922435 -1.142943 43 1 0 6.908889 -3.751915 0.290535 44 1 0 5.620758 -2.713484 -0.212680 45 1 0 -1.574589 0.542143 -1.661114 46 6 0 -3.352186 1.083719 -0.547613 47 1 0 -3.586387 1.558704 0.409682 48 1 0 -3.754042 1.741577 -1.329875 49 6 0 -4.037360 -0.257031 -0.633053 50 6 0 -4.005548 -0.922091 -1.980149 51 1 0 -2.989766 -1.231974 -2.249469 52 1 0 -4.647892 -1.800276 -2.042278 53 1 0 -4.334388 -0.218326 -2.752061 54 6 0 -4.635959 -0.767541 0.455614 55 1 0 -4.632147 -0.176154 1.368920 56 6 0 -5.345294 -2.068888 0.557429 57 1 0 -5.044623 -2.616320 1.451532 58 1 0 -5.201910 -2.709884 -0.309733 59 17 0 -7.137921 -1.838049 0.727111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3057846 0.0829494 0.0733032 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1918.3054444163 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.37D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000209 -0.000087 0.000033 Rot= 1.000000 0.000000 0.000002 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95651989 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 0.95376981D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422273 -0.000604604 0.000254692 2 6 -0.000394819 0.000323891 -0.000447108 3 6 -0.000312177 0.000351289 -0.000402110 4 6 -0.000197302 0.000258671 -0.000253905 5 6 -0.000363248 0.000097175 0.000317387 6 6 -0.000405526 0.000049090 0.000374800 7 1 -0.000036191 0.000026144 -0.000045908 8 1 -0.000030822 0.000035008 -0.000041007 9 1 0.000022953 0.000010111 -0.000019476 10 1 -0.000022992 0.000001880 0.000032266 11 1 -0.000020787 -0.000000916 0.000037150 12 1 -0.000035476 0.000002013 0.000024419 13 6 0.001373250 -0.001092544 0.000381155 14 1 0.000063292 -0.000010437 0.000030977 15 1 0.000035309 -0.000200478 -0.000154831 16 1 0.000324279 -0.000179666 0.000055752 17 6 0.000399424 -0.000421325 0.000296085 18 1 0.000009313 -0.000104410 -0.000171365 19 1 -0.000123006 0.000041239 0.000082805 20 1 0.000126808 -0.000126437 0.000103883 21 6 -0.000162762 0.000334822 -0.000379651 22 1 0.000060441 -0.000028344 -0.000045001 23 1 -0.000082731 0.000022146 -0.000079208 24 1 -0.000028559 0.000045510 0.000064031 25 6 -0.000228689 0.000159293 -0.000253315 26 1 -0.000010321 -0.000002697 -0.000032514 27 1 -0.000016012 0.000012522 -0.000014087 28 6 -0.000178271 0.000228176 -0.000011361 29 1 -0.000016497 0.000022475 0.000006013 30 1 -0.000002332 0.000020139 -0.000002293 31 6 -0.000135068 0.000127234 -0.000028650 32 1 -0.000009676 0.000005678 -0.000006207 33 6 -0.000218169 0.000203529 -0.000003830 34 6 -0.000193274 0.000187027 -0.000051301 35 1 -0.000015806 0.000012656 -0.000006200 36 1 -0.000016119 0.000014144 -0.000004958 37 1 -0.000012795 0.000018524 -0.000005120 38 6 -0.000053380 0.000088344 0.000006380 39 1 -0.000002452 0.000011546 0.000002613 40 7 0.000470410 0.000076639 0.000295431 41 1 0.000042703 0.000000726 0.000018825 42 1 0.000020163 0.000017526 0.000021598 43 1 0.000043693 0.000010172 0.000020865 44 1 0.000019525 -0.000003318 0.000028083 45 1 -0.000001290 0.000006041 0.000002109 46 6 -0.000055092 0.000019799 -0.000009507 47 1 -0.000006714 0.000002038 -0.000001538 48 1 -0.000006075 -0.000000360 -0.000001613 49 6 -0.000014422 -0.000000147 0.000000813 50 6 0.000006898 -0.000010853 0.000006763 51 1 0.000001370 0.000001626 0.000000865 52 1 0.000002940 -0.000002539 0.000001079 53 1 -0.000001119 -0.000002269 0.000000109 54 6 -0.000013994 0.000001537 0.000001757 55 1 -0.000002504 0.000001003 -0.000000434 56 6 -0.000001295 -0.000004091 0.000010062 57 1 -0.000000292 0.000000542 0.000001414 58 1 0.000000712 -0.000000883 0.000001383 59 17 -0.000017703 -0.000051612 -0.000009066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373250 RMS 0.000202144 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 = 0.19563 NET REACTION COORDINATE UP TO THIS POINT = 1.17173 # 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 4.584897 -1.080033 0.968165 2 6 0 1.810957 0.653841 0.365035 3 6 0 2.452929 0.724695 -0.811816 4 6 0 2.573761 -0.505171 -1.675794 5 6 0 3.939536 -1.224686 -1.503544 6 6 0 4.063028 -1.739735 -0.096979 7 1 0 1.350316 -0.302502 0.618356 8 1 0 1.776358 -1.215891 -1.436792 9 1 0 2.460611 -0.242407 -2.733692 10 1 0 3.980503 -2.049630 -2.226104 11 1 0 4.749022 -0.534461 -1.761237 12 1 0 3.421922 -2.594433 0.135096 13 6 0 4.320353 -1.555509 2.366477 14 1 0 3.829557 -2.530560 2.393795 15 1 0 5.231341 -1.591082 2.972800 16 1 0 3.654222 -0.837682 2.858598 17 6 0 5.396409 0.176534 0.870998 18 1 0 4.874671 0.983940 1.394421 19 1 0 6.360776 0.057267 1.378295 20 1 0 5.572640 0.508528 -0.151105 21 6 0 3.094953 1.965242 -1.366234 22 1 0 2.481737 2.376585 -2.175793 23 1 0 3.223235 2.751739 -0.622409 24 1 0 4.078497 1.752849 -1.800702 25 6 0 1.590436 1.733786 1.377664 26 1 0 1.889218 1.361042 2.366551 27 1 0 2.217501 2.606046 1.174729 28 6 0 0.110735 2.169446 1.470998 29 1 0 -0.504579 1.288457 1.672674 30 1 0 0.007049 2.824500 2.344526 31 6 0 -1.200437 2.381353 -0.671000 32 1 0 -1.494655 3.028802 -1.497934 33 6 0 -0.379048 2.907282 0.250500 34 6 0 0.105319 4.326732 0.124907 35 1 0 1.199532 4.387731 0.109686 36 1 0 -0.265609 4.800497 -0.786058 37 1 0 -0.227615 4.928523 0.978428 38 6 0 -1.820599 1.017422 -0.702504 39 1 0 -1.411995 0.368246 0.076918 40 7 0 6.409609 -3.401007 -0.522339 41 1 0 5.995874 -4.187967 -1.022249 42 1 0 7.062986 -2.920043 -1.140468 43 1 0 6.913521 -3.750371 0.292783 44 1 0 5.623809 -2.714427 -0.209621 45 1 0 -1.574801 0.542908 -1.660894 46 6 0 -3.352794 1.083940 -0.547717 47 1 0 -3.587254 1.558971 0.409492 48 1 0 -3.754858 1.741550 -1.330083 49 6 0 -4.037527 -0.257028 -0.633046 50 6 0 -4.005477 -0.922205 -1.980076 51 1 0 -2.989583 -1.231761 -2.249350 52 1 0 -4.647522 -1.800614 -2.042140 53 1 0 -4.334535 -0.218613 -2.752054 54 6 0 -4.636112 -0.767530 0.455632 55 1 0 -4.632474 -0.176031 1.368865 56 6 0 -5.345309 -2.068937 0.557532 57 1 0 -5.044663 -2.616263 1.451708 58 1 0 -5.201827 -2.710000 -0.309565 59 17 0 -7.137982 -1.838226 0.727080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3054430 0.0829147 0.0732615 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1917.7901752191 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.38D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000198 -0.000084 0.000033 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95668995 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 0.94946575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400917 -0.000577950 0.000208603 2 6 -0.000339778 0.000297006 -0.000368843 3 6 -0.000261103 0.000295942 -0.000327374 4 6 -0.000158037 0.000206572 -0.000182191 5 6 -0.000291065 0.000085252 0.000273753 6 6 -0.000320676 0.000022009 0.000319684 7 1 -0.000030564 0.000023183 -0.000036071 8 1 -0.000026167 0.000026202 -0.000029052 9 1 0.000017099 0.000007409 -0.000017089 10 1 -0.000017402 0.000002537 0.000026719 11 1 -0.000016784 0.000000461 0.000032414 12 1 -0.000028773 0.000000028 0.000019125 13 6 0.001261270 -0.001041467 0.000309964 14 1 0.000060260 -0.000010722 0.000025176 15 1 0.000021869 -0.000186440 -0.000153414 16 1 0.000307127 -0.000180227 0.000042248 17 6 0.000385362 -0.000432254 0.000259746 18 1 0.000008694 -0.000084631 -0.000130612 19 1 -0.000085561 0.000023241 0.000072240 20 1 0.000109624 -0.000105332 0.000076857 21 6 -0.000152509 0.000289500 -0.000344736 22 1 0.000061668 -0.000035742 -0.000034767 23 1 -0.000079737 0.000012844 -0.000082883 24 1 -0.000033440 0.000044399 0.000063863 25 6 -0.000216366 0.000180858 -0.000229314 26 1 -0.000010051 0.000003065 -0.000026570 27 1 -0.000015673 0.000014803 -0.000014414 28 6 -0.000175695 0.000232661 -0.000025564 29 1 -0.000015683 0.000022210 0.000004130 30 1 -0.000003910 0.000020405 -0.000003299 31 6 -0.000148097 0.000137271 -0.000033756 32 1 -0.000011971 0.000006977 -0.000005957 33 6 -0.000219869 0.000209783 -0.000016363 34 6 -0.000217713 0.000202724 -0.000054805 35 1 -0.000017648 0.000015767 -0.000005325 36 1 -0.000018032 0.000015100 -0.000005437 37 1 -0.000016756 0.000019215 -0.000005376 38 6 -0.000064168 0.000097811 0.000001640 39 1 -0.000003091 0.000012391 0.000002003 40 7 0.000385001 0.000127843 0.000302513 41 1 0.000037050 0.000005254 0.000021026 42 1 0.000016236 0.000019136 0.000021863 43 1 0.000034673 0.000014987 0.000020441 44 1 0.000015496 0.000000820 0.000025912 45 1 -0.000002310 0.000006936 0.000001669 46 6 -0.000065885 0.000024133 -0.000011022 47 1 -0.000007678 0.000002312 -0.000001654 48 1 -0.000007320 -0.000000231 -0.000001693 49 6 -0.000018390 0.000000500 0.000000673 50 6 0.000007804 -0.000012113 0.000007633 51 1 0.000001556 0.000001901 0.000001103 52 1 0.000003424 -0.000002880 0.000001223 53 1 -0.000001242 -0.000002652 0.000000053 54 6 -0.000016028 0.000000481 0.000001832 55 1 -0.000002937 0.000000979 -0.000000488 56 6 -0.000001283 -0.000006253 0.000010422 57 1 -0.000000289 0.000000393 0.000001458 58 1 0.000000732 -0.000001069 0.000001425 59 17 -0.000016183 -0.000053339 -0.000009344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261270 RMS 0.000184763 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 = 0.19565 NET REACTION COORDINATE UP TO THIS POINT = 1.36738 # 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 4.589360 -1.085911 0.970295 2 6 0 1.807530 0.656932 0.361386 3 6 0 2.450302 0.727696 -0.814967 4 6 0 2.572188 -0.503175 -1.677431 5 6 0 3.936698 -1.223870 -1.500747 6 6 0 4.059598 -1.739783 -0.094399 7 1 0 1.346547 -0.299391 0.614161 8 1 0 1.773221 -1.212679 -1.440044 9 1 0 2.462603 -0.241600 -2.735982 10 1 0 3.978498 -2.049135 -2.222974 11 1 0 4.747104 -0.534247 -1.757228 12 1 0 3.418686 -2.594676 0.137300 13 6 0 4.333609 -1.567239 2.368437 14 1 0 3.834946 -2.538323 2.394641 15 1 0 5.250238 -1.614404 2.965536 16 1 0 3.678835 -0.846907 2.871978 17 6 0 5.400282 0.171175 0.873410 18 1 0 4.870948 0.980861 1.385546 19 1 0 6.359494 0.057671 1.391224 20 1 0 5.585948 0.497242 -0.148965 21 6 0 3.093143 1.967728 -1.369542 22 1 0 2.484914 2.374136 -2.185348 23 1 0 3.213600 2.757502 -0.627907 24 1 0 4.080601 1.756323 -1.795634 25 6 0 1.588163 1.735856 1.375280 26 1 0 1.887980 1.361709 2.363315 27 1 0 2.215406 2.608094 1.172759 28 6 0 0.108845 2.172005 1.470638 29 1 0 -0.506619 1.291306 1.673117 30 1 0 0.006418 2.827280 2.344136 31 6 0 -1.202121 2.382901 -0.671397 32 1 0 -1.496375 3.029816 -1.498733 33 6 0 -0.381442 2.909595 0.250262 34 6 0 0.102826 4.329017 0.124294 35 1 0 1.197042 4.389966 0.109026 36 1 0 -0.268094 4.802538 -0.786801 37 1 0 -0.230031 4.931048 0.977673 38 6 0 -1.821358 1.018535 -0.702521 39 1 0 -1.412408 0.369887 0.077151 40 7 0 6.412904 -3.399648 -0.519491 41 1 0 6.000397 -4.187248 -1.019445 42 1 0 7.065192 -2.917336 -1.137746 43 1 0 6.917763 -3.748282 0.295373 44 1 0 5.626445 -2.714793 -0.206455 45 1 0 -1.575169 0.543862 -1.660731 46 6 0 -3.353571 1.084228 -0.547847 47 1 0 -3.588315 1.559298 0.409273 48 1 0 -3.755911 1.741544 -1.330321 49 6 0 -4.037753 -0.257016 -0.633040 50 6 0 -4.005393 -0.922341 -1.979988 51 1 0 -2.989357 -1.231495 -2.249190 52 1 0 -4.647064 -1.801031 -2.041971 53 1 0 -4.334715 -0.218973 -2.752056 54 6 0 -4.636302 -0.767526 0.455652 55 1 0 -4.632887 -0.175894 1.368800 56 6 0 -5.345326 -2.069012 0.557649 57 1 0 -5.044705 -2.616215 1.451907 58 1 0 -5.201733 -2.710149 -0.309375 59 17 0 -7.138045 -1.838428 0.727045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3050964 0.0828786 0.0732168 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1917.2694749757 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.39D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000189 -0.000082 0.000033 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95684550 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 0.94427326D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379647 -0.000548704 0.000170164 2 6 -0.000292256 0.000272755 -0.000299556 3 6 -0.000221229 0.000248867 -0.000262780 4 6 -0.000131514 0.000163837 -0.000123075 5 6 -0.000234311 0.000078274 0.000237176 6 6 -0.000252674 0.000002615 0.000272896 7 1 -0.000025821 0.000020820 -0.000027239 8 1 -0.000022419 0.000019050 -0.000019158 9 1 0.000011714 0.000005209 -0.000014642 10 1 -0.000012710 0.000003387 0.000021961 11 1 -0.000013760 0.000002174 0.000028269 12 1 -0.000023210 -0.000001603 0.000014563 13 6 0.001158916 -0.000987267 0.000256598 14 1 0.000058107 -0.000007246 0.000021094 15 1 0.000003269 -0.000172408 -0.000154601 16 1 0.000294332 -0.000184745 0.000026682 17 6 0.000365131 -0.000457120 0.000219947 18 1 -0.000006198 -0.000048035 -0.000082153 19 1 -0.000032285 0.000004159 0.000076762 20 1 0.000095886 -0.000084730 0.000038120 21 6 -0.000141678 0.000247477 -0.000310644 22 1 0.000062043 -0.000040915 -0.000025010 23 1 -0.000075190 0.000004840 -0.000084003 24 1 -0.000036960 0.000042356 0.000062070 25 6 -0.000201647 0.000199860 -0.000207970 26 1 -0.000009298 0.000008204 -0.000021107 27 1 -0.000015104 0.000016816 -0.000014899 28 6 -0.000170053 0.000234949 -0.000038607 29 1 -0.000014543 0.000021644 0.000002362 30 1 -0.000005246 0.000020534 -0.000004140 31 6 -0.000158904 0.000145210 -0.000038260 32 1 -0.000014023 0.000008199 -0.000005645 33 6 -0.000218977 0.000212938 -0.000027823 34 6 -0.000238573 0.000214846 -0.000057601 35 1 -0.000019235 0.000018480 -0.000004554 36 1 -0.000019711 0.000015798 -0.000005763 37 1 -0.000020229 0.000019534 -0.000005535 38 6 -0.000073901 0.000105766 -0.000004729 39 1 -0.000003617 0.000012930 0.000001133 40 7 0.000330911 0.000154903 0.000300332 41 1 0.000032882 0.000007546 0.000021706 42 1 0.000013819 0.000019414 0.000021577 43 1 0.000028839 0.000017470 0.000019961 44 1 0.000013140 0.000003614 0.000024102 45 1 -0.000003338 0.000007834 0.000000957 46 6 -0.000075454 0.000028061 -0.000012800 47 1 -0.000008419 0.000002525 -0.000001740 48 1 -0.000008467 -0.000000079 -0.000001730 49 6 -0.000022290 0.000001368 0.000000383 50 6 0.000008270 -0.000013298 0.000008422 51 1 0.000001679 0.000002141 0.000001331 52 1 0.000003837 -0.000003162 0.000001371 53 1 -0.000001364 -0.000003018 -0.000000005 54 6 -0.000018225 0.000000023 0.000001878 55 1 -0.000003344 0.000001000 -0.000000555 56 6 -0.000001302 -0.000007838 0.000010959 57 1 -0.000000279 0.000000315 0.000001522 58 1 0.000000771 -0.000001217 0.000001493 59 17 -0.000015432 -0.000056357 -0.000009465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158916 RMS 0.000170331 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 = 0.19566 NET REACTION COORDINATE UP TO THIS POINT = 1.56304 # 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 4.593976 -1.091975 0.972190 2 6 0 1.804323 0.660030 0.358204 3 6 0 2.447875 0.730438 -0.817689 4 6 0 2.570734 -0.501482 -1.678593 5 6 0 3.934190 -1.223042 -1.498123 6 6 0 4.056625 -1.740034 -0.092105 7 1 0 1.343101 -0.296244 0.610732 8 1 0 1.770500 -1.209960 -1.442405 9 1 0 2.464086 -0.241136 -2.737731 10 1 0 3.976857 -2.048462 -2.220198 11 1 0 4.745327 -0.533801 -1.753366 12 1 0 3.415883 -2.595142 0.139092 13 6 0 4.346820 -1.579354 2.369957 14 1 0 3.840571 -2.546521 2.395017 15 1 0 5.268752 -1.637851 2.957890 16 1 0 3.703254 -0.856914 2.884681 17 6 0 5.404480 0.165529 0.875782 18 1 0 4.868324 0.977210 1.377706 19 1 0 6.358946 0.057140 1.403110 20 1 0 5.598774 0.486373 -0.146733 21 6 0 3.091315 1.969926 -1.372734 22 1 0 2.487991 2.371123 -2.194738 23 1 0 3.203924 2.763111 -0.633550 24 1 0 4.082592 1.759618 -1.790492 25 6 0 1.585876 1.738302 1.372942 26 1 0 1.886703 1.363178 2.360290 27 1 0 2.213201 2.610520 1.170555 28 6 0 0.106870 2.174799 1.470110 29 1 0 -0.508666 1.294327 1.673366 30 1 0 0.005566 2.830281 2.343573 31 6 0 -1.204062 2.384665 -0.671875 32 1 0 -1.498502 3.031076 -1.499535 33 6 0 -0.384021 2.912133 0.249878 34 6 0 0.099898 4.331623 0.123606 35 1 0 1.194107 4.392745 0.108415 36 1 0 -0.271016 4.804846 -0.787647 37 1 0 -0.233098 4.933808 0.976820 38 6 0 -1.822289 1.019829 -0.702620 39 1 0 -1.412921 0.371725 0.077279 40 7 0 6.416058 -3.397991 -0.516472 41 1 0 6.004805 -4.186278 -1.016403 42 1 0 7.067334 -2.914451 -1.134852 43 1 0 6.921770 -3.745813 0.298219 44 1 0 5.628846 -2.714741 -0.203252 45 1 0 -1.575712 0.545025 -1.660664 46 6 0 -3.354519 1.084585 -0.548006 47 1 0 -3.589559 1.559682 0.409027 48 1 0 -3.757213 1.741567 -1.330582 49 6 0 -4.038043 -0.256990 -0.633037 50 6 0 -4.005298 -0.922499 -1.979882 51 1 0 -2.989092 -1.231175 -2.248987 52 1 0 -4.646521 -1.801525 -2.041769 53 1 0 -4.334931 -0.219405 -2.752069 54 6 0 -4.636535 -0.767523 0.455675 55 1 0 -4.633391 -0.175737 1.368723 56 6 0 -5.345344 -2.069108 0.557783 57 1 0 -5.044748 -2.616171 1.452135 58 1 0 -5.201623 -2.710329 -0.309158 59 17 0 -7.138111 -1.838661 0.727008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3047438 0.0828408 0.0731689 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.7408738758 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000180 -0.000079 0.000033 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95698868 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 0.93879914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360850 -0.000520951 0.000138106 2 6 -0.000252313 0.000251761 -0.000239383 3 6 -0.000189821 0.000209378 -0.000207021 4 6 -0.000113807 0.000128913 -0.000072515 5 6 -0.000189364 0.000073024 0.000206587 6 6 -0.000196672 -0.000012565 0.000231157 7 1 -0.000022142 0.000019081 -0.000019918 8 1 -0.000020558 0.000012959 -0.000010813 9 1 0.000006873 0.000003808 -0.000013869 10 1 -0.000009201 0.000004321 0.000018003 11 1 -0.000011282 0.000004139 0.000024795 12 1 -0.000018573 -0.000002662 0.000010956 13 6 0.001060135 -0.000937333 0.000194695 14 1 0.000051837 -0.000013138 0.000015416 15 1 0.000007628 -0.000160789 -0.000142848 16 1 0.000267998 -0.000170881 0.000024655 17 6 0.000362246 -0.000442382 0.000199139 18 1 0.000006517 -0.000048067 -0.000062749 19 1 -0.000025408 -0.000004757 0.000057182 20 1 0.000081336 -0.000073902 0.000037937 21 6 -0.000132344 0.000206831 -0.000275397 22 1 0.000058433 -0.000042258 -0.000020483 23 1 -0.000069526 0.000001007 -0.000079949 24 1 -0.000034283 0.000038281 0.000057139 25 6 -0.000186643 0.000215997 -0.000188874 26 1 -0.000008490 0.000012734 -0.000016561 27 1 -0.000014591 0.000018559 -0.000015395 28 6 -0.000163295 0.000235657 -0.000049546 29 1 -0.000013381 0.000021002 0.000000850 30 1 -0.000006380 0.000020674 -0.000004743 31 6 -0.000167187 0.000150940 -0.000042183 32 1 -0.000015698 0.000009245 -0.000005312 33 6 -0.000216442 0.000213761 -0.000037640 34 6 -0.000255131 0.000223562 -0.000059621 35 1 -0.000020578 0.000020697 -0.000003934 36 1 -0.000021119 0.000016308 -0.000005982 37 1 -0.000023065 0.000019619 -0.000005654 38 6 -0.000082135 0.000112108 -0.000011859 39 1 -0.000004022 0.000013240 0.000000144 40 7 0.000298545 0.000164487 0.000290553 41 1 0.000030350 0.000008395 0.000021537 42 1 0.000013147 0.000018757 0.000020603 43 1 0.000025713 0.000018022 0.000019867 44 1 0.000011757 0.000004977 0.000022356 45 1 -0.000004298 0.000008682 0.000000120 46 6 -0.000083448 0.000031481 -0.000014689 47 1 -0.000008959 0.000002686 -0.000001816 48 1 -0.000009468 0.000000069 -0.000001719 49 6 -0.000025950 0.000002412 -0.000000028 50 6 0.000008262 -0.000014332 0.000009093 51 1 0.000001717 0.000002324 0.000001547 52 1 0.000004147 -0.000003373 0.000001514 53 1 -0.000001471 -0.000003359 -0.000000058 54 6 -0.000020494 0.000000218 0.000001815 55 1 -0.000003726 0.000001073 -0.000000623 56 6 -0.000001384 -0.000008846 0.000011640 57 1 -0.000000261 0.000000315 0.000001617 58 1 0.000000831 -0.000001326 0.000001591 59 17 -0.000015409 -0.000060584 -0.000009434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060135 RMS 0.000157566 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 = 0.19567 NET REACTION COORDINATE UP TO THIS POINT = 1.75871 # 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 4.598673 -1.098162 0.973871 2 6 0 1.801321 0.663142 0.355487 3 6 0 2.445619 0.732935 -0.819988 4 6 0 2.569347 -0.500069 -1.679293 5 6 0 3.931967 -1.222189 -1.495660 6 6 0 4.054080 -1.740466 -0.090083 7 1 0 1.339923 -0.293041 0.608050 8 1 0 1.768114 -1.207694 -1.443913 9 1 0 2.465047 -0.240977 -2.738964 10 1 0 3.975534 -2.047599 -2.217761 11 1 0 4.743649 -0.533112 -1.749646 12 1 0 3.413490 -2.595806 0.140501 13 6 0 4.359930 -1.591771 2.371078 14 1 0 3.846060 -2.554970 2.394899 15 1 0 5.287034 -1.661721 2.949799 16 1 0 3.727710 -0.867347 2.897001 17 6 0 5.408985 0.159637 0.878127 18 1 0 4.867520 0.972743 1.371714 19 1 0 6.359404 0.055330 1.412959 20 1 0 5.610332 0.476457 -0.144236 21 6 0 3.089498 1.971835 -1.375780 22 1 0 2.490988 2.367640 -2.203903 23 1 0 3.194333 2.768516 -0.639253 24 1 0 4.084483 1.762682 -1.785318 25 6 0 1.583592 1.741127 1.370657 26 1 0 1.885408 1.365449 2.357483 27 1 0 2.210900 2.613326 1.168114 28 6 0 0.104823 2.177818 1.469420 29 1 0 -0.510699 1.297508 1.673427 30 1 0 0.004495 2.833500 2.342836 31 6 0 -1.206247 2.386632 -0.672438 32 1 0 -1.501017 3.032575 -1.500343 33 6 0 -0.386771 2.914875 0.249345 34 6 0 0.096551 4.334530 0.122840 35 1 0 1.190742 4.396046 0.107838 36 1 0 -0.274367 4.807403 -0.788593 37 1 0 -0.236792 4.936780 0.975871 38 6 0 -1.823388 1.021296 -0.702819 39 1 0 -1.413529 0.373740 0.077271 40 7 0 6.419208 -3.396168 -0.513344 41 1 0 6.009251 -4.185190 -1.013202 42 1 0 7.069537 -2.911492 -1.131845 43 1 0 6.925696 -3.743102 0.301249 44 1 0 5.631151 -2.714439 -0.200071 45 1 0 -1.576437 0.546401 -1.660721 46 6 0 -3.355634 1.085011 -0.548204 47 1 0 -3.590971 1.560121 0.408749 48 1 0 -3.758763 1.741622 -1.330871 49 6 0 -4.038402 -0.256949 -0.633039 50 6 0 -4.005200 -0.922683 -1.979760 51 1 0 -2.988794 -1.230812 -2.248738 52 1 0 -4.645902 -1.802097 -2.041531 53 1 0 -4.335182 -0.219916 -2.752096 54 6 0 -4.636816 -0.767514 0.455697 55 1 0 -4.633992 -0.175550 1.368631 56 6 0 -5.345366 -2.069220 0.557937 57 1 0 -5.044791 -2.616117 1.452397 58 1 0 -5.201495 -2.710540 -0.308906 59 17 0 -7.138184 -1.838934 0.726968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3043836 0.0828013 0.0731177 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1916.2013487730 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.40D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000176 -0.000078 0.000033 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95712120 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 0.93263392D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342194 -0.000489306 0.000112428 2 6 -0.000218886 0.000234703 -0.000188445 3 6 -0.000164090 0.000177338 -0.000160279 4 6 -0.000102465 0.000100334 -0.000031997 5 6 -0.000155130 0.000069794 0.000180557 6 6 -0.000151750 -0.000022850 0.000198683 7 1 -0.000018687 0.000017861 -0.000013561 8 1 -0.000017801 0.000008610 -0.000004020 9 1 0.000002550 0.000001962 -0.000010921 10 1 -0.000006297 0.000005042 0.000014728 11 1 -0.000009860 0.000004972 0.000021595 12 1 -0.000014664 -0.000004113 0.000007531 13 6 0.000979862 -0.000879339 0.000185051 14 1 0.000056815 0.000004963 0.000016617 15 1 -0.000035498 -0.000145969 -0.000157153 16 1 0.000272436 -0.000195145 -0.000003791 17 6 0.000323058 -0.000509698 0.000149783 18 1 -0.000047579 0.000032706 0.000008382 19 1 0.000073190 -0.000029011 0.000101020 20 1 0.000076092 -0.000049837 -0.000042577 21 6 -0.000120685 0.000174208 -0.000245681 22 1 0.000057045 -0.000043940 -0.000012120 23 1 -0.000063286 -0.000004148 -0.000077739 24 1 -0.000036003 0.000035543 0.000053532 25 6 -0.000172995 0.000229064 -0.000171575 26 1 -0.000007837 0.000016771 -0.000013055 27 1 -0.000014074 0.000019690 -0.000015671 28 6 -0.000156755 0.000235431 -0.000057993 29 1 -0.000012216 0.000020303 -0.000000423 30 1 -0.000007361 0.000020620 -0.000005259 31 6 -0.000172901 0.000154890 -0.000045508 32 1 -0.000016911 0.000010025 -0.000004980 33 6 -0.000213233 0.000213160 -0.000045615 34 6 -0.000267436 0.000229311 -0.000061073 35 1 -0.000021698 0.000022340 -0.000003458 36 1 -0.000022152 0.000016582 -0.000006088 37 1 -0.000025180 0.000019374 -0.000005800 38 6 -0.000088705 0.000116793 -0.000018905 39 1 -0.000004328 0.000013341 -0.000000842 40 7 0.000281776 0.000161397 0.000276019 41 1 0.000028876 0.000008363 0.000020781 42 1 0.000012658 0.000017581 0.000019674 43 1 0.000023123 0.000018132 0.000019140 44 1 0.000011831 0.000005607 0.000019975 45 1 -0.000005133 0.000009373 -0.000000756 46 6 -0.000089735 0.000034352 -0.000016614 47 1 -0.000009298 0.000002811 -0.000001866 48 1 -0.000010254 0.000000217 -0.000001701 49 6 -0.000029213 0.000003613 -0.000000543 50 6 0.000007826 -0.000015188 0.000009635 51 1 0.000001690 0.000002438 0.000001734 52 1 0.000004342 -0.000003493 0.000001649 53 1 -0.000001553 -0.000003642 -0.000000112 54 6 -0.000022808 0.000000969 0.000001721 55 1 -0.000004063 0.000001180 -0.000000714 56 6 -0.000001475 -0.000009225 0.000012450 57 1 -0.000000237 0.000000387 0.000001717 58 1 0.000000905 -0.000001394 0.000001712 59 17 -0.000016032 -0.000065851 -0.000009283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979862 RMS 0.000148736 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 = 0.19568 NET REACTION COORDINATE UP TO THIS POINT = 1.95439 # 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 4.603570 -1.104505 0.975324 2 6 0 1.798513 0.666271 0.353229 3 6 0 2.443523 0.735200 -0.821863 4 6 0 2.567988 -0.498926 -1.679535 5 6 0 3.929977 -1.221318 -1.493366 6 6 0 4.051976 -1.741068 -0.088327 7 1 0 1.337004 -0.289782 0.606104 8 1 0 1.766030 -1.205860 -1.444535 9 1 0 2.465422 -0.241134 -2.739676 10 1 0 3.974457 -2.046574 -2.215650 11 1 0 4.742003 -0.532191 -1.746126 12 1 0 3.411525 -2.596661 0.141555 13 6 0 4.372808 -1.604362 2.371787 14 1 0 3.852337 -2.563925 2.394500 15 1 0 5.304300 -1.684559 2.941772 16 1 0 3.750979 -0.878857 2.907963 17 6 0 5.413784 0.153516 0.880443 18 1 0 4.866301 0.968457 1.365254 19 1 0 6.360051 0.053312 1.423867 20 1 0 5.622916 0.465953 -0.142067 21 6 0 3.087723 1.973465 -1.378647 22 1 0 2.493817 2.363879 -2.212589 23 1 0 3.185110 2.773607 -0.644926 24 1 0 4.086164 1.765468 -1.780297 25 6 0 1.581322 1.744314 1.368438 26 1 0 1.884113 1.368506 2.354908 27 1 0 2.208505 2.616504 1.165451 28 6 0 0.102715 2.181041 1.468588 29 1 0 -0.512700 1.300820 1.673309 30 1 0 0.003207 2.836911 2.341949 31 6 0 -1.208653 2.388790 -0.673073 32 1 0 -1.503887 3.034308 -1.501142 33 6 0 -0.389672 2.917803 0.248685 34 6 0 0.092818 4.337711 0.122018 35 1 0 1.186980 4.399835 0.107307 36 1 0 -0.278120 4.810194 -0.789609 37 1 0 -0.241068 4.939937 0.974855 38 6 0 -1.824647 1.022928 -0.703119 39 1 0 -1.414224 0.375908 0.077113 40 7 0 6.422451 -3.394292 -0.510207 41 1 0 6.013826 -4.184093 -1.009944 42 1 0 7.071927 -2.908584 -1.128801 43 1 0 6.929591 -3.740251 0.304394 44 1 0 5.633499 -2.713980 -0.197030 45 1 0 -1.577346 0.547996 -1.660912 46 6 0 -3.356907 1.085508 -0.548431 47 1 0 -3.592533 1.560614 0.408453 48 1 0 -3.760549 1.741721 -1.331172 49 6 0 -4.038829 -0.256884 -0.633043 50 6 0 -4.005104 -0.922880 -1.979619 51 1 0 -2.988474 -1.230402 -2.248442 52 1 0 -4.645223 -1.802729 -2.041256 53 1 0 -4.335472 -0.220488 -2.752133 54 6 0 -4.637148 -0.767489 0.455724 55 1 0 -4.634688 -0.175325 1.368528 56 6 0 -5.345390 -2.069341 0.558115 57 1 0 -5.044829 -2.616046 1.452696 58 1 0 -5.201344 -2.710771 -0.308618 59 17 0 -7.138266 -1.839252 0.726930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3040154 0.0827599 0.0730633 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.6496191647 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.41D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000164 -0.000074 0.000032 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95724429 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92775806D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327649 -0.000474918 0.000087139 2 6 -0.000191168 0.000218878 -0.000143355 3 6 -0.000143974 0.000150445 -0.000119064 4 6 -0.000094266 0.000077626 0.000006299 5 6 -0.000125748 0.000063485 0.000160357 6 6 -0.000111237 -0.000035776 0.000162245 7 1 -0.000016569 0.000017273 -0.000009030 8 1 -0.000018482 0.000004342 0.000001937 9 1 -0.000000977 0.000002002 -0.000013240 10 1 -0.000004902 0.000005938 0.000011757 11 1 -0.000007284 0.000007577 0.000019216 12 1 -0.000010753 -0.000003743 0.000005685 13 6 0.000881292 -0.000855404 0.000042206 14 1 0.000023592 -0.000053725 -0.000001787 15 1 0.000081016 -0.000144966 -0.000084745 16 1 0.000175276 -0.000086622 0.000060230 17 6 0.000395862 -0.000318235 0.000201373 18 1 0.000100551 -0.000138717 -0.000092176 19 1 -0.000120196 0.000001190 -0.000044001 20 1 0.000045852 -0.000072891 0.000131453 21 6 -0.000115412 0.000135452 -0.000209092 22 1 0.000044817 -0.000038537 -0.000020294 23 1 -0.000056778 0.000001401 -0.000063254 24 1 -0.000019821 0.000027628 0.000043160 25 6 -0.000161026 0.000240146 -0.000156102 26 1 -0.000006959 0.000019573 -0.000010198 27 1 -0.000013902 0.000020768 -0.000015808 28 6 -0.000151155 0.000234501 -0.000064358 29 1 -0.000011280 0.000019575 -0.000001327 30 1 -0.000008122 0.000020617 -0.000005422 31 6 -0.000176474 0.000157038 -0.000048403 32 1 -0.000017675 0.000010553 -0.000004731 33 6 -0.000209429 0.000211412 -0.000051867 34 6 -0.000275843 0.000232481 -0.000062038 35 1 -0.000022463 0.000023376 -0.000003139 36 1 -0.000022811 0.000016665 -0.000006130 37 1 -0.000026498 0.000019013 -0.000005921 38 6 -0.000093669 0.000119948 -0.000025426 39 1 -0.000004481 0.000013249 -0.000001710 40 7 0.000275663 0.000151031 0.000257052 41 1 0.000028300 0.000007833 0.000019754 42 1 0.000014493 0.000015664 0.000017468 43 1 0.000023239 0.000016142 0.000019067 44 1 0.000010041 0.000004959 0.000018697 45 1 -0.000005777 0.000009878 -0.000001568 46 6 -0.000094418 0.000036719 -0.000018479 47 1 -0.000009440 0.000002911 -0.000001914 48 1 -0.000010794 0.000000347 -0.000001682 49 6 -0.000032029 0.000004877 -0.000001097 50 6 0.000007079 -0.000015805 0.000010068 51 1 0.000001611 0.000002471 0.000001885 52 1 0.000004409 -0.000003531 0.000001762 53 1 -0.000001609 -0.000003846 -0.000000165 54 6 -0.000025058 0.000002244 0.000001558 55 1 -0.000004343 0.000001334 -0.000000799 56 6 -0.000001626 -0.000009080 0.000013327 57 1 -0.000000202 0.000000531 0.000001829 58 1 0.000000997 -0.000001412 0.000001848 59 17 -0.000017093 -0.000071885 -0.000009047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881292 RMS 0.000137645 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 = 0.19564 NET REACTION COORDINATE UP TO THIS POINT = 2.15003 # 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 4.608131 -1.110682 0.976640 2 6 0 1.795907 0.669407 0.351424 3 6 0 2.441577 0.737257 -0.823340 4 6 0 2.566662 -0.497992 -1.679366 5 6 0 3.928246 -1.220430 -1.491199 6 6 0 4.050208 -1.741823 -0.086804 7 1 0 1.334276 -0.286455 0.604814 8 1 0 1.764169 -1.204375 -1.444456 9 1 0 2.465381 -0.241472 -2.739954 10 1 0 3.973631 -2.045362 -2.213846 11 1 0 4.740492 -0.531093 -1.742703 12 1 0 3.409882 -2.597676 0.142285 13 6 0 4.385483 -1.617032 2.372258 14 1 0 3.855913 -2.572043 2.393307 15 1 0 5.322671 -1.710537 2.932484 16 1 0 3.776513 -0.888617 2.920615 17 6 0 5.418753 0.147314 0.882721 18 1 0 4.871578 0.961498 1.365919 19 1 0 6.363534 0.047795 1.425973 20 1 0 5.628875 0.459968 -0.138518 21 6 0 3.086012 1.974833 -1.381334 22 1 0 2.496660 2.359724 -2.221139 23 1 0 3.175996 2.778517 -0.650522 24 1 0 4.087892 1.768001 -1.775210 25 6 0 1.579069 1.747830 1.366304 26 1 0 1.882812 1.372257 2.352558 27 1 0 2.206035 2.620010 1.162623 28 6 0 0.100553 2.184438 1.467617 29 1 0 -0.514687 1.304254 1.673037 30 1 0 0.001710 2.840517 2.340893 31 6 0 -1.211232 2.391077 -0.673814 32 1 0 -1.507034 3.036201 -1.501986 33 6 0 -0.392689 2.920861 0.247872 34 6 0 0.088770 4.341099 0.121084 35 1 0 1.182892 4.404014 0.106734 36 1 0 -0.282216 4.813147 -0.790750 37 1 0 -0.245815 4.943236 0.973713 38 6 0 -1.826035 1.024672 -0.703544 39 1 0 -1.414992 0.378184 0.076798 40 7 0 6.425844 -3.392455 -0.507054 41 1 0 6.018645 -4.183090 -1.006653 42 1 0 7.074484 -2.905726 -1.125738 43 1 0 6.933623 -3.737393 0.307590 44 1 0 5.635852 -2.713597 -0.194087 45 1 0 -1.578405 0.549741 -1.661252 46 6 0 -3.358308 1.086051 -0.548726 47 1 0 -3.594218 1.561152 0.408091 48 1 0 -3.762528 1.741831 -1.331536 49 6 0 -4.039317 -0.256811 -0.633071 50 6 0 -4.005009 -0.923124 -1.979473 51 1 0 -2.988133 -1.229995 -2.248107 52 1 0 -4.644495 -1.803447 -2.040949 53 1 0 -4.335786 -0.221162 -2.752203 54 6 0 -4.637535 -0.767444 0.455735 55 1 0 -4.635482 -0.175046 1.368388 56 6 0 -5.345420 -2.069466 0.558314 57 1 0 -5.044869 -2.615935 1.453042 58 1 0 -5.201164 -2.711033 -0.308283 59 17 0 -7.138362 -1.839624 0.726878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3036402 0.0827169 0.0730062 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1915.0884152523 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.42D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000177 -0.000079 0.000032 Rot= 1.000000 -0.000004 -0.000002 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95735585 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92135737D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315817 -0.000406686 0.000086158 2 6 -0.000165700 0.000211812 -0.000111207 3 6 -0.000123897 0.000131938 -0.000088224 4 6 -0.000089760 0.000057884 0.000025020 5 6 -0.000111442 0.000067125 0.000138695 6 6 -0.000090840 -0.000033821 0.000156251 7 1 -0.000011972 0.000015602 -0.000003175 8 1 -0.000009696 0.000004010 0.000005210 9 1 -0.000004112 -0.000002844 0.000000671 10 1 -0.000001563 0.000005332 0.000010065 11 1 -0.000010502 0.000002100 0.000015453 12 1 -0.000009714 -0.000008483 0.000001086 13 6 0.000889778 -0.000730835 0.000409831 14 1 0.000134254 0.000166108 0.000054663 15 1 -0.000372787 -0.000088230 -0.000312731 16 1 0.000428048 -0.000445932 -0.000208485 17 6 0.000095473 -0.000985187 -0.000065027 18 1 -0.000431573 0.000524238 0.000358928 19 1 0.000641296 -0.000140159 0.000448412 20 1 0.000109622 0.000056028 -0.000541429 21 6 -0.000092903 0.000135450 -0.000205598 22 1 0.000063257 -0.000049821 0.000019265 23 1 -0.000049659 -0.000022210 -0.000082745 24 1 -0.000054670 0.000034905 0.000052657 25 6 -0.000150946 0.000247456 -0.000142231 26 1 -0.000006413 0.000022576 -0.000008057 27 1 -0.000012736 0.000019721 -0.000015199 28 6 -0.000146222 0.000233322 -0.000068376 29 1 -0.000009807 0.000018437 -0.000002245 30 1 -0.000008712 0.000019484 -0.000005928 31 6 -0.000178309 0.000158494 -0.000050731 32 1 -0.000017534 0.000010429 -0.000004099 33 6 -0.000206415 0.000209577 -0.000057205 34 6 -0.000282355 0.000234650 -0.000063163 35 1 -0.000022587 0.000023507 -0.000002820 36 1 -0.000022574 0.000016012 -0.000005925 37 1 -0.000026853 0.000017702 -0.000006017 38 6 -0.000097224 0.000122214 -0.000030959 39 1 -0.000004594 0.000012794 -0.000002514 40 7 0.000272719 0.000136491 0.000241655 41 1 0.000027483 0.000006768 0.000017782 42 1 0.000010420 0.000014536 0.000018074 43 1 0.000017708 0.000017774 0.000015353 44 1 0.000017218 0.000004967 0.000012639 45 1 -0.000006148 0.000009947 -0.000002164 46 6 -0.000097803 0.000038682 -0.000020413 47 1 -0.000009260 0.000002896 -0.000001946 48 1 -0.000010824 0.000000383 -0.000001602 49 6 -0.000034388 0.000006296 -0.000001678 50 6 0.000006250 -0.000016365 0.000010462 51 1 0.000001424 0.000002472 0.000001950 52 1 0.000004366 -0.000003423 0.000001849 53 1 -0.000001607 -0.000003978 -0.000000166 54 6 -0.000027253 0.000003913 0.000001388 55 1 -0.000004485 0.000001434 -0.000000901 56 6 -0.000001608 -0.000008438 0.000014401 57 1 -0.000000175 0.000000697 0.000001890 58 1 0.000001066 -0.000001373 0.000001961 59 17 -0.000018579 -0.000078378 -0.000008812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985187 RMS 0.000183812 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 = 0.19563 NET REACTION COORDINATE UP TO THIS POINT = 2.34567 # 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 4.613286 -1.116879 0.977505 2 6 0 1.793654 0.672316 0.350141 3 6 0 2.439942 0.738986 -0.824313 4 6 0 2.565391 -0.497370 -1.678807 5 6 0 3.926663 -1.219609 -1.489385 6 6 0 4.049019 -1.742601 -0.085613 7 1 0 1.331872 -0.283294 0.604211 8 1 0 1.762645 -1.203296 -1.443461 9 1 0 2.464604 -0.242153 -2.739692 10 1 0 3.972903 -2.044213 -2.212391 11 1 0 4.738804 -0.529808 -1.739848 12 1 0 3.408768 -2.598699 0.142751 13 6 0 4.396979 -1.628942 2.372065 14 1 0 3.866656 -2.582330 2.392997 15 1 0 5.335087 -1.726468 2.925760 16 1 0 3.793273 -0.904132 2.926152 17 6 0 5.423713 0.141248 0.884836 18 1 0 4.861737 0.961489 1.350465 19 1 0 6.361270 0.049080 1.449590 20 1 0 5.651405 0.443301 -0.139163 21 6 0 3.084450 1.975874 -1.383670 22 1 0 2.499725 2.354729 -2.229398 23 1 0 3.166609 2.783410 -0.656248 24 1 0 4.089744 1.770468 -1.769420 25 6 0 1.577027 1.751367 1.364401 26 1 0 1.881775 1.376601 2.350620 27 1 0 2.203497 2.623666 1.159633 28 6 0 0.098540 2.187713 1.466681 29 1 0 -0.516550 1.307582 1.672757 30 1 0 0.000180 2.844092 2.339787 31 6 0 -1.213776 2.393346 -0.674472 32 1 0 -1.510351 3.038218 -1.502577 33 6 0 -0.395531 2.923795 0.247081 34 6 0 0.084602 4.344487 0.120283 35 1 0 1.178637 4.408676 0.106445 36 1 0 -0.286532 4.816037 -0.791772 37 1 0 -0.251118 4.946453 0.972607 38 6 0 -1.827466 1.026446 -0.703973 39 1 0 -1.415801 0.380423 0.076408 40 7 0 6.429186 -3.390770 -0.504317 41 1 0 6.023640 -4.182421 -1.003624 42 1 0 7.077161 -2.903079 -1.122934 43 1 0 6.937402 -3.734270 0.310660 44 1 0 5.638249 -2.713108 -0.191743 45 1 0 -1.579600 0.551624 -1.661668 46 6 0 -3.359750 1.086659 -0.548970 47 1 0 -3.595962 1.561744 0.407782 48 1 0 -3.764601 1.742006 -1.331830 49 6 0 -4.039848 -0.256673 -0.633064 50 6 0 -4.004961 -0.923288 -1.979298 51 1 0 -2.987812 -1.229375 -2.247794 52 1 0 -4.643688 -1.804177 -2.040570 53 1 0 -4.336285 -0.221807 -2.752231 54 6 0 -4.637965 -0.767351 0.455773 55 1 0 -4.636364 -0.174716 1.368273 56 6 0 -5.345479 -2.069552 0.558534 57 1 0 -5.044929 -2.615772 1.453415 58 1 0 -5.201002 -2.711266 -0.307917 59 17 0 -7.138484 -1.839966 0.726860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3032872 0.0826746 0.0729497 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.5478041459 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.43D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000111 -0.000055 0.000025 Rot= 1.000000 0.000006 0.000003 -0.000003 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95743905 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 0.92247549D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321761 -0.000528114 0.000068574 2 6 -0.000160282 0.000202995 -0.000073443 3 6 -0.000126520 0.000117861 -0.000057243 4 6 -0.000087250 0.000049446 0.000081848 5 6 -0.000080150 0.000045707 0.000149413 6 6 -0.000071071 -0.000088266 0.000051414 7 1 -0.000007098 0.000008879 -0.000000971 8 1 -0.000021842 -0.000007693 0.000011839 9 1 -0.000005249 0.000008778 -0.000032928 10 1 -0.000003054 0.000005139 0.000000128 11 1 0.000008555 0.000017324 0.000007167 12 1 0.000004233 0.000006537 0.000004272 13 6 0.000738155 -0.001017904 -0.000772909 14 1 -0.000247470 -0.000467044 -0.000120873 15 1 0.000882923 -0.000169775 0.000367762 16 1 -0.000415041 0.000680092 0.000560977 17 6 0.001012889 0.001018768 0.000667809 18 1 0.001185877 -0.001417390 -0.000902713 19 1 -0.001614836 0.000268445 -0.001110802 20 1 -0.000169785 -0.000280458 0.001489568 21 6 -0.000107359 0.000114381 -0.000180973 22 1 0.000055351 -0.000040889 0.000005475 23 1 -0.000041595 -0.000029732 -0.000065497 24 1 -0.000021275 0.000023221 0.000041984 25 6 -0.000149358 0.000279839 -0.000143791 26 1 0.000000719 0.000011378 0.000002387 27 1 -0.000006676 0.000013010 -0.000007942 28 6 -0.000148835 0.000250035 -0.000076263 29 1 -0.000003766 0.000008064 -0.000000490 30 1 -0.000003760 0.000010323 -0.000002045 31 6 -0.000189108 0.000165404 -0.000056562 32 1 -0.000008920 0.000005105 -0.000001406 33 6 -0.000209323 0.000218499 -0.000066330 34 6 -0.000321873 0.000255607 -0.000069476 35 1 -0.000011448 0.000014283 0.000000301 36 1 -0.000011576 0.000006251 -0.000002833 37 1 -0.000016401 0.000007946 -0.000003291 38 6 -0.000106028 0.000129649 -0.000037197 39 1 -0.000001852 0.000005129 -0.000001538 40 7 0.000316825 0.000150175 0.000248032 41 1 0.000017097 0.000003400 0.000009405 42 1 0.000013752 0.000001613 0.000001785 43 1 0.000018590 0.000003025 0.000011560 44 1 -0.000007887 -0.000006365 0.000009717 45 1 -0.000003141 0.000004597 -0.000001800 46 6 -0.000106995 0.000042829 -0.000024748 47 1 -0.000004248 0.000001546 -0.000001193 48 1 -0.000004898 -0.000000052 -0.000000836 49 6 -0.000037314 0.000006653 -0.000002171 50 6 0.000008832 -0.000020554 0.000012323 51 1 0.000000589 0.000002492 0.000000612 52 1 0.000003876 -0.000002018 0.000001585 53 1 -0.000001861 -0.000002958 0.000000306 54 6 -0.000030919 0.000006446 0.000001147 55 1 -0.000002502 0.000001063 -0.000000657 56 6 -0.000001824 -0.000007769 0.000018199 57 1 -0.000000064 0.000000881 0.000001281 58 1 0.000000729 -0.000000680 0.000001423 59 17 -0.000020297 -0.000085152 -0.000009367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614836 RMS 0.000325605 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 = 0.19394 NET REACTION COORDINATE UP TO THIS POINT = 2.53960 # 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 4.615661 -1.121244 0.978457 2 6 0 1.791781 0.674904 0.349284 3 6 0 2.438501 0.740422 -0.825013 4 6 0 2.564295 -0.496846 -1.678114 5 6 0 3.925600 -1.218773 -1.487704 6 6 0 4.047874 -1.743332 -0.084628 7 1 0 1.329595 -0.280324 0.603969 8 1 0 1.761291 -1.202434 -1.442420 9 1 0 2.463988 -0.242674 -2.739360 10 1 0 3.972696 -2.042787 -2.211321 11 1 0 4.737609 -0.528301 -1.736796 12 1 0 3.407665 -2.599627 0.142936 13 6 0 4.407677 -1.640145 2.372031 14 1 0 3.862508 -2.587369 2.389363 15 1 0 5.356392 -1.759872 2.912322 16 1 0 3.823667 -0.907792 2.945359 17 6 0 5.427720 0.136283 0.886816 18 1 0 4.876041 0.952283 1.357432 19 1 0 6.364797 0.040042 1.440100 20 1 0 5.650351 0.442772 -0.132662 21 6 0 3.083071 1.976604 -1.385782 22 1 0 2.504430 2.347782 -2.239606 23 1 0 3.154878 2.789031 -0.662337 24 1 0 4.093143 1.773148 -1.761154 25 6 0 1.575250 1.754760 1.362713 26 1 0 1.881054 1.381058 2.348962 27 1 0 2.201095 2.627209 1.156660 28 6 0 0.096758 2.190731 1.465735 29 1 0 -0.518258 1.310724 1.672529 30 1 0 -0.001250 2.847586 2.338541 31 6 0 -1.216048 2.395303 -0.675221 32 1 0 -1.513466 3.039988 -1.503194 33 6 0 -0.398038 2.926372 0.246173 34 6 0 0.080590 4.347591 0.119353 35 1 0 1.174501 4.413436 0.106295 36 1 0 -0.290671 4.818507 -0.793014 37 1 0 -0.256708 4.949395 0.971209 38 6 0 -1.828763 1.027977 -0.704492 39 1 0 -1.416551 0.382391 0.075937 40 7 0 6.432511 -3.389347 -0.501639 41 1 0 6.028988 -4.182278 -1.000535 42 1 0 7.079543 -2.900518 -1.120402 43 1 0 6.941623 -3.731237 0.313516 44 1 0 5.640173 -2.713332 -0.189520 45 1 0 -1.580722 0.553273 -1.662191 46 6 0 -3.361064 1.087168 -0.549339 47 1 0 -3.597592 1.562305 0.407315 48 1 0 -3.766503 1.742070 -1.332285 49 6 0 -4.040331 -0.256597 -0.633132 50 6 0 -4.004882 -0.923569 -1.979167 51 1 0 -2.987420 -1.228636 -2.247631 52 1 0 -4.642651 -1.805176 -2.040112 53 1 0 -4.337017 -0.222676 -2.752288 54 6 0 -4.638392 -0.767238 0.455749 55 1 0 -4.637274 -0.174303 1.368056 56 6 0 -5.345546 -2.069606 0.558761 57 1 0 -5.045026 -2.615499 1.453853 58 1 0 -5.200823 -2.711538 -0.307485 59 17 0 -7.138617 -1.840272 0.726789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3029665 0.0826361 0.0728980 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1914.0613339607 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000203 -0.000094 0.000024 Rot= 1.000000 -0.000009 -0.000006 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95752114 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 0.93027359D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402730 -0.000238890 0.000288551 2 6 -0.000147870 0.000240671 -0.000077801 3 6 -0.000122210 0.000124447 -0.000045113 4 6 -0.000094428 0.000032353 0.000072891 5 6 -0.000096826 0.000084999 0.000130572 6 6 -0.000190888 -0.000107710 0.000002182 7 1 0.000012523 -0.000010433 0.000010841 8 1 0.000013109 -0.000008028 0.000007295 9 1 -0.000003574 -0.000003662 0.000010949 10 1 0.000013202 -0.000000799 -0.000006670 11 1 0.000002562 -0.000013511 -0.000007933 12 1 0.000000461 -0.000012996 -0.000015088 13 6 0.001355033 -0.000698328 0.001471102 14 1 0.000280962 0.000731204 0.000194681 15 1 -0.001671247 0.000176989 -0.000860005 16 1 0.001014016 -0.001290120 -0.000992111 17 6 -0.000191506 -0.001951192 -0.000513684 18 1 -0.001139842 0.001426620 0.000890687 19 1 0.001622661 -0.000260639 0.001087136 20 1 0.000106207 0.000251140 -0.001269116 21 6 -0.000041635 0.000256392 -0.000316680 22 1 0.000198661 -0.000110959 0.000231967 23 1 -0.000025506 -0.000184898 -0.000207670 24 1 -0.000239813 0.000083369 0.000122544 25 6 -0.000151925 0.000317339 -0.000151982 26 1 0.000006722 -0.000003226 0.000010556 27 1 0.000007895 -0.000008120 0.000005605 28 6 -0.000153611 0.000277046 -0.000081831 29 1 0.000006238 -0.000007309 0.000000182 30 1 0.000002762 -0.000007154 0.000000825 31 6 -0.000205258 0.000180698 -0.000061061 32 1 0.000006979 -0.000005553 0.000001583 33 6 -0.000222717 0.000235324 -0.000077915 34 6 -0.000391312 0.000294162 -0.000072798 35 1 0.000005922 -0.000004620 0.000004054 36 1 0.000008998 -0.000008965 0.000000290 37 1 0.000003269 -0.000008858 -0.000000916 38 6 -0.000117572 0.000142612 -0.000044176 39 1 0.000002177 -0.000006082 0.000000066 40 7 0.000353213 0.000174564 0.000296449 41 1 -0.000004290 0.000001094 -0.000000845 42 1 -0.000020694 -0.000001457 -0.000001556 43 1 -0.000018908 0.000008382 -0.000009816 44 1 0.000018663 -0.000018390 -0.000024495 45 1 0.000002841 -0.000005355 -0.000000051 46 6 -0.000119324 0.000048335 -0.000028813 47 1 0.000004052 -0.000001579 -0.000000565 48 1 0.000005311 -0.000001607 -0.000000334 49 6 -0.000040555 0.000007606 -0.000001890 50 6 0.000011721 -0.000024790 0.000014892 51 1 -0.000000630 0.000001659 -0.000002049 52 1 0.000003535 -0.000000338 0.000000640 53 1 -0.000001328 -0.000002466 0.000001092 54 6 -0.000035895 0.000009457 0.000001693 55 1 0.000001616 -0.000000534 -0.000000811 56 6 -0.000001143 -0.000006383 0.000024839 57 1 0.000000207 0.000000309 -0.000000048 58 1 0.000000380 -0.000000238 0.000000215 59 17 -0.000024122 -0.000091580 -0.000010556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951192 RMS 0.000398699 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 = 0.18881 NET REACTION COORDINATE UP TO THIS POINT = 2.72841 # 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 4.622280 -1.128415 0.979398 2 6 0 1.789689 0.678040 0.348477 3 6 0 2.436855 0.742066 -0.825589 4 6 0 2.562933 -0.496382 -1.677095 5 6 0 3.924155 -1.217816 -1.486047 6 6 0 4.046970 -1.744427 -0.083825 7 1 0 1.327764 -0.277044 0.604280 8 1 0 1.760026 -1.201788 -1.440551 9 1 0 2.462522 -0.243524 -2.738628 10 1 0 3.972164 -2.041256 -2.210333 11 1 0 4.736135 -0.526939 -1.734111 12 1 0 3.407096 -2.601193 0.142840 13 6 0 4.419281 -1.652260 2.371899 14 1 0 3.875064 -2.598007 2.390684 15 1 0 5.363638 -1.769512 2.909805 16 1 0 3.835990 -0.925297 2.943280 17 6 0 5.433430 0.129646 0.888818 18 1 0 4.874814 0.947580 1.355430 19 1 0 6.370130 0.037291 1.449192 20 1 0 5.658929 0.434668 -0.131987 21 6 0 3.081499 1.977435 -1.387991 22 1 0 2.507737 2.342677 -2.247319 23 1 0 3.145821 2.793322 -0.668103 24 1 0 4.094658 1.775492 -1.755288 25 6 0 1.573165 1.758843 1.360930 26 1 0 1.879768 1.385959 2.347268 27 1 0 2.198798 2.631203 1.153910 28 6 0 0.094576 2.194365 1.464642 29 1 0 -0.519903 1.314087 1.671958 30 1 0 -0.003150 2.851234 2.337455 31 6 0 -1.218879 2.397714 -0.676043 32 1 0 -1.516857 3.041998 -1.504110 33 6 0 -0.401293 2.929602 0.245251 34 6 0 0.075847 4.351303 0.118445 35 1 0 1.169733 4.418173 0.106437 36 1 0 -0.294964 4.821528 -0.794437 37 1 0 -0.262766 4.952907 0.969897 38 6 0 -1.830375 1.029833 -0.705063 39 1 0 -1.417523 0.384714 0.075434 40 7 0 6.436157 -3.387647 -0.498874 41 1 0 6.034137 -4.181796 -0.997080 42 1 0 7.082154 -2.898068 -1.118114 43 1 0 6.945866 -3.727819 0.316595 44 1 0 5.642744 -2.712997 -0.187370 45 1 0 -1.581991 0.555116 -1.662674 46 6 0 -3.362694 1.087835 -0.549745 47 1 0 -3.599430 1.563000 0.406836 48 1 0 -3.768669 1.742270 -1.332800 49 6 0 -4.041018 -0.256422 -0.633188 50 6 0 -4.004908 -0.923801 -1.978999 51 1 0 -2.987104 -1.227731 -2.247462 52 1 0 -4.641611 -1.806204 -2.039608 53 1 0 -4.337950 -0.223561 -2.752327 54 6 0 -4.638976 -0.767046 0.455757 55 1 0 -4.638280 -0.173818 1.367872 56 6 0 -5.345692 -2.069624 0.559047 57 1 0 -5.045175 -2.615181 1.454342 58 1 0 -5.200683 -2.711758 -0.307003 59 17 0 -7.138853 -1.840660 0.726729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3025932 0.0825877 0.0728349 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1913.5039559688 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.44D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000082 -0.000036 0.000021 Rot= 1.000000 0.000004 0.000002 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95763011 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92700187D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090775 -0.000694104 -0.000345541 2 6 -0.000140558 0.000209531 -0.000024239 3 6 -0.000092316 0.000103408 -0.000060768 4 6 -0.000088029 0.000033415 0.000095663 5 6 -0.000076994 0.000079431 0.000139017 6 6 0.000222960 0.000064035 0.000436463 7 1 0.000003083 0.000002076 0.000006319 8 1 -0.000003226 -0.000007292 0.000010310 9 1 -0.000007735 -0.000001054 0.000004423 10 1 -0.000000734 -0.000001476 0.000005424 11 1 -0.000008356 0.000000265 -0.000006090 12 1 0.000006838 0.000006844 0.000003953 13 6 0.000334338 -0.001127535 -0.001287389 14 1 -0.000151532 -0.000394865 -0.000131575 15 1 0.001294802 -0.000233748 0.000545756 16 1 -0.000688410 0.000972445 0.000827184 17 6 0.000328780 -0.000407146 0.000483736 18 1 0.000018943 -0.000067858 0.000031432 19 1 -0.000052283 -0.000046366 -0.000046119 20 1 0.000104166 0.000044747 -0.000308517 21 6 -0.000063732 0.000143365 -0.000214784 22 1 0.000104949 -0.000061624 0.000108077 23 1 -0.000014079 -0.000083068 -0.000105953 24 1 -0.000126784 0.000043891 0.000068240 25 6 -0.000137887 0.000297571 -0.000130243 26 1 -0.000002949 0.000009131 0.000000662 27 1 -0.000002512 0.000005215 -0.000002144 28 6 -0.000146942 0.000253394 -0.000078507 29 1 0.000000318 0.000002672 -0.000001899 30 1 -0.000002060 0.000003266 -0.000000771 31 6 -0.000189755 0.000165292 -0.000058912 32 1 -0.000003768 0.000002158 0.000001584 33 6 -0.000215355 0.000219356 -0.000073703 34 6 -0.000336764 0.000262452 -0.000069832 35 1 -0.000006330 0.000005565 0.000002200 36 1 -0.000003807 0.000003609 -0.000000112 37 1 -0.000007154 0.000003148 -0.000001385 38 6 -0.000106075 0.000129593 -0.000042038 39 1 -0.000002161 0.000003795 -0.000001652 40 7 0.000388857 0.000079201 0.000203850 41 1 0.000011618 0.000002056 0.000003867 42 1 -0.000000240 -0.000010436 0.000003374 43 1 0.000001795 0.000004424 -0.000006224 44 1 -0.000027542 0.000041849 0.000022245 45 1 -0.000001667 0.000003604 -0.000000032 46 6 -0.000107850 0.000042465 -0.000033005 47 1 -0.000002167 0.000000907 -0.000000082 48 1 -0.000002004 -0.000000141 0.000000422 49 6 -0.000039386 0.000006734 -0.000004663 50 6 0.000007087 -0.000026105 0.000011728 51 1 -0.000002153 0.000002467 0.000000537 52 1 0.000003532 0.000001845 0.000001381 53 1 -0.000000758 -0.000002448 0.000001644 54 6 -0.000034090 0.000011092 0.000000811 55 1 -0.000000988 0.000000244 0.000000021 56 6 -0.000001828 -0.000004648 0.000024030 57 1 0.000000316 0.000000572 0.000000643 58 1 0.000000670 0.000000114 0.000001185 59 17 -0.000024871 -0.000097331 -0.000010005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294802 RMS 0.000237212 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 = 0.18630 NET REACTION COORDINATE UP TO THIS POINT = 2.91472 # 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 4.624671 -1.133060 0.979522 2 6 0 1.788162 0.680788 0.348340 3 6 0 2.435668 0.743189 -0.825677 4 6 0 2.561870 -0.496538 -1.675264 5 6 0 3.923507 -1.217128 -1.484620 6 6 0 4.047105 -1.745544 -0.083090 7 1 0 1.326649 -0.274038 0.605739 8 1 0 1.759640 -1.202021 -1.436784 9 1 0 2.460174 -0.245448 -2.736991 10 1 0 3.972077 -2.039948 -2.209583 11 1 0 4.734839 -0.525376 -1.732161 12 1 0 3.407103 -2.602486 0.142382 13 6 0 4.428606 -1.662977 2.370609 14 1 0 3.867072 -2.600967 2.386022 15 1 0 5.385191 -1.806536 2.893568 16 1 0 3.868263 -0.926208 2.963585 17 6 0 5.437841 0.124059 0.890784 18 1 0 4.872656 0.945311 1.347201 19 1 0 6.369259 0.033270 1.463008 20 1 0 5.675740 0.422694 -0.131613 21 6 0 3.080269 1.977859 -1.389665 22 1 0 2.509864 2.339095 -2.251448 23 1 0 3.140528 2.795742 -0.673161 24 1 0 4.094265 1.777102 -1.752016 25 6 0 1.571408 1.762932 1.359327 26 1 0 1.878825 1.391675 2.345987 27 1 0 2.196335 2.635454 1.150747 28 6 0 0.092632 2.197707 1.463504 29 1 0 -0.521354 1.317190 1.671196 30 1 0 -0.005145 2.854721 2.336202 31 6 0 -1.221473 2.399981 -0.676867 32 1 0 -1.520361 3.044065 -1.504780 33 6 0 -0.404171 2.932562 0.244267 34 6 0 0.071329 4.354837 0.117595 35 1 0 1.165102 4.423288 0.106831 36 1 0 -0.299210 4.824429 -0.795749 37 1 0 -0.269153 4.956219 0.968497 38 6 0 -1.831840 1.031606 -0.705690 39 1 0 -1.418376 0.386929 0.074819 40 7 0 6.439919 -3.386366 -0.496569 41 1 0 6.038941 -4.181664 -0.993727 42 1 0 7.085377 -2.896861 -1.116357 43 1 0 6.949975 -3.724767 0.319392 44 1 0 5.645600 -2.712248 -0.185878 45 1 0 -1.583255 0.557042 -1.663315 46 6 0 -3.364172 1.088439 -0.550171 47 1 0 -3.601215 1.563652 0.406316 48 1 0 -3.770808 1.742387 -1.333307 49 6 0 -4.041557 -0.256310 -0.633251 50 6 0 -4.004843 -0.924092 -1.978837 51 1 0 -2.986702 -1.226814 -2.247345 52 1 0 -4.640430 -1.807320 -2.039043 53 1 0 -4.338895 -0.224535 -2.752348 54 6 0 -4.639434 -0.766889 0.455757 55 1 0 -4.639255 -0.173327 1.367656 56 6 0 -5.345703 -2.069679 0.559348 57 1 0 -5.045196 -2.614847 1.454884 58 1 0 -5.200378 -2.712053 -0.306467 59 17 0 -7.138951 -1.841114 0.726665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022616 0.0825481 0.0727789 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.9680640640 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.45D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000177 -0.000084 0.000042 Rot= 1.000000 -0.000003 -0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95768203 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94748328D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672980 -0.000027231 0.000609525 2 6 -0.000094082 0.000221006 -0.000030167 3 6 -0.000108234 0.000094911 0.000071696 4 6 -0.000080115 0.000000106 0.000169374 5 6 -0.000034930 0.000022204 0.000104747 6 6 -0.000385348 -0.000275514 -0.000478352 7 1 -0.000012387 -0.000011499 -0.000010468 8 1 -0.000034450 -0.000010683 0.000001895 9 1 0.000003576 0.000013862 -0.000059850 10 1 -0.000001251 -0.000000614 -0.000006185 11 1 0.000023854 0.000012650 0.000005325 12 1 -0.000014576 0.000006370 0.000005245 13 6 0.001492136 -0.000536532 0.002190605 14 1 0.000380995 0.000923730 0.000254155 15 1 -0.002336014 0.000342309 -0.001078597 16 1 0.001293597 -0.001800642 -0.001433984 17 6 0.000804101 0.000358291 0.000036071 18 1 0.000681787 -0.000709726 -0.000494042 19 1 -0.000907303 0.000162561 -0.000611266 20 1 -0.000254607 -0.000191505 0.001174805 21 6 -0.000287707 -0.000339469 0.000097205 22 1 -0.000319289 0.000147601 -0.000483333 23 1 -0.000019108 0.000355675 0.000384178 24 1 0.000531713 -0.000152950 -0.000159600 25 6 -0.000134520 0.000335198 -0.000124247 26 1 0.000012832 -0.000009363 0.000005555 27 1 -0.000006184 -0.000008342 -0.000002145 28 6 -0.000146824 0.000265625 -0.000092353 29 1 -0.000001673 -0.000007360 0.000005603 30 1 0.000005721 -0.000002356 0.000003703 31 6 -0.000202103 0.000176315 -0.000065868 32 1 0.000006207 -0.000004538 0.000003953 33 6 -0.000207640 0.000221518 -0.000082448 34 6 -0.000378725 0.000285842 -0.000067816 35 1 0.000008767 -0.000003205 0.000000803 36 1 0.000007722 -0.000009804 0.000002961 37 1 0.000007692 -0.000010391 -0.000002466 38 6 -0.000117639 0.000139537 -0.000051212 39 1 0.000005065 -0.000006788 0.000001975 40 7 0.000286089 0.000185208 0.000272477 41 1 -0.000005942 -0.000014815 -0.000004765 42 1 0.000019954 0.000011209 -0.000023111 43 1 0.000011203 -0.000013759 -0.000000296 44 1 0.000037005 -0.000063582 -0.000033537 45 1 0.000003843 -0.000004364 -0.000000030 46 6 -0.000119252 0.000048698 -0.000035559 47 1 0.000004315 -0.000001868 0.000000196 48 1 0.000005637 -0.000002217 0.000000758 49 6 -0.000042145 0.000008602 -0.000003952 50 6 0.000005503 -0.000026124 0.000014983 51 1 0.000001135 0.000000245 -0.000001799 52 1 0.000001505 -0.000000776 0.000000349 53 1 -0.000000121 -0.000000211 0.000000798 54 6 -0.000037910 0.000013785 0.000000608 55 1 0.000002288 -0.000000921 -0.000000262 56 6 -0.000000788 -0.000002739 0.000029006 57 1 0.000001124 -0.000000218 -0.000000080 58 1 0.000001202 -0.000000773 -0.000000074 59 17 -0.000028678 -0.000102182 -0.000010691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336014 RMS 0.000413674 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 = 0.19189 NET REACTION COORDINATE UP TO THIS POINT = 3.10660 # 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 4.630375 -1.139315 0.980503 2 6 0 1.786228 0.683835 0.347905 3 6 0 2.434147 0.744733 -0.825897 4 6 0 2.560467 -0.496030 -1.674132 5 6 0 3.922102 -1.216270 -1.483051 6 6 0 4.046232 -1.746608 -0.082472 7 1 0 1.324300 -0.270653 0.605992 8 1 0 1.757957 -1.201153 -1.435091 9 1 0 2.458867 -0.245917 -2.736244 10 1 0 3.971321 -2.038490 -2.208681 11 1 0 4.733412 -0.524048 -1.729487 12 1 0 3.406626 -2.603960 0.142486 13 6 0 4.439606 -1.674431 2.370744 14 1 0 3.880044 -2.610973 2.387665 15 1 0 5.391133 -1.814962 2.891267 16 1 0 3.879487 -0.944342 2.961288 17 6 0 5.442990 0.118194 0.892629 18 1 0 4.884263 0.936094 1.355104 19 1 0 6.375800 0.025091 1.455968 20 1 0 5.674099 0.421801 -0.126804 21 6 0 3.079013 1.978358 -1.391618 22 1 0 2.516856 2.329245 -2.266157 23 1 0 3.124482 2.803420 -0.679238 24 1 0 4.101151 1.779502 -1.739118 25 6 0 1.569380 1.767018 1.357776 26 1 0 1.877803 1.396855 2.344536 27 1 0 2.193810 2.639558 1.147985 28 6 0 0.090490 2.201200 1.462452 29 1 0 -0.523098 1.320519 1.670744 30 1 0 -0.007093 2.858414 2.335028 31 6 0 -1.224195 2.402305 -0.677723 32 1 0 -1.523728 3.046095 -1.505618 33 6 0 -0.407224 2.935598 0.243287 34 6 0 0.066770 4.358380 0.116671 35 1 0 1.160495 4.428011 0.106673 36 1 0 -0.303610 4.827399 -0.797013 37 1 0 -0.274879 4.959478 0.967292 38 6 0 -1.833402 1.033407 -0.706348 39 1 0 -1.419282 0.389181 0.074204 40 7 0 6.443923 -3.385260 -0.494277 41 1 0 6.044123 -4.181615 -0.990761 42 1 0 7.088369 -2.895154 -1.114744 43 1 0 6.955069 -3.722453 0.321554 44 1 0 5.648783 -2.712534 -0.183804 45 1 0 -1.584502 0.558905 -1.663924 46 6 0 -3.365753 1.089079 -0.550638 47 1 0 -3.602990 1.564324 0.405781 48 1 0 -3.772948 1.742569 -1.333862 49 6 0 -4.042246 -0.256138 -0.633341 50 6 0 -4.004920 -0.924347 -1.978692 51 1 0 -2.986469 -1.226079 -2.247147 52 1 0 -4.639572 -1.808270 -2.038576 53 1 0 -4.339730 -0.225391 -2.752422 54 6 0 -4.640029 -0.766655 0.455748 55 1 0 -4.640238 -0.172789 1.367447 56 6 0 -5.345844 -2.069660 0.559665 57 1 0 -5.045327 -2.614441 1.455433 58 1 0 -5.200182 -2.712277 -0.305917 59 17 0 -7.139203 -1.841528 0.726593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3018954 0.0825005 0.0727171 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1912.4446955407 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.46D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000109 -0.000060 0.000000 Rot= 1.000000 -0.000000 -0.000001 -0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95777645 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98537506D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119160 -0.000589689 -0.000207251 2 6 -0.000134913 0.000211760 0.000003842 3 6 -0.000090175 0.000086560 -0.000059607 4 6 -0.000100887 -0.000002435 0.000116324 5 6 -0.000077096 0.000071985 0.000116017 6 6 0.000139751 -0.000003348 0.000306606 7 1 0.000012951 0.000004808 0.000008237 8 1 0.000025811 0.000005473 -0.000001171 9 1 -0.000002093 -0.000003050 0.000036630 10 1 0.000005831 -0.000000505 -0.000005297 11 1 -0.000004587 -0.000010304 -0.000005834 12 1 0.000011238 -0.000009269 -0.000011690 13 6 0.000449099 -0.000916180 -0.001177389 14 1 -0.000243797 -0.000491481 -0.000123219 15 1 0.001078952 -0.000155260 0.000461212 16 1 -0.000606662 0.000885113 0.000723100 17 6 0.000127058 -0.001265081 -0.000132912 18 1 -0.000620395 0.000748898 0.000483381 19 1 0.000887857 -0.000109828 0.000553019 20 1 0.000065638 0.000164802 -0.000723277 21 6 0.000226513 0.000649041 -0.000563063 22 1 0.000569804 -0.000282781 0.000826730 23 1 0.000011750 -0.000610871 -0.000651861 24 1 -0.000861144 0.000267091 0.000280695 25 6 -0.000137538 0.000307720 -0.000114920 26 1 0.000000597 0.000001984 0.000004395 27 1 0.000008376 -0.000002289 0.000006553 28 6 -0.000151453 0.000253297 -0.000072341 29 1 0.000003609 -0.000000746 -0.000000336 30 1 -0.000000023 -0.000002700 -0.000001467 31 6 -0.000190114 0.000166627 -0.000061229 32 1 0.000002148 -0.000001914 0.000000742 33 6 -0.000214661 0.000222440 -0.000071786 34 6 -0.000346409 0.000265331 -0.000066093 35 1 -0.000000860 0.000000625 0.000000056 36 1 0.000001278 -0.000003036 -0.000000020 37 1 0.000000704 -0.000003836 -0.000000864 38 6 -0.000108241 0.000132306 -0.000047896 39 1 -0.000001213 -0.000001098 -0.000001525 40 7 0.000408893 0.000052268 0.000182139 41 1 0.000000454 0.000000765 -0.000001518 42 1 -0.000019904 -0.000000342 0.000005409 43 1 -0.000019221 0.000013397 -0.000012909 44 1 -0.000018145 0.000022363 0.000007960 45 1 -0.000000230 -0.000001132 -0.000000150 46 6 -0.000109673 0.000045009 -0.000034772 47 1 0.000000552 -0.000000004 -0.000000346 48 1 0.000001323 -0.000000547 -0.000000143 49 6 -0.000040791 0.000008370 -0.000004939 50 6 0.000005044 -0.000025371 0.000013385 51 1 -0.000001342 0.000000402 -0.000000018 52 1 0.000000935 0.000000594 0.000000458 53 1 -0.000000497 -0.000001312 0.000000148 54 6 -0.000035677 0.000014288 0.000001160 55 1 -0.000000356 0.000000190 -0.000000422 56 6 -0.000000937 -0.000002452 0.000027692 57 1 -0.000000830 0.000000929 0.000000154 58 1 -0.000000589 0.000000377 0.000000828 59 17 -0.000024875 -0.000107951 -0.000010610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265081 RMS 0.000294626 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 = 0.18417 NET REACTION COORDINATE UP TO THIS POINT = 3.29077 # 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 4.635215 -1.145798 0.980854 2 6 0 1.784421 0.687159 0.347984 3 6 0 2.433071 0.745856 -0.825542 4 6 0 2.559198 -0.496206 -1.671886 5 6 0 3.921247 -1.215635 -1.481589 6 6 0 4.046382 -1.748344 -0.082027 7 1 0 1.322581 -0.266913 0.607735 8 1 0 1.757256 -1.201340 -1.431177 9 1 0 2.456369 -0.247497 -2.734148 10 1 0 3.971042 -2.036878 -2.208327 11 1 0 4.732072 -0.522562 -1.727169 12 1 0 3.406824 -2.606010 0.141782 13 6 0 4.449805 -1.686397 2.369735 14 1 0 3.884776 -2.620462 2.384951 15 1 0 5.406438 -1.836656 2.882689 16 1 0 3.898781 -0.954692 2.970923 17 6 0 5.448826 0.111342 0.894659 18 1 0 4.887760 0.929440 1.357753 19 1 0 6.382579 0.019026 1.459466 20 1 0 5.679226 0.416555 -0.125105 21 6 0 3.077894 1.978787 -1.393197 22 1 0 2.513718 2.331886 -2.260857 23 1 0 3.129716 2.801215 -0.682834 24 1 0 4.094454 1.779964 -1.745944 25 6 0 1.567253 1.772094 1.355967 26 1 0 1.876572 1.403784 2.343148 27 1 0 2.191072 2.644630 1.144268 28 6 0 0.088083 2.205409 1.461096 29 1 0 -0.524817 1.324370 1.669943 30 1 0 -0.009513 2.862756 2.333564 31 6 0 -1.227399 2.405076 -0.678793 32 1 0 -1.527799 3.048528 -1.506639 33 6 0 -0.410851 2.939272 0.242077 34 6 0 0.061368 4.362649 0.115497 35 1 0 1.155020 4.433617 0.106062 36 1 0 -0.309164 4.831099 -0.798418 37 1 0 -0.281449 4.963366 0.965914 38 6 0 -1.835228 1.035556 -0.707190 39 1 0 -1.420363 0.391847 0.073394 40 7 0 6.448549 -3.384064 -0.491842 41 1 0 6.050354 -4.181691 -0.987612 42 1 0 7.091893 -2.893087 -1.112765 43 1 0 6.960322 -3.719413 0.324316 44 1 0 5.652092 -2.712690 -0.182043 45 1 0 -1.586022 0.561146 -1.664732 46 6 0 -3.367600 1.089839 -0.551247 47 1 0 -3.605117 1.565161 0.405064 48 1 0 -3.775515 1.742739 -1.334597 49 6 0 -4.042989 -0.255965 -0.633455 50 6 0 -4.004927 -0.924744 -1.978500 51 1 0 -2.986160 -1.225569 -2.246760 52 1 0 -4.638689 -1.809331 -2.038027 53 1 0 -4.340399 -0.226471 -2.752567 54 6 0 -4.640663 -0.766386 0.455739 55 1 0 -4.641437 -0.172099 1.367165 56 6 0 -5.345888 -2.069674 0.560074 57 1 0 -5.045371 -2.613941 1.456151 58 1 0 -5.199801 -2.712600 -0.305205 59 17 0 -7.139376 -1.842151 0.726504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3014864 0.0824506 0.0726477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1911.8349518208 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000129 -0.000048 0.000042 Rot= 1.000000 -0.000006 -0.000005 -0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95785792 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 0.99903153D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216239 -0.000427135 -0.000027424 2 6 -0.000083501 0.000191640 -0.000008442 3 6 -0.000063028 0.000092873 0.000086126 4 6 -0.000084239 0.000021488 0.000123906 5 6 -0.000051889 0.000052588 0.000098795 6 6 0.000100913 -0.000028373 0.000190855 7 1 -0.000000808 -0.000001967 0.000002047 8 1 -0.000006269 -0.000003913 0.000006640 9 1 -0.000004280 -0.000003165 -0.000015419 10 1 0.000003669 -0.000001976 0.000006128 11 1 -0.000001704 -0.000002056 -0.000003474 12 1 -0.000000943 0.000010800 0.000005686 13 6 0.000802068 -0.000601633 0.000111910 14 1 -0.000078974 -0.000050787 -0.000021384 15 1 -0.000128546 0.000033323 -0.000081109 16 1 0.000112681 -0.000139372 -0.000163696 17 6 0.000186005 -0.000427043 0.000350574 18 1 -0.000014607 0.000035035 0.000086816 19 1 0.000014506 -0.000084935 -0.000006470 20 1 0.000091793 0.000054846 -0.000327364 21 6 -0.000524819 -0.000836253 0.000517079 22 1 -0.000778790 0.000356189 -0.001130619 23 1 -0.000012691 0.000833733 0.000893723 24 1 0.001225097 -0.000369089 -0.000384230 25 6 -0.000116055 0.000303727 -0.000109270 26 1 0.000000486 0.000003805 0.000001353 27 1 -0.000011097 -0.000002724 -0.000004960 28 6 -0.000131638 0.000246740 -0.000084222 29 1 0.000002947 0.000000661 -0.000000465 30 1 0.000001404 0.000000520 -0.000000794 31 6 -0.000186862 0.000162767 -0.000057454 32 1 -0.000000110 -0.000001322 0.000003033 33 6 -0.000195997 0.000203743 -0.000079962 34 6 -0.000323129 0.000252206 -0.000070607 35 1 -0.000002152 -0.000000246 -0.000001989 36 1 -0.000001655 -0.000001179 0.000001673 37 1 -0.000000842 -0.000001335 -0.000001044 38 6 -0.000107315 0.000129058 -0.000048322 39 1 0.000000003 0.000000872 -0.000001014 40 7 0.000360154 0.000061760 0.000140557 41 1 0.000014813 0.000006745 0.000003218 42 1 -0.000006685 -0.000015668 0.000009028 43 1 0.000000717 0.000003395 -0.000005755 44 1 -0.000006605 0.000008263 0.000004667 45 1 0.000000477 0.000000611 -0.000000140 46 6 -0.000108196 0.000044440 -0.000036752 47 1 0.000000272 -0.000000342 -0.000000420 48 1 0.000001725 -0.000002204 0.000001171 49 6 -0.000042100 0.000011473 -0.000006067 50 6 0.000000068 -0.000024161 0.000012965 51 1 0.000000093 -0.000000131 0.000000164 52 1 0.000001756 0.000000790 0.000001165 53 1 0.000001161 -0.000001434 0.000000924 54 6 -0.000037246 0.000016688 0.000001142 55 1 0.000000071 -0.000000696 -0.000000940 56 6 -0.000000258 -0.000000399 0.000027366 57 1 0.000000939 0.000000412 0.000000126 58 1 0.000001532 -0.000000177 0.000001096 59 17 -0.000028562 -0.000111479 -0.000010120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225097 RMS 0.000228516 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 = 0.18990 NET REACTION COORDINATE UP TO THIS POINT = 3.48067 # 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 4.639440 -1.151517 0.980998 2 6 0 1.782942 0.690372 0.348557 3 6 0 2.431908 0.747108 -0.824877 4 6 0 2.558083 -0.496350 -1.669361 5 6 0 3.920576 -1.215014 -1.480204 6 6 0 4.047131 -1.749937 -0.081578 7 1 0 1.321433 -0.263406 0.610011 8 1 0 1.756889 -1.201567 -1.426391 9 1 0 2.453468 -0.249368 -2.731815 10 1 0 3.970617 -2.035510 -2.207787 11 1 0 4.730911 -0.521334 -1.725521 12 1 0 3.407782 -2.608011 0.141154 13 6 0 4.458764 -1.697129 2.368274 14 1 0 3.884052 -2.626399 2.381842 15 1 0 5.418406 -1.859208 2.873526 16 1 0 3.919282 -0.962649 2.977286 17 6 0 5.454070 0.105088 0.896464 18 1 0 4.892604 0.923899 1.359493 19 1 0 6.387419 0.010818 1.462880 20 1 0 5.686991 0.410176 -0.124169 21 6 0 3.076916 1.978685 -1.394663 22 1 0 2.523619 2.317350 -2.281066 23 1 0 3.108136 2.811429 -0.689112 24 1 0 4.105837 1.781860 -1.726743 25 6 0 1.565194 1.776896 1.354715 26 1 0 1.875245 1.410468 2.342354 27 1 0 2.188278 2.649569 1.141594 28 6 0 0.085769 2.209245 1.459852 29 1 0 -0.526482 1.327837 1.669027 30 1 0 -0.012119 2.866700 2.332199 31 6 0 -1.230452 2.407733 -0.679713 32 1 0 -1.531754 3.050953 -1.507407 33 6 0 -0.414130 2.942638 0.240934 34 6 0 0.056343 4.366605 0.114460 35 1 0 1.149894 4.439004 0.105218 36 1 0 -0.314628 4.834624 -0.799496 37 1 0 -0.287398 4.966844 0.964845 38 6 0 -1.836994 1.037648 -0.707983 39 1 0 -1.421399 0.394361 0.072551 40 7 0 6.453050 -3.383281 -0.490220 41 1 0 6.056275 -4.181969 -0.985388 42 1 0 7.095914 -2.892021 -1.111334 43 1 0 6.964973 -3.717081 0.326436 44 1 0 5.655519 -2.712788 -0.181230 45 1 0 -1.587530 0.563437 -1.665558 46 6 0 -3.369376 1.090600 -0.551778 47 1 0 -3.607150 1.565979 0.404440 48 1 0 -3.777988 1.742947 -1.335228 49 6 0 -4.043731 -0.255743 -0.633535 50 6 0 -4.004970 -0.925062 -1.978289 51 1 0 -2.985949 -1.225300 -2.246220 52 1 0 -4.638095 -1.810115 -2.037536 53 1 0 -4.340772 -0.227373 -2.752728 54 6 0 -4.641289 -0.766093 0.455756 55 1 0 -4.642598 -0.171423 1.366929 56 6 0 -5.345911 -2.069670 0.560482 57 1 0 -5.045354 -2.613430 1.456854 58 1 0 -5.199370 -2.712894 -0.304498 59 17 0 -7.139538 -1.842797 0.726452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3011123 0.0824035 0.0725825 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1911.2281863188 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.47D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000134 -0.000073 0.000001 Rot= 1.000000 0.000004 -0.000001 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95791615 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 0.96631552D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442945 -0.000185424 0.000161666 2 6 -0.000098673 0.000198571 0.000048951 3 6 -0.000085930 0.000043057 -0.000022261 4 6 -0.000066236 -0.000031763 0.000203174 5 6 -0.000019450 0.000006550 0.000088651 6 6 -0.000167478 -0.000173240 -0.000274889 7 1 -0.000002910 0.000000706 -0.000010780 8 1 -0.000021420 -0.000002202 -0.000000791 9 1 0.000003314 0.000010436 -0.000026235 10 1 -0.000008454 -0.000000229 0.000002018 11 1 0.000007014 0.000009385 0.000005809 12 1 -0.000007848 0.000003283 0.000005378 13 6 0.000596576 -0.000897549 0.000459213 14 1 0.000322104 0.000461939 0.000104997 15 1 -0.000554595 0.000062541 -0.000215148 16 1 0.000245978 -0.000411074 -0.000263816 17 6 0.000540521 -0.000055726 0.000007555 18 1 0.000269960 -0.000276304 -0.000169796 19 1 -0.000339062 0.000058066 -0.000229013 20 1 -0.000123771 -0.000100205 0.000509897 21 6 0.000506863 0.001068409 -0.000887385 22 1 0.000984654 -0.000439153 0.001470735 23 1 0.000043090 -0.001069696 -0.001126776 24 1 -0.001544754 0.000471913 0.000445353 25 6 -0.000127019 0.000308855 -0.000083312 26 1 0.000006540 -0.000007970 -0.000005230 27 1 0.000004679 -0.000000463 0.000000917 28 6 -0.000145786 0.000236095 -0.000074619 29 1 -0.000005000 -0.000002385 0.000002977 30 1 0.000000961 0.000000631 0.000004002 31 6 -0.000180853 0.000156461 -0.000064515 32 1 0.000001834 -0.000001179 0.000002033 33 6 -0.000197136 0.000205801 -0.000071493 34 6 -0.000329347 0.000246340 -0.000072260 35 1 0.000004964 0.000003135 0.000001055 36 1 0.000001817 -0.000003019 0.000000652 37 1 0.000002519 -0.000001411 0.000000226 38 6 -0.000108480 0.000125840 -0.000052597 39 1 0.000001962 -0.000002246 0.000001749 40 7 0.000290797 0.000088754 0.000154933 41 1 0.000000871 -0.000005256 -0.000000426 42 1 0.000019942 0.000011440 -0.000015773 43 1 0.000017015 -0.000012160 0.000009747 44 1 0.000026943 -0.000034531 -0.000017257 45 1 0.000001124 -0.000000268 0.000000754 46 6 -0.000109679 0.000047044 -0.000037757 47 1 0.000000728 -0.000000271 0.000000734 48 1 0.000001512 -0.000000467 0.000000681 49 6 -0.000042810 0.000010890 -0.000006180 50 6 0.000002359 -0.000025179 0.000016723 51 1 0.000003480 -0.000000494 -0.000000401 52 1 -0.000001737 -0.000002823 0.000000272 53 1 -0.000000552 0.000002368 -0.000001150 54 6 -0.000038570 0.000019489 -0.000000071 55 1 0.000000445 -0.000000286 0.000000287 56 6 -0.000000163 0.000001271 0.000029527 57 1 0.000000342 0.000000078 -0.000000030 58 1 0.000000370 -0.000000089 0.000000194 59 17 -0.000026510 -0.000116286 -0.000010898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544754 RMS 0.000293422 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 = 0.19131 NET REACTION COORDINATE UP TO THIS POINT = 3.67198 # 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 4.644595 -1.157810 0.981589 2 6 0 1.781082 0.693757 0.348650 3 6 0 2.430897 0.748282 -0.824425 4 6 0 2.556579 -0.496359 -1.667198 5 6 0 3.919352 -1.214497 -1.478683 6 6 0 4.047000 -1.751561 -0.081154 7 1 0 1.319109 -0.259496 0.611261 8 1 0 1.755451 -1.201276 -1.422941 9 1 0 2.451182 -0.250539 -2.729941 10 1 0 3.969700 -2.034206 -2.207139 11 1 0 4.729295 -0.520081 -1.723248 12 1 0 3.407959 -2.610001 0.140960 13 6 0 4.469348 -1.708869 2.368045 14 1 0 3.897386 -2.637993 2.381515 15 1 0 5.429054 -1.870962 2.869524 16 1 0 3.930979 -0.978962 2.980696 17 6 0 5.459923 0.098450 0.898359 18 1 0 4.903068 0.915278 1.367254 19 1 0 6.395013 0.000807 1.458868 20 1 0 5.688124 0.407546 -0.121119 21 6 0 3.076146 1.979108 -1.396056 22 1 0 2.520596 2.320859 -2.274521 23 1 0 3.114654 2.808628 -0.692415 24 1 0 4.098738 1.782350 -1.734336 25 6 0 1.562991 1.781968 1.352983 26 1 0 1.873980 1.417231 2.340959 27 1 0 2.185438 2.654635 1.137960 28 6 0 0.083275 2.213440 1.458498 29 1 0 -0.528354 1.331708 1.668243 30 1 0 -0.014632 2.871049 2.330733 31 6 0 -1.233707 2.410513 -0.680822 32 1 0 -1.535831 3.053413 -1.508459 33 6 0 -0.417767 2.946278 0.239673 34 6 0 0.051121 4.370771 0.113141 35 1 0 1.144625 4.444246 0.103842 36 1 0 -0.320390 4.838403 -0.800782 37 1 0 -0.293109 4.970606 0.963604 38 6 0 -1.838904 1.039820 -0.708871 39 1 0 -1.422548 0.397061 0.071709 40 7 0 6.458052 -3.382507 -0.488253 41 1 0 6.062677 -4.181998 -0.983291 42 1 0 7.100325 -2.890467 -1.109424 43 1 0 6.970426 -3.715373 0.328535 44 1 0 5.659519 -2.713404 -0.179746 45 1 0 -1.589100 0.565698 -1.666399 46 6 0 -3.371305 1.091402 -0.552425 47 1 0 -3.609314 1.566840 0.403707 48 1 0 -3.780619 1.743185 -1.335978 49 6 0 -4.044582 -0.255511 -0.633677 50 6 0 -4.005025 -0.925459 -1.978096 51 1 0 -2.985754 -1.225326 -2.245506 52 1 0 -4.637711 -1.810843 -2.037150 53 1 0 -4.340871 -0.228286 -2.752986 54 6 0 -4.642037 -0.765742 0.455727 55 1 0 -4.643879 -0.170665 1.366633 56 6 0 -5.345997 -2.069639 0.560884 57 1 0 -5.045389 -2.612872 1.457558 58 1 0 -5.198963 -2.713164 -0.303791 59 17 0 -7.139783 -1.843506 0.726333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3006930 0.0823504 0.0725109 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1910.6389576652 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.48D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000135 -0.000063 0.000029 Rot= 1.000000 -0.000008 -0.000005 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95799519 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 0.10060334D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134558 -0.000470582 -0.000056819 2 6 -0.000075388 0.000178664 0.000006294 3 6 -0.000041487 0.000077313 0.000081283 4 6 -0.000087108 -0.000001184 0.000116371 5 6 -0.000057851 0.000041262 0.000081248 6 6 0.000113483 -0.000049998 0.000218415 7 1 0.000000746 0.000005249 0.000005909 8 1 0.000012273 0.000004833 -0.000000291 9 1 -0.000004124 -0.000005305 0.000017805 10 1 0.000003798 -0.000000421 -0.000004114 11 1 0.000000844 -0.000002332 0.000001566 12 1 0.000000720 -0.000006905 -0.000010029 13 6 0.000605886 -0.000475524 -0.000573303 14 1 -0.000277611 -0.000430492 -0.000079540 15 1 0.000473348 -0.000023991 0.000182334 16 1 -0.000241674 0.000352093 0.000264392 17 6 0.000292543 -0.000718675 -0.000161178 18 1 -0.000255933 0.000330167 0.000207922 19 1 0.000381789 -0.000026146 0.000214600 20 1 -0.000042182 0.000043384 -0.000122633 21 6 -0.000362732 -0.000594608 0.000381875 22 1 -0.000551429 0.000243396 -0.000804803 23 1 -0.000006530 0.000593025 0.000622518 24 1 0.000852543 -0.000261208 -0.000259217 25 6 -0.000104109 0.000277424 -0.000091648 26 1 -0.000000834 0.000010853 -0.000000103 27 1 -0.000006091 -0.000001924 -0.000005125 28 6 -0.000123531 0.000225591 -0.000076030 29 1 0.000002772 0.000003500 -0.000000984 30 1 -0.000000361 0.000002549 -0.000003311 31 6 -0.000174560 0.000151965 -0.000054169 32 1 -0.000002232 0.000000033 -0.000000158 33 6 -0.000181482 0.000191107 -0.000074188 34 6 -0.000286041 0.000227654 -0.000070398 35 1 -0.000005638 0.000002024 -0.000002481 36 1 -0.000004806 0.000000714 -0.000001822 37 1 -0.000005466 0.000001361 -0.000001089 38 6 -0.000101955 0.000121401 -0.000046513 39 1 -0.000002092 0.000002293 -0.000002462 40 7 0.000350192 0.000016478 0.000095560 41 1 0.000004889 0.000001368 0.000000986 42 1 -0.000003971 0.000006046 0.000002417 43 1 -0.000003948 0.000005804 0.000001374 44 1 -0.000008461 0.000014769 0.000008580 45 1 -0.000001536 0.000000456 -0.000001115 46 6 -0.000102376 0.000044312 -0.000033284 47 1 -0.000001282 0.000000544 -0.000001315 48 1 -0.000000896 -0.000000953 -0.000000426 49 6 -0.000042029 0.000014174 -0.000005529 50 6 0.000001590 -0.000020421 0.000015311 51 1 0.000001118 -0.000000584 0.000000577 52 1 -0.000000500 -0.000002137 0.000000639 53 1 -0.000000207 -0.000000625 -0.000001112 54 6 -0.000037858 0.000019250 0.000001168 55 1 -0.000001574 0.000000507 -0.000001337 56 6 0.000000289 0.000001486 0.000025363 57 1 -0.000000774 0.000001349 0.000000424 58 1 0.000000040 0.000000337 0.000001417 59 17 -0.000024761 -0.000120719 -0.000009822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852543 RMS 0.000199221 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 = 0.18783 NET REACTION COORDINATE UP TO THIS POINT = 3.85981 # 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 4.649909 -1.164707 0.981714 2 6 0 1.779472 0.697337 0.349659 3 6 0 2.430015 0.749371 -0.823095 4 6 0 2.555395 -0.496670 -1.664023 5 6 0 3.918677 -1.214104 -1.477227 6 6 0 4.047933 -1.753857 -0.080852 7 1 0 1.317613 -0.255443 0.614218 8 1 0 1.755010 -1.201639 -1.417579 9 1 0 2.448018 -0.252308 -2.726858 10 1 0 3.969127 -2.032703 -2.206962 11 1 0 4.728147 -0.518968 -1.721270 12 1 0 3.409006 -2.612677 0.140074 13 6 0 4.478868 -1.720470 2.366515 14 1 0 3.901598 -2.647602 2.378442 15 1 0 5.441610 -1.889209 2.862354 16 1 0 3.947219 -0.989719 2.986113 17 6 0 5.465820 0.091460 0.900189 18 1 0 4.909125 0.907179 1.373742 19 1 0 6.403653 -0.006613 1.457758 20 1 0 5.688936 0.404676 -0.118928 21 6 0 3.075385 1.978995 -1.396974 22 1 0 2.522840 2.315575 -2.281748 23 1 0 3.108353 2.812587 -0.695547 24 1 0 4.101833 1.781895 -1.729158 25 6 0 1.560689 1.787705 1.351524 26 1 0 1.872472 1.425404 2.340148 27 1 0 2.182360 2.660376 1.134403 28 6 0 0.080615 2.218064 1.456934 29 1 0 -0.530195 1.335866 1.667140 30 1 0 -0.017638 2.875818 2.329012 31 6 0 -1.237315 2.413653 -0.682037 32 1 0 -1.540381 3.056222 -1.509581 33 6 0 -0.421613 2.950275 0.238176 34 6 0 0.045510 4.375344 0.111601 35 1 0 1.138938 4.450025 0.102188 36 1 0 -0.326614 4.842534 -0.802291 37 1 0 -0.299296 4.974711 0.962154 38 6 0 -1.841061 1.042313 -0.709875 39 1 0 -1.423878 0.400070 0.070691 40 7 0 6.463403 -3.381943 -0.486823 41 1 0 6.069421 -4.182021 -0.982029 42 1 0 7.105209 -2.888916 -1.107689 43 1 0 6.975725 -3.713981 0.330299 44 1 0 5.663752 -2.714052 -0.178787 45 1 0 -1.590949 0.568321 -1.667393 46 6 0 -3.373474 1.092369 -0.553131 47 1 0 -3.611755 1.567895 0.402887 48 1 0 -3.783586 1.743488 -1.336823 49 6 0 -4.045520 -0.255192 -0.633804 50 6 0 -4.005053 -0.925874 -1.977835 51 1 0 -2.985537 -1.225514 -2.244572 52 1 0 -4.637378 -1.811533 -2.036693 53 1 0 -4.340781 -0.229276 -2.753294 54 6 0 -4.642853 -0.765306 0.455722 55 1 0 -4.645373 -0.169744 1.366309 56 6 0 -5.345996 -2.069603 0.561362 57 1 0 -5.045296 -2.612217 1.458377 58 1 0 -5.198382 -2.713457 -0.302970 59 17 0 -7.139960 -1.844433 0.726259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3002531 0.0822965 0.0724347 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.9629496022 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000115 -0.000040 0.000011 Rot= 1.000000 -0.000001 -0.000003 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95806608 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 0.10965943D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239322 -0.000244361 -0.000011667 2 6 -0.000071877 0.000162089 0.000045595 3 6 -0.000051357 0.000048260 0.000039995 4 6 -0.000062257 -0.000006332 0.000160332 5 6 -0.000030318 0.000015142 0.000084290 6 6 0.000047448 -0.000067180 0.000013593 7 1 -0.000003506 0.000008321 -0.000002207 8 1 -0.000010152 0.000001775 0.000006919 9 1 -0.000002409 0.000002830 -0.000014933 10 1 -0.000001957 0.000003265 0.000009288 11 1 -0.000005771 -0.000000542 0.000002515 12 1 0.000000125 0.000006785 0.000009895 13 6 0.000459856 -0.000639955 0.000191436 14 1 0.000160409 0.000164822 0.000021555 15 1 -0.000173293 0.000001639 -0.000051834 16 1 0.000119633 -0.000200609 -0.000173775 17 6 0.000114189 -0.000181762 0.000436327 18 1 0.000137174 -0.000172627 -0.000025498 19 1 -0.000138885 -0.000059858 -0.000111519 20 1 0.000118161 0.000038645 -0.000239804 21 6 0.000059177 0.000140901 -0.000219419 22 1 0.000142640 -0.000076064 0.000242849 23 1 -0.000003409 -0.000142772 -0.000143149 24 1 -0.000210083 0.000067014 0.000053145 25 6 -0.000103530 0.000263794 -0.000067861 26 1 -0.000001493 0.000008554 -0.000004747 27 1 -0.000008551 0.000005382 -0.000002233 28 6 -0.000121813 0.000208418 -0.000070130 29 1 -0.000004248 0.000006994 -0.000000486 30 1 -0.000004098 0.000007958 -0.000000890 31 6 -0.000160353 0.000138369 -0.000055741 32 1 -0.000005738 0.000002995 0.000000765 33 6 -0.000167940 0.000175889 -0.000069780 34 6 -0.000259718 0.000205639 -0.000074670 35 1 -0.000006700 0.000010336 -0.000002238 36 1 -0.000007939 0.000004146 -0.000001024 37 1 -0.000008202 0.000005529 -0.000002684 38 6 -0.000098697 0.000112666 -0.000044910 39 1 -0.000001526 0.000004681 -0.000001040 40 7 0.000293220 0.000035613 0.000069579 41 1 0.000014618 -0.000002368 0.000000147 42 1 0.000009488 -0.000002901 0.000006568 43 1 0.000018255 -0.000003645 0.000005914 44 1 0.000004639 -0.000002878 -0.000000274 45 1 -0.000002085 0.000004645 -0.000000658 46 6 -0.000099089 0.000044265 -0.000034085 47 1 -0.000003516 0.000001353 -0.000000689 48 1 -0.000002820 -0.000000895 0.000000274 49 6 -0.000042141 0.000015338 -0.000006398 50 6 -0.000000146 -0.000019310 0.000013993 51 1 0.000001555 0.000000128 0.000001329 52 1 0.000000526 -0.000001486 0.000001462 53 1 0.000000372 -0.000000837 -0.000000095 54 6 -0.000038807 0.000021391 0.000000239 55 1 -0.000002025 0.000000342 -0.000000966 56 6 -0.000000063 0.000003012 0.000023899 57 1 0.000000605 0.000001139 0.000000928 58 1 0.000001552 -0.000000209 0.000001792 59 17 -0.000026454 -0.000123472 -0.000009219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639955 RMS 0.000111535 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 = 0.19210 NET REACTION COORDINATE UP TO THIS POINT = 4.05191 # 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 4.654897 -1.171193 0.981929 2 6 0 1.777729 0.701075 0.350506 3 6 0 2.429265 0.750503 -0.821828 4 6 0 2.554041 -0.496896 -1.660867 5 6 0 3.917694 -1.213867 -1.475586 6 6 0 4.049006 -1.756160 -0.080453 7 1 0 1.315548 -0.251140 0.616596 8 1 0 1.754013 -1.201639 -1.412546 9 1 0 2.445173 -0.253862 -2.723918 10 1 0 3.968063 -2.031545 -2.206354 11 1 0 4.726640 -0.518098 -1.719443 12 1 0 3.410673 -2.615593 0.139714 13 6 0 4.488858 -1.732378 2.365514 14 1 0 3.913785 -2.659978 2.376167 15 1 0 5.452465 -1.901310 2.858083 16 1 0 3.957759 -1.005471 2.988566 17 6 0 5.471757 0.084365 0.902050 18 1 0 4.919319 0.898766 1.381464 19 1 0 6.411291 -0.018679 1.455094 20 1 0 5.693027 0.400866 -0.117512 21 6 0 3.074984 1.978998 -1.397865 22 1 0 2.522625 2.314181 -2.282475 23 1 0 3.108009 2.813403 -0.698019 24 1 0 4.100983 1.781616 -1.729617 25 6 0 1.558201 1.793486 1.350058 26 1 0 1.870585 1.433261 2.339256 27 1 0 2.179232 2.666126 1.131115 28 6 0 0.077780 2.222873 1.455315 29 1 0 -0.532306 1.340279 1.666039 30 1 0 -0.020748 2.880805 2.327227 31 6 0 -1.241051 2.416918 -0.683334 32 1 0 -1.545001 3.059116 -1.510827 33 6 0 -0.425574 2.954417 0.236576 34 6 0 0.039969 4.379991 0.109848 35 1 0 1.133347 4.455691 0.100338 36 1 0 -0.332678 4.846741 -0.804037 37 1 0 -0.305275 4.978993 0.960470 38 6 0 -1.843354 1.044931 -0.710883 39 1 0 -1.425315 0.403263 0.069712 40 7 0 6.469112 -3.381532 -0.485608 41 1 0 6.076565 -4.182065 -0.981251 42 1 0 7.110754 -2.887639 -1.105925 43 1 0 6.981250 -3.713083 0.331820 44 1 0 5.668297 -2.714828 -0.178116 45 1 0 -1.592884 0.571027 -1.668353 46 6 0 -3.375779 1.093419 -0.553844 47 1 0 -3.614323 1.569014 0.402074 48 1 0 -3.786695 1.743875 -1.337662 49 6 0 -4.046557 -0.254809 -0.633927 50 6 0 -4.005103 -0.926253 -1.977550 51 1 0 -2.985316 -1.225618 -2.243571 52 1 0 -4.637035 -1.812208 -2.036223 53 1 0 -4.340704 -0.230238 -2.753589 54 6 0 -4.643771 -0.764810 0.455721 55 1 0 -4.646965 -0.168778 1.365995 56 6 0 -5.346002 -2.069555 0.561853 57 1 0 -5.045153 -2.611531 1.459204 58 1 0 -5.197744 -2.713727 -0.302133 59 17 0 -7.140176 -1.845519 0.726187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2997920 0.0822394 0.0723552 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1909.2881728989 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.49D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000148 -0.000072 0.000009 Rot= 1.000000 -0.000006 -0.000005 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95813047 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12006017D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256809 -0.000299188 0.000103823 2 6 -0.000059212 0.000145085 0.000025460 3 6 -0.000030798 0.000043929 0.000075689 4 6 -0.000059623 -0.000013175 0.000129161 5 6 -0.000026953 0.000000939 0.000059680 6 6 -0.000063346 -0.000124098 -0.000067153 7 1 -0.000005476 0.000014477 0.000005561 8 1 0.000000074 0.000004408 0.000010323 9 1 -0.000007155 -0.000006659 0.000014078 10 1 -0.000005573 0.000002119 -0.000000910 11 1 0.000003670 0.000008754 0.000010932 12 1 0.000001447 -0.000013694 -0.000012695 13 6 0.000510065 -0.000428017 -0.000329632 14 1 -0.000152319 -0.000268392 -0.000049722 15 1 0.000251762 -0.000011275 0.000101990 16 1 -0.000129081 0.000185668 0.000167415 17 6 0.000441681 -0.000357882 -0.000338693 18 1 -0.000063487 0.000118481 0.000037101 19 1 0.000112626 0.000016960 0.000064620 20 1 -0.000162869 -0.000078752 0.000371101 21 6 -0.000038182 -0.000065199 0.000061271 22 1 -0.000070508 0.000032902 -0.000114706 23 1 0.000006152 0.000053966 0.000046602 24 1 0.000079086 -0.000028258 -0.000032676 25 6 -0.000092365 0.000224097 -0.000057953 26 1 -0.000004640 0.000021301 -0.000003001 27 1 -0.000008662 0.000013778 -0.000010590 28 6 -0.000109263 0.000185620 -0.000063489 29 1 -0.000005749 0.000012273 -0.000002599 30 1 -0.000008104 0.000013364 -0.000005074 31 6 -0.000144419 0.000126150 -0.000050456 32 1 -0.000011982 0.000006956 -0.000002773 33 6 -0.000148709 0.000158510 -0.000065059 34 6 -0.000216258 0.000180701 -0.000071216 35 1 -0.000014916 0.000015315 -0.000005518 36 1 -0.000016227 0.000010263 -0.000004760 37 1 -0.000016088 0.000010842 -0.000005066 38 6 -0.000090754 0.000103115 -0.000039102 39 1 -0.000004396 0.000008945 -0.000003286 40 7 0.000230689 0.000028158 0.000053606 41 1 0.000018561 0.000000479 0.000002416 42 1 0.000018728 0.000011771 -0.000000752 43 1 0.000016500 0.000001031 0.000011469 44 1 0.000034730 -0.000019509 -0.000005069 45 1 -0.000005283 0.000006945 -0.000002533 46 6 -0.000090865 0.000042541 -0.000028599 47 1 -0.000006956 0.000002901 -0.000002382 48 1 -0.000007846 0.000000365 -0.000001877 49 6 -0.000040574 0.000016987 -0.000005190 50 6 -0.000001267 -0.000013795 0.000011762 51 1 -0.000000105 0.000000211 0.000002797 52 1 0.000001317 -0.000001482 0.000001458 53 1 0.000000372 -0.000003046 -0.000000508 54 6 -0.000037400 0.000020644 -0.000000022 55 1 -0.000004674 0.000002305 -0.000001463 56 6 0.000000122 0.000003081 0.000019794 57 1 -0.000000125 0.000002337 0.000001954 58 1 0.000001589 -0.000000261 0.000002715 59 17 -0.000023771 -0.000125991 -0.000008252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510065 RMS 0.000110025 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 = 0.19427 NET REACTION COORDINATE UP TO THIS POINT = 4.24618 # 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 4.660923 -1.178483 0.982258 2 6 0 1.776052 0.704770 0.351661 3 6 0 2.428580 0.751593 -0.820193 4 6 0 2.552714 -0.497119 -1.657503 5 6 0 3.916792 -1.213565 -1.474008 6 6 0 4.049576 -1.758483 -0.080131 7 1 0 1.313578 -0.246834 0.619453 8 1 0 1.753213 -1.201719 -1.407088 9 1 0 2.441943 -0.255399 -2.720654 10 1 0 3.967093 -2.030137 -2.206039 11 1 0 4.725337 -0.517086 -1.717223 12 1 0 3.411481 -2.618340 0.138991 13 6 0 4.498771 -1.744109 2.364345 14 1 0 3.920790 -2.670921 2.373485 15 1 0 5.464189 -1.916240 2.853349 16 1 0 3.971201 -1.017546 2.992093 17 6 0 5.477696 0.077413 0.903763 18 1 0 4.926247 0.889975 1.388888 19 1 0 6.420435 -0.025745 1.451924 20 1 0 5.691227 0.398801 -0.114681 21 6 0 3.074694 1.978881 -1.398420 22 1 0 2.522667 2.312503 -2.284130 23 1 0 3.107884 2.814642 -0.700135 24 1 0 4.100793 1.780540 -1.729611 25 6 0 1.555759 1.799364 1.348700 26 1 0 1.868808 1.441614 2.338588 27 1 0 2.176001 2.672017 1.127606 28 6 0 0.074970 2.227701 1.453651 29 1 0 -0.534425 1.344745 1.664902 30 1 0 -0.023973 2.885938 2.325287 31 6 0 -1.244767 2.420156 -0.684694 32 1 0 -1.549666 3.062004 -1.512110 33 6 0 -0.429417 2.958498 0.234845 34 6 0 0.034493 4.384597 0.107879 35 1 0 1.127792 4.461485 0.098147 36 1 0 -0.338863 4.850848 -0.805971 37 1 0 -0.311247 4.983266 0.958536 38 6 0 -1.845724 1.047571 -0.711920 39 1 0 -1.426872 0.406470 0.068708 40 7 0 6.474787 -3.381235 -0.484670 41 1 0 6.083734 -4.182080 -0.981008 42 1 0 7.116190 -2.886065 -1.104262 43 1 0 6.986781 -3.712473 0.332988 44 1 0 5.673090 -2.716009 -0.177419 45 1 0 -1.594954 0.573745 -1.669351 46 6 0 -3.378164 1.094546 -0.554606 47 1 0 -3.617023 1.570258 0.401174 48 1 0 -3.789889 1.744289 -1.338596 49 6 0 -4.047650 -0.254364 -0.634070 50 6 0 -4.005148 -0.926624 -1.977258 51 1 0 -2.985084 -1.225742 -2.242492 52 1 0 -4.636686 -1.812874 -2.035731 53 1 0 -4.340580 -0.231240 -2.753935 54 6 0 -4.644766 -0.764237 0.455692 55 1 0 -4.648742 -0.167680 1.365619 56 6 0 -5.345997 -2.069476 0.562354 57 1 0 -5.044982 -2.610736 1.460081 58 1 0 -5.197028 -2.714004 -0.301246 59 17 0 -7.140393 -1.846702 0.726093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2993318 0.0821822 0.0722752 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1908.6004062654 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.50D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000101 -0.000024 0.000007 Rot= 1.000000 -0.000002 -0.000005 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95819072 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13071456D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041202 -0.000264294 -0.000214867 2 6 -0.000059899 0.000133934 0.000051371 3 6 -0.000023266 0.000041400 0.000045946 4 6 -0.000050221 -0.000004181 0.000127052 5 6 -0.000040598 0.000022637 0.000071681 6 6 0.000220489 -0.000009578 0.000222625 7 1 -0.000005432 0.000014867 0.000004968 8 1 -0.000002058 0.000000636 0.000014810 9 1 -0.000009105 -0.000000973 0.000002379 10 1 0.000000350 0.000004782 0.000006560 11 1 -0.000011896 -0.000004851 0.000001072 12 1 0.000000931 0.000001218 0.000008934 13 6 0.000209503 -0.000539031 0.000079157 14 1 0.000219343 0.000178871 0.000026711 15 1 -0.000043556 -0.000050853 -0.000028664 16 1 0.000081248 -0.000162676 -0.000089410 17 6 -0.000017039 -0.000143145 0.000491921 18 1 0.000138230 -0.000207440 -0.000021550 19 1 -0.000082272 -0.000061842 -0.000089429 20 1 0.000180889 0.000063877 -0.000340901 21 6 -0.000029834 -0.000029570 -0.000054958 22 1 -0.000004013 -0.000008214 0.000020863 23 1 -0.000003775 0.000030171 0.000020036 24 1 0.000030611 -0.000008862 -0.000008605 25 6 -0.000084320 0.000215378 -0.000048645 26 1 -0.000005420 0.000023204 -0.000006251 27 1 -0.000011794 0.000011205 -0.000008100 28 6 -0.000102484 0.000176257 -0.000060396 29 1 -0.000005375 0.000012912 -0.000002770 30 1 -0.000008456 0.000013775 -0.000004781 31 6 -0.000134942 0.000117495 -0.000049697 32 1 -0.000011978 0.000006911 -0.000002449 33 6 -0.000137982 0.000149496 -0.000064069 34 6 -0.000198173 0.000166664 -0.000073959 35 1 -0.000016587 0.000015800 -0.000005795 36 1 -0.000015891 0.000010004 -0.000004437 37 1 -0.000015949 0.000011172 -0.000005615 38 6 -0.000087544 0.000096646 -0.000036847 39 1 -0.000004454 0.000008810 -0.000002661 40 7 0.000292800 -0.000020991 0.000010236 41 1 0.000022914 0.000002524 0.000002001 42 1 0.000008501 -0.000002813 0.000011826 43 1 0.000016507 0.000000917 0.000000256 44 1 -0.000026914 0.000028855 0.000014564 45 1 -0.000005471 0.000007223 -0.000002470 46 6 -0.000088131 0.000042362 -0.000028305 47 1 -0.000007326 0.000003209 -0.000002522 48 1 -0.000007731 0.000000393 -0.000001727 49 6 -0.000040395 0.000018062 -0.000005349 50 6 -0.000001816 -0.000011664 0.000011625 51 1 0.000000215 0.000000298 0.000002871 52 1 0.000001431 -0.000001346 0.000001773 53 1 0.000000432 -0.000003120 -0.000000296 54 6 -0.000037729 0.000022609 0.000000235 55 1 -0.000004941 0.000002088 -0.000001958 56 6 0.000000196 0.000004134 0.000019395 57 1 0.000000107 0.000002656 0.000001804 58 1 0.000001947 0.000000003 0.000003141 59 17 -0.000023078 -0.000128012 -0.000008331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539031 RMS 0.000096267 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 = 0.19452 NET REACTION COORDINATE UP TO THIS POINT = 4.44071 # 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 4.664773 -1.184378 0.982091 2 6 0 1.774536 0.708448 0.353058 3 6 0 2.428117 0.752489 -0.818364 4 6 0 2.551471 -0.497627 -1.653723 5 6 0 3.916050 -1.213522 -1.472413 6 6 0 4.051492 -1.761277 -0.079844 7 1 0 1.311596 -0.242444 0.622581 8 1 0 1.752604 -1.202072 -1.400844 9 1 0 2.438498 -0.257354 -2.716990 10 1 0 3.966133 -2.028967 -2.205698 11 1 0 4.723892 -0.516274 -1.715579 12 1 0 3.414253 -2.622014 0.138384 13 6 0 4.508339 -1.755829 2.362981 14 1 0 3.936560 -2.684994 2.370693 15 1 0 5.475801 -1.926059 2.848299 16 1 0 3.979085 -1.035336 2.995507 17 6 0 5.482904 0.070666 0.905653 18 1 0 4.936407 0.881542 1.397549 19 1 0 6.427482 -0.038487 1.449093 20 1 0 5.695177 0.395966 -0.113151 21 6 0 3.074562 1.978563 -1.398838 22 1 0 2.522857 2.310216 -2.285510 23 1 0 3.107134 2.815901 -0.702176 24 1 0 4.101045 1.779653 -1.728920 25 6 0 1.553375 1.805386 1.347386 26 1 0 1.867118 1.450390 2.338035 27 1 0 2.172709 2.678080 1.123982 28 6 0 0.072197 2.232623 1.451951 29 1 0 -0.536539 1.349344 1.663776 30 1 0 -0.027210 2.891262 2.323238 31 6 0 -1.248496 2.423407 -0.686073 32 1 0 -1.554429 3.064914 -1.513378 33 6 0 -0.433215 2.962605 0.233036 34 6 0 0.028909 4.389278 0.105785 35 1 0 1.122101 4.467607 0.095924 36 1 0 -0.345190 4.854919 -0.808082 37 1 0 -0.317564 4.987639 0.956371 38 6 0 -1.848162 1.050257 -0.712926 39 1 0 -1.428545 0.409743 0.067772 40 7 0 6.480791 -3.380968 -0.484103 41 1 0 6.091711 -4.182324 -0.981183 42 1 0 7.122121 -2.884543 -1.102739 43 1 0 6.992431 -3.711645 0.333996 44 1 0 5.677483 -2.716981 -0.177483 45 1 0 -1.597106 0.576481 -1.670305 46 6 0 -3.380623 1.095767 -0.555388 47 1 0 -3.619853 1.571653 0.400215 48 1 0 -3.793132 1.744749 -1.339602 49 6 0 -4.048795 -0.253834 -0.634197 50 6 0 -4.005193 -0.926950 -1.976923 51 1 0 -2.984813 -1.225679 -2.241391 52 1 0 -4.636200 -1.813600 -2.035134 53 1 0 -4.340590 -0.232283 -2.754256 54 6 0 -4.645827 -0.763559 0.455680 55 1 0 -4.650663 -0.166431 1.365227 56 6 0 -5.345984 -2.069327 0.562915 57 1 0 -5.044787 -2.609796 1.461058 58 1 0 -5.196233 -2.714250 -0.300254 59 17 0 -7.140613 -1.847918 0.726011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2988747 0.0821253 0.0721948 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.9335548363 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000161 -0.000075 0.000008 Rot= 1.000000 -0.000006 -0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95824596 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 0.13343495D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472481 -0.000168342 0.000509418 2 6 -0.000044985 0.000133826 0.000029287 3 6 -0.000035259 0.000032764 0.000099464 4 6 -0.000047972 -0.000022726 0.000146523 5 6 -0.000008143 -0.000025623 0.000044381 6 6 -0.000295097 -0.000237861 -0.000383442 7 1 -0.000001237 0.000009745 0.000007142 8 1 -0.000004756 -0.000000020 0.000012899 9 1 -0.000005667 -0.000005959 0.000004696 10 1 -0.000005139 0.000004102 -0.000001633 11 1 0.000007853 0.000008643 0.000009170 12 1 0.000012833 -0.000015813 -0.000020568 13 6 0.000725318 -0.000085235 -0.000160477 14 1 -0.000370319 -0.000493506 -0.000090082 15 1 0.000078298 0.000065117 0.000022162 16 1 -0.000009253 0.000086601 0.000014036 17 6 0.000449491 -0.000314565 -0.000381843 18 1 -0.000082813 0.000166853 0.000040155 19 1 0.000065819 0.000024456 0.000040403 20 1 -0.000192510 -0.000104261 0.000433103 21 6 0.000025685 0.000029066 0.000000755 22 1 0.000024248 -0.000009374 0.000015261 23 1 0.000006798 -0.000052041 -0.000048528 24 1 -0.000055309 0.000014108 0.000011201 25 6 -0.000079785 0.000212684 -0.000046066 26 1 -0.000004308 0.000017694 -0.000004153 27 1 -0.000008176 0.000007639 -0.000006262 28 6 -0.000096188 0.000174880 -0.000060193 29 1 -0.000003296 0.000008371 -0.000001968 30 1 -0.000006329 0.000009668 -0.000003964 31 6 -0.000130785 0.000113754 -0.000050170 32 1 -0.000008035 0.000004236 -0.000001512 33 6 -0.000131768 0.000144453 -0.000065264 34 6 -0.000196817 0.000163961 -0.000077167 35 1 -0.000012242 0.000010791 -0.000004783 36 1 -0.000010224 0.000005869 -0.000003404 37 1 -0.000010222 0.000005962 -0.000005600 38 6 -0.000086558 0.000093063 -0.000035577 39 1 -0.000002683 0.000005632 -0.000001547 40 7 0.000160948 0.000071800 0.000045831 41 1 0.000016425 0.000009419 0.000002358 42 1 0.000013382 0.000006602 -0.000002753 43 1 0.000009497 0.000001014 0.000007495 44 1 0.000081890 -0.000066076 -0.000029247 45 1 -0.000003437 0.000004359 -0.000001605 46 6 -0.000087692 0.000042957 -0.000029536 47 1 -0.000005097 0.000002301 -0.000002191 48 1 -0.000005205 0.000000324 -0.000001644 49 6 -0.000041060 0.000019370 -0.000005270 50 6 -0.000001607 -0.000013107 0.000011545 51 1 -0.000000637 0.000000546 0.000002329 52 1 0.000001896 0.000000002 0.000001459 53 1 0.000000833 -0.000003071 0.000000429 54 6 -0.000038918 0.000024804 0.000000218 55 1 -0.000003626 0.000001688 -0.000001722 56 6 0.000001246 0.000006219 0.000021266 57 1 0.000000154 0.000002345 0.000001471 58 1 0.000001772 0.000000141 0.000002646 59 17 -0.000023717 -0.000130251 -0.000008930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725318 RMS 0.000128169 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 = 0.19439 NET REACTION COORDINATE UP TO THIS POINT = 4.63509 # 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 4.671884 -1.191976 0.982783 2 6 0 1.772886 0.712139 0.354464 3 6 0 2.427443 0.753521 -0.816444 4 6 0 2.549938 -0.497865 -1.650172 5 6 0 3.914994 -1.213140 -1.470892 6 6 0 4.051773 -1.763335 -0.079628 7 1 0 1.309570 -0.238092 0.625719 8 1 0 1.751672 -1.202180 -1.394965 9 1 0 2.434776 -0.258910 -2.713524 10 1 0 3.964959 -2.027518 -2.205389 11 1 0 4.722398 -0.515164 -1.713486 12 1 0 3.414960 -2.624585 0.137604 13 6 0 4.517680 -1.767100 2.361787 14 1 0 3.939591 -2.694893 2.367052 15 1 0 5.485196 -1.940744 2.845540 16 1 0 3.992016 -1.045275 2.995831 17 6 0 5.489323 0.063727 0.907457 18 1 0 4.943584 0.873008 1.404462 19 1 0 6.436976 -0.045068 1.445939 20 1 0 5.693938 0.393195 -0.110340 21 6 0 3.074586 1.978318 -1.398971 22 1 0 2.522559 2.309673 -2.285359 23 1 0 3.108971 2.816113 -0.703389 24 1 0 4.100288 1.778105 -1.729930 25 6 0 1.550967 1.811324 1.346189 26 1 0 1.865284 1.458931 2.337584 27 1 0 2.169485 2.684012 1.120572 28 6 0 0.069406 2.237493 1.450271 29 1 0 -0.538628 1.353854 1.662666 30 1 0 -0.030524 2.896533 2.321197 31 6 0 -1.252154 2.426490 -0.687511 32 1 0 -1.558970 3.067580 -1.514810 33 6 0 -0.436957 2.966574 0.231166 34 6 0 0.023627 4.393715 0.103478 35 1 0 1.116736 4.473163 0.093336 36 1 0 -0.351180 4.858758 -0.810401 37 1 0 -0.323267 4.991866 0.954032 38 6 0 -1.850596 1.052797 -0.713909 39 1 0 -1.430285 0.412913 0.066940 40 7 0 6.486442 -3.380651 -0.483736 41 1 0 6.098758 -4.181978 -0.981934 42 1 0 7.127799 -2.882900 -1.101315 43 1 0 6.997670 -3.711505 0.334555 44 1 0 5.682616 -2.718294 -0.177220 45 1 0 -1.599194 0.578954 -1.671167 46 6 0 -3.383085 1.096942 -0.556244 47 1 0 -3.622683 1.573050 0.399155 48 1 0 -3.796274 1.745161 -1.340735 49 6 0 -4.050007 -0.253318 -0.634367 50 6 0 -4.005288 -0.927342 -1.976607 51 1 0 -2.984613 -1.225812 -2.240229 52 1 0 -4.635873 -1.814306 -2.034581 53 1 0 -4.340501 -0.233369 -2.754635 54 6 0 -4.646965 -0.762856 0.455641 55 1 0 -4.652634 -0.165140 1.364796 56 6 0 -5.345995 -2.069177 0.563488 57 1 0 -5.044599 -2.608809 1.462067 58 1 0 -5.195407 -2.714515 -0.299227 59 17 0 -7.140883 -1.849252 0.725895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2984309 0.0820668 0.0721144 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1907.2542178301 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.51D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000073 -0.000007 -0.000010 Rot= 1.000000 -0.000001 -0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95829714 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 0.13163087D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256841 -0.000341220 -0.000735360 2 6 -0.000056226 0.000122910 0.000072562 3 6 -0.000003056 0.000031004 0.000036480 4 6 -0.000057387 -0.000001031 0.000121063 5 6 -0.000040771 0.000037049 0.000077414 6 6 0.000516464 0.000114444 0.000561784 7 1 -0.000004596 0.000013716 0.000002895 8 1 0.000003257 0.000002337 0.000009436 9 1 -0.000008563 0.000001313 0.000008697 10 1 0.000000408 0.000002345 0.000005803 11 1 -0.000009718 -0.000003034 0.000000520 12 1 -0.000010362 0.000006641 0.000015485 13 6 -0.000281730 -0.000965928 -0.000125269 14 1 0.000585885 0.000614676 0.000108281 15 1 0.000081476 -0.000147727 0.000009036 16 1 -0.000049281 -0.000029085 0.000162084 17 6 0.000005399 -0.000122525 0.000404828 18 1 0.000136060 -0.000231252 -0.000047378 19 1 -0.000048131 -0.000034154 -0.000054690 20 1 0.000150256 0.000066797 -0.000275764 21 6 -0.000029148 -0.000097317 0.000007545 22 1 -0.000052747 0.000012226 -0.000062824 23 1 -0.000004389 0.000094538 0.000077727 24 1 0.000085405 -0.000032508 -0.000018780 25 6 -0.000074482 0.000201785 -0.000039106 26 1 -0.000004480 0.000017239 -0.000006240 27 1 -0.000008124 0.000006914 -0.000005267 28 6 -0.000094411 0.000165023 -0.000056563 29 1 -0.000003281 0.000010537 -0.000002175 30 1 -0.000005986 0.000009899 -0.000003679 31 6 -0.000120773 0.000104032 -0.000046851 32 1 -0.000008078 0.000004407 -0.000002130 33 6 -0.000124380 0.000134522 -0.000065587 34 6 -0.000177142 0.000150236 -0.000080876 35 1 -0.000010544 0.000010543 -0.000004873 36 1 -0.000011204 0.000006976 -0.000003963 37 1 -0.000011583 0.000009293 -0.000003653 38 6 -0.000080952 0.000087583 -0.000031297 39 1 -0.000004671 0.000006841 -0.000002077 40 7 0.000338856 -0.000071763 -0.000040146 41 1 0.000013903 -0.000004789 -0.000003003 42 1 0.000005476 0.000000582 0.000009725 43 1 0.000015102 -0.000003956 -0.000000584 44 1 -0.000084332 0.000078744 0.000035733 45 1 -0.000004063 0.000005004 -0.000001046 46 6 -0.000082622 0.000041306 -0.000029005 47 1 -0.000005761 0.000002533 -0.000002315 48 1 -0.000005375 0.000000341 -0.000001683 49 6 -0.000039654 0.000019253 -0.000005735 50 6 -0.000001369 -0.000010471 0.000012774 51 1 -0.000000127 0.000000191 0.000002246 52 1 0.000000493 -0.000001352 0.000001486 53 1 0.000000148 -0.000002398 -0.000000292 54 6 -0.000038418 0.000025867 0.000000241 55 1 -0.000004090 0.000001576 -0.000001814 56 6 0.000000691 0.000007141 0.000021203 57 1 -0.000000588 0.000002775 0.000001053 58 1 0.000001236 0.000000841 0.000003234 59 17 -0.000021078 -0.000131465 -0.000009309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965928 RMS 0.000150217 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 = 0.19296 NET REACTION COORDINATE UP TO THIS POINT = 4.82806 # 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 4.673699 -1.196805 0.982132 2 6 0 1.771588 0.715662 0.356205 3 6 0 2.427209 0.754204 -0.814295 4 6 0 2.548880 -0.498570 -1.646009 5 6 0 3.914597 -1.213251 -1.469267 6 6 0 4.054371 -1.766518 -0.079333 7 1 0 1.307628 -0.233732 0.629225 8 1 0 1.751398 -1.202778 -1.388062 9 1 0 2.431169 -0.261086 -2.709417 10 1 0 3.964260 -2.026303 -2.205220 11 1 0 4.721189 -0.514353 -1.711759 12 1 0 3.418440 -2.628752 0.136844 13 6 0 4.527164 -1.778799 2.360327 14 1 0 3.961035 -2.710243 2.365258 15 1 0 5.499299 -1.949866 2.837696 16 1 0 3.999565 -1.065620 3.004145 17 6 0 5.492768 0.057974 0.909144 18 1 0 4.952236 0.864883 1.414010 19 1 0 6.442784 -0.056735 1.442212 20 1 0 5.694604 0.392508 -0.108426 21 6 0 3.074748 1.977695 -1.399122 22 1 0 2.523629 2.306215 -2.287617 23 1 0 3.107531 2.817795 -0.705551 24 1 0 4.101383 1.776815 -1.727955 25 6 0 1.548772 1.817277 1.345079 26 1 0 1.863802 1.467928 2.337296 27 1 0 2.166232 2.690064 1.116967 28 6 0 0.066817 2.242327 1.448648 29 1 0 -0.540672 1.358481 1.661699 30 1 0 -0.033671 2.901993 2.319052 31 6 0 -1.255616 2.429478 -0.688878 32 1 0 -1.563494 3.070200 -1.516091 33 6 0 -0.440426 2.970439 0.229297 34 6 0 0.018312 4.398165 0.101130 35 1 0 1.111278 4.479286 0.090774 36 1 0 -0.357391 4.862432 -0.812809 37 1 0 -0.329452 4.996158 0.951470 38 6 0 -1.852952 1.055319 -0.714772 39 1 0 -1.432103 0.416092 0.066301 40 7 0 6.492486 -3.380437 -0.483764 41 1 0 6.107090 -4.181900 -0.983542 42 1 0 7.133935 -2.880778 -1.099717 43 1 0 7.003198 -3.711378 0.334817 44 1 0 5.686703 -2.719363 -0.177614 45 1 0 -1.601242 0.581381 -1.671898 46 6 0 -3.385479 1.098207 -0.557121 47 1 0 -3.625617 1.574661 0.397973 48 1 0 -3.799303 1.745562 -1.342008 49 6 0 -4.051144 -0.252715 -0.634518 50 6 0 -4.005297 -0.927685 -1.976244 51 1 0 -2.984305 -1.225783 -2.239053 52 1 0 -4.635343 -1.815059 -2.033885 53 1 0 -4.340475 -0.234504 -2.754991 54 6 0 -4.648072 -0.762021 0.455612 55 1 0 -4.654725 -0.163630 1.364318 56 6 0 -5.345970 -2.068887 0.564125 57 1 0 -5.044428 -2.607581 1.463219 58 1 0 -5.194492 -2.714727 -0.298056 59 17 0 -7.141098 -1.850398 0.725759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2979961 0.0820139 0.0720382 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1906.6352933596 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.52D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000190 -0.000085 0.000021 Rot= 1.000000 -0.000007 -0.000006 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95833938 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.13016232D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826444 -0.000024436 0.001248050 2 6 -0.000036399 0.000141846 0.000026780 3 6 -0.000043406 0.000033827 0.000133229 4 6 -0.000035726 -0.000046002 0.000164935 5 6 -0.000013838 -0.000040584 0.000025692 6 6 -0.000655471 -0.000416121 -0.000833672 7 1 0.000006713 -0.000005201 0.000003365 8 1 0.000001829 -0.000001855 0.000003602 9 1 0.000002549 -0.000008070 0.000000381 10 1 0.000001056 0.000003017 -0.000003250 11 1 0.000005901 -0.000000246 -0.000001951 12 1 0.000030209 -0.000015777 -0.000027402 13 6 0.001344006 0.000721054 0.000344699 14 1 -0.000900535 -0.001000609 -0.000180461 15 1 -0.000289122 0.000242908 -0.000139164 16 1 0.000298123 -0.000272915 -0.000507932 17 6 0.000300394 -0.000276484 -0.000158914 18 1 -0.000075259 0.000170323 0.000053081 19 1 -0.000017647 0.000004534 -0.000009417 20 1 -0.000119645 -0.000056959 0.000235353 21 6 0.000036402 0.000107690 -0.000061621 22 1 0.000101286 -0.000042204 0.000136330 23 1 0.000007234 -0.000143560 -0.000126657 24 1 -0.000127062 0.000049245 0.000043026 25 6 -0.000076953 0.000226766 -0.000045313 26 1 0.000001844 -0.000000141 -0.000001170 27 1 0.000000346 -0.000007301 0.000000687 28 6 -0.000092153 0.000184482 -0.000060475 29 1 0.000002633 -0.000004644 0.000001607 30 1 0.000002706 -0.000004179 0.000000040 31 6 -0.000129154 0.000109624 -0.000054595 32 1 0.000004072 -0.000003077 0.000002780 33 6 -0.000127773 0.000144513 -0.000072459 34 6 -0.000204838 0.000167201 -0.000094557 35 1 0.000000754 -0.000001943 0.000001089 36 1 0.000004956 -0.000005667 0.000002688 37 1 0.000003892 -0.000006239 -0.000001233 38 6 -0.000088777 0.000089182 -0.000033212 39 1 0.000002964 -0.000004261 0.000002327 40 7 0.000114681 0.000145393 0.000043815 41 1 -0.000000470 0.000014705 0.000000469 42 1 -0.000004339 -0.000002498 0.000000795 43 1 -0.000004799 0.000001386 0.000008612 44 1 0.000129595 -0.000119081 -0.000062475 45 1 0.000002748 -0.000002933 0.000001025 46 6 -0.000091704 0.000045759 -0.000035757 47 1 0.000002203 -0.000000924 -0.000000573 48 1 0.000003536 -0.000000747 0.000000117 49 6 -0.000043277 0.000020966 -0.000005631 50 6 0.000000103 -0.000018810 0.000014491 51 1 0.000000310 0.000000320 -0.000000478 52 1 0.000001195 0.000000668 0.000000491 53 1 0.000000764 -0.000000611 0.000001286 54 6 -0.000041942 0.000031720 0.000000643 55 1 0.000001396 -0.000000833 -0.000001040 56 6 0.000002779 0.000010807 0.000028552 57 1 0.000000087 0.000000596 -0.000000228 58 1 0.000000429 0.000000489 0.000000838 59 17 -0.000025852 -0.000134110 -0.000011237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344006 RMS 0.000229001 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 = 0.19177 NET REACTION COORDINATE UP TO THIS POINT = 5.01983 # 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 4.681540 -1.204371 0.983218 2 6 0 1.770043 0.719188 0.357762 3 6 0 2.426525 0.755071 -0.812251 4 6 0 2.547164 -0.498990 -1.642361 5 6 0 3.913344 -1.212857 -1.467887 6 6 0 4.054576 -1.768354 -0.079273 7 1 0 1.305778 -0.229568 0.632575 8 1 0 1.750506 -1.203151 -1.381693 9 1 0 2.426856 -0.262964 -2.705814 10 1 0 3.962933 -2.024973 -2.204902 11 1 0 4.719426 -0.513266 -1.710077 12 1 0 3.419994 -2.631739 0.135974 13 6 0 4.536325 -1.789408 2.359112 14 1 0 3.961533 -2.719870 2.360319 15 1 0 5.506359 -1.962100 2.836957 16 1 0 4.010462 -1.075099 2.999467 17 6 0 5.498922 0.051546 0.911392 18 1 0 4.959926 0.856459 1.422164 19 1 0 6.451877 -0.063963 1.439002 20 1 0 5.694371 0.390281 -0.105613 21 6 0 3.074830 1.977267 -1.399072 22 1 0 2.523625 2.305450 -2.287088 23 1 0 3.109191 2.817658 -0.706648 24 1 0 4.100750 1.775348 -1.728383 25 6 0 1.546537 1.823058 1.344015 26 1 0 1.862139 1.476374 2.336999 27 1 0 2.163226 2.695784 1.113649 28 6 0 0.064203 2.247056 1.447054 29 1 0 -0.542552 1.362839 1.660745 30 1 0 -0.036806 2.907176 2.317051 31 6 0 -1.259033 2.432224 -0.690304 32 1 0 -1.567669 3.072443 -1.517614 33 6 0 -0.443941 2.974139 0.227411 34 6 0 0.013306 4.402298 0.098655 35 1 0 1.106193 4.484539 0.088279 36 1 0 -0.362891 4.865798 -0.815457 37 1 0 -0.335069 5.000200 0.948800 38 6 0 -1.855288 1.057582 -0.715593 39 1 0 -1.433964 0.419079 0.065837 40 7 0 6.497861 -3.379826 -0.483997 41 1 0 6.114090 -4.180885 -0.985675 42 1 0 7.139996 -2.878720 -1.098053 43 1 0 7.007359 -3.711509 0.335033 44 1 0 5.691646 -2.720427 -0.178177 45 1 0 -1.603095 0.583347 -1.672451 46 6 0 -3.387868 1.099343 -0.558109 47 1 0 -3.628463 1.576193 0.396671 48 1 0 -3.802112 1.745879 -1.343447 49 6 0 -4.052412 -0.252175 -0.634738 50 6 0 -4.005451 -0.928134 -1.975933 51 1 0 -2.984131 -1.225809 -2.237968 52 1 0 -4.634933 -1.815932 -2.033236 53 1 0 -4.340623 -0.235737 -2.755381 54 6 0 -4.649299 -0.761186 0.455552 55 1 0 -4.656763 -0.162139 1.363819 56 6 0 -5.346057 -2.068603 0.564781 57 1 0 -5.044346 -2.606347 1.464389 58 1 0 -5.193664 -2.714947 -0.296864 59 17 0 -7.141463 -1.851666 0.725594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2975909 0.0819556 0.0719605 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.9990652428 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000051 -0.000006 -0.000030 Rot= 1.000000 -0.000002 -0.000005 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95838574 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 0.12763977D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404635 -0.000392275 -0.001059589 2 6 -0.000054881 0.000122978 0.000090269 3 6 -0.000004021 0.000021095 0.000042259 4 6 -0.000078158 -0.000001819 0.000143096 5 6 -0.000028479 0.000033627 0.000088934 6 6 0.000673955 0.000149110 0.000747899 7 1 -0.000001492 0.000008677 -0.000004619 8 1 -0.000002771 0.000005790 -0.000006231 9 1 -0.000002354 0.000007493 -0.000001277 10 1 -0.000003576 -0.000000415 0.000005890 11 1 -0.000000952 0.000004000 0.000004247 12 1 -0.000030742 0.000017715 0.000006208 13 6 -0.000559793 -0.001572759 -0.000725503 14 1 0.000784020 0.000860429 0.000145015 15 1 0.000355355 -0.000224460 0.000168085 16 1 -0.000361577 0.000457684 0.000657284 17 6 0.000217989 -0.000191916 0.000122192 18 1 0.000052911 -0.000118997 -0.000052409 19 1 0.000011550 0.000033392 -0.000007191 20 1 0.000004703 0.000014448 -0.000002471 21 6 0.000001778 -0.000115562 0.000050680 22 1 -0.000059507 0.000024845 -0.000099988 23 1 -0.000004828 0.000094393 0.000079019 24 1 0.000066433 -0.000029342 -0.000018539 25 6 -0.000067012 0.000210835 -0.000035715 26 1 -0.000003263 -0.000000573 -0.000010483 27 1 -0.000003045 -0.000004986 0.000001761 28 6 -0.000089809 0.000170215 -0.000056364 29 1 0.000001416 0.000003240 -0.000000649 30 1 -0.000000386 0.000000009 0.000000155 31 6 -0.000114669 0.000097240 -0.000046290 32 1 0.000000785 -0.000001313 -0.000000811 33 6 -0.000119708 0.000131126 -0.000069403 34 6 -0.000179133 0.000149510 -0.000090312 35 1 -0.000000632 -0.000003086 -0.000000834 36 1 0.000001814 0.000000023 -0.000000830 37 1 0.000001347 0.000000375 -0.000000706 38 6 -0.000077730 0.000082622 -0.000025578 39 1 -0.000002232 0.000001228 -0.000000792 40 7 0.000362707 -0.000086997 -0.000081556 41 1 0.000000100 0.000005741 0.000003536 42 1 -0.000000395 0.000003800 0.000001436 43 1 0.000007071 -0.000013410 0.000004096 44 1 -0.000103288 0.000092963 0.000043787 45 1 0.000000227 -0.000000103 0.000001401 46 6 -0.000081554 0.000041416 -0.000034967 47 1 -0.000000640 -0.000000846 -0.000000946 48 1 0.000000521 -0.000000566 -0.000000107 49 6 -0.000040062 0.000019610 -0.000006720 50 6 0.000000594 -0.000016483 0.000014259 51 1 -0.000002823 0.000000354 0.000000240 52 1 0.000000976 0.000001719 0.000000567 53 1 0.000000430 -0.000002320 0.000001364 54 6 -0.000040839 0.000031475 0.000000706 55 1 -0.000000376 -0.000001364 -0.000001196 56 6 0.000001757 0.000011977 0.000028414 57 1 -0.000001408 0.000001042 -0.000001248 58 1 -0.000000491 0.000001646 0.000002183 59 17 -0.000021178 -0.000134255 -0.000011656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572759 RMS 0.000223103 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 = 0.18728 NET REACTION COORDINATE UP TO THIS POINT = 5.20712 # 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 4.683467 -1.209256 0.982459 2 6 0 1.768674 0.722815 0.359756 3 6 0 2.426269 0.755740 -0.809806 4 6 0 2.545994 -0.499711 -1.637870 5 6 0 3.913030 -1.212931 -1.466225 6 6 0 4.057274 -1.771572 -0.079007 7 1 0 1.303566 -0.224981 0.636354 8 1 0 1.750108 -1.203724 -1.374363 9 1 0 2.422937 -0.265154 -2.701365 10 1 0 3.962124 -2.023580 -2.204839 11 1 0 4.718190 -0.512256 -1.708253 12 1 0 3.422686 -2.635315 0.134994 13 6 0 4.544318 -1.800972 2.357105 14 1 0 3.976822 -2.732242 2.358100 15 1 0 5.519341 -1.976583 2.828340 16 1 0 4.021650 -1.090824 3.010072 17 6 0 5.502787 0.045694 0.913205 18 1 0 4.968500 0.847793 1.432695 19 1 0 6.459197 -0.074157 1.433956 20 1 0 5.691826 0.390631 -0.102820 21 6 0 3.075304 1.976505 -1.398834 22 1 0 2.524915 2.302600 -2.288588 23 1 0 3.109093 2.818816 -0.708235 24 1 0 4.101667 1.773478 -1.726768 25 6 0 1.544336 1.829182 1.343050 26 1 0 1.860570 1.485616 2.336867 27 1 0 2.159946 2.701983 1.110112 28 6 0 0.061618 2.252098 1.445497 29 1 0 -0.544634 1.367750 1.660000 30 1 0 -0.039987 2.913050 2.314816 31 6 0 -1.262364 2.435008 -0.691715 32 1 0 -1.571963 3.074659 -1.519139 33 6 0 -0.447329 2.977963 0.225441 34 6 0 0.008198 4.406628 0.095895 35 1 0 1.100939 4.490405 0.085399 36 1 0 -0.368705 4.869134 -0.818477 37 1 0 -0.341099 5.004668 0.945584 38 6 0 -1.857587 1.059931 -0.716230 39 1 0 -1.436010 0.422322 0.065764 40 7 0 6.504187 -3.379484 -0.484599 41 1 0 6.122441 -4.179144 -0.990004 42 1 0 7.147553 -2.875751 -1.095277 43 1 0 7.011896 -3.713540 0.334570 44 1 0 5.696312 -2.721423 -0.178667 45 1 0 -1.604862 0.585256 -1.672724 46 6 0 -3.390249 1.100570 -0.559194 47 1 0 -3.631645 1.578041 0.395076 48 1 0 -3.804889 1.746035 -1.345230 49 6 0 -4.053549 -0.251610 -0.634918 50 6 0 -4.005431 -0.928699 -1.975501 51 1 0 -2.983772 -1.225871 -2.236756 52 1 0 -4.634226 -1.817022 -2.032293 53 1 0 -4.340754 -0.237282 -2.755749 54 6 0 -4.650439 -0.760243 0.455543 55 1 0 -4.658987 -0.160369 1.363257 56 6 0 -5.345971 -2.068238 0.565618 57 1 0 -5.044163 -2.604822 1.465888 58 1 0 -5.192534 -2.715249 -0.295335 59 17 0 -7.141645 -1.852880 0.725439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971717 0.0819043 0.0718857 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1905.3904968288 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000171 -0.000060 0.000024 Rot= 1.000000 -0.000005 -0.000006 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95842450 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 0.12558368D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763173 -0.000046119 0.001077556 2 6 -0.000038129 0.000149514 0.000040362 3 6 -0.000032608 0.000033045 0.000134483 4 6 -0.000037637 -0.000054314 0.000168724 5 6 -0.000030507 -0.000018500 0.000026187 6 6 -0.000570391 -0.000309139 -0.000784126 7 1 0.000012181 -0.000017578 -0.000004978 8 1 0.000019896 -0.000000949 -0.000010810 9 1 0.000014287 -0.000005256 0.000003360 10 1 0.000013312 -0.000000723 -0.000006874 11 1 0.000008872 -0.000009580 -0.000014090 12 1 0.000037299 -0.000007516 0.000002190 13 6 0.001189197 0.000885932 0.001024202 14 1 -0.000727606 -0.000652793 -0.000082248 15 1 -0.000590240 0.000264670 -0.000329390 16 1 0.000537286 -0.000796869 -0.000919023 17 6 0.000086190 -0.000195851 0.000132812 18 1 0.000003695 0.000044637 0.000013200 19 1 -0.000112356 -0.000033532 -0.000050548 20 1 0.000015234 0.000023875 -0.000050193 21 6 0.000011140 0.000042296 -0.000058501 22 1 0.000058841 -0.000033139 0.000099971 23 1 -0.000000840 -0.000074052 -0.000062162 24 1 -0.000048859 0.000026647 0.000028543 25 6 -0.000080343 0.000242084 -0.000044831 26 1 0.000010534 -0.000020125 0.000003316 27 1 0.000008937 -0.000022304 0.000008577 28 6 -0.000094464 0.000198589 -0.000060481 29 1 0.000007773 -0.000016253 0.000005288 30 1 0.000012732 -0.000018569 0.000004012 31 6 -0.000126700 0.000103073 -0.000058292 32 1 0.000015794 -0.000008936 0.000009576 33 6 -0.000126835 0.000143590 -0.000082758 34 6 -0.000210898 0.000169891 -0.000120073 35 1 0.000017313 -0.000011856 0.000007729 36 1 0.000017882 -0.000015564 0.000011305 37 1 0.000016321 -0.000016161 0.000006788 38 6 -0.000090441 0.000085482 -0.000024773 39 1 0.000007772 -0.000012176 0.000003859 40 7 0.000167248 0.000147868 -0.000008708 41 1 -0.000018921 0.000000774 -0.000004339 42 1 -0.000025107 -0.000009854 0.000015444 43 1 -0.000003774 -0.000009020 0.000014734 44 1 0.000083240 -0.000089516 -0.000057104 45 1 0.000008109 -0.000006989 0.000003413 46 6 -0.000096147 0.000047297 -0.000048068 47 1 0.000009628 -0.000004969 0.000001931 48 1 0.000012438 -0.000002719 0.000004552 49 6 -0.000044714 0.000021011 -0.000007842 50 6 0.000000153 -0.000028610 0.000017379 51 1 0.000001144 0.000000600 -0.000003664 52 1 0.000001578 0.000003192 -0.000000159 53 1 0.000001627 0.000001971 0.000003104 54 6 -0.000044887 0.000039015 0.000001122 55 1 0.000006959 -0.000005098 -0.000000445 56 6 0.000004250 0.000016217 0.000039504 57 1 -0.000000022 -0.000001870 -0.000003340 58 1 -0.000001138 0.000001344 -0.000001125 59 17 -0.000028471 -0.000136115 -0.000014279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189197 RMS 0.000236534 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 = 0.18925 NET REACTION COORDINATE UP TO THIS POINT = 5.39637 # 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 4.690358 -1.216618 0.983513 2 6 0 1.767001 0.726349 0.361377 3 6 0 2.425708 0.756579 -0.807564 4 6 0 2.544537 -0.500084 -1.634098 5 6 0 3.911855 -1.212705 -1.464613 6 6 0 4.057687 -1.773754 -0.078750 7 1 0 1.301559 -0.220861 0.639535 8 1 0 1.749412 -1.204083 -1.368357 9 1 0 2.419334 -0.266708 -2.697608 10 1 0 3.960887 -2.022403 -2.204318 11 1 0 4.716697 -0.511575 -1.706403 12 1 0 3.425118 -2.639123 0.134439 13 6 0 4.554978 -1.811515 2.356807 14 1 0 3.983643 -2.743055 2.355906 15 1 0 5.528890 -1.985538 2.826355 16 1 0 4.031464 -1.104362 3.006198 17 6 0 5.507431 0.039711 0.915181 18 1 0 4.975600 0.839305 1.441320 19 1 0 6.466593 -0.082046 1.430092 20 1 0 5.691057 0.389237 -0.100535 21 6 0 3.075550 1.975989 -1.398558 22 1 0 2.526197 2.300215 -2.289376 23 1 0 3.108631 2.819581 -0.709699 24 1 0 4.102293 1.772391 -1.724754 25 6 0 1.541957 1.834845 1.342173 26 1 0 1.858424 1.493395 2.336665 27 1 0 2.157287 2.707322 1.107507 28 6 0 0.058928 2.257030 1.443924 29 1 0 -0.546601 1.372332 1.659168 30 1 0 -0.043034 2.918403 2.312861 31 6 0 -1.265727 2.437709 -0.693201 32 1 0 -1.575756 3.076657 -1.520964 33 6 0 -0.450829 2.981743 0.223454 34 6 0 0.003699 4.410632 0.093057 35 1 0 1.096430 4.494879 0.082523 36 1 0 -0.373427 4.872411 -0.821530 37 1 0 -0.345725 5.008754 0.942606 38 6 0 -1.859929 1.062160 -0.716874 39 1 0 -1.438058 0.425446 0.065734 40 7 0 6.509439 -3.378815 -0.485711 41 1 0 6.129137 -4.176422 -0.995518 42 1 0 7.154628 -2.872666 -1.092440 43 1 0 7.014603 -3.716252 0.333655 44 1 0 5.701092 -2.722381 -0.179519 45 1 0 -1.606448 0.586888 -1.672883 46 6 0 -3.392672 1.101762 -0.560341 47 1 0 -3.634595 1.579737 0.393538 48 1 0 -3.807471 1.746359 -1.346975 49 6 0 -4.054927 -0.250980 -0.635205 50 6 0 -4.005677 -0.929169 -1.975197 51 1 0 -2.983688 -1.225899 -2.235684 52 1 0 -4.633896 -1.817915 -2.031599 53 1 0 -4.340997 -0.238576 -2.756174 54 6 0 -4.651786 -0.759225 0.455461 55 1 0 -4.661022 -0.158693 1.362724 56 6 0 -5.346109 -2.067801 0.566342 57 1 0 -5.044123 -2.603373 1.467153 58 1 0 -5.191658 -2.715346 -0.294032 59 17 0 -7.142112 -1.854237 0.725198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2967591 0.0818449 0.0718079 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.7636855646 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000098 -0.000028 -0.000034 Rot= 1.000000 -0.000005 -0.000006 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95846760 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12391174D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280178 -0.000316265 -0.000673727 2 6 -0.000049968 0.000109074 0.000070973 3 6 -0.000012005 0.000022653 0.000056685 4 6 -0.000063109 -0.000005277 0.000136062 5 6 -0.000019417 0.000011165 0.000082599 6 6 0.000497269 0.000023572 0.000598318 7 1 -0.000002357 0.000005806 -0.000003127 8 1 -0.000008137 0.000004500 -0.000006549 9 1 -0.000002714 0.000004344 -0.000002224 10 1 -0.000009395 -0.000001060 0.000008274 11 1 -0.000007443 0.000003676 0.000006959 12 1 -0.000032536 0.000013853 -0.000013441 13 6 -0.000139517 -0.001294302 -0.001008980 14 1 0.000421114 0.000351416 0.000018276 15 1 0.000341453 -0.000140275 0.000217153 16 1 -0.000409295 0.000717637 0.000773288 17 6 0.000268718 -0.000175340 0.000017597 18 1 0.000015186 -0.000057503 -0.000046271 19 1 0.000032375 0.000061082 0.000009312 20 1 -0.000041579 -0.000028329 0.000112641 21 6 0.000033588 -0.000024590 0.000039368 22 1 0.000003377 0.000003915 -0.000017978 23 1 0.000000296 -0.000003342 -0.000007101 24 1 -0.000022672 0.000006804 0.000005655 25 6 -0.000067463 0.000176913 -0.000032413 26 1 -0.000002924 -0.000003843 0.000000521 27 1 0.000003716 0.000007221 -0.000002480 28 6 -0.000081288 0.000151321 -0.000047685 29 1 -0.000000478 0.000004255 -0.000002096 30 1 -0.000002183 0.000001937 -0.000000065 31 6 -0.000096306 0.000080623 -0.000039633 32 1 -0.000002189 0.000001698 -0.000004113 33 6 -0.000101089 0.000110450 -0.000064183 34 6 -0.000142792 0.000126123 -0.000092614 35 1 0.000005125 -0.000002445 -0.000001548 36 1 -0.000001901 0.000003756 -0.000004052 37 1 -0.000001182 0.000005075 0.000001476 38 6 -0.000066671 0.000069708 -0.000014830 39 1 -0.000003458 0.000002852 -0.000002507 40 7 0.000300142 -0.000052614 -0.000114034 41 1 0.000001610 0.000018390 0.000011225 42 1 -0.000012056 -0.000005626 0.000017529 43 1 0.000004118 -0.000008618 0.000002594 44 1 -0.000068976 0.000062894 0.000025126 45 1 -0.000001599 0.000001636 0.000001013 46 6 -0.000070743 0.000037073 -0.000034077 47 1 -0.000001677 -0.000000180 -0.000000568 48 1 -0.000002549 0.000001328 -0.000001217 49 6 -0.000037041 0.000017912 -0.000006730 50 6 0.000000736 -0.000016454 0.000015286 51 1 -0.000002288 0.000000458 0.000000597 52 1 -0.000001505 -0.000000366 -0.000000455 53 1 -0.000000817 -0.000000464 -0.000000284 54 6 -0.000038679 0.000030370 -0.000000841 55 1 -0.000001396 0.000000575 0.000000566 56 6 0.000001848 0.000013768 0.000028661 57 1 -0.000001773 0.000000840 -0.000000779 58 1 -0.000001172 0.000001608 0.000001275 59 17 -0.000018151 -0.000131387 -0.000012432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294302 RMS 0.000187444 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 = 0.18703 NET REACTION COORDINATE UP TO THIS POINT = 5.58340 # 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 4.693625 -1.221962 0.983208 2 6 0 1.765318 0.730058 0.363434 3 6 0 2.425492 0.757298 -0.804819 4 6 0 2.543441 -0.500744 -1.629389 5 6 0 3.911399 -1.213076 -1.462627 6 6 0 4.060293 -1.777045 -0.078154 7 1 0 1.298913 -0.216207 0.643150 8 1 0 1.748819 -1.204449 -1.361255 9 1 0 2.415924 -0.268665 -2.692961 10 1 0 3.959550 -2.021481 -2.203752 11 1 0 4.715457 -0.511139 -1.704532 12 1 0 3.427551 -2.642570 0.133927 13 6 0 4.562556 -1.822910 2.354356 14 1 0 3.992805 -2.753861 2.351941 15 1 0 5.539489 -2.001682 2.819161 16 1 0 4.044713 -1.116314 3.014931 17 6 0 5.512164 0.033697 0.917266 18 1 0 4.983862 0.830672 1.450696 19 1 0 6.474383 -0.090887 1.426120 20 1 0 5.689615 0.388589 -0.097409 21 6 0 3.076305 1.975313 -1.397696 22 1 0 2.528031 2.297898 -2.289851 23 1 0 3.108992 2.820273 -0.710539 24 1 0 4.103292 1.770886 -1.722492 25 6 0 1.539416 1.840923 1.341401 26 1 0 1.856004 1.502074 2.336728 27 1 0 2.154127 2.713297 1.104679 28 6 0 0.056076 2.262382 1.442263 29 1 0 -0.549075 1.377647 1.658355 30 1 0 -0.046447 2.924649 2.310472 31 6 0 -1.269150 2.440575 -0.694802 32 1 0 -1.579912 3.078766 -1.522910 33 6 0 -0.454274 2.985741 0.221210 34 6 0 -0.000881 4.414915 0.089665 35 1 0 1.091780 4.499967 0.078600 36 1 0 -0.378734 4.875808 -0.825110 37 1 0 -0.350464 5.013438 0.938882 38 6 0 -1.862390 1.064601 -0.717455 39 1 0 -1.440343 0.428910 0.065864 40 7 0 6.515659 -3.378300 -0.487227 41 1 0 6.137047 -4.172921 -1.002948 42 1 0 7.163372 -2.868954 -1.088617 43 1 0 7.017518 -3.720462 0.332232 44 1 0 5.706021 -2.723211 -0.180532 45 1 0 -1.608265 0.588691 -1.672973 46 6 0 -3.395230 1.103080 -0.561519 47 1 0 -3.637997 1.581729 0.391812 48 1 0 -3.810358 1.746564 -1.348917 49 6 0 -4.056222 -0.250348 -0.635391 50 6 0 -4.005797 -0.929765 -1.974724 51 1 0 -2.983506 -1.226192 -2.234339 52 1 0 -4.633523 -1.818894 -2.030660 53 1 0 -4.341058 -0.240105 -2.756552 54 6 0 -4.653071 -0.758162 0.455483 55 1 0 -4.663390 -0.156764 1.362170 56 6 0 -5.346008 -2.067397 0.567274 57 1 0 -5.043854 -2.601758 1.468747 58 1 0 -5.190415 -2.715587 -0.292406 59 17 0 -7.142315 -1.855755 0.725082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2963391 0.0817913 0.0717304 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1904.1416565008 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000143 -0.000034 0.000004 Rot= 1.000000 -0.000006 -0.000006 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95850385 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.12212651D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540997 -0.000083467 0.000616519 2 6 -0.000037750 0.000116092 0.000033508 3 6 -0.000019377 0.000019923 0.000114922 4 6 -0.000031241 -0.000036264 0.000133904 5 6 -0.000030934 -0.000011668 0.000040100 6 6 -0.000366964 -0.000154964 -0.000549855 7 1 0.000007551 -0.000007499 -0.000000878 8 1 0.000021380 0.000000886 -0.000000635 9 1 0.000004760 -0.000007198 0.000013103 10 1 0.000011452 -0.000001442 -0.000011061 11 1 0.000015313 -0.000000865 -0.000011478 12 1 0.000030792 -0.000008508 0.000014168 13 6 0.000460294 0.000616071 0.001023377 14 1 -0.000319295 -0.000180280 0.000019792 15 1 -0.000269985 0.000080632 -0.000230058 16 1 0.000448886 -0.000828727 -0.000877441 17 6 0.000062852 -0.000149926 0.000107776 18 1 0.000017467 0.000009136 -0.000014101 19 1 -0.000089659 -0.000031892 -0.000031477 20 1 0.000028561 0.000019367 -0.000038790 21 6 0.000019382 -0.000025037 -0.000001688 22 1 0.000007241 -0.000008790 0.000018972 23 1 -0.000002658 0.000005472 0.000001480 24 1 0.000001581 -0.000003784 0.000008763 25 6 -0.000072541 0.000185403 -0.000027566 26 1 0.000009096 -0.000004226 0.000001522 27 1 0.000001903 -0.000013575 0.000002853 28 6 -0.000082464 0.000164939 -0.000050892 29 1 0.000003302 -0.000009769 0.000004227 30 1 0.000007359 -0.000010579 -0.000000095 31 6 -0.000102754 0.000085370 -0.000052034 32 1 0.000008892 -0.000005909 0.000009373 33 6 -0.000100195 0.000118512 -0.000073864 34 6 -0.000146414 0.000130049 -0.000115185 35 1 0.000008126 -0.000001640 0.000003226 36 1 0.000007567 -0.000011544 0.000008991 37 1 0.000005329 -0.000008060 0.000003612 38 6 -0.000078413 0.000072619 -0.000017233 39 1 0.000004838 -0.000006653 0.000001748 40 7 0.000145647 0.000088761 -0.000059359 41 1 0.000010013 0.000026196 0.000014331 42 1 -0.000029561 -0.000019818 0.000030345 43 1 -0.000007749 -0.000001473 -0.000011291 44 1 0.000058012 -0.000061773 -0.000042610 45 1 0.000004115 -0.000003522 0.000001320 46 6 -0.000082495 0.000042637 -0.000041804 47 1 0.000005108 -0.000002828 0.000000348 48 1 0.000008352 -0.000004333 0.000004596 49 6 -0.000039612 0.000022751 -0.000007550 50 6 -0.000004660 -0.000017121 0.000014340 51 1 0.000002950 -0.000000423 -0.000001595 52 1 0.000001095 0.000000069 0.000001105 53 1 0.000001909 0.000000656 0.000002398 54 6 -0.000040138 0.000035815 0.000002071 55 1 0.000003376 -0.000004854 -0.000002592 56 6 0.000003898 0.000015510 0.000031724 57 1 0.000000677 -0.000000493 -0.000001681 58 1 0.000000932 0.000000332 0.000000967 59 17 -0.000026145 -0.000128296 -0.000012667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023377 RMS 0.000169494 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 = 0.19056 NET REACTION COORDINATE UP TO THIS POINT = 5.77395 # 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 4.699781 -1.229083 0.984106 2 6 0 1.763443 0.733619 0.365287 3 6 0 2.425021 0.758125 -0.802178 4 6 0 2.542031 -0.501084 -1.625217 5 6 0 3.910326 -1.212829 -1.460790 6 6 0 4.060903 -1.779326 -0.077706 7 1 0 1.296341 -0.211912 0.646403 8 1 0 1.748253 -1.204774 -1.354669 9 1 0 2.412139 -0.270221 -2.688752 10 1 0 3.958297 -2.020184 -2.203129 11 1 0 4.714053 -0.510383 -1.702428 12 1 0 3.429821 -2.646239 0.133549 13 6 0 4.573088 -1.833378 2.354418 14 1 0 4.001850 -2.764335 2.351052 15 1 0 5.550998 -2.012515 2.815481 16 1 0 4.054947 -1.130720 3.013022 17 6 0 5.516685 0.027624 0.919129 18 1 0 4.990453 0.822432 1.457893 19 1 0 6.481015 -0.098509 1.423314 20 1 0 5.689813 0.386484 -0.095062 21 6 0 3.077098 1.974646 -1.396787 22 1 0 2.530564 2.295090 -2.290802 23 1 0 3.108487 2.821275 -0.711573 24 1 0 4.104772 1.769375 -1.719021 25 6 0 1.536837 1.846645 1.340682 26 1 0 1.853611 1.510120 2.336759 27 1 0 2.151237 2.718698 1.102118 28 6 0 0.053227 2.267499 1.440618 29 1 0 -0.551399 1.382578 1.657547 30 1 0 -0.049722 2.930435 2.308251 31 6 0 -1.272509 2.443289 -0.696445 32 1 0 -1.583648 3.080700 -1.524973 33 6 0 -0.457651 2.989538 0.218949 34 6 0 -0.005005 4.418831 0.086184 35 1 0 1.087641 4.504286 0.074662 36 1 0 -0.383380 4.878858 -0.828768 37 1 0 -0.354433 5.017706 0.935200 38 6 0 -1.864890 1.066923 -0.718082 39 1 0 -1.442612 0.432171 0.065904 40 7 0 6.520882 -3.377639 -0.489354 41 1 0 6.143841 -4.169408 -1.010626 42 1 0 7.170853 -2.865301 -1.085737 43 1 0 7.019750 -3.724384 0.330036 44 1 0 5.710732 -2.724279 -0.181970 45 1 0 -1.610063 0.590328 -1.673083 46 6 0 -3.397811 1.104421 -0.562700 47 1 0 -3.641187 1.583643 0.390183 48 1 0 -3.813085 1.746950 -1.350769 49 6 0 -4.057703 -0.249593 -0.635661 50 6 0 -4.006045 -0.930213 -1.974345 51 1 0 -2.983445 -1.226486 -2.232956 52 1 0 -4.633394 -1.819625 -2.029911 53 1 0 -4.340984 -0.241381 -2.757033 54 6 0 -4.654528 -0.757009 0.455417 55 1 0 -4.665683 -0.154891 1.361606 56 6 0 -5.346065 -2.066915 0.568092 57 1 0 -5.043696 -2.600099 1.470193 58 1 0 -5.189272 -2.715727 -0.290908 59 17 0 -7.142742 -1.857353 0.724816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2959251 0.0817320 0.0716522 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1903.5175207818 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000124 -0.000032 -0.000040 Rot= 1.000000 -0.000007 -0.000007 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95854017 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 0.12110322D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183927 -0.000251190 -0.000445285 2 6 -0.000048397 0.000094104 0.000063385 3 6 -0.000009849 0.000021617 0.000050937 4 6 -0.000047044 -0.000005178 0.000121885 5 6 -0.000010828 0.000006301 0.000063994 6 6 0.000368886 -0.000012545 0.000457590 7 1 -0.000000273 0.000007667 -0.000000825 8 1 -0.000008460 0.000001521 0.000000464 9 1 -0.000004697 0.000003800 -0.000005390 10 1 -0.000006345 0.000003875 0.000009313 11 1 -0.000012113 -0.000000197 0.000007248 12 1 -0.000022428 0.000010400 -0.000011967 13 6 0.000444062 -0.001086578 -0.000873891 14 1 0.000162917 0.000071864 -0.000023231 15 1 -0.000073180 0.000039906 0.000085518 16 1 -0.000324924 0.000677477 0.000754882 17 6 0.000198425 -0.000152353 0.000036971 18 1 0.000004286 -0.000033325 -0.000027784 19 1 0.000027355 0.000035211 0.000013636 20 1 -0.000010930 -0.000026015 0.000055337 21 6 0.000027377 -0.000005397 0.000016413 22 1 0.000018737 -0.000011231 0.000024612 23 1 0.000005277 -0.000016703 -0.000016740 24 1 -0.000026546 0.000011161 0.000012875 25 6 -0.000057243 0.000147930 -0.000017804 26 1 -0.000005317 0.000002755 -0.000006850 27 1 -0.000001744 0.000003279 -0.000001552 28 6 -0.000071394 0.000130650 -0.000039274 29 1 -0.000000782 0.000005694 -0.000002144 30 1 -0.000003618 0.000003948 -0.000000813 31 6 -0.000080525 0.000066424 -0.000038117 32 1 -0.000003935 0.000002877 -0.000005034 33 6 -0.000082031 0.000095074 -0.000058516 34 6 -0.000104983 0.000101209 -0.000092665 35 1 -0.000002688 0.000000185 -0.000001555 36 1 -0.000002874 0.000004295 -0.000003395 37 1 -0.000003938 0.000005028 -0.000000903 38 6 -0.000059601 0.000057177 -0.000011868 39 1 -0.000003578 0.000003781 -0.000001883 40 7 0.000254461 -0.000053432 -0.000118038 41 1 0.000017890 0.000035733 0.000016715 42 1 -0.000023388 -0.000017251 0.000027680 43 1 -0.000012749 0.000007777 -0.000028211 44 1 -0.000054952 0.000046503 0.000022759 45 1 -0.000002164 0.000001640 0.000000467 46 6 -0.000063217 0.000034043 -0.000029270 47 1 -0.000002742 0.000001060 -0.000001230 48 1 -0.000003667 0.000001986 -0.000002083 49 6 -0.000034585 0.000017419 -0.000005851 50 6 -0.000000084 -0.000011906 0.000015224 51 1 -0.000001394 0.000001023 0.000001234 52 1 -0.000002094 -0.000001738 -0.000000457 53 1 -0.000001024 -0.000000204 -0.000000958 54 6 -0.000035819 0.000028240 0.000000227 55 1 -0.000002212 0.000001314 -0.000000230 56 6 0.000002262 0.000012364 0.000025438 57 1 -0.000002646 0.000002372 -0.000001113 58 1 -0.000001173 0.000002810 0.000002552 59 17 -0.000013833 -0.000124253 -0.000012426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086578 RMS 0.000156158 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 = 0.18964 NET REACTION COORDINATE UP TO THIS POINT = 5.96359 # 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 4.703767 -1.234732 0.984152 2 6 0 1.761556 0.737321 0.367500 3 6 0 2.424849 0.758799 -0.799111 4 6 0 2.540953 -0.501760 -1.620255 5 6 0 3.909852 -1.213142 -1.458594 6 6 0 4.063419 -1.782571 -0.076922 7 1 0 1.293424 -0.207260 0.650065 8 1 0 1.747767 -1.205207 -1.347234 9 1 0 2.408641 -0.272188 -2.683834 10 1 0 3.957074 -2.019172 -2.202385 11 1 0 4.712786 -0.509861 -1.700284 12 1 0 3.432372 -2.649740 0.133357 13 6 0 4.581169 -1.844548 2.352224 14 1 0 4.009458 -2.774752 2.347704 15 1 0 5.559701 -2.025939 2.810049 16 1 0 4.068404 -1.141879 3.020614 17 6 0 5.521764 0.021465 0.921200 18 1 0 4.997933 0.814517 1.464690 19 1 0 6.487886 -0.106880 1.421528 20 1 0 5.691307 0.383889 -0.092232 21 6 0 3.078213 1.973863 -1.395360 22 1 0 2.533022 2.292751 -2.290664 23 1 0 3.109092 2.821761 -0.711797 24 1 0 4.106236 1.767749 -1.715780 25 6 0 1.534076 1.852681 1.340073 26 1 0 1.850788 1.518634 2.336979 27 1 0 2.148032 2.724517 1.099612 28 6 0 0.050191 2.272971 1.438893 29 1 0 -0.554111 1.388053 1.656709 30 1 0 -0.053345 2.936868 2.305735 31 6 0 -1.275936 2.446108 -0.698240 32 1 0 -1.587594 3.082651 -1.527266 33 6 0 -0.461073 2.993526 0.216470 34 6 0 -0.009240 4.422966 0.082308 35 1 0 1.083354 4.508951 0.070425 36 1 0 -0.388090 4.881990 -0.832970 37 1 0 -0.358789 5.022457 0.930854 38 6 0 -1.867514 1.069378 -0.718678 39 1 0 -1.445109 0.435691 0.066089 40 7 0 6.526698 -3.376991 -0.491931 41 1 0 6.151396 -4.165944 -1.018669 42 1 0 7.178484 -2.861336 -1.083450 43 1 0 7.022975 -3.728103 0.327154 44 1 0 5.715254 -2.725260 -0.183556 45 1 0 -1.612053 0.592000 -1.673120 46 6 0 -3.400530 1.105875 -0.563918 47 1 0 -3.644707 1.585800 0.388411 48 1 0 -3.816058 1.747299 -1.352773 49 6 0 -4.059184 -0.248813 -0.635854 50 6 0 -4.006259 -0.930715 -1.973845 51 1 0 -2.983363 -1.226860 -2.231416 52 1 0 -4.633265 -1.820402 -2.029023 53 1 0 -4.340888 -0.242773 -2.757454 54 6 0 -4.655988 -0.755791 0.455441 55 1 0 -4.668244 -0.152798 1.361040 56 6 0 -5.345983 -2.066432 0.569055 57 1 0 -5.043399 -2.598337 1.471834 58 1 0 -5.187923 -2.715883 -0.289227 59 17 0 -7.143000 -1.859094 0.724661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2955125 0.0816758 0.0715732 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.8983183612 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000131 -0.000014 -0.000003 Rot= 1.000000 -0.000005 -0.000005 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95857233 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 0.11990714D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386732 -0.000099824 0.000399055 2 6 -0.000030892 0.000091766 0.000024992 3 6 -0.000019634 0.000014791 0.000105454 4 6 -0.000027749 -0.000023971 0.000115049 5 6 -0.000016558 -0.000016018 0.000047973 6 6 -0.000243399 -0.000100579 -0.000368320 7 1 0.000002672 -0.000000312 0.000000852 8 1 0.000014531 0.000002658 0.000002625 9 1 0.000002314 -0.000006083 0.000015891 10 1 0.000005022 0.000001026 -0.000004229 11 1 0.000010781 -0.000000190 -0.000004407 12 1 0.000022432 -0.000010102 0.000006993 13 6 -0.000373855 0.000641656 0.000789020 14 1 -0.000078102 -0.000015741 0.000021925 15 1 0.000374086 -0.000166052 -0.000016188 16 1 0.000324818 -0.000721280 -0.000834304 17 6 0.000087002 -0.000147650 0.000032891 18 1 -0.000003264 0.000021232 -0.000004631 19 1 -0.000027636 -0.000013286 0.000002076 20 1 0.000013013 0.000003195 0.000001329 21 6 0.000038960 -0.000037195 0.000039301 22 1 -0.000006058 -0.000000454 -0.000015415 23 1 0.000000204 0.000013195 0.000010681 24 1 -0.000002109 -0.000005677 0.000001926 25 6 -0.000063965 0.000142125 -0.000018827 26 1 0.000003353 0.000004050 0.000001963 27 1 0.000000142 -0.000004590 0.000000141 28 6 -0.000071239 0.000132606 -0.000042823 29 1 0.000000240 -0.000001650 0.000001907 30 1 0.000002329 -0.000002932 -0.000002462 31 6 -0.000079793 0.000067788 -0.000044176 32 1 0.000003125 -0.000002861 0.000005314 33 6 -0.000080110 0.000092585 -0.000063862 34 6 -0.000105701 0.000099283 -0.000099496 35 1 0.000002463 0.000002579 -0.000000190 36 1 0.000001815 -0.000004365 0.000003053 37 1 0.000000175 -0.000003385 -0.000002246 38 6 -0.000064173 0.000058578 -0.000013939 39 1 0.000000987 -0.000001178 0.000000418 40 7 0.000107947 0.000069555 -0.000072613 41 1 0.000015515 0.000025758 0.000008589 42 1 -0.000022797 -0.000019317 0.000026023 43 1 -0.000010886 0.000006802 -0.000019930 44 1 0.000058204 -0.000053888 -0.000030948 45 1 0.000001520 -0.000000706 0.000001512 46 6 -0.000068437 0.000036669 -0.000032981 47 1 0.000000895 -0.000001095 -0.000001447 48 1 0.000003820 -0.000003458 0.000002458 49 6 -0.000035259 0.000021855 -0.000006249 50 6 -0.000005660 -0.000010153 0.000011881 51 1 0.000000761 -0.000000208 -0.000000107 52 1 0.000001265 -0.000000003 0.000001707 53 1 0.000001435 -0.000001419 0.000002393 54 6 -0.000035892 0.000031508 0.000002296 55 1 0.000000533 -0.000003095 -0.000003022 56 6 0.000003284 0.000014524 0.000025454 57 1 0.000000359 0.000000830 -0.000000548 58 1 0.000001431 0.000000797 0.000002345 59 17 -0.000020998 -0.000118694 -0.000012125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834304 RMS 0.000139633 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 = 0.19137 NET REACTION COORDINATE UP TO THIS POINT = 6.15496 # 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 4.709467 -1.241478 0.985006 2 6 0 1.759553 0.740872 0.369584 3 6 0 2.424460 0.759569 -0.796109 4 6 0 2.539603 -0.502127 -1.615710 5 6 0 3.908918 -1.212968 -1.456498 6 6 0 4.064158 -1.784836 -0.076209 7 1 0 1.290352 -0.202811 0.653423 8 1 0 1.747258 -1.205515 -1.340156 9 1 0 2.404804 -0.273782 -2.679225 10 1 0 3.955773 -2.017914 -2.201512 11 1 0 4.711452 -0.509121 -1.697923 12 1 0 3.434186 -2.652973 0.133209 13 6 0 4.590634 -1.854595 2.352248 14 1 0 4.018074 -2.784459 2.345957 15 1 0 5.572850 -2.040825 2.804510 16 1 0 4.078891 -1.155683 3.019448 17 6 0 5.526852 0.015179 0.923146 18 1 0 5.004575 0.806665 1.470450 19 1 0 6.494370 -0.114374 1.420389 20 1 0 5.693484 0.380652 -0.089683 21 6 0 3.079473 1.973037 -1.393845 22 1 0 2.536223 2.290049 -2.291093 23 1 0 3.109355 2.822484 -0.712134 24 1 0 4.108069 1.765801 -1.711738 25 6 0 1.531352 1.858425 1.339516 26 1 0 1.848111 1.526928 2.337266 27 1 0 2.144939 2.729972 1.097136 28 6 0 0.047234 2.278234 1.437219 29 1 0 -0.556769 1.393346 1.656038 30 1 0 -0.056778 2.943140 2.303230 31 6 0 -1.279188 2.448651 -0.700044 32 1 0 -1.591202 3.084291 -1.529614 33 6 0 -0.464317 2.997234 0.213967 34 6 0 -0.013217 4.426775 0.078297 35 1 0 1.079339 4.513344 0.066255 36 1 0 -0.392373 4.884614 -0.837442 37 1 0 -0.363046 5.026957 0.926236 38 6 0 -1.870079 1.071618 -0.719203 39 1 0 -1.447651 0.439035 0.066450 40 7 0 6.531783 -3.376126 -0.495085 41 1 0 6.158233 -4.161818 -1.027988 42 1 0 7.185599 -2.856871 -1.081242 43 1 0 7.025336 -3.732356 0.323458 44 1 0 5.719807 -2.726476 -0.185347 45 1 0 -1.613889 0.593313 -1.672992 46 6 0 -3.403194 1.107281 -0.565216 47 1 0 -3.648178 1.587988 0.386511 48 1 0 -3.818770 1.747579 -1.354945 49 6 0 -4.060715 -0.248010 -0.636112 50 6 0 -4.006522 -0.931224 -1.973390 51 1 0 -2.983307 -1.227172 -2.229940 52 1 0 -4.633089 -1.821251 -2.028092 53 1 0 -4.340910 -0.244224 -2.757920 54 6 0 -4.657500 -0.754530 0.455408 55 1 0 -4.670769 -0.150691 1.360423 56 6 0 -5.345959 -2.065897 0.570017 57 1 0 -5.043183 -2.596433 1.473544 58 1 0 -5.186537 -2.716082 -0.287461 59 17 0 -7.143358 -1.860795 0.724378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2951176 0.0816175 0.0714962 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1902.2896715627 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000138 -0.000040 -0.000057 Rot= 1.000000 -0.000011 -0.000009 0.000004 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95860127 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11925315D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106667 -0.000192540 -0.000324367 2 6 -0.000052340 0.000085700 0.000064056 3 6 -0.000001549 0.000018249 0.000054505 4 6 -0.000037474 -0.000009043 0.000111444 5 6 -0.000020817 0.000014491 0.000052252 6 6 0.000286898 -0.000019633 0.000337806 7 1 0.000004079 0.000004065 -0.000002272 8 1 -0.000002214 0.000001872 -0.000003455 9 1 -0.000002878 0.000002699 -0.000004578 10 1 -0.000002758 0.000000880 0.000003370 11 1 -0.000008375 -0.000000233 0.000003396 12 1 -0.000017459 0.000010381 -0.000000687 13 6 0.001306187 -0.001289590 -0.000762879 14 1 -0.000002017 -0.000019672 -0.000006314 15 1 -0.000843434 0.000333464 -0.000133575 16 1 -0.000270909 0.000701852 0.000885822 17 6 0.000161296 -0.000160468 0.000054654 18 1 -0.000013159 0.000002513 -0.000007764 19 1 0.000013035 0.000010825 0.000009560 20 1 0.000001650 -0.000007708 -0.000004031 21 6 0.000021997 -0.000016339 0.000009205 22 1 0.000013792 -0.000008951 0.000030932 23 1 0.000002545 -0.000001200 -0.000004693 24 1 -0.000006910 0.000004667 0.000009016 25 6 -0.000054961 0.000136985 -0.000011089 26 1 -0.000001647 -0.000003004 -0.000008798 27 1 -0.000000520 -0.000002526 0.000000237 28 6 -0.000067583 0.000125982 -0.000035646 29 1 0.000001782 0.000000880 -0.000000511 30 1 -0.000000141 -0.000001890 -0.000000852 31 6 -0.000071263 0.000057736 -0.000040499 32 1 0.000000193 0.000000198 -0.000001583 33 6 -0.000073783 0.000088475 -0.000059139 34 6 -0.000091544 0.000090476 -0.000097651 35 1 -0.000002825 -0.000002376 0.000000431 36 1 0.000001817 -0.000000050 0.000000961 37 1 0.000000458 -0.000002077 -0.000000995 38 6 -0.000055540 0.000048852 -0.000009644 39 1 -0.000001116 0.000000423 -0.000001162 40 7 0.000228478 -0.000043462 -0.000147756 41 1 0.000017861 0.000049773 0.000027409 42 1 -0.000034807 -0.000027966 0.000039331 43 1 -0.000014200 0.000007774 -0.000032765 44 1 -0.000054603 0.000039674 0.000015592 45 1 0.000000274 0.000000274 0.000001751 46 6 -0.000061336 0.000033408 -0.000030334 47 1 0.000000135 -0.000001152 -0.000001832 48 1 0.000000260 0.000000806 -0.000000316 49 6 -0.000034304 0.000017512 -0.000004937 50 6 -0.000003197 -0.000014401 0.000013388 51 1 -0.000001863 0.000001243 -0.000000089 52 1 0.000000536 0.000001538 -0.000000354 53 1 -0.000000071 -0.000001331 0.000000581 54 6 -0.000034096 0.000030421 0.000001555 55 1 0.000000024 -0.000000659 -0.000001031 56 6 0.000003159 0.000013136 0.000027490 57 1 -0.000002821 0.000002022 -0.000002518 58 1 -0.000001491 0.000003016 0.000002709 59 17 -0.000013787 -0.000115990 -0.000013339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306187 RMS 0.000196037 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 = 0.19044 NET REACTION COORDINATE UP TO THIS POINT = 6.34540 # 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 4.713699 -1.247002 0.985326 2 6 0 1.757603 0.744426 0.371882 3 6 0 2.424223 0.760227 -0.792922 4 6 0 2.538385 -0.502737 -1.610742 5 6 0 3.908296 -1.212983 -1.454270 6 6 0 4.066437 -1.787674 -0.075371 7 1 0 1.287352 -0.198304 0.657099 8 1 0 1.746828 -1.205980 -1.332498 9 1 0 2.400914 -0.275731 -2.674242 10 1 0 3.954625 -2.016646 -2.200694 11 1 0 4.710021 -0.508242 -1.695673 12 1 0 3.436928 -2.656348 0.133232 13 6 0 4.599434 -1.865826 2.350252 14 1 0 4.026336 -2.795332 2.343889 15 1 0 5.579071 -2.049423 2.801159 16 1 0 4.091978 -1.167235 3.027368 17 6 0 5.531705 0.009395 0.925277 18 1 0 5.011028 0.799667 1.475843 19 1 0 6.500315 -0.122068 1.419936 20 1 0 5.696175 0.377390 -0.087004 21 6 0 3.080821 1.972157 -1.392113 22 1 0 2.539470 2.287398 -2.291092 23 1 0 3.109647 2.823084 -0.712170 24 1 0 4.110082 1.763980 -1.707375 25 6 0 1.528641 1.864210 1.339089 26 1 0 1.845358 1.535179 2.337643 27 1 0 2.141800 2.735526 1.094805 28 6 0 0.044283 2.283558 1.435620 29 1 0 -0.559483 1.398772 1.655490 30 1 0 -0.060281 2.949627 2.300682 31 6 0 -1.282310 2.451009 -0.701879 32 1 0 -1.594671 3.085642 -1.532111 33 6 0 -0.467493 3.000868 0.211430 34 6 0 -0.017140 4.430501 0.074079 35 1 0 1.075352 4.517674 0.061960 36 1 0 -0.396522 4.887022 -0.842248 37 1 0 -0.367398 5.031557 0.921226 38 6 0 -1.872578 1.073699 -0.719609 39 1 0 -1.450336 0.442350 0.067129 40 7 0 6.536868 -3.375166 -0.498446 41 1 0 6.165171 -4.156084 -1.039792 42 1 0 7.194086 -2.851653 -1.077120 43 1 0 7.026018 -3.738618 0.319599 44 1 0 5.723826 -2.727170 -0.187277 45 1 0 -1.615572 0.594289 -1.672628 46 6 0 -3.405823 1.108640 -0.566661 47 1 0 -3.651806 1.590332 0.384313 48 1 0 -3.821331 1.747678 -1.357463 49 6 0 -4.062222 -0.247266 -0.636382 50 6 0 -4.006779 -0.931905 -1.972889 51 1 0 -2.983229 -1.227515 -2.228486 52 1 0 -4.632794 -1.822363 -2.027007 53 1 0 -4.341112 -0.245972 -2.758382 54 6 0 -4.659007 -0.753202 0.455409 55 1 0 -4.673389 -0.148359 1.359744 56 6 0 -5.345936 -2.065277 0.571144 57 1 0 -5.043056 -2.594303 1.475521 58 1 0 -5.185117 -2.716304 -0.285433 59 17 0 -7.143694 -1.862366 0.724133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947419 0.0815621 0.0714212 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.7104835806 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000114 -0.000000 0.000006 Rot= 1.000000 -0.000001 -0.000004 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95862647 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11844447D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261169 -0.000164539 0.000278966 2 6 -0.000031863 0.000092777 0.000035797 3 6 -0.000021803 0.000015798 0.000093590 4 6 -0.000036289 -0.000019494 0.000124629 5 6 -0.000006621 -0.000014665 0.000057877 6 6 -0.000126387 -0.000088032 -0.000179988 7 1 0.000003996 -0.000005318 -0.000005509 8 1 0.000007358 0.000003948 -0.000007343 9 1 0.000008322 -0.000001631 0.000003910 10 1 0.000003825 0.000000904 0.000000983 11 1 0.000007575 -0.000001644 -0.000004959 12 1 0.000012695 -0.000001534 -0.000007030 13 6 -0.001420409 0.001044952 0.000683119 14 1 0.000038629 0.000035011 -0.000010708 15 1 0.001315006 -0.000480298 0.000253460 16 1 0.000265205 -0.000762747 -0.001036739 17 6 0.000093177 -0.000146611 0.000046058 18 1 0.000001650 0.000005867 -0.000010627 19 1 -0.000006611 0.000013028 0.000006980 20 1 0.000001466 0.000006163 0.000003553 21 6 0.000056055 -0.000015172 0.000044440 22 1 0.000010182 -0.000007509 0.000008618 23 1 0.000002892 -0.000017121 -0.000014070 24 1 -0.000037221 0.000012826 0.000006047 25 6 -0.000060942 0.000143064 -0.000014599 26 1 0.000003318 -0.000005160 -0.000001186 27 1 0.000002715 -0.000012711 0.000004855 28 6 -0.000069579 0.000133518 -0.000040330 29 1 0.000004216 -0.000005057 0.000001784 30 1 0.000005929 -0.000009877 0.000000675 31 6 -0.000070502 0.000057721 -0.000043645 32 1 0.000006847 -0.000004748 0.000006914 33 6 -0.000074927 0.000086064 -0.000066969 34 6 -0.000099366 0.000091927 -0.000110963 35 1 0.000006369 -0.000004359 0.000004564 36 1 0.000007514 -0.000006545 0.000008986 37 1 0.000005731 -0.000007743 0.000003275 38 6 -0.000058359 0.000049877 -0.000008245 39 1 0.000002534 -0.000003850 -0.000000686 40 7 0.000146944 0.000012046 -0.000191284 41 1 0.000051336 0.000111949 0.000083463 42 1 -0.000080085 -0.000071266 0.000088455 43 1 -0.000026197 0.000012011 -0.000057500 44 1 0.000032517 -0.000038404 -0.000032134 45 1 0.000003540 -0.000000903 0.000003714 46 6 -0.000066259 0.000034894 -0.000038646 47 1 0.000004646 -0.000004879 -0.000001316 48 1 0.000006882 -0.000003618 0.000004903 49 6 -0.000035537 0.000019276 -0.000007371 50 6 -0.000006077 -0.000017277 0.000012746 51 1 -0.000001333 0.000000744 -0.000002044 52 1 0.000002748 0.000003613 0.000000968 53 1 0.000001896 -0.000001929 0.000004509 54 6 -0.000035528 0.000034917 0.000002853 55 1 0.000003345 -0.000005696 -0.000002877 56 6 0.000004802 0.000016731 0.000032836 57 1 -0.000001313 -0.000000285 -0.000004592 58 1 -0.000001133 0.000003226 0.000002513 59 17 -0.000018689 -0.000112230 -0.000014684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420409 RMS 0.000211125 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 = 0.18893 NET REACTION COORDINATE UP TO THIS POINT = 6.53433 # 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 4.718156 -1.252753 0.986142 2 6 0 1.755717 0.747733 0.374001 3 6 0 2.423882 0.760834 -0.789935 4 6 0 2.537119 -0.503300 -1.606089 5 6 0 3.907624 -1.212890 -1.452114 6 6 0 4.067445 -1.789920 -0.074486 7 1 0 1.284112 -0.193963 0.660413 8 1 0 1.746521 -1.206467 -1.324888 9 1 0 2.396897 -0.277763 -2.669523 10 1 0 3.953564 -2.015420 -2.199770 11 1 0 4.708775 -0.507419 -1.693253 12 1 0 3.438786 -2.659443 0.133075 13 6 0 4.607153 -1.874341 2.350411 14 1 0 4.033581 -2.803496 2.340802 15 1 0 5.594736 -2.068429 2.792936 16 1 0 4.101946 -1.179847 3.026084 17 6 0 5.536539 0.003487 0.927289 18 1 0 5.018112 0.792430 1.481666 19 1 0 6.506362 -0.129913 1.419210 20 1 0 5.698782 0.374333 -0.084296 21 6 0 3.082229 1.971241 -1.390296 22 1 0 2.543000 2.284765 -2.291103 23 1 0 3.110091 2.823468 -0.712057 24 1 0 4.112047 1.762099 -1.702869 25 6 0 1.526130 1.869632 1.338657 26 1 0 1.842923 1.543368 2.338082 27 1 0 2.138732 2.740770 1.092364 28 6 0 0.041595 2.288618 1.434198 29 1 0 -0.562137 1.404150 1.655380 30 1 0 -0.063322 2.956121 2.298133 31 6 0 -1.285134 2.452970 -0.703525 32 1 0 -1.597864 3.086541 -1.534445 33 6 0 -0.470357 3.004133 0.209031 34 6 0 -0.020922 4.433911 0.069872 35 1 0 1.071484 4.522073 0.057851 36 1 0 -0.400468 4.888786 -0.847247 37 1 0 -0.372052 5.036039 0.915906 38 6 0 -1.874889 1.075454 -0.719677 39 1 0 -1.453200 0.445549 0.068500 40 7 0 6.541654 -3.374051 -0.502531 41 1 0 6.172588 -4.145897 -1.059163 42 1 0 7.206385 -2.844165 -1.067271 43 1 0 7.021764 -3.751208 0.314962 44 1 0 5.728147 -2.728103 -0.189563 45 1 0 -1.616802 0.594633 -1.671692 46 6 0 -3.408310 1.109852 -0.568302 47 1 0 -3.655658 1.592864 0.381652 48 1 0 -3.823422 1.747372 -1.360548 49 6 0 -4.063619 -0.246642 -0.636722 50 6 0 -4.006988 -0.932780 -1.972401 51 1 0 -2.983040 -1.227636 -2.227281 52 1 0 -4.632040 -1.823982 -2.025626 53 1 0 -4.341798 -0.248164 -2.758828 54 6 0 -4.660414 -0.751909 0.455369 55 1 0 -4.675996 -0.145938 1.358931 56 6 0 -5.345867 -2.064638 0.572390 57 1 0 -5.043008 -2.591924 1.477796 58 1 0 -5.183548 -2.716728 -0.283087 59 17 0 -7.143985 -1.863737 0.723799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2944050 0.0815095 0.0713522 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1901.1664418306 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000150 -0.000064 -0.000080 Rot= 1.000000 -0.000018 -0.000010 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) = -1298.95864234 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 0.11835467D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101613 -0.000087432 -0.000081480 2 6 -0.000067731 0.000102121 0.000081642 3 6 0.000000358 0.000013376 0.000095452 4 6 -0.000042072 -0.000025111 0.000147557 5 6 -0.000033257 0.000011253 0.000059814 6 6 0.000106348 -0.000080430 0.000089298 7 1 0.000019261 -0.000014975 -0.000014252 8 1 0.000006404 0.000004559 -0.000033436 9 1 0.000010578 0.000006567 -0.000016799 10 1 0.000004187 -0.000005442 -0.000003978 11 1 0.000001582 -0.000003968 -0.000005417 12 1 -0.000022224 0.000022113 0.000005549 13 6 0.002694876 -0.001978174 -0.000792407 14 1 -0.000138739 -0.000005765 0.000043231 15 1 -0.002114553 0.000789729 -0.000455988 16 1 -0.000277153 0.000903975 0.001205108 17 6 0.000200770 -0.000197929 0.000056868 18 1 -0.000047256 0.000061701 0.000005383 19 1 -0.000027303 0.000015984 -0.000014281 20 1 -0.000022369 0.000015411 -0.000016040 21 6 0.000048934 -0.000046114 0.000039991 22 1 -0.000007612 0.000008241 -0.000006470 23 1 -0.000007258 0.000016322 0.000006493 24 1 0.000000858 0.000000300 -0.000007806 25 6 -0.000067721 0.000179692 -0.000011102 26 1 0.000013721 -0.000035455 -0.000010709 27 1 0.000012150 -0.000024566 0.000007345 28 6 -0.000076836 0.000170960 -0.000041493 29 1 0.000014751 -0.000022206 0.000003212 30 1 0.000016496 -0.000029138 0.000006689 31 6 -0.000080826 0.000055944 -0.000054377 32 1 0.000016045 -0.000007471 0.000011096 33 6 -0.000084494 0.000105961 -0.000079324 34 6 -0.000119784 0.000109989 -0.000148489 35 1 0.000011059 -0.000018433 0.000017151 36 1 0.000020576 -0.000014083 0.000021327 37 1 0.000018492 -0.000024185 0.000015495 38 6 -0.000065487 0.000046945 0.000003278 39 1 0.000009390 -0.000013102 -0.000002385 40 7 0.000368905 -0.000160369 -0.000375644 41 1 0.000152846 0.000340104 0.000265768 42 1 -0.000264309 -0.000223621 0.000253864 43 1 -0.000107127 0.000070050 -0.000233384 44 1 -0.000047500 0.000008656 -0.000023209 45 1 0.000008644 -0.000003925 0.000004568 46 6 -0.000077477 0.000039887 -0.000058382 47 1 0.000015201 -0.000012071 0.000001862 48 1 0.000014436 -0.000002274 0.000010131 49 6 -0.000041112 0.000017843 -0.000008086 50 6 -0.000002297 -0.000042546 0.000018247 51 1 -0.000002400 0.000003045 -0.000006686 52 1 0.000005188 0.000010254 -0.000002711 53 1 0.000001580 0.000001962 0.000004045 54 6 -0.000040421 0.000048545 0.000003778 55 1 0.000011119 -0.000010717 -0.000000459 56 6 0.000007214 0.000023976 0.000054085 57 1 -0.000002602 -0.000004969 -0.000010247 58 1 -0.000005475 0.000002952 -0.000003291 59 17 -0.000020188 -0.000113947 -0.000019995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694876 RMS 0.000341714 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 = 0.18668 NET REACTION COORDINATE UP TO THIS POINT = 6.72101 # 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 4.722419 -1.257306 0.986581 2 6 0 1.753940 0.750692 0.375937 3 6 0 2.423512 0.761488 -0.787215 4 6 0 2.535927 -0.503565 -1.602083 5 6 0 3.906851 -1.212526 -1.450271 6 6 0 4.068848 -1.791620 -0.073873 7 1 0 1.281578 -0.190278 0.663414 8 1 0 1.746056 -1.206700 -1.318836 9 1 0 2.393533 -0.279013 -2.665449 10 1 0 3.952510 -2.014104 -2.198975 11 1 0 4.707448 -0.506423 -1.691342 12 1 0 3.440819 -2.661699 0.133198 13 6 0 4.615582 -1.884794 2.348142 14 1 0 4.040417 -2.813169 2.339647 15 1 0 5.596089 -2.071958 2.792108 16 1 0 4.114202 -1.189661 3.033803 17 6 0 5.540538 -0.000807 0.929408 18 1 0 5.023082 0.786839 1.486814 19 1 0 6.511456 -0.135491 1.418714 20 1 0 5.700361 0.372465 -0.081681 21 6 0 3.083406 1.970489 -1.388786 22 1 0 2.546789 2.281690 -2.292144 23 1 0 3.109166 2.824550 -0.712561 24 1 0 4.114259 1.760595 -1.697768 25 6 0 1.523919 1.874373 1.338407 26 1 0 1.840733 1.549944 2.338397 27 1 0 2.136392 2.745140 1.090559 28 6 0 0.039257 2.293199 1.433031 29 1 0 -0.564252 1.408877 1.655465 30 1 0 -0.065854 2.961864 2.296032 31 6 0 -1.287477 2.454401 -0.705046 32 1 0 -1.600258 3.086802 -1.536831 33 6 0 -0.472889 3.006942 0.206861 34 6 0 -0.024038 4.436722 0.065946 35 1 0 1.068323 4.525372 0.054661 36 1 0 -0.403112 4.890051 -0.852117 37 1 0 -0.376109 5.039844 0.910876 38 6 0 -1.876763 1.076672 -0.719519 39 1 0 -1.455847 0.448323 0.070332 40 7 0 6.545182 -3.372935 -0.505446 41 1 0 6.178176 -4.129838 -1.084661 42 1 0 7.223176 -2.836286 -1.048599 43 1 0 7.009274 -3.771702 0.311746 44 1 0 5.731793 -2.727496 -0.191251 45 1 0 -1.617284 0.594173 -1.670319 46 6 0 -3.410390 1.110737 -0.570094 47 1 0 -3.659108 1.595194 0.378762 48 1 0 -3.824754 1.746752 -1.363936 49 6 0 -4.064862 -0.246237 -0.637102 50 6 0 -4.007176 -0.933942 -1.971930 51 1 0 -2.982700 -1.227122 -2.226652 52 1 0 -4.630526 -1.826425 -2.023968 53 1 0 -4.343466 -0.250921 -2.759135 54 6 0 -4.661697 -0.750645 0.455367 55 1 0 -4.678139 -0.143566 1.358166 56 6 0 -5.345921 -2.063899 0.573776 57 1 0 -5.043186 -2.589510 1.480198 58 1 0 -5.182254 -2.717101 -0.280600 59 17 0 -7.144387 -1.864776 0.723548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2941196 0.0814639 0.0712922 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1900.7099635966 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000073 0.000009 0.000026 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95866103 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11789156D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021156 -0.000331988 -0.000079299 2 6 -0.000043934 0.000108693 0.000059813 3 6 -0.000021028 0.000026922 0.000071208 4 6 -0.000051260 -0.000013074 0.000141446 5 6 -0.000019647 0.000029285 0.000055239 6 6 0.000148657 -0.000005092 0.000179340 7 1 0.000007979 -0.000019955 -0.000012094 8 1 -0.000005276 -0.000001834 -0.000024518 9 1 0.000015787 0.000010300 -0.000021248 10 1 0.000003083 -0.000005512 -0.000003644 11 1 0.000004693 0.000000717 -0.000016067 12 1 0.000004736 0.000004224 -0.000009659 13 6 -0.002412362 0.001413803 0.000666564 14 1 0.000113441 0.000110583 -0.000018772 15 1 0.002242999 -0.000751041 0.000518324 16 1 0.000212078 -0.000853035 -0.001234451 17 6 0.000117515 -0.000165859 0.000091622 18 1 0.000007818 -0.000019638 -0.000033445 19 1 -0.000002241 0.000043130 0.000003449 20 1 -0.000014366 0.000020329 -0.000009786 21 6 0.000045860 0.000025274 0.000018372 22 1 0.000037653 -0.000021624 0.000079103 23 1 0.000002615 -0.000059709 -0.000054073 24 1 -0.000052923 0.000035068 0.000005978 25 6 -0.000066601 0.000166371 -0.000019655 26 1 0.000007990 -0.000028190 0.000004968 27 1 0.000012891 -0.000018422 0.000011570 28 6 -0.000072195 0.000156344 -0.000038323 29 1 0.000011614 -0.000013912 -0.000001417 30 1 0.000010256 -0.000023155 0.000008402 31 6 -0.000066710 0.000044787 -0.000042303 32 1 0.000012785 -0.000004951 0.000009366 33 6 -0.000077683 0.000086447 -0.000075276 34 6 -0.000112802 0.000098677 -0.000139757 35 1 0.000018473 -0.000016655 0.000014688 36 1 0.000016918 -0.000005257 0.000018038 37 1 0.000018693 -0.000017364 0.000014696 38 6 -0.000055011 0.000038212 0.000016199 39 1 0.000006309 -0.000007258 -0.000009717 40 7 0.000590248 -0.000458109 -0.000542110 41 1 0.000399976 0.000700184 0.000587499 42 1 -0.000553647 -0.000493010 0.000511274 43 1 -0.000286047 0.000247436 -0.000651151 44 1 -0.000045758 0.000008068 -0.000030463 45 1 0.000003795 0.000004014 0.000004934 46 6 -0.000071146 0.000033847 -0.000068726 47 1 0.000014243 -0.000012649 0.000003235 48 1 0.000010166 -0.000001608 0.000014156 49 6 -0.000039648 0.000011154 -0.000013121 50 6 -0.000008220 -0.000050125 0.000012189 51 1 -0.000009291 0.000004668 -0.000005910 52 1 0.000010732 0.000021146 -0.000001031 53 1 0.000005323 -0.000002789 0.000010372 54 6 -0.000038822 0.000044765 -0.000000248 55 1 0.000009038 -0.000008972 0.000001645 56 6 0.000007889 0.000025426 0.000058239 57 1 -0.000002421 -0.000005557 -0.000011616 58 1 -0.000006641 0.000006767 -0.000002317 59 17 -0.000017731 -0.000110299 -0.000021732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412362 RMS 0.000337474 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 = 0.18217 NET REACTION COORDINATE UP TO THIS POINT = 6.90318 # 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 4.725213 -1.261702 0.987102 2 6 0 1.752421 0.753484 0.377787 3 6 0 2.423314 0.762056 -0.784663 4 6 0 2.535021 -0.503948 -1.598121 5 6 0 3.906531 -1.212380 -1.448538 6 6 0 4.070748 -1.793941 -0.073123 7 1 0 1.278887 -0.186638 0.666160 8 1 0 1.745788 -1.206978 -1.312730 9 1 0 2.390611 -0.280380 -2.661433 10 1 0 3.951675 -2.012837 -2.198470 11 1 0 4.706424 -0.505544 -1.689674 12 1 0 3.443660 -2.665004 0.132767 13 6 0 4.621113 -1.890413 2.348837 14 1 0 4.047128 -2.819109 2.337788 15 1 0 5.612056 -2.088279 2.783621 16 1 0 4.121483 -1.199792 3.032462 17 6 0 5.543966 -0.005494 0.930928 18 1 0 5.029132 0.780512 1.492894 19 1 0 6.516607 -0.142034 1.416675 20 1 0 5.700498 0.371134 -0.079422 21 6 0 3.084597 1.969857 -1.387094 22 1 0 2.550424 2.278887 -2.292384 23 1 0 3.108309 2.825250 -0.712670 24 1 0 4.116422 1.759866 -1.692590 25 6 0 1.521887 1.878801 1.338286 26 1 0 1.838409 1.556297 2.338971 27 1 0 2.134187 2.749326 1.089214 28 6 0 0.037126 2.297579 1.432025 29 1 0 -0.566433 1.413641 1.655701 30 1 0 -0.068198 2.967590 2.293981 31 6 0 -1.289632 2.455785 -0.706277 32 1 0 -1.602534 3.086998 -1.538947 33 6 0 -0.475131 3.009616 0.204919 34 6 0 -0.026838 4.439415 0.062269 35 1 0 1.065474 4.528643 0.052019 36 1 0 -0.405110 4.891108 -0.856975 37 1 0 -0.380245 5.043813 0.905732 38 6 0 -1.878545 1.077902 -0.719038 39 1 0 -1.458721 0.451239 0.072705 40 7 0 6.548631 -3.372533 -0.509674 41 1 0 6.183142 -4.109765 -1.114438 42 1 0 7.244230 -2.831648 -1.025622 43 1 0 6.991401 -3.797961 0.306388 44 1 0 5.736559 -2.725662 -0.194928 45 1 0 -1.617462 0.593621 -1.668483 46 6 0 -3.412433 1.111623 -0.572018 47 1 0 -3.662930 1.597746 0.375511 48 1 0 -3.825895 1.745903 -1.367733 49 6 0 -4.065982 -0.245888 -0.637544 50 6 0 -4.007424 -0.935100 -1.971521 51 1 0 -2.982156 -1.224675 -2.227190 52 1 0 -4.627403 -1.830080 -2.021604 53 1 0 -4.347399 -0.254393 -2.759169 54 6 0 -4.662813 -0.749440 0.455323 55 1 0 -4.680279 -0.141107 1.357273 56 6 0 -5.345760 -2.063227 0.575243 57 1 0 -5.043228 -2.586931 1.482835 58 1 0 -5.180637 -2.717677 -0.277872 59 17 0 -7.144567 -1.865952 0.723209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938349 0.0814236 0.0712384 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1900.2755516547 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000131 -0.000069 -0.000076 Rot= 1.000000 -0.000023 -0.000008 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95867356 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 0.11785582D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374805 0.000081228 0.000297745 2 6 -0.000064544 0.000107886 0.000068695 3 6 -0.000014572 0.000019846 0.000138288 4 6 -0.000031873 -0.000032289 0.000179340 5 6 -0.000002562 -0.000042455 0.000104435 6 6 -0.000223071 -0.000146858 -0.000292378 7 1 0.000023204 -0.000024346 -0.000021686 8 1 0.000014539 0.000000656 -0.000038453 9 1 0.000018761 -0.000000989 -0.000026526 10 1 0.000009650 -0.000007174 -0.000004019 11 1 0.000017290 -0.000006509 -0.000006846 12 1 -0.000018529 0.000028414 -0.000003670 13 6 0.003163380 -0.002028262 -0.000728543 14 1 -0.000235389 -0.000078179 0.000007658 15 1 -0.002430601 0.000864954 -0.000520450 16 1 -0.000291893 0.000959305 0.001157930 17 6 0.000151846 -0.000114247 0.000103093 18 1 -0.000013745 0.000043388 -0.000020416 19 1 -0.000093459 0.000009498 -0.000043232 20 1 -0.000018105 0.000016596 -0.000015949 21 6 0.000089686 -0.000034865 0.000098308 22 1 -0.000018163 0.000020577 -0.000039698 23 1 -0.000007743 -0.000002819 -0.000005935 24 1 -0.000034171 0.000009411 -0.000020097 25 6 -0.000082903 0.000185914 -0.000012468 26 1 0.000025477 -0.000049505 0.000002553 27 1 0.000020716 -0.000024272 0.000004952 28 6 -0.000078109 0.000192042 -0.000041229 29 1 0.000014364 -0.000037492 0.000005356 30 1 0.000024691 -0.000041694 0.000011528 31 6 -0.000077086 0.000043056 -0.000059430 32 1 0.000020599 -0.000005426 0.000023036 33 6 -0.000079178 0.000102990 -0.000088981 34 6 -0.000120170 0.000111565 -0.000181107 35 1 0.000025339 -0.000018031 0.000022833 36 1 0.000021352 -0.000018682 0.000034067 37 1 0.000026585 -0.000031794 0.000026425 38 6 -0.000067694 0.000038327 0.000031426 39 1 0.000016028 -0.000018449 -0.000008737 40 7 0.000634170 -0.000517436 -0.000161999 41 1 0.000440346 0.000596289 0.000504651 42 1 -0.000599660 -0.000466860 0.000446827 43 1 -0.000415640 0.000408147 -0.000903510 44 1 0.000007034 -0.000046371 0.000015261 45 1 0.000006250 0.000001591 -0.000000141 46 6 -0.000082317 0.000037148 -0.000101041 47 1 0.000022746 -0.000016801 0.000010043 48 1 0.000017061 -0.000002475 0.000022701 49 6 -0.000041916 0.000009440 -0.000014496 50 6 -0.000012763 -0.000088374 0.000007231 51 1 -0.000017601 0.000008143 -0.000010505 52 1 0.000022441 0.000045928 -0.000003644 53 1 0.000011661 -0.000001316 0.000015266 54 6 -0.000042725 0.000058981 0.000003247 55 1 0.000014521 -0.000018713 0.000000528 56 6 0.000011092 0.000036404 0.000086166 57 1 0.000000406 -0.000011534 -0.000016924 58 1 -0.000004757 0.000001217 -0.000010993 59 17 -0.000025099 -0.000104720 -0.000026485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163380 RMS 0.000399560 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 = 0.18104 NET REACTION COORDINATE UP TO THIS POINT = 7.08422 # 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 4.730916 -1.266814 0.987696 2 6 0 1.750325 0.756825 0.380093 3 6 0 2.422942 0.763031 -0.781360 4 6 0 2.533926 -0.503840 -1.593685 5 6 0 3.905726 -1.211888 -1.446346 6 6 0 4.071733 -1.795378 -0.072405 7 1 0 1.276029 -0.182642 0.669337 8 1 0 1.745366 -1.206899 -1.306584 9 1 0 2.387584 -0.281108 -2.656959 10 1 0 3.950395 -2.011451 -2.197293 11 1 0 4.705347 -0.504694 -1.687412 12 1 0 3.445162 -2.666842 0.133087 13 6 0 4.631110 -1.901763 2.346495 14 1 0 4.053849 -2.828975 2.335282 15 1 0 5.615788 -2.095745 2.782046 16 1 0 4.135528 -1.210123 3.038183 17 6 0 5.548431 -0.009794 0.933172 18 1 0 5.034929 0.774180 1.499486 19 1 0 6.522808 -0.147458 1.414912 20 1 0 5.701071 0.370195 -0.076656 21 6 0 3.085761 1.969490 -1.384868 22 1 0 2.554096 2.276288 -2.292577 23 1 0 3.107475 2.826523 -0.712427 24 1 0 4.118388 1.759010 -1.687165 25 6 0 1.519230 1.883940 1.338387 26 1 0 1.835421 1.562928 2.339676 27 1 0 2.131811 2.753893 1.088115 28 6 0 0.034381 2.302749 1.430812 29 1 0 -0.568904 1.418892 1.655737 30 1 0 -0.071183 2.973866 2.291855 31 6 0 -1.292252 2.457367 -0.707917 32 1 0 -1.605079 3.087284 -1.541560 33 6 0 -0.477912 3.012771 0.202488 34 6 0 -0.029849 4.442419 0.057760 35 1 0 1.062484 4.531660 0.047980 36 1 0 -0.407763 4.892725 -0.862247 37 1 0 -0.383536 5.047807 0.900382 38 6 0 -1.880626 1.079224 -0.718836 39 1 0 -1.461694 0.454242 0.074740 40 7 0 6.551783 -3.372455 -0.513087 41 1 0 6.189932 -4.103836 -1.123935 42 1 0 7.248692 -2.829303 -1.021213 43 1 0 6.990992 -3.803928 0.299199 44 1 0 5.739003 -2.727377 -0.196719 45 1 0 -1.617739 0.593210 -1.666928 46 6 0 -3.414775 1.112458 -0.574356 47 1 0 -3.666867 1.600156 0.371956 48 1 0 -3.827292 1.745078 -1.371847 49 6 0 -4.067362 -0.245632 -0.638167 50 6 0 -4.007895 -0.936563 -1.971192 51 1 0 -2.981605 -1.221020 -2.228593 52 1 0 -4.623364 -1.834817 -2.018946 53 1 0 -4.352998 -0.258538 -2.759024 54 6 0 -4.664191 -0.748023 0.455257 55 1 0 -4.682380 -0.138395 1.356309 56 6 0 -5.345787 -2.062362 0.577013 57 1 0 -5.043474 -2.584084 1.485828 58 1 0 -5.179056 -2.718205 -0.274759 59 17 0 -7.145054 -1.867155 0.722744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2935004 0.0813728 0.0711705 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.7820706982 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000082 -0.000006 0.000009 Rot= 1.000000 0.000003 -0.000004 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95870885 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11618457D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131289 -0.000347859 -0.000294250 2 6 -0.000038011 0.000092276 0.000045532 3 6 -0.000014841 0.000025377 0.000075668 4 6 -0.000042143 0.000003544 0.000103989 5 6 -0.000035968 0.000063049 0.000035641 6 6 0.000334597 0.000040620 0.000375768 7 1 0.000005590 -0.000011914 -0.000008662 8 1 -0.000002015 0.000002008 -0.000020477 9 1 0.000008341 0.000010308 -0.000006456 10 1 -0.000000865 -0.000004255 0.000001436 11 1 -0.000004226 -0.000000049 -0.000011140 12 1 -0.000005913 -0.000001002 0.000001558 13 6 -0.001398619 0.000671359 0.000350973 14 1 0.000130852 0.000181072 0.000027609 15 1 0.001288738 -0.000422469 0.000282922 16 1 0.000095391 -0.000503302 -0.000700709 17 6 0.000161995 -0.000108688 0.000043707 18 1 0.000024035 -0.000059976 -0.000064637 19 1 -0.000030741 0.000054329 -0.000013986 20 1 -0.000017956 -0.000008027 0.000071500 21 6 0.000014159 0.000009047 0.000027716 22 1 0.000008338 -0.000000552 0.000050324 23 1 0.000002073 -0.000020918 -0.000021585 24 1 -0.000001936 0.000005723 -0.000007283 25 6 -0.000056969 0.000121958 -0.000011126 26 1 0.000004932 -0.000019993 0.000003284 27 1 0.000012552 -0.000007627 0.000004603 28 6 -0.000065437 0.000126048 -0.000030714 29 1 0.000007242 -0.000006744 -0.000003353 30 1 0.000004950 -0.000016744 0.000003312 31 6 -0.000052301 0.000039900 -0.000030796 32 1 0.000007853 -0.000003473 0.000004722 33 6 -0.000064792 0.000069283 -0.000066311 34 6 -0.000075720 0.000073072 -0.000120299 35 1 0.000015094 -0.000012906 0.000005004 36 1 0.000006049 -0.000002384 0.000013105 37 1 0.000012947 -0.000007761 0.000014972 38 6 -0.000044043 0.000030303 0.000010624 39 1 0.000001477 -0.000001765 -0.000014785 40 7 -0.000261311 0.000274023 0.000050030 41 1 -0.000273475 -0.000500863 -0.000455504 42 1 0.000408910 0.000455803 -0.000341650 43 1 0.000221688 -0.000228931 0.000583122 44 1 -0.000036079 -0.000009658 0.000057220 45 1 -0.000001391 0.000008322 0.000007734 46 6 -0.000059613 0.000025134 -0.000062836 47 1 0.000012556 -0.000014523 -0.000002914 48 1 0.000008092 -0.000002660 0.000014971 49 6 -0.000039029 0.000003423 -0.000008624 50 6 -0.000031365 -0.000065874 -0.000023310 51 1 -0.000043903 0.000005565 -0.000000370 52 1 0.000039919 0.000071519 0.000000779 53 1 0.000025356 -0.000029663 0.000030272 54 6 -0.000028357 0.000032380 0.000000191 55 1 0.000006077 -0.000008893 -0.000000706 56 6 0.000009574 0.000017620 0.000054441 57 1 -0.000007997 0.000000325 -0.000015650 58 1 -0.000008369 0.000014166 0.000006867 59 17 -0.000004705 -0.000098084 -0.000021462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001398619 RMS 0.000206998 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 = 0.18053 NET REACTION COORDINATE UP TO THIS POINT = 7.26475 # 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 4.733212 -1.270924 0.988195 2 6 0 1.748926 0.759300 0.381885 3 6 0 2.422911 0.763713 -0.778786 4 6 0 2.533449 -0.503890 -1.590036 5 6 0 3.905350 -1.212178 -1.444205 6 6 0 4.073061 -1.797990 -0.071060 7 1 0 1.273622 -0.179453 0.671782 8 1 0 1.745073 -1.206622 -1.301653 9 1 0 2.385898 -0.281641 -2.653207 10 1 0 3.949150 -2.010770 -2.196209 11 1 0 4.704790 -0.504780 -1.685192 12 1 0 3.445519 -2.668896 0.133883 13 6 0 4.635781 -1.906701 2.346749 14 1 0 4.059511 -2.833952 2.335094 15 1 0 5.625826 -2.105587 2.776661 16 1 0 4.141961 -1.217842 3.038421 17 6 0 5.551644 -0.014319 0.934322 18 1 0 5.040654 0.767884 1.504908 19 1 0 6.527691 -0.153401 1.412294 20 1 0 5.700713 0.368902 -0.074615 21 6 0 3.086851 1.969265 -1.382866 22 1 0 2.557455 2.274226 -2.292279 23 1 0 3.106543 2.827474 -0.711989 24 1 0 4.120439 1.758756 -1.681868 25 6 0 1.517226 1.887686 1.338549 26 1 0 1.832701 1.568099 2.340502 27 1 0 2.129861 2.757428 1.087625 28 6 0 0.032307 2.306605 1.429795 29 1 0 -0.571202 1.423202 1.655694 30 1 0 -0.073648 2.978986 2.289822 31 6 0 -1.294158 2.458627 -0.709171 32 1 0 -1.607012 3.087452 -1.543655 33 6 0 -0.479805 3.015106 0.200547 34 6 0 -0.031638 4.444541 0.053929 35 1 0 1.060694 4.533517 0.042386 36 1 0 -0.410649 4.894030 -0.866073 37 1 0 -0.384053 5.050960 0.896278 38 6 0 -1.882197 1.080348 -0.718628 39 1 0 -1.464268 0.456828 0.076562 40 7 0 6.555009 -3.371990 -0.517629 41 1 0 6.207691 -4.085695 -1.165244 42 1 0 7.263673 -2.805839 -0.993214 43 1 0 6.977141 -3.830697 0.292091 44 1 0 5.736034 -2.736158 -0.196252 45 1 0 -1.617772 0.592904 -1.665506 46 6 0 -3.416582 1.113110 -0.576389 47 1 0 -3.670386 1.602387 0.368603 48 1 0 -3.828270 1.744024 -1.375667 49 6 0 -4.068333 -0.245485 -0.638657 50 6 0 -4.008638 -0.937634 -1.970960 51 1 0 -2.981239 -1.214588 -2.231973 52 1 0 -4.617430 -1.840567 -2.015345 53 1 0 -4.361888 -0.263204 -2.758298 54 6 0 -4.665028 -0.746972 0.455260 55 1 0 -4.683926 -0.136082 1.355442 56 6 0 -5.345615 -2.061663 0.578739 57 1 0 -5.043731 -2.581276 1.488878 58 1 0 -5.177469 -2.718961 -0.271563 59 17 0 -7.145184 -1.868099 0.722511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2932579 0.0813367 0.0711233 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1899.3647334544 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000107 -0.000004 -0.000070 Rot= 1.000000 -0.000026 -0.000006 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95869205 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 0.11545851D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309979 0.000016785 0.000287636 2 6 -0.000056308 0.000090783 0.000078307 3 6 -0.000000572 0.000019201 0.000107834 4 6 -0.000014470 -0.000015273 0.000176719 5 6 -0.000013574 -0.000038423 0.000085603 6 6 -0.000260892 -0.000078995 -0.000356683 7 1 0.000017400 -0.000025714 -0.000019037 8 1 -0.000000670 -0.000007808 -0.000026619 9 1 0.000013923 -0.000007644 -0.000041962 10 1 0.000016911 -0.000010617 -0.000006998 11 1 0.000009150 -0.000012863 -0.000012792 12 1 0.000015692 -0.000009184 0.000024614 13 6 0.001390080 -0.000924702 -0.000218972 14 1 -0.000156587 -0.000092380 -0.000010975 15 1 -0.000863715 0.000317607 -0.000155659 16 1 -0.000209873 0.000474448 0.000497362 17 6 0.000124201 -0.000192963 0.000033279 18 1 -0.000037155 0.000066583 0.000003735 19 1 -0.000046057 -0.000014046 -0.000003841 20 1 -0.000003548 0.000015469 -0.000049086 21 6 0.000090184 -0.000041536 0.000118824 22 1 -0.000037953 0.000023456 -0.000065523 23 1 -0.000001176 0.000010862 0.000018956 24 1 -0.000011216 -0.000000010 -0.000033311 25 6 -0.000080056 0.000162259 0.000009357 26 1 0.000026552 -0.000036606 -0.000001117 27 1 0.000012423 -0.000024294 0.000000554 28 6 -0.000070250 0.000167737 -0.000034791 29 1 0.000010885 -0.000039261 0.000006346 30 1 0.000024534 -0.000036640 0.000011514 31 6 -0.000077116 0.000034674 -0.000057924 32 1 0.000016046 -0.000002040 0.000019026 33 6 -0.000057487 0.000090055 -0.000081553 34 6 -0.000076933 0.000074132 -0.000192057 35 1 0.000023629 -0.000014322 0.000025533 36 1 0.000009549 -0.000017926 0.000028968 37 1 0.000008902 -0.000005390 0.000046202 38 6 -0.000068441 0.000040307 0.000036718 39 1 0.000020444 -0.000018972 0.000000612 40 7 0.001434405 -0.000705971 -0.002335622 41 1 0.001129118 0.002531570 0.002339432 42 1 -0.002177993 -0.002116638 0.001653420 43 1 -0.000442510 0.000628450 -0.001431372 44 1 0.000169057 -0.000226320 -0.000410746 45 1 0.000005668 -0.000007116 -0.000013441 46 6 -0.000073367 0.000028089 -0.000114241 47 1 0.000018820 -0.000004503 0.000022048 48 1 0.000010396 0.000000217 0.000020185 49 6 -0.000031280 0.000002345 -0.000017360 50 6 -0.000036724 -0.000086394 -0.000032538 51 1 -0.000040844 0.000004460 0.000004097 52 1 0.000030731 0.000067620 -0.000008290 53 1 0.000031091 -0.000018029 0.000033042 54 6 -0.000027457 0.000050935 0.000001830 55 1 0.000011280 -0.000013660 0.000007288 56 6 0.000012882 0.000032048 0.000097176 57 1 0.000005346 -0.000014407 -0.000013625 58 1 -0.000003430 -0.000006175 -0.000018619 59 17 -0.000021624 -0.000083272 -0.000031465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531570 RMS 0.000481597 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 = 0.18657 NET REACTION COORDINATE UP TO THIS POINT = 7.45132 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.736933 -1.275691 0.989063 2 6 0 1.747178 0.762229 0.384274 3 6 0 2.422683 0.764443 -0.775565 4 6 0 2.532147 -0.504018 -1.585640 5 6 0 3.904372 -1.211982 -1.442210 6 6 0 4.074183 -1.799755 -0.070247 7 1 0 1.270735 -0.175726 0.674947 8 1 0 1.744402 -1.206618 -1.295044 9 1 0 2.382407 -0.282779 -2.648781 10 1 0 3.947547 -2.009764 -2.195147 11 1 0 4.703359 -0.504178 -1.683416 12 1 0 3.448738 -2.672393 0.133964 13 6 0 4.643214 -1.915274 2.346470 14 1 0 4.066108 -2.842095 2.333980 15 1 0 5.634432 -2.116127 2.772764 16 1 0 4.151945 -1.227793 3.042154 17 6 0 5.555772 -0.019370 0.936240 18 1 0 5.047751 0.761483 1.511648 19 1 0 6.533691 -0.161156 1.409947 20 1 0 5.701141 0.367029 -0.072194 21 6 0 3.088436 1.968672 -1.380407 22 1 0 2.561440 2.272019 -2.291972 23 1 0 3.106580 2.828122 -0.711019 24 1 0 4.122871 1.757407 -1.676396 25 6 0 1.514936 1.892324 1.338865 26 1 0 1.830177 1.574636 2.341517 27 1 0 2.127468 2.761749 1.086569 28 6 0 0.029918 2.311188 1.428866 29 1 0 -0.573572 1.428063 1.656009 30 1 0 -0.076344 2.984911 2.287823 31 6 0 -1.296551 2.459967 -0.710411 32 1 0 -1.609487 3.087580 -1.545795 33 6 0 -0.482147 3.017803 0.198463 34 6 0 -0.034122 4.447067 0.049502 35 1 0 1.058199 4.535970 0.035558 36 1 0 -0.415017 4.895552 -0.870233 37 1 0 -0.384761 5.054465 0.891899 38 6 0 -1.884176 1.081518 -0.718067 39 1 0 -1.467617 0.459876 0.079356 40 7 0 6.558958 -3.370114 -0.522708 41 1 0 6.201248 -4.082589 -1.154308 42 1 0 7.264408 -2.820553 -1.007257 43 1 0 6.984766 -3.824738 0.284068 44 1 0 5.745496 -2.729052 -0.202920 45 1 0 -1.617595 0.592077 -1.663385 46 6 0 -3.418894 1.113916 -0.579113 47 1 0 -3.674890 1.605322 0.364260 48 1 0 -3.829331 1.742719 -1.380741 49 6 0 -4.069577 -0.245350 -0.639444 50 6 0 -4.009594 -0.938974 -1.970908 51 1 0 -2.980652 -1.206592 -2.236194 52 1 0 -4.610298 -1.847799 -2.011431 53 1 0 -4.372814 -0.268615 -2.757531 54 6 0 -4.665994 -0.745722 0.455160 55 1 0 -4.685615 -0.133342 1.354348 56 6 0 -5.345377 -2.060877 0.580801 57 1 0 -5.044060 -2.577984 1.492606 58 1 0 -5.175458 -2.720078 -0.267743 59 17 0 -7.145427 -1.869042 0.721783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2929869 0.0812906 0.0710659 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.9621641729 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000093 -0.000054 -0.000016 Rot= 1.000000 0.000011 -0.000012 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95872458 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11339745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255685 -0.000033731 0.000181667 2 6 -0.000048071 0.000106413 0.000058594 3 6 -0.000019621 0.000024186 0.000112472 4 6 -0.000052268 -0.000019511 0.000141637 5 6 -0.000020829 -0.000037338 0.000095231 6 6 -0.000062978 -0.000152891 -0.000099656 7 1 0.000025537 -0.000015067 -0.000023447 8 1 0.000021716 0.000009893 -0.000039999 9 1 0.000012302 -0.000000942 -0.000010835 10 1 0.000005704 -0.000001768 -0.000009844 11 1 0.000012738 0.000006903 -0.000011813 12 1 -0.000027203 0.000049817 -0.000025320 13 6 0.001180703 -0.000715099 -0.000193593 14 1 -0.000122196 -0.000046564 -0.000010631 15 1 -0.000856037 0.000318168 -0.000163807 16 1 -0.000059728 0.000268704 0.000251979 17 6 0.000143044 -0.000056589 0.000077496 18 1 0.000031964 -0.000013799 -0.000060795 19 1 -0.000112056 0.000046126 -0.000051686 20 1 -0.000004162 -0.000009233 0.000059360 21 6 0.000090945 -0.000027429 0.000036466 22 1 0.000009183 -0.000004776 0.000038331 23 1 0.000010025 -0.000008049 -0.000013180 24 1 -0.000084650 0.000021490 -0.000005007 25 6 -0.000059339 0.000156656 0.000003785 26 1 0.000018747 -0.000036511 -0.000018155 27 1 0.000012569 -0.000035424 0.000007197 28 6 -0.000073401 0.000167287 -0.000032931 29 1 0.000019056 -0.000027340 0.000003132 30 1 0.000022541 -0.000043845 0.000005882 31 6 -0.000068246 0.000038016 -0.000047236 32 1 0.000019870 -0.000008908 0.000024249 33 6 -0.000067226 0.000086776 -0.000086720 34 6 -0.000078195 0.000072308 -0.000190535 35 1 0.000021043 -0.000020612 0.000031464 36 1 0.000021477 -0.000020109 0.000037132 37 1 0.000009036 -0.000013178 0.000039706 38 6 -0.000055923 0.000022058 0.000021078 39 1 0.000004062 -0.000007529 -0.000020081 40 7 -0.000777697 0.000232739 0.001789537 41 1 -0.000885101 -0.001845813 -0.001720629 42 1 0.001689105 0.001517079 -0.001199841 43 1 0.000134178 -0.000115962 0.000688700 44 1 -0.000134921 0.000220588 0.000360048 45 1 0.000001719 0.000011952 0.000022142 46 6 -0.000086254 0.000033918 -0.000101642 47 1 0.000025713 -0.000031776 -0.000013640 48 1 0.000026904 -0.000012324 0.000038499 49 6 -0.000051952 -0.000001506 -0.000006595 50 6 -0.000072643 -0.000156512 -0.000133836 51 1 -0.000166067 0.000021421 0.000013649 52 1 0.000130782 0.000226868 -0.000007762 53 1 0.000092743 -0.000115569 0.000118581 54 6 -0.000023444 0.000045269 0.000011211 55 1 0.000012968 -0.000024909 -0.000005765 56 6 0.000024841 0.000016499 0.000099014 57 1 -0.000010476 -0.000001033 -0.000040063 58 1 -0.000009811 0.000022851 0.000010319 59 17 0.000003596 -0.000082339 -0.000033513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845813 RMS 0.000352094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17430 NET REACTION COORDINATE UP TO THIS POINT = 7.62562 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.742210 -1.280253 0.990012 2 6 0 1.745372 0.765457 0.387083 3 6 0 2.422853 0.765493 -0.771589 4 6 0 2.531401 -0.503646 -1.580819 5 6 0 3.903684 -1.211818 -1.439689 6 6 0 4.075556 -1.801400 -0.068917 7 1 0 1.268010 -0.171894 0.678173 8 1 0 1.743970 -1.206036 -1.289064 9 1 0 2.380131 -0.282829 -2.643864 10 1 0 3.945779 -2.008819 -2.193544 11 1 0 4.702482 -0.503954 -1.681388 12 1 0 3.449717 -2.673694 0.135047 13 6 0 4.650634 -1.923046 2.345701 14 1 0 4.071361 -2.848861 2.332718 15 1 0 5.639325 -2.123305 2.771845 16 1 0 4.161691 -1.235185 3.044140 17 6 0 5.561069 -0.023959 0.937808 18 1 0 5.055001 0.755748 1.516264 19 1 0 6.540198 -0.166746 1.408163 20 1 0 5.703483 0.364655 -0.070117 21 6 0 3.090439 1.968491 -1.376909 22 1 0 2.564670 2.271595 -2.289007 23 1 0 3.109014 2.828406 -0.708426 24 1 0 4.124589 1.756175 -1.671960 25 6 0 1.512311 1.897070 1.339662 26 1 0 1.826562 1.580402 2.342925 27 1 0 2.125457 2.765835 1.086877 28 6 0 0.027149 2.315929 1.427633 29 1 0 -0.575948 1.432727 1.655635 30 1 0 -0.079808 2.990499 2.285780 31 6 0 -1.299264 2.461393 -0.711950 32 1 0 -1.611920 3.087672 -1.548383 33 6 0 -0.484626 3.020577 0.195913 34 6 0 -0.035324 4.449108 0.044285 35 1 0 1.057123 4.535975 0.025275 36 1 0 -0.419661 4.897903 -0.873752 37 1 0 -0.380755 5.057066 0.888390 38 6 0 -1.886459 1.082707 -0.717724 39 1 0 -1.471389 0.463004 0.081995 40 7 0 6.560247 -3.370346 -0.528327 41 1 0 6.206637 -4.074130 -1.177597 42 1 0 7.273625 -2.811815 -0.998315 43 1 0 6.977606 -3.836797 0.277141 44 1 0 5.746010 -2.730812 -0.205026 45 1 0 -1.617316 0.591204 -1.661264 46 6 0 -3.421521 1.114547 -0.582355 47 1 0 -3.679618 1.607951 0.359370 48 1 0 -3.830475 1.741290 -1.386264 49 6 0 -4.071289 -0.245312 -0.640500 50 6 0 -4.012268 -0.940136 -1.971306 51 1 0 -2.982599 -1.198743 -2.242111 52 1 0 -4.605113 -1.853993 -2.007766 53 1 0 -4.385565 -0.273794 -2.756533 54 6 0 -4.666550 -0.744641 0.455247 55 1 0 -4.685800 -0.131082 1.353581 56 6 0 -5.344761 -2.060185 0.583295 57 1 0 -5.044115 -2.574812 1.496672 58 1 0 -5.172990 -2.721209 -0.263446 59 17 0 -7.145354 -1.870429 0.721161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926923 0.0812454 0.0710076 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.4776596690 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000062 0.000013 -0.000043 Rot= 1.000000 -0.000012 -0.000009 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95875743 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11085752D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102480 -0.000238939 -0.000312196 2 6 -0.000014052 0.000063752 0.000017311 3 6 -0.000009354 0.000020696 0.000085462 4 6 -0.000025886 0.000011085 0.000086471 5 6 -0.000002063 0.000017643 0.000058962 6 6 0.000214234 0.000078764 0.000272166 7 1 -0.000001456 -0.000000577 -0.000004330 8 1 -0.000003099 -0.000002504 -0.000005277 9 1 0.000005301 0.000007039 -0.000006906 10 1 -0.000001458 -0.000001916 -0.000002150 11 1 0.000008253 0.000008447 -0.000000473 12 1 -0.000017852 -0.000007208 0.000014055 13 6 -0.000559685 0.000081867 0.000043364 14 1 0.000078914 0.000114784 0.000019416 15 1 0.000642428 -0.000194785 0.000164103 16 1 -0.000061053 -0.000110203 -0.000182289 17 6 0.000121109 -0.000120009 0.000002387 18 1 -0.000026819 0.000015770 -0.000010403 19 1 0.000025062 0.000021903 0.000024575 20 1 0.000003063 0.000001191 0.000003475 21 6 -0.000016177 -0.000087113 0.000089339 22 1 -0.000077399 0.000033194 -0.000079875 23 1 0.000005669 0.000079315 0.000077613 24 1 0.000106955 -0.000040257 -0.000037520 25 6 -0.000045874 0.000072366 -0.000004118 26 1 0.000000179 -0.000004100 0.000009485 27 1 0.000008727 0.000009947 -0.000005213 28 6 -0.000044771 0.000074121 -0.000024090 29 1 -0.000002153 0.000002852 -0.000004776 30 1 -0.000002207 0.000002329 0.000002338 31 6 -0.000039693 0.000017783 -0.000017336 32 1 -0.000000209 0.000000177 -0.000000962 33 6 -0.000036219 0.000028272 -0.000047728 34 6 -0.000018599 0.000024148 -0.000104515 35 1 0.000006079 -0.000003549 0.000018942 36 1 -0.000000546 0.000003136 -0.000006250 37 1 -0.000017933 0.000025604 0.000014856 38 6 -0.000037944 0.000010982 0.000013128 39 1 -0.000006000 0.000008796 -0.000020203 40 7 0.000357567 0.000148225 -0.000632142 41 1 0.000219663 0.000291009 0.000390460 42 1 -0.000369817 -0.000274193 0.000173647 43 1 -0.000103304 -0.000096404 -0.000070322 44 1 -0.000053742 -0.000075824 0.000021959 45 1 -0.000009819 0.000016615 0.000015074 46 6 -0.000048855 0.000016938 -0.000053323 47 1 0.000007502 -0.000011654 -0.000005708 48 1 0.000003158 -0.000004330 0.000018247 49 6 -0.000036167 0.000011435 -0.000003652 50 6 -0.000062406 -0.000045003 -0.000101261 51 1 -0.000097393 -0.000005139 0.000030004 52 1 0.000051467 0.000100395 -0.000011878 53 1 0.000065782 -0.000073024 0.000070488 54 6 -0.000005728 0.000010141 -0.000009810 55 1 -0.000001761 0.000005040 0.000014797 56 6 0.000016120 0.000008079 0.000047119 57 1 -0.000006091 0.000002692 -0.000016650 58 1 -0.000006596 0.000015413 0.000007449 59 17 0.000025426 -0.000065214 -0.000025336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642428 RMS 0.000118690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17975 NET REACTION COORDINATE UP TO THIS POINT = 7.80537 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.745815 -1.285546 0.991030 2 6 0 1.743698 0.768526 0.390031 3 6 0 2.423351 0.766234 -0.767403 4 6 0 2.531101 -0.503660 -1.575639 5 6 0 3.903229 -1.212629 -1.436507 6 6 0 4.076733 -1.804570 -0.066796 7 1 0 1.265055 -0.167998 0.681726 8 1 0 1.743663 -1.205583 -1.282746 9 1 0 2.378636 -0.283142 -2.638601 10 1 0 3.944029 -2.008550 -2.191612 11 1 0 4.702142 -0.504829 -1.678101 12 1 0 3.449893 -2.676181 0.137013 13 6 0 4.656846 -1.929443 2.346400 14 1 0 4.077359 -2.854717 2.333719 15 1 0 5.648873 -2.132743 2.768195 16 1 0 4.169973 -1.242796 3.046347 17 6 0 5.566228 -0.030137 0.938924 18 1 0 5.062048 0.749150 1.519533 19 1 0 6.546200 -0.174277 1.407171 20 1 0 5.706824 0.360104 -0.068566 21 6 0 3.092593 1.967982 -1.373439 22 1 0 2.568054 2.270323 -2.286685 23 1 0 3.111050 2.828868 -0.705963 24 1 0 4.127143 1.754397 -1.666880 25 6 0 1.509327 1.901921 1.340251 26 1 0 1.822492 1.587239 2.344504 27 1 0 2.122514 2.770413 1.086532 28 6 0 0.023913 2.320511 1.425876 29 1 0 -0.579218 1.437528 1.654579 30 1 0 -0.084201 2.996423 2.282860 31 6 0 -1.301729 2.462858 -0.714496 32 1 0 -1.613976 3.088033 -1.551925 33 6 0 -0.487104 3.023182 0.192700 34 6 0 -0.037485 4.451447 0.039020 35 1 0 1.054998 4.538162 0.022922 36 1 0 -0.419353 4.898135 -0.881111 37 1 0 -0.385258 5.061591 0.880769 38 6 0 -1.889121 1.084229 -0.718832 39 1 0 -1.474002 0.465175 0.081271 40 7 0 6.564348 -3.368446 -0.535920 41 1 0 6.216348 -4.064264 -1.195641 42 1 0 7.278337 -2.802653 -0.994435 43 1 0 6.976988 -3.846689 0.265315 44 1 0 5.746987 -2.734926 -0.207942 45 1 0 -1.620278 0.591969 -1.661983 46 6 0 -3.424124 1.115903 -0.583342 47 1 0 -3.682187 1.609511 0.358188 48 1 0 -3.833316 1.742192 -1.387369 49 6 0 -4.073427 -0.244116 -0.640699 50 6 0 -4.013951 -0.940686 -1.970794 51 1 0 -2.987564 -1.216156 -2.233090 52 1 0 -4.620165 -1.843839 -2.011137 53 1 0 -4.369505 -0.270667 -2.759384 54 6 0 -4.667741 -0.743289 0.455596 55 1 0 -4.687312 -0.129358 1.353668 56 6 0 -5.344347 -2.059552 0.584149 57 1 0 -5.043504 -2.573340 1.497849 58 1 0 -5.171177 -2.720688 -0.262157 59 17 0 -7.145213 -1.872037 0.720818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2924226 0.0811963 0.0709467 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1898.0300867233 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000099 -0.000007 -0.000075 Rot= 1.000000 -0.000018 -0.000007 0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95877300 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 0.11220345D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181705 -0.000032416 0.000122863 2 6 -0.000011561 0.000057356 0.000012641 3 6 -0.000021665 0.000020949 0.000098202 4 6 -0.000009482 -0.000005324 0.000093353 5 6 -0.000009186 -0.000025571 0.000051141 6 6 -0.000096828 0.000004069 -0.000161172 7 1 0.000008658 0.000001114 -0.000007743 8 1 0.000004646 -0.000000721 -0.000004307 9 1 -0.000002039 -0.000004577 -0.000005557 10 1 0.000003502 0.000003968 0.000007688 11 1 -0.000004748 -0.000005312 -0.000005010 12 1 0.000008799 -0.000009512 0.000019469 13 6 0.000779851 -0.000442371 -0.000010799 14 1 -0.000071811 -0.000090666 -0.000015319 15 1 -0.000535413 0.000166071 -0.000074497 16 1 -0.000042790 0.000179183 0.000176621 17 6 0.000064842 -0.000103039 -0.000003371 18 1 -0.000026579 0.000041327 0.000010628 19 1 -0.000004514 -0.000016126 0.000018522 20 1 0.000018105 0.000004450 -0.000041812 21 6 0.000057260 -0.000026845 0.000058168 22 1 -0.000015019 0.000008126 -0.000003253 23 1 0.000007788 -0.000003768 0.000016905 24 1 -0.000012800 0.000001584 -0.000015960 25 6 -0.000039188 0.000069777 0.000004498 26 1 0.000002186 -0.000002005 -0.000014012 27 1 0.000001128 -0.000012467 0.000000737 28 6 -0.000051507 0.000076450 -0.000026715 29 1 -0.000001773 -0.000008997 0.000005218 30 1 0.000007449 -0.000013842 -0.000004784 31 6 -0.000032400 0.000028635 -0.000039827 32 1 0.000004674 -0.000001229 0.000005379 33 6 -0.000043109 0.000047310 -0.000045706 34 6 -0.000061584 0.000057036 -0.000062816 35 1 0.000009899 0.000011269 0.000002534 36 1 0.000012554 -0.000006841 0.000008391 37 1 0.000008787 -0.000045748 -0.000035733 38 6 -0.000040957 0.000031138 -0.000006440 39 1 0.000020167 -0.000015322 0.000016597 40 7 -0.000169956 -0.000203344 0.000246086 41 1 -0.000103873 0.000016054 -0.000112680 42 1 0.000163425 0.000061015 0.000016046 43 1 0.000032664 0.000218945 -0.000159359 44 1 0.000110245 -0.000024758 -0.000115164 45 1 0.000007001 -0.000026834 -0.000034978 46 6 -0.000032917 0.000013289 -0.000018509 47 1 -0.000000872 0.000027071 0.000041795 48 1 -0.000015136 0.000015166 -0.000017246 49 6 0.000013139 0.000031131 -0.000051970 50 6 0.000073655 0.000372955 0.000522364 51 1 0.000635452 -0.000129618 -0.000042035 52 1 -0.000510158 -0.000730519 -0.000009003 53 1 -0.000238218 0.000463261 -0.000407614 54 6 -0.000026756 0.000025358 -0.000008782 55 1 -0.000000731 0.000004517 0.000008308 56 6 -0.000007224 0.000031674 0.000007324 57 1 0.000010112 -0.000014451 0.000022297 58 1 0.000001061 -0.000017758 -0.000022699 59 17 -0.000007962 -0.000070267 -0.000008906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779851 RMS 0.000145835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19003 NET REACTION COORDINATE UP TO THIS POINT = 7.99540 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.751060 -1.290526 0.992046 2 6 0 1.741568 0.771282 0.392900 3 6 0 2.423341 0.767022 -0.763191 4 6 0 2.530014 -0.503458 -1.570651 5 6 0 3.902248 -1.212434 -1.433928 6 6 0 4.077888 -1.805991 -0.065395 7 1 0 1.261729 -0.164545 0.684813 8 1 0 1.743061 -1.205239 -1.276118 9 1 0 2.375642 -0.283478 -2.633499 10 1 0 3.941984 -2.007707 -2.189767 11 1 0 4.700873 -0.504557 -1.676142 12 1 0 3.451803 -2.678179 0.138385 13 6 0 4.664636 -1.937769 2.346233 14 1 0 4.083852 -2.862485 2.332669 15 1 0 5.655208 -2.141346 2.767266 16 1 0 4.179428 -1.251490 3.048694 17 6 0 5.571971 -0.035452 0.940283 18 1 0 5.069198 0.743527 1.522541 19 1 0 6.552476 -0.180837 1.406867 20 1 0 5.711275 0.355888 -0.067012 21 6 0 3.094979 1.967460 -1.369211 22 1 0 2.571256 2.270777 -2.282442 23 1 0 3.114992 2.828093 -0.701758 24 1 0 4.129098 1.752181 -1.662509 25 6 0 1.505864 1.906129 1.340982 26 1 0 1.817592 1.593003 2.346131 27 1 0 2.119399 2.774181 1.086773 28 6 0 0.020216 2.324609 1.423707 29 1 0 -0.582994 1.441784 1.652881 30 1 0 -0.089212 3.001641 2.279618 31 6 0 -1.303529 2.464087 -0.718127 32 1 0 -1.614813 3.088208 -1.556668 33 6 0 -0.489393 3.025429 0.188871 34 6 0 -0.039655 4.453475 0.033672 35 1 0 1.052881 4.540763 0.023451 36 1 0 -0.416795 4.897512 -0.889675 37 1 0 -0.392405 5.065538 0.871967 38 6 0 -1.891446 1.085686 -0.720985 39 1 0 -1.475392 0.466832 0.078820 40 7 0 6.566902 -3.366996 -0.542301 41 1 0 6.220259 -4.050683 -1.216260 42 1 0 7.290028 -2.798702 -0.984839 43 1 0 6.969103 -3.858238 0.256880 44 1 0 5.750707 -2.733724 -0.214109 45 1 0 -1.623958 0.592963 -1.664275 46 6 0 -3.426299 1.117565 -0.583600 47 1 0 -3.683207 1.610991 0.358357 48 1 0 -3.836449 1.743947 -1.387060 49 6 0 -4.075232 -0.242631 -0.640424 50 6 0 -4.013016 -0.941204 -1.969406 51 1 0 -2.985200 -1.223247 -2.224710 52 1 0 -4.625019 -1.842372 -2.011682 53 1 0 -4.360651 -0.269276 -2.761589 54 6 0 -4.669947 -0.741424 0.455811 55 1 0 -4.690836 -0.126934 1.353513 56 6 0 -5.344659 -2.058636 0.584711 57 1 0 -5.043147 -2.571663 1.498650 58 1 0 -5.170206 -2.719846 -0.261300 59 17 0 -7.145802 -1.873936 0.720823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2921888 0.0811471 0.0708858 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.5932279248 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000122 -0.000000 -0.000052 Rot= 1.000000 -0.000024 -0.000002 0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95879017 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11277310D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086669 -0.000169092 -0.000195975 2 6 -0.000036705 0.000038987 0.000047113 3 6 0.000027382 -0.000002943 0.000027313 4 6 -0.000017278 0.000002737 0.000037122 5 6 -0.000020973 0.000020018 0.000035377 6 6 0.000184275 -0.000027619 0.000298960 7 1 -0.000006623 0.000000486 -0.000000921 8 1 0.000002817 0.000006531 -0.000000068 9 1 -0.000004889 0.000003357 0.000009062 10 1 -0.000007239 -0.000004355 -0.000008625 11 1 0.000004745 0.000016333 0.000002269 12 1 -0.000017647 0.000024225 -0.000023049 13 6 -0.000378586 0.000105927 -0.000071830 14 1 0.000043400 0.000039685 0.000004934 15 1 0.000429555 -0.000115305 0.000096325 16 1 -0.000019307 -0.000082163 -0.000108102 17 6 0.000078711 -0.000111398 0.000027518 18 1 -0.000025717 0.000035165 0.000012938 19 1 0.000048343 0.000009479 0.000033485 20 1 0.000011438 -0.000000741 -0.000024003 21 6 0.000026498 -0.000103253 0.000062392 22 1 -0.000065223 0.000036578 -0.000077232 23 1 0.000003360 0.000103513 0.000088217 24 1 0.000046104 -0.000033787 -0.000018910 25 6 -0.000046893 0.000049093 0.000009426 26 1 -0.000002966 0.000002541 0.000004273 27 1 0.000004028 0.000009400 -0.000001972 28 6 -0.000041887 0.000046638 -0.000019979 29 1 -0.000005894 0.000000622 0.000000727 30 1 -0.000001560 0.000004541 -0.000000286 31 6 -0.000023032 0.000020415 -0.000035790 32 1 -0.000004808 0.000003864 -0.000007795 33 6 -0.000032754 0.000038838 -0.000031966 34 6 -0.000027859 0.000055584 -0.000036907 35 1 -0.000020636 0.000009650 -0.000013929 36 1 0.000004507 0.000002792 0.000011067 37 1 0.000020142 -0.000035833 -0.000036771 38 6 -0.000021550 0.000027601 -0.000009105 39 1 0.000012274 -0.000007932 0.000016556 40 7 0.000538532 -0.000273790 -0.000255518 41 1 0.000279082 0.000255135 0.000319878 42 1 -0.000361777 -0.000308189 0.000143522 43 1 -0.000261287 0.000178538 -0.000475672 44 1 -0.000133020 0.000145925 0.000182423 45 1 0.000008524 -0.000020682 -0.000031135 46 6 -0.000019318 0.000004372 -0.000026749 47 1 -0.000009730 0.000020724 0.000029231 48 1 -0.000016312 0.000013391 -0.000024345 49 6 -0.000011781 -0.000016244 -0.000019438 50 6 0.000072602 -0.000148085 -0.000093648 51 1 -0.000233178 0.000059909 0.000006662 52 1 0.000119907 0.000211764 -0.000013492 53 1 0.000064558 -0.000103571 0.000135682 54 6 -0.000036054 0.000020870 0.000019403 55 1 -0.000002296 -0.000006788 -0.000017068 56 6 -0.000008667 0.000024971 0.000012648 57 1 0.000001529 -0.000003086 0.000015867 58 1 0.000001224 -0.000006930 -0.000008850 59 17 -0.000023422 -0.000068413 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538532 RMS 0.000112068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18897 NET REACTION COORDINATE UP TO THIS POINT = 8.18437 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.755031 -1.295571 0.993178 2 6 0 1.739396 0.774244 0.396295 3 6 0 2.423881 0.767573 -0.758311 4 6 0 2.529656 -0.503612 -1.564853 5 6 0 3.902048 -1.212858 -1.430729 6 6 0 4.079780 -1.809004 -0.063273 7 1 0 1.257856 -0.160622 0.688572 8 1 0 1.743082 -1.205082 -1.268544 9 1 0 2.373176 -0.284057 -2.627487 10 1 0 3.940591 -2.006916 -2.187971 11 1 0 4.700340 -0.504528 -1.672882 12 1 0 3.451963 -2.679962 0.140015 13 6 0 4.670012 -1.944181 2.346459 14 1 0 4.089507 -2.868844 2.332364 15 1 0 5.662813 -2.149990 2.764677 16 1 0 4.185967 -1.259320 3.049915 17 6 0 5.578382 -0.041932 0.942067 18 1 0 5.078006 0.737079 1.526457 19 1 0 6.559466 -0.189714 1.407026 20 1 0 5.716857 0.350846 -0.064854 21 6 0 3.097642 1.966769 -1.364542 22 1 0 2.574453 2.270863 -2.277910 23 1 0 3.119143 2.827687 -0.697221 24 1 0 4.131424 1.749554 -1.657680 25 6 0 1.502234 1.910916 1.341935 26 1 0 1.812393 1.599774 2.348185 27 1 0 2.116010 2.778595 1.087026 28 6 0 0.016430 2.329514 1.421802 29 1 0 -0.587145 1.447162 1.651817 30 1 0 -0.094148 3.008121 2.276361 31 6 0 -1.305638 2.465525 -0.721303 32 1 0 -1.616461 3.088218 -1.561129 33 6 0 -0.491949 3.028291 0.185252 34 6 0 -0.041839 4.455986 0.027735 35 1 0 1.050667 4.542934 0.015409 36 1 0 -0.420276 4.899164 -0.895485 37 1 0 -0.392927 5.069009 0.865813 38 6 0 -1.893431 1.087050 -0.722158 39 1 0 -1.477392 0.469496 0.078733 40 7 0 6.569714 -3.365332 -0.551324 41 1 0 6.227079 -4.050722 -1.224034 42 1 0 7.283497 -2.790473 -0.997666 43 1 0 6.981395 -3.854070 0.241376 44 1 0 5.750645 -2.737207 -0.214788 45 1 0 -1.625696 0.592811 -1.664681 46 6 0 -3.428363 1.118720 -0.585110 47 1 0 -3.685747 1.613394 0.356159 48 1 0 -3.838659 1.743802 -1.389635 49 6 0 -4.076430 -0.241997 -0.640461 50 6 0 -4.013382 -0.941593 -1.968788 51 1 0 -2.985876 -1.223533 -2.224069 52 1 0 -4.625523 -1.842379 -2.011051 53 1 0 -4.360850 -0.269916 -2.760990 54 6 0 -4.671600 -0.739845 0.455965 55 1 0 -4.693744 -0.124157 1.352819 56 6 0 -5.344708 -2.057776 0.586158 57 1 0 -5.043182 -2.568949 1.501199 58 1 0 -5.168486 -2.720024 -0.258738 59 17 0 -7.146279 -1.875769 0.720538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2919213 0.0810974 0.0708243 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1897.1508389817 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000099 0.000036 -0.000095 Rot= 1.000000 -0.000018 -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) = -1298.95880009 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11160824D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267757 0.000006217 0.000199854 2 6 -0.000000100 0.000039392 -0.000013351 3 6 -0.000042465 0.000016468 0.000126839 4 6 -0.000012064 -0.000006773 0.000099585 5 6 0.000026653 -0.000040113 0.000050118 6 6 -0.000221252 0.000046844 -0.000363189 7 1 0.000012778 0.000003990 -0.000010795 8 1 0.000007754 0.000001451 -0.000006876 9 1 0.000013061 -0.000007771 -0.000005351 10 1 0.000010550 0.000010626 0.000015069 11 1 -0.000002588 -0.000018637 0.000002034 12 1 0.000028907 -0.000035321 0.000041119 13 6 0.000670590 -0.000470654 -0.000022306 14 1 -0.000064395 -0.000050306 -0.000010069 15 1 -0.000417226 0.000152890 -0.000064145 16 1 -0.000085759 0.000208520 0.000265520 17 6 0.000079634 -0.000075116 -0.000019012 18 1 -0.000013479 0.000010198 -0.000014481 19 1 -0.000050909 -0.000011285 -0.000009349 20 1 0.000002697 -0.000004309 0.000010028 21 6 0.000033678 -0.000032689 0.000087059 22 1 -0.000037253 0.000017945 -0.000049486 23 1 0.000006529 0.000004543 0.000026861 24 1 0.000024798 -0.000008339 -0.000014787 25 6 -0.000042083 0.000051374 0.000006228 26 1 0.000006395 -0.000005420 -0.000008222 27 1 0.000007254 -0.000003329 -0.000001905 28 6 -0.000047530 0.000071130 -0.000024414 29 1 0.000001643 -0.000004038 0.000001647 30 1 0.000009924 -0.000015531 -0.000008776 31 6 -0.000021283 0.000015086 -0.000041421 32 1 0.000007216 -0.000007611 0.000017982 33 6 -0.000029178 0.000025557 -0.000064003 34 6 -0.000017399 0.000002613 -0.000104426 35 1 0.000009878 -0.000008179 0.000006814 36 1 -0.000008020 -0.000004603 0.000004104 37 1 -0.000009268 0.000027810 0.000036191 38 6 -0.000018383 0.000012297 -0.000013750 39 1 -0.000005178 0.000007676 -0.000013675 40 7 -0.000858353 0.000963849 -0.000628965 41 1 -0.000419620 -0.000166594 -0.000221339 42 1 0.000437113 0.000336708 -0.000217033 43 1 0.000621573 -0.000716412 0.001262282 44 1 0.000216275 -0.000330697 -0.000325770 45 1 0.000000154 0.000011379 0.000015378 46 6 -0.000035849 0.000021592 -0.000024903 47 1 0.000006098 -0.000014186 -0.000013114 48 1 0.000014920 -0.000013232 0.000022817 49 6 -0.000021778 0.000028456 0.000018386 50 6 -0.000038191 -0.000035257 -0.000034246 51 1 -0.000039450 -0.000001131 0.000005667 52 1 0.000045895 0.000062276 0.000006228 53 1 0.000021187 -0.000038097 0.000014048 54 6 -0.000019202 0.000019421 0.000011367 55 1 0.000003172 -0.000016166 -0.000014536 56 6 0.000005080 0.000001286 0.000027671 57 1 -0.000008001 0.000005460 -0.000021926 58 1 -0.000002518 0.000014125 0.000013145 59 17 -0.000010390 -0.000055385 -0.000008416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262282 RMS 0.000196728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18970 NET REACTION COORDINATE UP TO THIS POINT = 8.37407 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.759777 -1.299612 0.994988 2 6 0 1.737275 0.776708 0.398774 3 6 0 2.423668 0.768371 -0.754533 4 6 0 2.528827 -0.503295 -1.560400 5 6 0 3.901382 -1.212303 -1.427626 6 6 0 4.079902 -1.809166 -0.061101 7 1 0 1.254470 -0.157434 0.691188 8 1 0 1.742775 -1.204728 -1.262709 9 1 0 2.371050 -0.284352 -2.622972 10 1 0 3.939443 -2.005938 -2.185323 11 1 0 4.699516 -0.503860 -1.669857 12 1 0 3.453529 -2.681199 0.142280 13 6 0 4.677562 -1.951250 2.347551 14 1 0 4.095844 -2.875288 2.332923 15 1 0 5.669948 -2.157699 2.763989 16 1 0 4.195549 -1.266939 3.054805 17 6 0 5.583982 -0.046554 0.943939 18 1 0 5.084617 0.732869 1.528286 19 1 0 6.564766 -0.195486 1.408576 20 1 0 5.722807 0.346133 -0.062805 21 6 0 3.100053 1.966323 -1.360340 22 1 0 2.577683 2.272183 -2.273728 23 1 0 3.123718 2.826652 -0.692397 24 1 0 4.133481 1.746831 -1.653402 25 6 0 1.499229 1.914599 1.342659 26 1 0 1.808052 1.604795 2.349713 27 1 0 2.113354 2.781928 1.087357 28 6 0 0.013352 2.333377 1.420057 29 1 0 -0.590583 1.451466 1.650861 30 1 0 -0.098163 3.013373 2.273366 31 6 0 -1.307318 2.466175 -0.724057 32 1 0 -1.617720 3.087613 -1.564950 33 6 0 -0.493942 3.030234 0.181974 34 6 0 -0.042993 4.457385 0.021822 35 1 0 1.049563 4.543037 0.003077 36 1 0 -0.426041 4.900736 -0.899407 37 1 0 -0.388544 5.071044 0.861633 38 6 0 -1.894990 1.087659 -0.723245 39 1 0 -1.478903 0.471128 0.078386 40 7 0 6.570494 -3.363248 -0.559257 41 1 0 6.217254 -4.030076 -1.246984 42 1 0 7.294785 -2.789856 -0.991731 43 1 0 6.971625 -3.877607 0.229133 44 1 0 5.758367 -2.732830 -0.217788 45 1 0 -1.627144 0.592317 -1.665161 46 6 0 -3.429933 1.119252 -0.586348 47 1 0 -3.687463 1.614693 0.354470 48 1 0 -3.840225 1.743555 -1.391434 49 6 0 -4.077690 -0.241604 -0.640638 50 6 0 -4.014556 -0.942193 -1.968448 51 1 0 -2.987829 -1.227956 -2.222005 52 1 0 -4.629851 -1.840578 -2.011164 53 1 0 -4.358268 -0.269867 -2.761573 54 6 0 -4.672731 -0.738879 0.456120 55 1 0 -4.695291 -0.122540 1.352452 56 6 0 -5.344811 -2.057206 0.587313 57 1 0 -5.043420 -2.567041 1.503111 58 1 0 -5.167282 -2.720200 -0.256696 59 17 0 -7.146650 -1.876958 0.720283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2917295 0.0810548 0.0707760 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.7684887761 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000081 -0.000035 -0.000066 Rot= 1.000000 -0.000021 -0.000008 0.000013 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95880559 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 0.10993392D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170344 -0.000172090 -0.000194138 2 6 -0.000049599 0.000040567 0.000080736 3 6 0.000041544 0.000002338 0.000001614 4 6 -0.000015276 0.000021373 0.000050148 5 6 -0.000050949 0.000076177 0.000015725 6 6 0.000335236 -0.000052062 0.000513895 7 1 0.000004171 -0.000005388 -0.000009291 8 1 -0.000009085 -0.000001423 -0.000015261 9 1 -0.000002231 0.000007376 -0.000013188 10 1 -0.000003186 -0.000010216 -0.000013470 11 1 -0.000004656 0.000006965 -0.000004806 12 1 -0.000034961 0.000040592 -0.000030842 13 6 -0.000236976 0.000236721 0.000127107 14 1 0.000012281 0.000009226 0.000002642 15 1 0.000165737 -0.000058609 -0.000002067 16 1 0.000127695 -0.000224056 -0.000322168 17 6 0.000064062 -0.000172879 0.000040723 18 1 -0.000074533 0.000095742 0.000063326 19 1 0.000102830 0.000004957 0.000053812 20 1 0.000000006 0.000041197 -0.000112089 21 6 0.000074695 -0.000050818 0.000015021 22 1 -0.000004731 -0.000001836 0.000017083 23 1 -0.000004528 0.000043775 0.000021799 24 1 -0.000044775 0.000011088 -0.000004536 25 6 -0.000043624 0.000074815 0.000017236 26 1 0.000009866 -0.000011619 -0.000007739 27 1 0.000000415 -0.000011907 0.000002238 28 6 -0.000050844 0.000072313 -0.000024876 29 1 0.000013236 -0.000004642 0.000000257 30 1 0.000009236 -0.000013430 0.000003027 31 6 -0.000025168 0.000011315 -0.000042922 32 1 0.000003645 -0.000003851 0.000011530 33 6 -0.000017221 0.000030032 -0.000068679 34 6 0.000008084 -0.000018340 -0.000136632 35 1 0.000000355 -0.000022260 0.000031134 36 1 -0.000002823 -0.000003770 -0.000003042 37 1 -0.000029417 0.000051518 0.000060618 38 6 -0.000028540 0.000013261 -0.000017372 39 1 -0.000004215 -0.000000082 -0.000006237 40 7 0.000721975 -0.002025128 0.001129403 41 1 0.000403770 0.000427439 0.000373746 42 1 0.000191655 -0.000145102 0.000062454 43 1 -0.000992373 0.001569920 -0.002036972 44 1 -0.000309309 0.000127571 0.000350056 45 1 -0.000000807 0.000009433 0.000012852 46 6 -0.000026788 0.000024698 -0.000000912 47 1 0.000006700 -0.000011534 -0.000007325 48 1 0.000006521 -0.000000749 0.000010090 49 6 -0.000026360 0.000026565 0.000014609 50 6 -0.000048531 0.000033502 0.000011083 51 1 0.000061999 -0.000019931 0.000010959 52 1 -0.000021200 -0.000057332 0.000000873 53 1 -0.000010737 0.000008174 -0.000033186 54 6 -0.000008978 0.000024495 -0.000004957 55 1 0.000007253 0.000005265 0.000014434 56 6 0.000001870 0.000001991 0.000014785 57 1 0.000001475 -0.000004354 -0.000009142 58 1 -0.000004644 0.000000144 -0.000002775 59 17 -0.000018903 -0.000047136 -0.000010391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036972 RMS 0.000293850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18512 NET REACTION COORDINATE UP TO THIS POINT = 8.55919 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.763633 -1.303668 0.995672 2 6 0 1.735378 0.779570 0.401660 3 6 0 2.423893 0.769387 -0.750451 4 6 0 2.528062 -0.502721 -1.555593 5 6 0 3.900798 -1.211561 -1.425089 6 6 0 4.082374 -1.811425 -0.059665 7 1 0 1.250882 -0.153694 0.694081 8 1 0 1.742355 -1.203939 -1.256389 9 1 0 2.368513 -0.284128 -2.618007 10 1 0 3.938239 -2.003992 -2.184129 11 1 0 4.698471 -0.502576 -1.667241 12 1 0 3.454526 -2.682427 0.143439 13 6 0 4.684306 -1.958159 2.347054 14 1 0 4.103121 -2.882522 2.331426 15 1 0 5.678118 -2.165789 2.760683 16 1 0 4.203333 -1.275899 3.055613 17 6 0 5.589140 -0.051372 0.945624 18 1 0 5.091432 0.727753 1.532425 19 1 0 6.570672 -0.202350 1.408870 20 1 0 5.727032 0.343019 -0.060880 21 6 0 3.102414 1.966253 -1.356070 22 1 0 2.580150 2.273657 -2.268865 23 1 0 3.128274 2.826279 -0.687694 24 1 0 4.135092 1.744908 -1.649806 25 6 0 1.496202 1.918872 1.343581 26 1 0 1.803776 1.610750 2.351522 27 1 0 2.110398 2.785950 1.087668 28 6 0 0.010144 2.337556 1.418492 29 1 0 -0.593978 1.456000 1.650133 30 1 0 -0.102459 3.019053 2.270473 31 6 0 -1.309370 2.466982 -0.726616 32 1 0 -1.619357 3.087184 -1.568585 33 6 0 -0.496185 3.032317 0.178808 34 6 0 -0.044579 4.458964 0.015901 35 1 0 1.047998 4.543547 -0.006070 36 1 0 -0.429771 4.901305 -0.905002 37 1 0 -0.387382 5.074289 0.855761 38 6 0 -1.897216 1.088563 -0.724234 39 1 0 -1.481030 0.472711 0.077854 40 7 0 6.572533 -3.363166 -0.566228 41 1 0 6.232823 -4.029083 -1.259745 42 1 0 7.304553 -2.786656 -0.985467 43 1 0 6.963637 -3.869764 0.224793 44 1 0 5.753546 -2.736446 -0.229730 45 1 0 -1.629811 0.592291 -1.665794 46 6 0 -3.432106 1.120280 -0.587003 47 1 0 -3.689516 1.616017 0.353677 48 1 0 -3.842644 1.744199 -1.392245 49 6 0 -4.079520 -0.240702 -0.640641 50 6 0 -4.014816 -0.943491 -1.967439 51 1 0 -2.989561 -1.243056 -2.212231 52 1 0 -4.641119 -1.834229 -2.013222 53 1 0 -4.343731 -0.268347 -2.764627 54 6 0 -4.674353 -0.737637 0.456354 55 1 0 -4.697652 -0.120799 1.352334 56 6 0 -5.345084 -2.056609 0.587970 57 1 0 -5.043520 -2.565630 1.504154 58 1 0 -5.166377 -2.719877 -0.255576 59 17 0 -7.147140 -1.878116 0.719978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2915140 0.0810074 0.0707181 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.3872011012 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000124 0.000001 -0.000049 Rot= 1.000000 -0.000009 -0.000003 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95881352 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10927531D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256989 -0.000025320 0.000327830 2 6 -0.000028188 0.000056893 0.000030178 3 6 -0.000011538 0.000026006 0.000114921 4 6 -0.000005494 -0.000014876 0.000093804 5 6 0.000051944 -0.000063589 0.000089245 6 6 -0.000241126 -0.000032350 -0.000293559 7 1 0.000019618 -0.000011726 -0.000008990 8 1 0.000009698 0.000002359 -0.000022989 9 1 0.000010733 -0.000002283 -0.000008299 10 1 0.000004299 0.000006618 -0.000002415 11 1 0.000002240 -0.000006126 -0.000014118 12 1 0.000019480 -0.000022994 -0.000006864 13 6 0.000200915 -0.000200074 -0.000221440 14 1 -0.000017501 0.000025442 -0.000001836 15 1 -0.000118537 0.000077026 -0.000043202 16 1 -0.000035926 0.000097326 0.000120788 17 6 0.000144768 -0.000045993 0.000049715 18 1 0.000022628 -0.000059508 -0.000067895 19 1 -0.000105452 0.000041917 -0.000051063 20 1 -0.000031498 -0.000008330 0.000067077 21 6 0.000030031 -0.000008080 0.000114260 22 1 -0.000037484 0.000015286 -0.000055285 23 1 -0.000007711 0.000000910 0.000000410 24 1 0.000034471 -0.000007034 -0.000025114 25 6 -0.000055853 0.000078449 0.000018237 26 1 0.000013387 -0.000018615 -0.000008160 27 1 0.000012413 -0.000015354 0.000002339 28 6 -0.000054547 0.000083925 -0.000038778 29 1 0.000014864 -0.000014029 0.000002767 30 1 0.000014774 -0.000025890 0.000006123 31 6 -0.000026517 0.000014977 -0.000055558 32 1 0.000009690 -0.000001863 0.000017435 33 6 -0.000030763 0.000032738 -0.000069129 34 6 -0.000025998 0.000027907 -0.000140481 35 1 0.000005352 -0.000007528 0.000044700 36 1 0.000026756 -0.000012520 0.000032701 37 1 -0.000007824 -0.000011059 0.000012697 38 6 -0.000037114 0.000008393 -0.000024417 39 1 0.000006074 -0.000005552 0.000000767 40 7 0.000413021 0.002396481 -0.001550630 41 1 0.000086937 -0.000363135 -0.000106677 42 1 -0.001358913 -0.000604496 0.000284384 43 1 0.000639489 -0.001601716 0.001489778 44 1 0.000268165 0.000201877 -0.000148696 45 1 0.000004974 0.000001890 0.000010515 46 6 -0.000035598 0.000017693 -0.000007573 47 1 0.000008924 -0.000004262 0.000001076 48 1 0.000007862 -0.000000444 0.000004369 49 6 -0.000008210 0.000011390 -0.000021546 50 6 0.000071645 0.000007157 -0.000036027 51 1 -0.000092068 0.000048822 0.000022671 52 1 0.000013758 -0.000006793 -0.000025096 53 1 0.000020192 -0.000061474 0.000089880 54 6 -0.000032875 0.000027774 0.000000130 55 1 0.000003394 -0.000000658 0.000005865 56 6 -0.000005067 0.000019609 0.000015542 57 1 0.000002066 -0.000007080 -0.000003054 58 1 -0.000004728 -0.000000494 -0.000008494 59 17 -0.000035022 -0.000057620 -0.000002815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396481 RMS 0.000308195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17832 NET REACTION COORDINATE UP TO THIS POINT = 8.73751 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.766946 -1.307124 0.996066 2 6 0 1.734019 0.781526 0.403845 3 6 0 2.424109 0.770085 -0.747284 4 6 0 2.527777 -0.502309 -1.552197 5 6 0 3.900698 -1.211247 -1.423533 6 6 0 4.082536 -1.812189 -0.059121 7 1 0 1.248769 -0.151253 0.696489 8 1 0 1.742505 -1.203479 -1.251805 9 1 0 2.366657 -0.283784 -2.614353 10 1 0 3.937425 -2.002802 -2.183506 11 1 0 4.698096 -0.501879 -1.665451 12 1 0 3.455345 -2.683778 0.143506 13 6 0 4.688891 -1.963679 2.345968 14 1 0 4.107998 -2.888203 2.329585 15 1 0 5.682824 -2.171505 2.758001 16 1 0 4.209080 -1.282426 3.057040 17 6 0 5.593182 -0.055290 0.946639 18 1 0 5.096058 0.723545 1.534045 19 1 0 6.574635 -0.207113 1.409405 20 1 0 5.731012 0.339761 -0.059561 21 6 0 3.104012 1.966327 -1.352638 22 1 0 2.581009 2.275963 -2.264223 23 1 0 3.132854 2.825403 -0.683185 24 1 0 4.135790 1.743259 -1.648083 25 6 0 1.493734 1.921811 1.344349 26 1 0 1.800014 1.614896 2.353021 27 1 0 2.108095 2.788709 1.088297 28 6 0 0.007538 2.340459 1.417017 29 1 0 -0.596822 1.459217 1.649226 30 1 0 -0.106115 3.023140 2.267913 31 6 0 -1.310534 2.467276 -0.729204 32 1 0 -1.619767 3.086508 -1.572166 33 6 0 -0.497654 3.033528 0.175931 34 6 0 -0.045587 4.459818 0.011282 35 1 0 1.047008 4.544299 -0.006301 36 1 0 -0.426972 4.899712 -0.912366 37 1 0 -0.391987 5.077449 0.848042 38 6 0 -1.898957 1.089082 -0.725518 39 1 0 -1.482153 0.473391 0.076402 40 7 0 6.574987 -3.360697 -0.569973 41 1 0 6.234618 -4.014329 -1.277167 42 1 0 7.302082 -2.780047 -0.982635 43 1 0 6.965157 -3.893184 0.211402 44 1 0 5.758893 -2.735512 -0.224715 45 1 0 -1.633060 0.592179 -1.667216 46 6 0 -3.433664 1.121208 -0.586644 47 1 0 -3.690099 1.616741 0.354445 48 1 0 -3.845080 1.745310 -1.391331 49 6 0 -4.080889 -0.239770 -0.640117 50 6 0 -4.012977 -0.945136 -1.965654 51 1 0 -2.991354 -1.273410 -2.192694 52 1 0 -4.663074 -1.819020 -2.020277 53 1 0 -4.310074 -0.262001 -2.769385 54 6 0 -4.676452 -0.736252 0.456632 55 1 0 -4.701388 -0.118959 1.352302 56 6 0 -5.345791 -2.055943 0.587809 57 1 0 -5.043550 -2.565157 1.503675 58 1 0 -5.166361 -2.718569 -0.256123 59 17 0 -7.147925 -1.878952 0.720040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2914183 0.0809724 0.0706764 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1896.1302264695 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000102 -0.000067 -0.000069 Rot= 1.000000 -0.000023 -0.000003 0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95881010 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11069328D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112127 -0.000120597 -0.000298488 2 6 -0.000031371 0.000051454 0.000069290 3 6 0.000010927 0.000018195 0.000085546 4 6 -0.000024482 0.000030144 0.000098964 5 6 -0.000063980 0.000069925 0.000003857 6 6 0.000235494 0.000002098 0.000268177 7 1 0.000012406 -0.000025831 -0.000014120 8 1 -0.000000298 -0.000007880 -0.000033186 9 1 0.000012523 -0.000000171 -0.000040961 10 1 0.000008331 -0.000011506 0.000005699 11 1 0.000010736 -0.000011081 -0.000008239 12 1 -0.000002337 0.000024205 -0.000016793 13 6 -0.000064924 -0.000018679 0.000179018 14 1 -0.000047217 0.000047958 0.000010570 15 1 0.000159401 -0.000036888 0.000055581 16 1 0.000022465 -0.000095967 -0.000121604 17 6 0.000113244 -0.000086425 0.000019794 18 1 -0.000011256 0.000022805 -0.000018078 19 1 -0.000019302 0.000029791 -0.000011810 20 1 -0.000035127 0.000013771 0.000021475 21 6 0.000052209 -0.000022077 0.000135794 22 1 -0.000043118 0.000016538 -0.000073282 23 1 -0.000027125 0.000018773 0.000002411 24 1 0.000046552 -0.000012019 -0.000041872 25 6 -0.000068198 0.000077714 0.000014039 26 1 0.000024447 -0.000036220 -0.000005299 27 1 0.000021357 -0.000016391 -0.000006746 28 6 -0.000074038 0.000079988 -0.000045298 29 1 0.000018532 -0.000020297 0.000002319 30 1 0.000024979 -0.000028115 0.000013325 31 6 -0.000019545 0.000000190 -0.000081266 32 1 0.000011609 -0.000001163 0.000018437 33 6 -0.000047510 0.000030719 -0.000077745 34 6 -0.000057621 0.000043971 -0.000125861 35 1 0.000037637 0.000012938 0.000036429 36 1 0.000022386 -0.000005984 0.000030629 37 1 0.000009919 -0.000048105 0.000005193 38 6 -0.000038829 0.000002582 -0.000047475 39 1 0.000008178 -0.000004848 -0.000006611 40 7 -0.000861974 -0.003238258 0.000993056 41 1 -0.000147564 0.000766205 0.000717086 42 1 0.001737654 0.000954614 -0.000190587 43 1 -0.000606201 0.001808018 -0.001695933 44 1 -0.000128357 -0.000290904 0.000069805 45 1 0.000014575 0.000002401 0.000016891 46 6 -0.000041690 0.000040249 0.000031185 47 1 0.000016036 -0.000014855 -0.000010820 48 1 0.000023709 -0.000014167 0.000011732 49 6 0.000016648 0.000071157 -0.000001257 50 6 0.000270963 -0.000158603 -0.000382012 51 1 -0.000652821 0.000227000 0.000086619 52 1 0.000299166 0.000314673 -0.000070833 53 1 0.000125234 -0.000422384 0.000440339 54 6 -0.000071788 0.000050217 0.000021609 55 1 0.000011445 -0.000023278 -0.000024519 56 6 -0.000014772 0.000032169 -0.000011886 57 1 -0.000000377 -0.000006555 -0.000003508 58 1 -0.000005788 0.000000034 -0.000008200 59 17 -0.000059026 -0.000081251 0.000009424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238258 RMS 0.000381693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17934 NET REACTION COORDINATE UP TO THIS POINT = 8.91685 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.769078 -1.308905 0.996909 2 6 0 1.732914 0.782882 0.405543 3 6 0 2.424249 0.770979 -0.744834 4 6 0 2.527862 -0.501430 -1.549698 5 6 0 3.900572 -1.210689 -1.421679 6 6 0 4.083968 -1.812918 -0.057758 7 1 0 1.247546 -0.149913 0.697908 8 1 0 1.742461 -1.202571 -1.249709 9 1 0 2.366875 -0.282707 -2.611896 10 1 0 3.936721 -2.001991 -2.181948 11 1 0 4.698170 -0.501681 -1.663925 12 1 0 3.456968 -2.684717 0.144497 13 6 0 4.693611 -1.967172 2.346672 14 1 0 4.111077 -2.890857 2.330059 15 1 0 5.688889 -2.177068 2.756046 16 1 0 4.216055 -1.286524 3.059643 17 6 0 5.594949 -0.056796 0.947434 18 1 0 5.097368 0.722208 1.534085 19 1 0 6.576280 -0.207798 1.410405 20 1 0 5.732652 0.337959 -0.058759 21 6 0 3.104862 1.966866 -1.350160 22 1 0 2.581435 2.277330 -2.261535 23 1 0 3.134821 2.825836 -0.680370 24 1 0 4.136233 1.742752 -1.646561 25 6 0 1.491401 1.923667 1.345087 26 1 0 1.796258 1.617001 2.354239 27 1 0 2.106488 2.790124 1.089378 28 6 0 0.005109 2.342595 1.415401 29 1 0 -0.599428 1.461517 1.647787 30 1 0 -0.109390 3.025995 2.265596 31 6 0 -1.310297 2.467250 -0.732660 32 1 0 -1.618146 3.085560 -1.576792 33 6 0 -0.498446 3.034359 0.172881 34 6 0 -0.046708 4.460730 0.008322 35 1 0 1.045967 4.547124 0.006094 36 1 0 -0.416205 4.896512 -0.922158 37 1 0 -0.405923 5.080754 0.838133 38 6 0 -1.899478 1.089315 -0.727621 39 1 0 -1.480939 0.473360 0.073230 40 7 0 6.574458 -3.362579 -0.576147 41 1 0 6.233849 -4.004349 -1.291128 42 1 0 7.315929 -2.777535 -0.969273 43 1 0 6.954190 -3.896701 0.203378 44 1 0 5.759466 -2.736941 -0.230811 45 1 0 -1.636224 0.592172 -1.669937 46 6 0 -3.433782 1.122016 -0.584930 47 1 0 -3.687793 1.616568 0.357276 48 1 0 -3.846766 1.746995 -1.388090 49 6 0 -4.081204 -0.238676 -0.638733 50 6 0 -4.009430 -0.945940 -1.963315 51 1 0 -2.993572 -1.303755 -2.172360 52 1 0 -4.684071 -1.800854 -2.029579 53 1 0 -4.272587 -0.254367 -2.771929 54 6 0 -4.679043 -0.734654 0.456935 55 1 0 -4.706196 -0.117385 1.352509 56 6 0 -5.346931 -2.055203 0.586403 57 1 0 -5.043311 -2.565882 1.500983 58 1 0 -5.167247 -2.715899 -0.258990 59 17 0 -7.149080 -1.880497 0.720394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2912821 0.0809509 0.0706465 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.9541023376 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000108 0.000047 -0.000032 Rot= 1.000000 -0.000020 0.000008 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95880864 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11227400D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211650 -0.000024086 0.000227584 2 6 -0.000018833 0.000032324 0.000028007 3 6 0.000000696 0.000018516 0.000056678 4 6 0.000010189 0.000009271 0.000054814 5 6 0.000020769 -0.000015403 0.000069042 6 6 -0.000117698 -0.000100044 -0.000115842 7 1 -0.000005973 -0.000015205 0.000001946 8 1 -0.000015041 -0.000013918 -0.000000785 9 1 0.000003148 0.000005692 -0.000008619 10 1 -0.000003490 -0.000008882 -0.000020618 11 1 0.000004620 0.000015020 -0.000010484 12 1 -0.000009377 0.000003651 -0.000005705 13 6 0.000131095 -0.000129889 -0.000033098 14 1 0.000064082 0.000102969 0.000034264 15 1 -0.000220804 0.000045955 -0.000081329 16 1 0.000046674 -0.000029533 -0.000065949 17 6 0.000039092 -0.000092753 0.000033469 18 1 -0.000040179 0.000041807 0.000038598 19 1 0.000044118 -0.000000014 0.000028908 20 1 -0.000007171 0.000041276 -0.000072106 21 6 0.000004623 0.000067425 0.000050944 22 1 0.000029378 -0.000026208 0.000067485 23 1 -0.000010434 -0.000060163 -0.000066207 24 1 -0.000005042 0.000023978 -0.000002271 25 6 -0.000055337 0.000027422 -0.000000293 26 1 0.000011312 -0.000008331 0.000019417 27 1 0.000011710 0.000007419 -0.000000750 28 6 -0.000049031 0.000033763 -0.000035070 29 1 0.000001895 -0.000006284 0.000001529 30 1 0.000005852 -0.000005894 0.000005603 31 6 0.000022777 -0.000008126 -0.000073654 32 1 0.000001945 -0.000000941 0.000015341 33 6 -0.000036792 -0.000000060 -0.000060014 34 6 -0.000031611 0.000104331 -0.000041811 35 1 -0.000054612 0.000023412 -0.000020409 36 1 0.000022220 -0.000018346 0.000081461 37 1 0.000062716 -0.000085075 -0.000074002 38 6 0.000004360 -0.000001426 -0.000050850 39 1 0.000001411 0.000002792 -0.000007435 40 7 0.001698213 0.003099588 -0.000811863 41 1 0.000271757 -0.000360065 -0.000558185 42 1 -0.002041630 -0.001625255 0.000261532 43 1 0.000214231 -0.001164956 0.000971116 44 1 -0.000130281 0.000053772 0.000065628 45 1 0.000005148 0.000001708 0.000000376 46 6 0.000010571 0.000034573 0.000057590 47 1 -0.000000567 0.000006169 0.000011379 48 1 -0.000000220 0.000001669 0.000002522 49 6 0.000018624 0.000086706 0.000032167 50 6 0.000171884 -0.000214118 -0.000575973 51 1 -0.000797683 0.000289052 0.000101946 52 1 0.000525910 0.000497577 -0.000031538 53 1 0.000140181 -0.000617699 0.000541510 54 6 -0.000068283 0.000033739 0.000015683 55 1 0.000014137 -0.000013678 -0.000014194 56 6 -0.000035516 0.000037972 -0.000046927 57 1 0.000005486 -0.000011379 0.000014308 58 1 0.000001027 -0.000013103 -0.000020761 59 17 -0.000077895 -0.000078715 0.000015896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099588 RMS 0.000380967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17587 NET REACTION COORDINATE UP TO THIS POINT = 9.09272 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.772759 -1.312487 0.997178 2 6 0 1.731127 0.784210 0.408069 3 6 0 2.424288 0.771427 -0.741229 4 6 0 2.527529 -0.501015 -1.546084 5 6 0 3.900298 -1.210451 -1.419919 6 6 0 4.085238 -1.814657 -0.057054 7 1 0 1.244859 -0.148196 0.700271 8 1 0 1.742263 -1.202104 -1.245509 9 1 0 2.365521 -0.281887 -2.608034 10 1 0 3.935627 -2.000719 -2.181390 11 1 0 4.697675 -0.501068 -1.661957 12 1 0 3.458100 -2.686345 0.145005 13 6 0 4.699326 -1.972739 2.345744 14 1 0 4.117038 -2.896205 2.329319 15 1 0 5.695047 -2.183261 2.752944 16 1 0 4.223314 -1.292969 3.060136 17 6 0 5.598396 -0.060161 0.948561 18 1 0 5.101361 0.717530 1.538001 19 1 0 6.580802 -0.211737 1.409691 20 1 0 5.734027 0.336946 -0.057263 21 6 0 3.105682 1.967055 -1.346176 22 1 0 2.581832 2.278397 -2.256753 23 1 0 3.136589 2.825605 -0.675949 24 1 0 4.136786 1.742616 -1.643167 25 6 0 1.487933 1.925867 1.346192 26 1 0 1.790499 1.620209 2.356372 27 1 0 2.103659 2.792016 1.090976 28 6 0 0.001559 2.345354 1.413085 29 1 0 -0.603837 1.464923 1.645598 30 1 0 -0.114392 3.030138 2.262024 31 6 0 -1.309679 2.467310 -0.737637 32 1 0 -1.615798 3.084468 -1.583248 33 6 0 -0.499440 3.035499 0.168635 34 6 0 -0.048822 4.462254 0.004036 35 1 0 1.043670 4.551893 0.019099 36 1 0 -0.405001 4.892621 -0.934420 37 1 0 -0.423291 5.085327 0.825234 38 6 0 -1.899838 1.089841 -0.731177 39 1 0 -1.478291 0.472876 0.067212 40 7 0 6.576840 -3.359803 -0.580645 41 1 0 6.238388 -3.990771 -1.309777 42 1 0 7.319444 -2.780925 -0.967259 43 1 0 6.946903 -3.913718 0.194707 44 1 0 5.760863 -2.735265 -0.232906 45 1 0 -1.640928 0.593591 -1.675011 46 6 0 -3.433547 1.123022 -0.582131 47 1 0 -3.683785 1.615484 0.362090 48 1 0 -3.849412 1.749875 -1.382267 49 6 0 -4.081253 -0.237380 -0.636690 50 6 0 -4.005043 -0.946357 -1.960354 51 1 0 -2.992226 -1.312580 -2.160896 52 1 0 -4.684966 -1.795039 -2.031740 53 1 0 -4.255936 -0.255065 -2.770981 54 6 0 -4.682232 -0.733022 0.457369 55 1 0 -4.712152 -0.115931 1.352958 56 6 0 -5.349080 -2.054269 0.584559 57 1 0 -5.043968 -2.567036 1.497413 58 1 0 -5.169694 -2.712531 -0.262704 59 17 0 -7.151066 -1.881698 0.721064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2911894 0.0809145 0.0706025 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.7516448936 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000075 -0.000039 -0.000097 Rot= 1.000000 -0.000036 0.000000 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95881536 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11652129D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030450 -0.000026068 -0.000010814 2 6 -0.000041193 0.000027922 0.000048489 3 6 -0.000021176 0.000014979 0.000109453 4 6 0.000001907 0.000005001 0.000079237 5 6 0.000014136 -0.000004958 0.000036029 6 6 0.000002284 0.000050602 -0.000050094 7 1 0.000014207 -0.000010731 -0.000009090 8 1 0.000005889 -0.000009738 -0.000013636 9 1 -0.000002535 -0.000009681 -0.000026693 10 1 0.000008438 0.000006944 0.000011424 11 1 -0.000005874 -0.000013556 -0.000009030 12 1 0.000008320 -0.000022706 -0.000002161 13 6 0.000218025 -0.000085177 -0.000025976 14 1 -0.000079341 -0.000051865 -0.000020451 15 1 -0.000045546 0.000026512 0.000002239 16 1 -0.000039047 0.000068787 0.000081920 17 6 0.000092847 0.000049614 0.000055513 18 1 0.000058142 -0.000089008 -0.000078380 19 1 -0.000112360 0.000016199 -0.000065564 20 1 -0.000015126 -0.000030629 0.000093874 21 6 0.000048492 0.000048130 0.000152876 22 1 -0.000006656 0.000014667 -0.000065715 23 1 -0.000016858 -0.000043422 -0.000042374 24 1 -0.000009454 -0.000001646 -0.000016640 25 6 -0.000071164 0.000034322 0.000034427 26 1 0.000018143 -0.000015641 -0.000015203 27 1 0.000019335 -0.000002891 -0.000005164 28 6 -0.000059692 0.000061910 -0.000033394 29 1 0.000005716 -0.000024312 0.000009956 30 1 0.000024263 -0.000028866 -0.000000443 31 6 0.000017437 0.000018456 -0.000082640 32 1 -0.000001618 0.000002999 0.000026953 33 6 -0.000036352 0.000035017 -0.000051356 34 6 -0.000019565 0.000253147 -0.000032139 35 1 -0.000205479 0.000016159 -0.000059162 36 1 0.000067662 -0.000061764 0.000236404 37 1 0.000168345 -0.000204100 -0.000203075 38 6 -0.000009749 0.000030789 -0.000051720 39 1 0.000026113 -0.000025077 0.000042344 40 7 -0.001526142 -0.003189003 0.000290040 41 1 0.000250268 0.000706694 0.001237974 42 1 0.001490508 0.001283055 -0.000153904 43 1 -0.000471316 0.001167922 -0.001449191 44 1 0.000272947 0.000027817 0.000001493 45 1 0.000024350 -0.000039935 -0.000047233 46 6 0.000046112 -0.000003769 0.000028262 47 1 -0.000014368 0.000034629 0.000047511 48 1 -0.000019161 0.000017795 -0.000046852 49 6 -0.000011927 -0.000011355 -0.000011625 50 6 0.000013351 0.000103702 0.000198416 51 1 0.000215424 -0.000010660 -0.000055807 52 1 -0.000074155 -0.000157698 0.000055033 53 1 -0.000088220 0.000107468 -0.000140154 54 6 -0.000047405 0.000037115 0.000008337 55 1 0.000028611 -0.000009924 -0.000010201 56 6 -0.000055290 0.000049001 -0.000038573 57 1 0.000022779 -0.000025615 0.000060155 58 1 0.000009591 -0.000054454 -0.000038525 59 17 -0.000117322 -0.000053106 0.000014622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189003 RMS 0.000361203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17515 NET REACTION COORDINATE UP TO THIS POINT = 9.26787 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.776333 -1.315072 0.998336 2 6 0 1.728747 0.785976 0.410897 3 6 0 2.423602 0.772251 -0.737322 4 6 0 2.526907 -0.500512 -1.541762 5 6 0 3.900268 -1.209129 -1.417450 6 6 0 4.086572 -1.814678 -0.055570 7 1 0 1.241947 -0.146119 0.703129 8 1 0 1.742632 -1.202087 -1.239639 9 1 0 2.362901 -0.281959 -2.603586 10 1 0 3.935373 -1.998647 -2.179679 11 1 0 4.697033 -0.499110 -1.659515 12 1 0 3.460456 -2.687352 0.145868 13 6 0 4.705919 -1.978438 2.345901 14 1 0 4.122574 -2.901508 2.328233 15 1 0 5.703009 -2.191645 2.749693 16 1 0 4.232648 -1.300089 3.064145 17 6 0 5.602454 -0.063010 0.950605 18 1 0 5.107521 0.713586 1.542844 19 1 0 6.585700 -0.216463 1.409044 20 1 0 5.736238 0.335949 -0.054597 21 6 0 3.106451 1.967389 -1.341666 22 1 0 2.583757 2.279510 -2.252872 23 1 0 3.137619 2.825523 -0.671046 24 1 0 4.137719 1.742005 -1.637748 25 6 0 1.483894 1.928527 1.347512 26 1 0 1.784017 1.623735 2.358628 27 1 0 2.100352 2.794305 1.092868 28 6 0 -0.002527 2.348565 1.410714 29 1 0 -0.608848 1.468728 1.643093 30 1 0 -0.120087 3.034528 2.258454 31 6 0 -1.309450 2.467978 -0.742644 32 1 0 -1.614010 3.084092 -1.589573 33 6 0 -0.500922 3.037261 0.164433 34 6 0 -0.050990 4.464159 -0.000826 35 1 0 1.040898 4.555937 0.022915 36 1 0 -0.400047 4.891134 -0.943223 37 1 0 -0.433264 5.088840 0.815066 38 6 0 -1.899762 1.090597 -0.735501 39 1 0 -1.474406 0.472217 0.059801 40 7 0 6.575975 -3.362174 -0.589206 41 1 0 6.237491 -3.983818 -1.322480 42 1 0 7.325886 -2.773665 -0.961590 43 1 0 6.943490 -3.921466 0.179371 44 1 0 5.764398 -2.737086 -0.235006 45 1 0 -1.644989 0.596229 -1.681415 46 6 0 -3.432919 1.123360 -0.579861 47 1 0 -3.679305 1.613504 0.366621 48 1 0 -3.852226 1.752152 -1.376749 49 6 0 -4.080612 -0.237051 -0.635106 50 6 0 -3.999703 -0.947289 -1.957737 51 1 0 -2.984346 -1.305422 -2.157200 52 1 0 -4.671646 -1.801721 -2.027519 53 1 0 -4.255976 -0.260430 -2.769735 54 6 0 -4.684541 -0.732227 0.457565 55 1 0 -4.716904 -0.114833 1.352882 56 6 0 -5.350922 -2.053858 0.583792 57 1 0 -5.045056 -2.567455 1.496008 58 1 0 -5.171820 -2.711260 -0.264244 59 17 0 -7.152824 -1.882597 0.721480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2909845 0.0808871 0.0705620 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.4909338061 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000165 -0.000005 -0.000037 Rot= 1.000000 -0.000027 -0.000000 -0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95881878 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11844287D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114308 -0.000054156 0.000107426 2 6 -0.000065186 0.000033744 0.000086524 3 6 0.000015410 -0.000003419 0.000047347 4 6 -0.000021960 0.000002251 0.000066066 5 6 -0.000039651 0.000059927 0.000021185 6 6 0.000055897 -0.000125652 0.000093108 7 1 0.000007993 -0.000020807 -0.000010792 8 1 0.000005866 0.000006948 -0.000027906 9 1 0.000018711 -0.000002143 0.000001685 10 1 0.000005714 -0.000007755 -0.000006279 11 1 0.000004093 -0.000001781 -0.000006059 12 1 -0.000010165 0.000049631 -0.000022402 13 6 0.000254223 -0.000109070 0.000086900 14 1 -0.000007064 0.000087524 0.000030626 15 1 -0.000327600 0.000110008 -0.000116142 16 1 0.000087057 -0.000102897 -0.000151398 17 6 0.000094732 -0.000069533 0.000042812 18 1 0.000002716 0.000017656 -0.000014773 19 1 -0.000035375 0.000033361 -0.000015085 20 1 -0.000023870 0.000023355 0.000011371 21 6 0.000060772 -0.000000573 0.000023297 22 1 0.000038569 -0.000020492 0.000048587 23 1 -0.000017739 0.000014993 -0.000040010 24 1 -0.000072873 0.000022452 0.000001273 25 6 -0.000097902 0.000040995 0.000026027 26 1 0.000034454 -0.000022970 -0.000001866 27 1 0.000027756 0.000000660 -0.000007546 28 6 -0.000079234 0.000066927 -0.000044378 29 1 0.000019580 -0.000031656 0.000014542 30 1 0.000033984 -0.000027582 0.000020524 31 6 0.000005644 0.000024179 -0.000094885 32 1 -0.000011775 0.000009761 0.000037464 33 6 -0.000028909 0.000039154 -0.000080328 34 6 -0.000029380 0.000097893 -0.000066490 35 1 -0.000036902 -0.000011821 -0.000047843 36 1 -0.000014018 -0.000005641 0.000102142 37 1 0.000106068 -0.000074314 -0.000009909 38 6 -0.000016462 0.000035097 -0.000080704 39 1 0.000001278 -0.000014018 0.000056286 40 7 0.002291332 0.002844934 -0.000266430 41 1 -0.000048870 -0.000174414 -0.000818497 42 1 -0.002127122 -0.001932210 0.000437153 43 1 0.000175155 -0.000545379 0.000652549 44 1 -0.000331049 -0.000194654 -0.000102964 45 1 0.000033246 -0.000037711 -0.000018414 46 6 0.000046606 -0.000010988 0.000019128 47 1 -0.000026883 0.000031172 0.000012984 48 1 0.000002628 -0.000002364 -0.000053321 49 6 -0.000001287 -0.000050469 -0.000011943 50 6 0.000084346 0.000141866 0.000498407 51 1 0.000516981 -0.000120880 -0.000145559 52 1 -0.000353166 -0.000390282 0.000045816 53 1 -0.000184333 0.000412926 -0.000344745 54 6 -0.000036165 0.000024050 0.000001318 55 1 0.000038522 -0.000016836 -0.000020860 56 6 -0.000042103 0.000011420 -0.000016722 57 1 0.000016737 -0.000004158 0.000033503 58 1 0.000022391 -0.000035972 0.000004907 59 17 -0.000135726 -0.000020286 0.000013295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844934 RMS 0.000377320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17877 NET REACTION COORDINATE UP TO THIS POINT = 9.44663 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.779237 -1.318051 0.999196 2 6 0 1.726456 0.787265 0.413287 3 6 0 2.422904 0.772578 -0.734016 4 6 0 2.525982 -0.500447 -1.537952 5 6 0 3.899802 -1.208178 -1.415224 6 6 0 4.087888 -1.816031 -0.054271 7 1 0 1.238644 -0.144337 0.705421 8 1 0 1.742479 -1.202193 -1.234315 9 1 0 2.360351 -0.282324 -2.599538 10 1 0 3.935217 -1.996502 -2.178719 11 1 0 4.695960 -0.497142 -1.656439 12 1 0 3.460930 -2.688013 0.146910 13 6 0 4.711493 -1.984072 2.345609 14 1 0 4.127606 -2.906679 2.327585 15 1 0 5.709282 -2.198645 2.746503 16 1 0 4.240434 -1.307026 3.065966 17 6 0 5.606203 -0.066493 0.952409 18 1 0 5.114365 0.709077 1.548809 19 1 0 6.590844 -0.222385 1.407413 20 1 0 5.737422 0.335402 -0.052001 21 6 0 3.107089 1.967214 -1.337842 22 1 0 2.586396 2.278864 -2.250297 23 1 0 3.136623 2.826035 -0.667601 24 1 0 4.139042 1.741675 -1.631288 25 6 0 1.480270 1.930532 1.348698 26 1 0 1.778109 1.626358 2.360647 27 1 0 2.097287 2.796124 1.094842 28 6 0 -0.006177 2.350930 1.408692 29 1 0 -0.613301 1.471476 1.640320 30 1 0 -0.125433 3.037432 2.255756 31 6 0 -1.310267 2.469436 -0.746144 32 1 0 -1.614463 3.085273 -1.593404 33 6 0 -0.502558 3.039112 0.161371 34 6 0 -0.051924 4.465643 -0.004977 35 1 0 1.039821 4.555963 0.007879 36 1 0 -0.409069 4.894874 -0.942805 37 1 0 -0.425049 5.089316 0.815083 38 6 0 -1.899735 1.091744 -0.739402 39 1 0 -1.471103 0.472056 0.053085 40 7 0 6.577527 -3.359754 -0.594686 41 1 0 6.236538 -3.975787 -1.336342 42 1 0 7.321690 -2.777476 -0.971232 43 1 0 6.945034 -3.927773 0.170175 44 1 0 5.763466 -2.737871 -0.238484 45 1 0 -1.647207 0.600022 -1.687203 46 6 0 -3.432498 1.122919 -0.579285 47 1 0 -3.676610 1.611644 0.368476 48 1 0 -3.854518 1.752420 -1.374211 49 6 0 -4.079505 -0.237983 -0.634324 50 6 0 -3.995449 -0.948474 -1.956274 51 1 0 -2.972580 -1.278801 -2.166596 52 1 0 -4.644511 -1.821611 -2.017392 53 1 0 -4.279354 -0.269592 -2.766255 54 6 0 -4.685836 -0.732018 0.457587 55 1 0 -4.719753 -0.113393 1.352032 56 6 0 -5.352499 -2.053450 0.585195 57 1 0 -5.047333 -2.565257 1.498696 58 1 0 -5.172840 -2.712672 -0.261297 59 17 0 -7.154552 -1.882339 0.721528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2908654 0.0808591 0.0705280 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.2737193440 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000080 -0.000061 -0.000102 Rot= 1.000000 -0.000029 -0.000016 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95882629 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11692285D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213555 -0.000027502 0.000284144 2 6 -0.000056699 0.000055384 0.000063030 3 6 -0.000039720 0.000031222 0.000137199 4 6 -0.000002584 -0.000000992 0.000141121 5 6 0.000052774 -0.000003596 0.000098525 6 6 -0.000104781 0.000025974 -0.000194801 7 1 0.000028215 -0.000029757 -0.000021973 8 1 -0.000008893 -0.000010582 -0.000049124 9 1 0.000018268 -0.000000767 -0.000051342 10 1 0.000002388 -0.000004727 -0.000006268 11 1 -0.000009649 -0.000034543 -0.000026029 12 1 -0.000002379 -0.000043876 -0.000006607 13 6 0.000255710 -0.000149819 -0.000082747 14 1 -0.000037825 0.000035860 0.000010456 15 1 -0.000234487 0.000096467 -0.000080313 16 1 -0.000007165 0.000042344 0.000016503 17 6 0.000186185 -0.000034668 0.000092341 18 1 -0.000005781 -0.000072320 -0.000072005 19 1 -0.000113044 0.000041342 -0.000069740 20 1 -0.000040998 -0.000001757 0.000039040 21 6 0.000045293 0.000137458 0.000165539 22 1 0.000033248 -0.000032929 0.000009063 23 1 -0.000001042 -0.000133176 -0.000138225 24 1 -0.000061023 0.000037448 -0.000015513 25 6 -0.000122351 0.000065731 0.000040077 26 1 0.000058720 -0.000035856 -0.000005208 27 1 0.000046504 -0.000003540 -0.000017208 28 6 -0.000083152 0.000084237 -0.000056767 29 1 0.000029147 -0.000058061 0.000025961 30 1 0.000056357 -0.000041835 0.000032522 31 6 -0.000041731 0.000052555 -0.000091557 32 1 -0.000012717 0.000007527 0.000043884 33 6 -0.000030937 0.000067091 -0.000093337 34 6 -0.000082096 -0.000147674 -0.000134071 35 1 0.000286226 -0.000042550 0.000016005 36 1 -0.000112387 0.000075018 -0.000170826 37 1 -0.000046101 0.000113192 0.000288818 38 6 -0.000018677 0.000069856 -0.000099846 39 1 -0.000015061 -0.000015930 0.000091314 40 7 -0.002526305 -0.003214462 -0.000934551 41 1 0.000489551 0.000878872 0.001820643 42 1 0.001977102 0.001669161 -0.000280258 43 1 -0.000246600 0.000642651 -0.000773369 44 1 0.000292427 0.000063819 0.000087552 45 1 0.000039032 -0.000058160 -0.000006232 46 6 0.000044700 -0.000049698 -0.000035298 47 1 -0.000049190 0.000049171 0.000016588 48 1 0.000004766 -0.000002448 -0.000061614 49 6 0.000030802 -0.000109878 0.000013832 50 6 0.000057701 -0.000086576 0.000364315 51 1 0.000258833 -0.000094047 -0.000148244 52 1 -0.000168906 -0.000071045 0.000036498 53 1 -0.000151078 0.000291604 -0.000255540 54 6 -0.000006971 0.000006033 0.000011100 55 1 0.000031652 -0.000023148 -0.000030490 56 6 -0.000027247 -0.000003341 0.000063627 57 1 0.000008799 -0.000002197 0.000015048 58 1 0.000017679 -0.000005636 0.000000868 59 17 -0.000098054 0.000007075 -0.000016509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214462 RMS 0.000420768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18066 NET REACTION COORDINATE UP TO THIS POINT = 9.62729 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.780626 -1.318986 0.999891 2 6 0 1.726077 0.787721 0.414134 3 6 0 2.422972 0.772821 -0.732827 4 6 0 2.526316 -0.500109 -1.536915 5 6 0 3.900110 -1.208045 -1.414448 6 6 0 4.087963 -1.815823 -0.053789 7 1 0 1.238459 -0.143993 0.706182 8 1 0 1.742610 -1.201951 -1.234165 9 1 0 2.361119 -0.281695 -2.598550 10 1 0 3.935194 -1.996291 -2.178064 11 1 0 4.696286 -0.497257 -1.655977 12 1 0 3.461172 -2.688131 0.147191 13 6 0 4.711591 -1.984464 2.345836 14 1 0 4.128429 -2.907363 2.328137 15 1 0 5.708781 -2.197714 2.747664 16 1 0 4.239511 -1.307304 3.065252 17 6 0 5.607545 -0.067430 0.953107 18 1 0 5.116170 0.706923 1.551530 19 1 0 6.593191 -0.223367 1.405651 20 1 0 5.736101 0.335889 -0.051091 21 6 0 3.107153 1.967338 -1.336818 22 1 0 2.587646 2.277072 -2.250621 23 1 0 3.135232 2.826788 -0.667755 24 1 0 4.139639 1.742401 -1.628488 25 6 0 1.479701 1.931307 1.349085 26 1 0 1.777584 1.627100 2.361049 27 1 0 2.097101 2.796619 1.095125 28 6 0 -0.006755 2.351384 1.408249 29 1 0 -0.613173 1.471244 1.639289 30 1 0 -0.126450 3.037016 2.255904 31 6 0 -1.311429 2.470586 -0.746125 32 1 0 -1.617405 3.086920 -1.592326 33 6 0 -0.503279 3.040101 0.161142 34 6 0 -0.050924 4.465930 -0.005719 35 1 0 1.042110 4.550502 -0.020230 36 1 0 -0.429935 4.903435 -0.931680 37 1 0 -0.399832 5.085430 0.828963 38 6 0 -1.899566 1.092366 -0.738879 39 1 0 -1.472358 0.474568 0.055916 40 7 0 6.576020 -3.361032 -0.598128 41 1 0 6.235065 -3.986625 -1.323679 42 1 0 7.324363 -2.772693 -0.976129 43 1 0 6.948040 -3.917200 0.171492 44 1 0 5.764542 -2.737244 -0.241311 45 1 0 -1.643979 0.599219 -1.685059 46 6 0 -3.432569 1.122152 -0.581906 47 1 0 -3.679664 1.613626 0.363642 48 1 0 -3.853469 1.748619 -1.379900 49 6 0 -4.078190 -0.239690 -0.634745 50 6 0 -3.996795 -0.948658 -1.957217 51 1 0 -2.966953 -1.242438 -2.191192 52 1 0 -4.617140 -1.844384 -2.005070 53 1 0 -4.323078 -0.278521 -2.760489 54 6 0 -4.685037 -0.732441 0.457507 55 1 0 -4.718602 -0.112472 1.351057 56 6 0 -5.352370 -2.053384 0.587581 57 1 0 -5.048889 -2.562091 1.503325 58 1 0 -5.171445 -2.715454 -0.256273 59 17 0 -7.154771 -1.882307 0.720993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907887 0.0808534 0.0705208 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.1807263437 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000010 0.000053 0.000054 Rot= 1.000000 0.000015 -0.000006 -0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95881817 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11259037D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194111 -0.000040344 -0.000392974 2 6 -0.000013242 0.000038360 0.000044147 3 6 -0.000003199 0.000009799 0.000058933 4 6 0.000013170 0.000009649 0.000035887 5 6 -0.000047193 0.000036536 0.000010420 6 6 0.000205236 -0.000016780 0.000259605 7 1 -0.000000817 -0.000015743 0.000005518 8 1 -0.000012732 -0.000023733 0.000002598 9 1 0.000007841 0.000014331 -0.000031632 10 1 0.000000819 -0.000004879 0.000012546 11 1 0.000023790 0.000013624 -0.000016695 12 1 0.000013449 0.000053432 -0.000006062 13 6 0.000214672 -0.000153557 0.000058657 14 1 -0.000084647 -0.000037939 -0.000034486 15 1 0.000022578 -0.000007704 0.000074177 16 1 -0.000056552 0.000087630 0.000077050 17 6 0.000050007 0.000012518 0.000048381 18 1 0.000067538 -0.000047688 -0.000073091 19 1 -0.000061613 0.000031853 -0.000015025 20 1 -0.000012746 -0.000004413 0.000056922 21 6 0.000014705 0.000012712 0.000033096 22 1 0.000034880 0.000011189 0.000033175 23 1 -0.000028046 0.000004424 -0.000035457 24 1 0.000006378 0.000001245 -0.000029666 25 6 -0.000017765 0.000018507 -0.000001514 26 1 0.000005764 -0.000000023 -0.000003504 27 1 0.000014380 0.000009327 -0.000003901 28 6 -0.000011984 -0.000007242 -0.000021441 29 1 -0.000001584 -0.000003241 0.000004764 30 1 0.000009051 0.000002043 0.000003177 31 6 -0.000103022 0.000068306 0.000072947 32 1 0.000008575 -0.000011960 -0.000005907 33 6 -0.000054777 0.000040615 0.000027673 34 6 0.000146622 0.000160969 -0.000057057 35 1 -0.000206941 0.000005554 0.000025640 36 1 0.000092516 -0.000028311 0.000134968 37 1 0.000058495 -0.000115457 -0.000157743 38 6 0.000015395 0.000063051 0.000067876 39 1 0.000013556 -0.000001131 0.000023201 40 7 0.003507062 0.003654539 0.001627123 41 1 -0.000597874 -0.001185250 -0.002471065 42 1 -0.002756799 -0.002336124 0.000572342 43 1 0.000053902 -0.000108737 0.000296171 44 1 -0.000223652 -0.000039692 -0.000102151 45 1 0.000024425 -0.000030589 -0.000013982 46 6 -0.000039264 -0.000069301 -0.000207715 47 1 -0.000012815 0.000021478 0.000035606 48 1 -0.000007283 0.000009965 -0.000014392 49 6 0.000047531 -0.000098215 -0.000017058 50 6 -0.000209954 -0.000198266 -0.000419984 51 1 -0.000426890 0.000057567 0.000066508 52 1 0.000296214 0.000465833 -0.000003304 53 1 0.000167173 -0.000311816 0.000247109 54 6 0.000051413 -0.000021084 0.000031478 55 1 0.000007933 -0.000025679 -0.000029343 56 6 -0.000007781 0.000032679 0.000217437 57 1 0.000027173 -0.000033944 0.000020090 58 1 0.000009238 -0.000019508 -0.000050900 59 17 -0.000038199 0.000050613 -0.000069169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003654539 RMS 0.000539182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18161 NET REACTION COORDINATE UP TO THIS POINT = 9.80890 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.780571 -1.319141 0.999583 2 6 0 1.726330 0.787831 0.414172 3 6 0 2.423195 0.773026 -0.732761 4 6 0 2.526678 -0.499679 -1.537193 5 6 0 3.900157 -1.208224 -1.414506 6 6 0 4.088647 -1.816163 -0.053852 7 1 0 1.238934 -0.143985 0.706252 8 1 0 1.742513 -1.201492 -1.235576 9 1 0 2.362597 -0.280542 -2.598897 10 1 0 3.934528 -1.996852 -2.177706 11 1 0 4.696708 -0.498036 -1.656784 12 1 0 3.462179 -2.688550 0.147296 13 6 0 4.712849 -1.985904 2.346104 14 1 0 4.126575 -2.907438 2.327245 15 1 0 5.710049 -2.201693 2.747920 16 1 0 4.242448 -1.307719 3.066970 17 6 0 5.607071 -0.067365 0.952537 18 1 0 5.115235 0.707470 1.549103 19 1 0 6.592045 -0.222027 1.405988 20 1 0 5.736371 0.334958 -0.051596 21 6 0 3.107535 1.967486 -1.336778 22 1 0 2.589102 2.276512 -2.251316 23 1 0 3.134472 2.827549 -0.668514 24 1 0 4.140426 1.742869 -1.627357 25 6 0 1.480257 1.931466 1.349035 26 1 0 1.778617 1.627185 2.360820 27 1 0 2.097741 2.796672 1.094867 28 6 0 -0.006142 2.351435 1.408760 29 1 0 -0.612124 1.471064 1.639952 30 1 0 -0.125361 3.036601 2.256865 31 6 0 -1.313343 2.471523 -0.743786 32 1 0 -1.620492 3.087475 -1.589864 33 6 0 -0.503718 3.040784 0.162339 34 6 0 -0.048346 4.465515 -0.005533 35 1 0 1.044967 4.543994 -0.044534 36 1 0 -0.445864 4.911323 -0.920023 37 1 0 -0.374590 5.081126 0.841583 38 6 0 -1.899891 1.092581 -0.735266 39 1 0 -1.476687 0.478728 0.064806 40 7 0 6.577563 -3.359842 -0.595385 41 1 0 6.233919 -3.995798 -1.319593 42 1 0 7.308444 -2.776618 -0.995685 43 1 0 6.964421 -3.902732 0.175060 44 1 0 5.763692 -2.737922 -0.240120 45 1 0 -1.637616 0.595443 -1.677695 46 6 0 -3.433816 1.121169 -0.586991 47 1 0 -3.686433 1.617329 0.354791 48 1 0 -3.850979 1.743280 -1.390403 49 6 0 -4.078540 -0.241403 -0.636619 50 6 0 -4.003363 -0.948912 -1.959995 51 1 0 -2.971260 -1.218312 -2.213129 52 1 0 -4.603564 -1.858496 -1.997146 53 1 0 -4.359905 -0.286131 -2.757125 54 6 0 -4.683056 -0.733306 0.457443 55 1 0 -4.713980 -0.112440 1.350343 56 6 0 -5.351641 -2.053444 0.590667 57 1 0 -5.049917 -2.559604 1.508421 58 1 0 -5.169727 -2.718183 -0.250957 59 17 0 -7.154558 -1.881496 0.720253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907646 0.0808359 0.0705100 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1895.0532460509 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000044 -0.000025 -0.000063 Rot= 1.000000 0.000001 -0.000019 0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95881860 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11507120D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321122 -0.000039495 0.000486603 2 6 0.000006885 0.000028962 0.000021347 3 6 0.000055827 0.000010934 -0.000019912 4 6 0.000039792 0.000002282 0.000014513 5 6 0.000003884 -0.000003184 0.000036542 6 6 -0.000166679 -0.000137061 -0.000085209 7 1 -0.000020295 -0.000003809 0.000007671 8 1 -0.000011043 -0.000014450 0.000019979 9 1 -0.000016279 -0.000007435 -0.000004465 10 1 -0.000000161 -0.000011314 -0.000025014 11 1 -0.000000176 0.000014129 0.000010339 12 1 -0.000029208 -0.000011126 -0.000040207 13 6 -0.000179929 0.000137927 0.000024232 14 1 0.000190569 0.000212350 0.000092529 15 1 -0.000251157 0.000049649 -0.000206679 16 1 0.000156771 -0.000267128 -0.000300089 17 6 -0.000019942 -0.000136176 0.000014294 18 1 -0.000116509 0.000125373 0.000121353 19 1 0.000161356 -0.000056666 0.000084313 20 1 0.000018833 0.000055874 -0.000177479 21 6 0.000041167 0.000010094 0.000040774 22 1 -0.000019655 0.000004165 -0.000022535 23 1 -0.000006943 0.000001103 0.000009310 24 1 0.000000459 -0.000004159 -0.000000297 25 6 0.000024302 0.000026097 -0.000002683 26 1 -0.000010475 0.000007173 0.000016919 27 1 -0.000005002 0.000013237 0.000001488 28 6 0.000027275 0.000007597 0.000034272 29 1 -0.000013319 0.000012095 -0.000001699 30 1 -0.000007835 0.000008575 -0.000014153 31 6 -0.000082486 0.000009381 0.000075831 32 1 0.000007369 -0.000013216 0.000015093 33 6 -0.000019887 0.000005184 0.000074146 34 6 0.000217325 0.000316446 0.000038619 35 1 -0.000436431 0.000044825 0.000052102 36 1 0.000194077 -0.000137264 0.000270427 37 1 0.000091907 -0.000202533 -0.000440043 38 6 -0.000002275 -0.000023871 0.000129863 39 1 -0.000018517 0.000010396 -0.000057812 40 7 -0.002754915 -0.002043644 -0.002680295 41 1 0.000545466 0.001111598 0.002385491 42 1 0.001999081 0.001713195 -0.000478694 43 1 0.000270098 -0.000723753 0.000595137 44 1 -0.000048733 -0.000061188 0.000106780 45 1 -0.000028947 0.000053434 0.000024130 46 6 -0.000072694 -0.000017254 -0.000163785 47 1 0.000012029 -0.000037181 -0.000017307 48 1 -0.000000497 0.000004043 0.000039777 49 6 -0.000016050 -0.000012881 -0.000085743 50 6 -0.000216638 -0.000072110 -0.000609969 51 1 -0.000543313 0.000082357 0.000171297 52 1 0.000257258 0.000353096 -0.000068871 53 1 0.000278464 -0.000451595 0.000408827 54 6 0.000079311 -0.000041318 -0.000011185 55 1 -0.000005827 0.000027257 0.000033129 56 6 0.000043333 0.000003114 0.000128597 57 1 -0.000000826 -0.000003819 0.000006216 58 1 -0.000013981 -0.000005844 -0.000009291 59 17 0.000092661 0.000077532 -0.000068523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002754915 RMS 0.000460557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17647 NET REACTION COORDINATE UP TO THIS POINT = 9.98537 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.782360 -1.320218 1.000588 2 6 0 1.726885 0.788907 0.415063 3 6 0 2.424381 0.773466 -0.731588 4 6 0 2.527524 -0.499510 -1.535807 5 6 0 3.900824 -1.208392 -1.413472 6 6 0 4.088847 -1.816670 -0.052877 7 1 0 1.238746 -0.142577 0.707198 8 1 0 1.743248 -1.201128 -1.233723 9 1 0 2.362975 -0.280590 -2.597545 10 1 0 3.935030 -1.996701 -2.177156 11 1 0 4.697500 -0.498155 -1.655378 12 1 0 3.460990 -2.688109 0.148017 13 6 0 4.711470 -1.984608 2.346607 14 1 0 4.128468 -2.907177 2.329337 15 1 0 5.707169 -2.196847 2.750847 16 1 0 4.237767 -1.306768 3.063325 17 6 0 5.609153 -0.068539 0.953618 18 1 0 5.116448 0.706343 1.550273 19 1 0 6.594222 -0.223351 1.407713 20 1 0 5.738739 0.333998 -0.050834 21 6 0 3.108907 1.967752 -1.335760 22 1 0 2.590659 2.276285 -2.250639 23 1 0 3.135411 2.828068 -0.667762 24 1 0 4.141955 1.743184 -1.625948 25 6 0 1.481034 1.932802 1.349729 26 1 0 1.779783 1.628809 2.361531 27 1 0 2.098296 2.798058 1.095224 28 6 0 -0.005330 2.352663 1.410186 29 1 0 -0.611145 1.472471 1.642515 30 1 0 -0.123893 3.038452 2.257925 31 6 0 -1.315809 2.471745 -0.740417 32 1 0 -1.623914 3.087120 -1.586540 33 6 0 -0.504143 3.041241 0.163817 34 6 0 -0.045754 4.464790 -0.007251 35 1 0 1.046871 4.538943 -0.060667 36 1 0 -0.452904 4.913623 -0.915620 37 1 0 -0.358047 5.080464 0.844538 38 6 0 -1.901741 1.092497 -0.730808 39 1 0 -1.484183 0.482106 0.074782 40 7 0 6.576885 -3.359994 -0.600680 41 1 0 6.226854 -4.011392 -1.298121 42 1 0 7.301879 -2.773766 -1.017268 43 1 0 6.978837 -3.890864 0.173537 44 1 0 5.763972 -2.738846 -0.240499 45 1 0 -1.632107 0.591764 -1.669322 46 6 0 -3.436793 1.120438 -0.593741 47 1 0 -3.696426 1.621491 0.343584 48 1 0 -3.848893 1.737905 -1.403384 49 6 0 -4.080659 -0.242844 -0.639959 50 6 0 -4.012048 -0.950965 -1.963414 51 1 0 -2.980756 -1.208385 -2.227948 52 1 0 -4.601571 -1.866980 -1.993546 53 1 0 -4.385068 -0.293995 -2.756686 54 6 0 -4.680535 -0.733889 0.457132 55 1 0 -4.708013 -0.111559 1.349208 56 6 0 -5.349548 -2.053468 0.594855 57 1 0 -5.050310 -2.555195 1.516011 58 1 0 -5.165877 -2.722442 -0.243200 59 17 0 -7.153034 -1.880700 0.718964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2906967 0.0808182 0.0704996 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.8686830932 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000084 -0.000005 0.000063 Rot= 1.000000 0.000043 -0.000007 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95882396 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 0.11171469D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373258 -0.000016382 -0.000588724 2 6 0.000033085 0.000000907 -0.000024375 3 6 -0.000024616 -0.000006310 0.000046286 4 6 -0.000029140 0.000012424 0.000009634 5 6 0.000031197 -0.000013092 0.000005500 6 6 0.000263523 0.000159153 0.000173425 7 1 0.000012395 0.000021312 -0.000011685 8 1 0.000021558 0.000019901 0.000003535 9 1 -0.000003228 -0.000008450 0.000029461 10 1 0.000008236 0.000025510 0.000033649 11 1 -0.000012051 -0.000012183 0.000010201 12 1 0.000018057 -0.000002893 0.000049046 13 6 0.000144386 -0.000131196 -0.000126604 14 1 -0.000186994 -0.000254332 -0.000093892 15 1 0.000402588 -0.000088898 0.000191798 16 1 -0.000228237 0.000344197 0.000413114 17 6 0.000051284 0.000013082 -0.000008543 18 1 0.000059991 -0.000064576 -0.000046984 19 1 -0.000059918 0.000009040 -0.000026058 20 1 0.000005302 -0.000045678 0.000085165 21 6 0.000047027 -0.000000858 0.000011976 22 1 0.000004608 0.000003600 0.000004283 23 1 0.000004670 -0.000015199 -0.000005728 24 1 -0.000020321 0.000004122 0.000010072 25 6 0.000031507 0.000019289 0.000016807 26 1 -0.000005331 0.000003871 -0.000008311 27 1 0.000001384 0.000011451 -0.000002308 28 6 0.000022967 0.000034035 0.000039642 29 1 0.000002997 0.000014631 -0.000005722 30 1 -0.000004928 -0.000006778 -0.000028423 31 6 -0.000052202 0.000008053 0.000096793 32 1 0.000015683 -0.000007886 -0.000011233 33 6 -0.000008036 0.000013405 0.000067914 34 6 0.000098797 0.000088650 0.000016108 35 1 -0.000165819 0.000040951 0.000068567 36 1 0.000103017 -0.000087804 0.000070244 37 1 -0.000034533 -0.000106422 -0.000247475 38 6 -0.000080100 -0.000037029 0.000129605 39 1 0.000000639 -0.000002271 -0.000058371 40 7 0.001879191 0.001625960 0.003044210 41 1 -0.000936805 -0.001516780 -0.002662060 42 1 -0.000770481 -0.000828066 0.000055578 43 1 -0.000263691 0.000823272 -0.000466248 44 1 0.000078791 -0.000085995 -0.000065839 45 1 -0.000050584 0.000031844 0.000014995 46 6 -0.000108979 0.000017036 -0.000183584 47 1 0.000048979 -0.000050743 -0.000030481 48 1 0.000022297 -0.000012118 0.000089101 49 6 -0.000088059 -0.000026293 -0.000106844 50 6 -0.000303394 0.000062568 -0.000129452 51 1 0.000063697 -0.000019273 0.000070256 52 1 0.000000619 -0.000020307 0.000002637 53 1 0.000106392 -0.000053639 0.000062514 54 6 0.000060554 -0.000014064 -0.000014710 55 1 -0.000027359 -0.000004486 0.000008780 56 6 0.000084929 -0.000037423 0.000141473 57 1 -0.000022303 0.000034192 -0.000102784 58 1 -0.000009764 0.000064551 0.000047559 59 17 0.000139785 0.000070417 -0.000063490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044210 RMS 0.000410620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17488 NET REACTION COORDINATE UP TO THIS POINT = 10.16025 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.781272 -1.319256 1.000265 2 6 0 1.727887 0.789378 0.415343 3 6 0 2.425163 0.773990 -0.731339 4 6 0 2.527973 -0.498874 -1.535668 5 6 0 3.901505 -1.207653 -1.413710 6 6 0 4.089186 -1.815935 -0.053239 7 1 0 1.239520 -0.141957 0.707272 8 1 0 1.744099 -1.200589 -1.232978 9 1 0 2.362851 -0.280104 -2.597291 10 1 0 3.935998 -1.995776 -2.177470 11 1 0 4.698106 -0.497222 -1.655221 12 1 0 3.461481 -2.687461 0.147942 13 6 0 4.710684 -1.983858 2.347356 14 1 0 4.125983 -2.906301 2.329057 15 1 0 5.707080 -2.196939 2.752023 16 1 0 4.237137 -1.305158 3.066023 17 6 0 5.610147 -0.068963 0.953640 18 1 0 5.118581 0.707167 1.549102 19 1 0 6.594147 -0.225524 1.409129 20 1 0 5.742135 0.332521 -0.050689 21 6 0 3.110527 1.968095 -1.334984 22 1 0 2.592613 2.277707 -2.249546 23 1 0 3.137941 2.827704 -0.666483 24 1 0 4.143392 1.743063 -1.625342 25 6 0 1.482943 1.933064 1.350458 26 1 0 1.782748 1.628883 2.361874 27 1 0 2.100173 2.798260 1.095568 28 6 0 -0.003271 2.353316 1.412611 29 1 0 -0.608881 1.473601 1.647395 30 1 0 -0.120052 3.040490 2.259518 31 6 0 -1.317087 2.470238 -0.736546 32 1 0 -1.624912 3.084714 -1.583426 33 6 0 -0.503570 3.040138 0.165843 34 6 0 -0.043965 4.462937 -0.008758 35 1 0 1.048146 4.536963 -0.052792 36 1 0 -0.442740 4.906227 -0.922928 37 1 0 -0.363857 5.083716 0.835669 38 6 0 -1.904176 1.091475 -0.725318 39 1 0 -1.493592 0.484412 0.086458 40 7 0 6.576137 -3.360728 -0.600836 41 1 0 6.219539 -4.026902 -1.289899 42 1 0 7.285370 -2.777597 -1.043663 43 1 0 6.998317 -3.868412 0.174621 44 1 0 5.764275 -2.739896 -0.241157 45 1 0 -1.627554 0.586041 -1.659438 46 6 0 -3.440270 1.120556 -0.600384 47 1 0 -3.707062 1.626794 0.332175 48 1 0 -3.846048 1.733505 -1.416637 49 6 0 -4.083653 -0.243161 -0.643428 50 6 0 -4.020334 -0.952396 -1.966442 51 1 0 -2.987879 -1.196285 -2.241678 52 1 0 -4.598156 -1.876913 -1.988523 53 1 0 -4.411123 -0.301524 -2.757001 54 6 0 -4.678614 -0.733572 0.456653 55 1 0 -4.703011 -0.109885 1.347894 56 6 0 -5.347114 -2.052930 0.598862 57 1 0 -5.049978 -2.549842 1.523245 58 1 0 -5.161006 -2.726041 -0.235334 59 17 0 -7.151177 -1.880115 0.717591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907260 0.0808065 0.0705002 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.7721128825 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000055 -0.000016 -0.000016 Rot= 1.000000 0.000030 -0.000014 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95883448 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10769423D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256894 0.000004242 0.000429121 2 6 -0.000006587 0.000030868 0.000042794 3 6 0.000076944 0.000002738 -0.000030782 4 6 0.000034335 -0.000008629 0.000007387 5 6 -0.000018947 0.000032061 -0.000003024 6 6 -0.000089372 -0.000118575 -0.000013397 7 1 -0.000021660 -0.000015148 0.000003315 8 1 -0.000013371 -0.000000993 -0.000006070 9 1 -0.000004340 0.000002326 -0.000004653 10 1 -0.000014148 0.000000584 -0.000015189 11 1 -0.000011558 0.000004150 -0.000000171 12 1 -0.000023031 0.000019761 -0.000026724 13 6 -0.000248970 0.000172038 0.000245782 14 1 0.000169772 0.000163575 0.000046294 15 1 -0.000165565 -0.000026619 -0.000130066 16 1 0.000218729 -0.000316057 -0.000410778 17 6 0.000021509 -0.000071439 -0.000006242 18 1 -0.000042970 0.000057153 0.000036474 19 1 0.000023391 -0.000007727 -0.000002744 20 1 0.000004084 0.000027430 -0.000059408 21 6 0.000071313 -0.000112211 -0.000004522 22 1 -0.000043328 0.000017077 -0.000054313 23 1 -0.000010706 0.000115032 0.000079589 24 1 -0.000005918 -0.000026439 0.000002243 25 6 0.000036803 0.000041607 0.000009099 26 1 -0.000016264 -0.000001222 0.000009475 27 1 -0.000014585 -0.000002904 -0.000004737 28 6 0.000021488 0.000060567 0.000046889 29 1 -0.000000043 0.000034056 -0.000030608 30 1 -0.000021405 -0.000009374 -0.000039360 31 6 -0.000009450 -0.000045229 0.000082994 32 1 0.000020956 -0.000008940 -0.000024361 33 6 -0.000037284 0.000019771 0.000042726 34 6 -0.000208741 -0.000239327 -0.000055061 35 1 0.000412302 0.000066802 0.000038965 36 1 -0.000055641 0.000051537 -0.000217694 37 1 -0.000155696 0.000033433 0.000151458 38 6 -0.000050049 -0.000108941 0.000175503 39 1 0.000003303 0.000036083 -0.000107614 40 7 -0.001170208 -0.000485791 -0.002840314 41 1 0.000696531 0.000934468 0.001862923 42 1 0.000474304 0.000500927 -0.000151966 43 1 0.000232071 -0.001005219 0.000852164 44 1 -0.000238612 0.000064492 0.000194867 45 1 -0.000058149 0.000057778 0.000061907 46 6 -0.000128250 0.000048256 -0.000226234 47 1 0.000079273 -0.000063943 -0.000044056 48 1 0.000026435 -0.000019795 0.000128282 49 6 -0.000107668 -0.000031636 -0.000081298 50 6 -0.000253739 -0.000205689 -0.000398256 51 1 -0.000350984 0.000067420 0.000115339 52 1 0.000279287 0.000393440 -0.000030299 53 1 0.000255855 -0.000267103 0.000337891 54 6 0.000042763 0.000016107 -0.000015297 55 1 -0.000050463 -0.000005721 0.000003005 56 6 0.000079064 0.000002640 0.000167937 57 1 -0.000030397 0.000016846 -0.000095007 58 1 -0.000036164 0.000082561 0.000023713 59 17 0.000176860 0.000026844 -0.000067890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840314 RMS 0.000331002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17672 NET REACTION COORDINATE UP TO THIS POINT = 10.33697 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.783067 -1.320272 1.001749 2 6 0 1.727793 0.789784 0.415885 3 6 0 2.425814 0.774354 -0.730449 4 6 0 2.528423 -0.498351 -1.535053 5 6 0 3.901537 -1.207532 -1.412656 6 6 0 4.089055 -1.815968 -0.052064 7 1 0 1.238746 -0.141428 0.707213 8 1 0 1.743969 -1.199682 -1.233158 9 1 0 2.363976 -0.279090 -2.596652 10 1 0 3.935919 -1.995606 -2.176487 11 1 0 4.698249 -0.497230 -1.654130 12 1 0 3.460121 -2.686523 0.149066 13 6 0 4.710943 -1.984655 2.348275 14 1 0 4.126602 -2.906826 2.329559 15 1 0 5.705942 -2.198130 2.754192 16 1 0 4.237049 -1.305743 3.064360 17 6 0 5.611545 -0.069867 0.954072 18 1 0 5.119427 0.707257 1.547862 19 1 0 6.595164 -0.225633 1.410236 20 1 0 5.744304 0.330176 -0.050721 21 6 0 3.111892 1.968181 -1.333850 22 1 0 2.594294 2.278074 -2.248628 23 1 0 3.139332 2.828207 -0.665423 24 1 0 4.144618 1.742472 -1.623998 25 6 0 1.483181 1.933379 1.351227 26 1 0 1.782825 1.628861 2.362586 27 1 0 2.101034 2.798062 1.096347 28 6 0 -0.002788 2.354825 1.413749 29 1 0 -0.608833 1.476069 1.650915 30 1 0 -0.118304 3.044044 2.259204 31 6 0 -1.316295 2.467566 -0.736198 32 1 0 -1.621704 3.080012 -1.585516 33 6 0 -0.502894 3.038905 0.165414 34 6 0 -0.045139 4.462008 -0.010414 35 1 0 1.047940 4.542441 -0.015325 36 1 0 -0.414269 4.892303 -0.943880 37 1 0 -0.399749 5.090486 0.815352 38 6 0 -1.905600 1.089721 -0.722137 39 1 0 -1.499088 0.484917 0.093331 40 7 0 6.575557 -3.358875 -0.605932 41 1 0 6.215398 -4.043337 -1.266580 42 1 0 7.271102 -2.776518 -1.072176 43 1 0 7.016064 -3.851886 0.172304 44 1 0 5.762101 -2.740522 -0.241252 45 1 0 -1.626312 0.580395 -1.653308 46 6 0 -3.442112 1.120953 -0.603387 47 1 0 -3.711443 1.629443 0.327073 48 1 0 -3.844243 1.732496 -1.422227 49 6 0 -4.085794 -0.242669 -0.644937 50 6 0 -4.023799 -0.952607 -1.967527 51 1 0 -2.992033 -1.194357 -2.244549 52 1 0 -4.599561 -1.877485 -1.988650 53 1 0 -4.416509 -0.302769 -2.756724 54 6 0 -4.678632 -0.732405 0.456527 55 1 0 -4.702907 -0.107694 1.347081 56 6 0 -5.346097 -2.051921 0.600457 57 1 0 -5.049460 -2.547479 1.525498 58 1 0 -5.158983 -2.725651 -0.232806 59 17 0 -7.150180 -1.879794 0.716995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907791 0.0807947 0.0704986 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.7547508871 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000073 0.000004 0.000016 Rot= 1.000000 0.000028 0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95884316 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10507156D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419324 -0.000188439 -0.000597503 2 6 0.000008745 0.000006037 -0.000019034 3 6 -0.000015710 0.000024666 0.000045146 4 6 0.000007667 0.000037570 0.000029203 5 6 0.000036911 0.000007081 0.000056616 6 6 0.000370171 0.000145041 0.000434727 7 1 -0.000005747 0.000007575 -0.000000503 8 1 -0.000023447 -0.000031297 0.000018096 9 1 -0.000002252 -0.000001152 -0.000025810 10 1 0.000001783 -0.000017508 0.000009510 11 1 0.000007286 0.000000696 0.000005125 12 1 -0.000008623 -0.000028101 0.000032656 13 6 -0.000048819 -0.000099074 -0.000260073 14 1 -0.000034248 -0.000020249 0.000019119 15 1 0.000273547 -0.000047409 0.000034769 16 1 -0.000172614 0.000167847 0.000286411 17 6 0.000085224 -0.000107970 0.000019451 18 1 -0.000052764 0.000007212 0.000046058 19 1 0.000118454 0.000001288 0.000062209 20 1 -0.000015072 0.000019068 -0.000070142 21 6 -0.000003358 0.000058188 0.000068495 22 1 -0.000015008 -0.000017239 -0.000001174 23 1 0.000005531 -0.000047977 -0.000025284 24 1 0.000026865 0.000000004 0.000007073 25 6 -0.000008995 -0.000004259 0.000011569 26 1 -0.000011730 0.000011875 0.000017575 27 1 0.000001071 0.000027167 -0.000004620 28 6 -0.000001668 0.000066744 0.000035832 29 1 -0.000010911 0.000027639 -0.000023801 30 1 -0.000018024 -0.000009802 -0.000040132 31 6 0.000066911 -0.000087706 -0.000002500 32 1 0.000008309 -0.000020200 0.000025901 33 6 -0.000063828 -0.000046686 -0.000006848 34 6 -0.000175941 0.000197389 -0.000053260 35 1 -0.000042343 0.000088615 -0.000031283 36 1 0.000091026 -0.000059813 0.000225659 37 1 0.000112232 -0.000208700 -0.000195333 38 6 0.000023840 -0.000092174 0.000115554 39 1 0.000004230 0.000039027 -0.000082057 40 7 0.000877121 0.000725569 0.002565473 41 1 -0.000951725 -0.001419019 -0.001997090 42 1 0.000050698 -0.000058065 -0.000042241 43 1 -0.000262383 0.000850497 -0.000510141 44 1 0.000264103 -0.000028033 -0.000119801 45 1 -0.000021093 0.000047758 0.000028046 46 6 -0.000041330 0.000009123 -0.000098544 47 1 0.000025959 -0.000019351 0.000020269 48 1 -0.000009649 0.000004172 0.000032093 49 6 -0.000050408 0.000025982 -0.000009693 50 6 -0.000128166 0.000019794 0.000025403 51 1 0.000075457 -0.000041928 0.000030828 52 1 -0.000023831 -0.000049487 0.000004027 53 1 0.000006880 0.000055100 -0.000098241 54 6 0.000011375 0.000054582 0.000005816 55 1 -0.000014346 -0.000013227 -0.000009630 56 6 0.000020138 0.000064816 0.000065087 57 1 0.000004705 -0.000022192 0.000012779 58 1 -0.000006221 -0.000016075 -0.000042668 59 17 0.000073340 0.000005013 -0.000029167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565473 RMS 0.000315394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18086 NET REACTION COORDINATE UP TO THIS POINT = 10.51783 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.782142 -1.318769 1.000855 2 6 0 1.729013 0.790091 0.417104 3 6 0 2.427347 0.774809 -0.729111 4 6 0 2.529705 -0.497522 -1.534468 5 6 0 3.902796 -1.207411 -1.413224 6 6 0 4.090343 -1.815798 -0.052581 7 1 0 1.239769 -0.141095 0.708151 8 1 0 1.745240 -1.199003 -1.232665 9 1 0 2.364877 -0.277666 -2.595948 10 1 0 3.936317 -1.995449 -2.177183 11 1 0 4.699709 -0.497429 -1.654949 12 1 0 3.461012 -2.686058 0.148990 13 6 0 4.707881 -1.980639 2.348415 14 1 0 4.125096 -2.903750 2.331079 15 1 0 5.702943 -2.191189 2.756347 16 1 0 4.231123 -1.301336 3.063457 17 6 0 5.612846 -0.069672 0.953286 18 1 0 5.120586 0.708406 1.546342 19 1 0 6.596107 -0.226402 1.410886 20 1 0 5.746900 0.329797 -0.051868 21 6 0 3.113299 1.968913 -1.332061 22 1 0 2.594504 2.279747 -2.245804 23 1 0 3.142166 2.828027 -0.662774 24 1 0 4.145646 1.743033 -1.623675 25 6 0 1.484043 1.933747 1.352520 26 1 0 1.783964 1.629633 2.363988 27 1 0 2.101430 2.798704 1.097338 28 6 0 -0.002093 2.354961 1.415205 29 1 0 -0.607884 1.476450 1.653665 30 1 0 -0.117494 3.045386 2.259638 31 6 0 -1.314175 2.463438 -0.735946 32 1 0 -1.618702 3.074480 -1.586542 33 6 0 -0.502407 3.036834 0.165832 34 6 0 -0.048224 4.461132 -0.009547 35 1 0 1.044861 4.547680 -0.000401 36 1 0 -0.407712 4.887259 -0.948455 37 1 0 -0.416436 5.089307 0.810150 38 6 0 -1.905299 1.086433 -0.719743 39 1 0 -1.502898 0.483382 0.098840 40 7 0 6.572253 -3.362485 -0.606947 41 1 0 6.201061 -4.069084 -1.245979 42 1 0 7.251938 -2.786650 -1.106489 43 1 0 7.036212 -3.824527 0.175961 44 1 0 5.763125 -2.740108 -0.244098 45 1 0 -1.623998 0.573886 -1.648340 46 6 0 -3.442244 1.121325 -0.606403 47 1 0 -3.713270 1.631695 0.322345 48 1 0 -3.840123 1.732399 -1.427430 49 6 0 -4.088304 -0.240952 -0.647086 50 6 0 -4.030996 -0.951132 -1.969929 51 1 0 -3.002170 -1.200627 -2.246475 52 1 0 -4.612749 -1.870860 -1.991439 53 1 0 -4.418086 -0.299880 -2.759137 54 6 0 -4.677491 -0.730757 0.456284 55 1 0 -4.699029 -0.106363 1.347036 56 6 0 -5.343791 -2.050617 0.601658 57 1 0 -5.047168 -2.544727 1.527438 58 1 0 -5.155412 -2.725184 -0.230674 59 17 0 -7.148112 -1.880339 0.716547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2908321 0.0808031 0.0705138 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.8286234297 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000162 0.000057 0.000011 Rot= 1.000000 0.000005 -0.000003 0.000006 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95884191 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10137979D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207498 0.000108632 0.000216349 2 6 0.000000466 0.000031100 -0.000007397 3 6 -0.000022622 0.000001620 0.000075975 4 6 0.000014613 -0.000019065 0.000016694 5 6 -0.000027558 -0.000025702 0.000040912 6 6 -0.000217049 -0.000003929 -0.000205185 7 1 -0.000004615 0.000000624 0.000000976 8 1 0.000010571 0.000002916 0.000003974 9 1 -0.000004797 0.000004638 0.000011754 10 1 -0.000007761 0.000018724 0.000004724 11 1 0.000005443 0.000012798 -0.000001996 12 1 -0.000005417 0.000016899 -0.000005488 13 6 -0.000025485 0.000107223 0.000231707 14 1 -0.000021452 -0.000079055 -0.000057405 15 1 0.000091025 -0.000084155 0.000040436 16 1 0.000072795 -0.000052503 -0.000128653 17 6 -0.000010491 0.000128572 0.000026158 18 1 0.000101926 -0.000104806 -0.000081172 19 1 -0.000145048 0.000011378 -0.000078910 20 1 0.000009021 -0.000036788 0.000114127 21 6 0.000062839 -0.000048778 0.000017614 22 1 0.000003080 0.000020370 -0.000018100 23 1 -0.000020963 0.000046190 0.000020335 24 1 -0.000023402 -0.000005802 0.000000161 25 6 -0.000009838 -0.000014489 -0.000000891 26 1 -0.000021478 0.000011274 -0.000024773 27 1 0.000003643 0.000005789 -0.000005196 28 6 0.000001900 0.000009759 -0.000002989 29 1 -0.000022751 -0.000018869 -0.000000679 30 1 -0.000005053 -0.000005306 -0.000012660 31 6 0.000046112 -0.000001135 0.000038852 32 1 0.000001826 0.000005390 -0.000005039 33 6 0.000002276 -0.000068322 -0.000046354 34 6 0.000210003 0.000110640 -0.000022519 35 1 -0.000374832 -0.000034458 -0.000066968 36 1 0.000018701 -0.000016296 0.000136369 37 1 0.000087660 -0.000024243 -0.000096675 38 6 0.000001394 -0.000000345 0.000053067 39 1 0.000039522 -0.000004621 -0.000001054 40 7 0.000506865 -0.000482345 -0.001721122 41 1 0.000861912 0.001089116 0.001475979 42 1 -0.000627974 -0.000640605 0.000469958 43 1 -0.000420626 -0.000055569 -0.000525900 44 1 -0.000307462 0.000052509 0.000217417 45 1 -0.000000157 -0.000035960 -0.000077812 46 6 0.000042284 -0.000011929 -0.000066282 47 1 0.000005749 0.000065538 0.000098355 48 1 -0.000048638 0.000041155 -0.000028893 49 6 -0.000032994 -0.000062000 -0.000054208 50 6 -0.000100054 0.000312561 0.000634544 51 1 0.000858783 -0.000155624 -0.000111345 52 1 -0.000484691 -0.000725621 0.000068381 53 1 -0.000281919 0.000579865 -0.000531867 54 6 0.000000965 -0.000001058 -0.000054729 55 1 -0.000005290 0.000023061 0.000025403 56 6 -0.000014896 0.000038435 0.000010974 57 1 0.000009024 -0.000021261 0.000026608 58 1 -0.000003182 -0.000013910 -0.000033839 59 17 0.000020598 -0.000002227 -0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721122 RMS 0.000267457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17609 NET REACTION COORDINATE UP TO THIS POINT = 10.69392 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.786411 -1.320639 1.003181 2 6 0 1.727128 0.792003 0.420008 3 6 0 2.427240 0.776384 -0.725019 4 6 0 2.529141 -0.495829 -1.530543 5 6 0 3.901807 -1.206083 -1.409727 6 6 0 4.090163 -1.815149 -0.049673 7 1 0 1.236801 -0.138866 0.710260 8 1 0 1.744539 -1.197040 -1.228597 9 1 0 2.364052 -0.275623 -2.591867 10 1 0 3.934737 -1.993838 -2.173956 11 1 0 4.698940 -0.496372 -1.651545 12 1 0 3.459860 -2.684499 0.152386 13 6 0 4.715707 -1.984904 2.350189 14 1 0 4.130315 -2.906625 2.332043 15 1 0 5.711970 -2.199337 2.754319 16 1 0 4.243174 -1.305608 3.068155 17 6 0 5.617857 -0.072267 0.954855 18 1 0 5.127500 0.706054 1.548320 19 1 0 6.601065 -0.230142 1.411153 20 1 0 5.751596 0.327069 -0.050037 21 6 0 3.115542 1.969961 -1.326486 22 1 0 2.598661 2.282240 -2.240806 23 1 0 3.144302 2.828527 -0.656575 24 1 0 4.148123 1.743156 -1.616610 25 6 0 1.480418 1.935873 1.354501 26 1 0 1.778157 1.632350 2.366728 27 1 0 2.097966 2.800971 1.100197 28 6 0 -0.006070 2.356401 1.413602 29 1 0 -0.611990 1.477809 1.651624 30 1 0 -0.123787 3.047711 2.256960 31 6 0 -1.312977 2.461399 -0.740811 32 1 0 -1.615689 3.071191 -1.592977 33 6 0 -0.503978 3.036487 0.162310 34 6 0 -0.051537 4.461315 -0.013713 35 1 0 1.040821 4.549854 -0.002312 36 1 0 -0.409628 4.885604 -0.953782 37 1 0 -0.422793 5.090032 0.803935 38 6 0 -1.904480 1.084634 -0.723975 39 1 0 -1.500389 0.480839 0.093119 40 7 0 6.568794 -3.363160 -0.616996 41 1 0 6.196592 -4.072795 -1.246836 42 1 0 7.244852 -2.790650 -1.122234 43 1 0 7.036414 -3.822791 0.164171 44 1 0 5.759679 -2.741577 -0.249848 45 1 0 -1.625933 0.572559 -1.653625 46 6 0 -3.441064 1.121015 -0.606925 47 1 0 -3.708959 1.630804 0.323103 48 1 0 -3.840229 1.733574 -1.426158 49 6 0 -4.088619 -0.240623 -0.647367 50 6 0 -4.031960 -0.950759 -1.969892 51 1 0 -2.999642 -1.191572 -2.250456 52 1 0 -4.607188 -1.877325 -1.987235 53 1 0 -4.428817 -0.301221 -2.758935 54 6 0 -4.677741 -0.729990 0.456219 55 1 0 -4.698605 -0.105431 1.346829 56 6 0 -5.344051 -2.049770 0.602312 57 1 0 -5.047269 -2.543335 1.528389 58 1 0 -5.155471 -2.724775 -0.229656 59 17 0 -7.148353 -1.880112 0.716852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907599 0.0807819 0.0704940 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.6809752868 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000013 -0.000055 -0.000071 Rot= 1.000000 -0.000032 -0.000005 0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885502 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10201115D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286147 -0.000225203 -0.000315875 2 6 -0.000022610 0.000022131 0.000029706 3 6 0.000033048 0.000003831 0.000010196 4 6 -0.000007916 0.000020902 0.000042218 5 6 0.000010040 0.000064837 0.000017193 6 6 0.000378671 0.000142354 0.000533222 7 1 0.000000410 -0.000000098 -0.000008987 8 1 -0.000011602 -0.000009017 -0.000003955 9 1 -0.000004871 -0.000002014 -0.000022265 10 1 0.000000772 -0.000024437 -0.000017022 11 1 0.000002443 0.000014939 -0.000008218 12 1 -0.000016513 -0.000023755 0.000033882 13 6 -0.000024810 0.000024829 0.000020659 14 1 0.000061624 0.000053883 0.000058588 15 1 -0.000159489 0.000007630 -0.000109416 16 1 0.000094007 -0.000128145 -0.000145384 17 6 0.000056320 -0.000125735 -0.000037208 18 1 -0.000082138 0.000081673 0.000083377 19 1 0.000108001 -0.000010538 0.000039436 20 1 -0.000005037 0.000044973 -0.000106091 21 6 0.000038369 -0.000061013 0.000025139 22 1 -0.000017109 -0.000005715 -0.000029306 23 1 -0.000002325 0.000079393 0.000040640 24 1 -0.000041150 -0.000012841 0.000014952 25 6 -0.000045425 0.000025910 0.000020679 26 1 -0.000003976 0.000002605 -0.000002835 27 1 0.000005098 0.000003156 -0.000007740 28 6 -0.000031811 0.000024091 -0.000013971 29 1 -0.000003596 -0.000005349 -0.000001183 30 1 0.000000528 -0.000005197 0.000001521 31 6 0.000022622 0.000014290 -0.000014440 32 1 -0.000010259 0.000011231 0.000023084 33 6 -0.000013250 -0.000002142 -0.000041261 34 6 0.000000576 -0.000009454 -0.000033720 35 1 -0.000022149 -0.000025812 -0.000042739 36 1 -0.000018889 0.000014156 0.000019278 37 1 0.000049314 0.000014271 0.000025136 38 6 0.000028583 0.000027876 -0.000008705 39 1 0.000040353 -0.000028664 0.000056404 40 7 0.000067112 0.000353019 0.000476405 41 1 -0.000282595 -0.000540806 -0.000525630 42 1 0.000042184 0.000174282 -0.000078272 43 1 0.000059611 -0.000042189 0.000123155 44 1 0.000092682 0.000087394 -0.000038360 45 1 0.000026547 -0.000015967 -0.000065626 46 6 -0.000017348 -0.000038541 0.000004229 47 1 -0.000027931 0.000038989 0.000070132 48 1 -0.000058303 0.000039284 -0.000070545 49 6 0.000010296 0.000011667 0.000027561 50 6 0.000040025 -0.000325984 -0.000580317 51 1 -0.000696697 0.000085217 0.000110504 52 1 0.000371536 0.000594312 -0.000117792 53 1 0.000277203 -0.000433753 0.000486495 54 6 0.000007872 -0.000019015 -0.000009888 55 1 -0.000004467 0.000032237 0.000048134 56 6 0.000007479 0.000002712 0.000008994 57 1 -0.000006502 -0.000002434 0.000002880 58 1 -0.000006373 -0.000011400 -0.000001559 59 17 -0.000002041 0.000017144 0.000004511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696697 RMS 0.000149691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17394 NET REACTION COORDINATE UP TO THIS POINT = 10.86787 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.789830 -1.322080 1.004807 2 6 0 1.725907 0.794026 0.422685 3 6 0 2.427789 0.777810 -0.721255 4 6 0 2.529489 -0.494408 -1.526753 5 6 0 3.902202 -1.204672 -1.406790 6 6 0 4.091934 -1.814809 -0.047194 7 1 0 1.234539 -0.136478 0.712295 8 1 0 1.744904 -1.195482 -1.224491 9 1 0 2.363870 -0.274081 -2.587988 10 1 0 3.934677 -1.992024 -2.171521 11 1 0 4.699080 -0.494702 -1.648696 12 1 0 3.461293 -2.683899 0.155269 13 6 0 4.720956 -1.988390 2.351000 14 1 0 4.135522 -2.909966 2.332712 15 1 0 5.717266 -2.203779 2.753555 16 1 0 4.249964 -1.309830 3.070251 17 6 0 5.622329 -0.074318 0.956534 18 1 0 5.133004 0.704277 1.550893 19 1 0 6.605868 -0.233426 1.412079 20 1 0 5.755796 0.325475 -0.048362 21 6 0 3.117700 1.970995 -1.321603 22 1 0 2.601782 2.284539 -2.236167 23 1 0 3.147088 2.829179 -0.650941 24 1 0 4.150242 1.743166 -1.611106 25 6 0 1.477570 1.938227 1.356342 26 1 0 1.773590 1.635242 2.369196 27 1 0 2.094959 2.803617 1.102795 28 6 0 -0.009298 2.357631 1.412504 29 1 0 -0.614888 1.478577 1.649530 30 1 0 -0.129438 3.048968 2.255455 31 6 0 -1.314566 2.461123 -0.742666 32 1 0 -1.617401 3.070398 -1.595129 33 6 0 -0.505949 3.036904 0.160326 34 6 0 -0.050597 4.460374 -0.019155 35 1 0 1.041578 4.542981 -0.038199 36 1 0 -0.431027 4.891528 -0.946509 37 1 0 -0.395100 5.086314 0.810819 38 6 0 -1.905291 1.084025 -0.725582 39 1 0 -1.501325 0.480731 0.092110 40 7 0 6.565731 -3.364159 -0.624809 41 1 0 6.187757 -4.079415 -1.246576 42 1 0 7.232442 -2.790424 -1.143070 43 1 0 7.046655 -3.817512 0.152985 44 1 0 5.759307 -2.742618 -0.251798 45 1 0 -1.626066 0.571517 -1.654990 46 6 0 -3.442049 1.120311 -0.609254 47 1 0 -3.710434 1.631558 0.319981 48 1 0 -3.841067 1.731607 -1.429782 49 6 0 -4.089553 -0.241375 -0.648246 50 6 0 -4.036089 -0.951404 -1.971241 51 1 0 -3.008546 -1.201693 -2.250743 52 1 0 -4.618991 -1.870026 -1.991991 53 1 0 -4.424250 -0.299154 -2.758480 54 6 0 -4.677047 -0.730181 0.456467 55 1 0 -4.696411 -0.105219 1.346943 56 6 0 -5.343618 -2.049658 0.603678 57 1 0 -5.047736 -2.542012 1.530653 58 1 0 -5.154403 -2.725706 -0.227286 59 17 0 -7.148068 -1.879693 0.716704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2906852 0.0807551 0.0704697 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.5158070354 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000001 -0.000042 -0.000117 Rot= 1.000000 -0.000020 -0.000013 0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885815 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 0.99235448D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039989 -0.000128727 0.000011528 2 6 -0.000006750 0.000031343 0.000020957 3 6 0.000004023 0.000017415 0.000056538 4 6 0.000012943 0.000021967 0.000051569 5 6 0.000006883 0.000018988 0.000063148 6 6 0.000030329 0.000007815 0.000146131 7 1 0.000006373 -0.000012533 -0.000005772 8 1 -0.000004983 -0.000023782 -0.000004032 9 1 0.000001942 -0.000006274 -0.000022305 10 1 0.000007951 -0.000013758 -0.000012612 11 1 0.000011206 0.000002490 -0.000010944 12 1 -0.000007011 0.000000783 -0.000024935 13 6 -0.000087435 0.000097928 -0.000107574 14 1 -0.000015330 0.000034431 0.000022093 15 1 0.000067570 -0.000006410 -0.000077437 16 1 -0.000012663 -0.000044546 -0.000007187 17 6 0.000088559 -0.000051687 0.000051313 18 1 -0.000014734 -0.000014497 0.000007540 19 1 0.000004278 0.000016591 -0.000008078 20 1 -0.000027593 0.000014510 -0.000021373 21 6 0.000041688 0.000032278 0.000022196 22 1 0.000016583 -0.000029386 0.000025478 23 1 -0.000002711 -0.000013638 -0.000029194 24 1 -0.000052336 0.000007834 0.000011835 25 6 -0.000054200 0.000025071 0.000013787 26 1 0.000011291 -0.000007314 0.000006205 27 1 0.000021920 0.000013407 -0.000014265 28 6 -0.000014698 0.000028287 -0.000026613 29 1 -0.000007864 -0.000018117 0.000006966 30 1 0.000019656 0.000002570 0.000012006 31 6 -0.000028532 -0.000019209 -0.000024209 32 1 -0.000006633 0.000011937 0.000008687 33 6 0.000039391 -0.000004547 -0.000089381 34 6 -0.000006524 -0.000444203 -0.000182408 35 1 0.000406121 -0.000066081 0.000065729 36 1 -0.000177445 0.000142415 -0.000356888 37 1 -0.000217457 0.000365921 0.000484963 38 6 -0.000032133 -0.000006366 -0.000006016 39 1 -0.000007447 0.000011021 -0.000013384 40 7 0.000624443 0.000167068 -0.000146296 41 1 0.000074068 0.000083287 0.000090900 42 1 -0.000434995 -0.000445251 0.000361701 43 1 -0.000303464 0.000273901 -0.000395379 44 1 0.000033497 -0.000063343 0.000027360 45 1 -0.000012615 0.000018940 0.000007595 46 6 -0.000018978 0.000002039 -0.000039230 47 1 0.000004162 -0.000012434 0.000005368 48 1 0.000007314 -0.000010165 0.000051814 49 6 -0.000018476 -0.000002687 0.000018852 50 6 -0.000060008 0.000397487 0.000827907 51 1 0.001030892 -0.000204283 -0.000126148 52 1 -0.000602045 -0.000921777 0.000094428 53 1 -0.000395990 0.000721641 -0.000778888 54 6 0.000024619 0.000028139 -0.000022622 55 1 -0.000009574 -0.000008350 -0.000005044 56 6 -0.000004347 0.000000559 0.000015010 57 1 0.000012908 -0.000020457 0.000000548 58 1 -0.000002939 -0.000012923 -0.000031174 59 17 -0.000002689 0.000014677 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030892 RMS 0.000197943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18169 NET REACTION COORDINATE UP TO THIS POINT = 11.04955 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.793619 -1.324750 1.006017 2 6 0 1.725322 0.795839 0.426371 3 6 0 2.429514 0.778493 -0.716250 4 6 0 2.531371 -0.493844 -1.521654 5 6 0 3.904535 -1.203682 -1.404014 6 6 0 4.095205 -1.816116 -0.045409 7 1 0 1.233454 -0.134433 0.715925 8 1 0 1.747547 -1.195449 -1.218490 9 1 0 2.364078 -0.273528 -2.582705 10 1 0 3.936665 -1.989728 -2.170270 11 1 0 4.701036 -0.493080 -1.645377 12 1 0 3.463384 -2.684550 0.156276 13 6 0 4.723753 -1.990839 2.350868 14 1 0 4.138126 -2.912068 2.333632 15 1 0 5.720315 -2.206504 2.751924 16 1 0 4.253888 -1.312507 3.070332 17 6 0 5.628583 -0.078439 0.958845 18 1 0 5.142413 0.699091 1.557872 19 1 0 6.613772 -0.240780 1.410636 20 1 0 5.758962 0.324634 -0.045502 21 6 0 3.120076 1.971419 -1.316329 22 1 0 2.604763 2.284654 -2.231350 23 1 0 3.149305 2.829914 -0.645902 24 1 0 4.152567 1.743226 -1.605058 25 6 0 1.474271 1.941280 1.357980 26 1 0 1.767861 1.639766 2.372066 27 1 0 2.091943 2.806663 1.104863 28 6 0 -0.012988 2.359821 1.409693 29 1 0 -0.618710 1.480499 1.645522 30 1 0 -0.135745 3.051389 2.252147 31 6 0 -1.318443 2.463978 -0.745326 32 1 0 -1.621536 3.073740 -1.597307 33 6 0 -0.507826 3.038713 0.156512 34 6 0 -0.048223 4.460474 -0.025602 35 1 0 1.045049 4.536876 -0.058576 36 1 0 -0.438710 4.894967 -0.948284 37 1 0 -0.379133 5.087752 0.810654 38 6 0 -1.908997 1.086833 -0.728860 39 1 0 -1.501872 0.481948 0.085948 40 7 0 6.564941 -3.365763 -0.633314 41 1 0 6.184591 -4.074193 -1.260794 42 1 0 7.234417 -2.792743 -1.145941 43 1 0 7.041991 -3.825748 0.141143 44 1 0 5.760991 -2.743708 -0.257153 45 1 0 -1.632101 0.577073 -1.660320 46 6 0 -3.445368 1.120810 -0.608018 47 1 0 -3.711785 1.629330 0.323144 48 1 0 -3.847786 1.733442 -1.425658 49 6 0 -4.091202 -0.241694 -0.647966 50 6 0 -4.036834 -0.951181 -1.971087 51 1 0 -3.005573 -1.191598 -2.254045 52 1 0 -4.611625 -1.877589 -1.988275 53 1 0 -4.435448 -0.301524 -2.758587 54 6 0 -4.677901 -0.731878 0.456517 55 1 0 -4.697501 -0.107588 1.347371 56 6 0 -5.344629 -2.051358 0.603079 57 1 0 -5.048592 -2.544690 1.529387 58 1 0 -5.156407 -2.726808 -0.228489 59 17 0 -7.148805 -1.880161 0.717078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904924 0.0807052 0.0704143 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1894.1422035608 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000057 -0.000024 -0.000122 Rot= 1.000000 -0.000051 -0.000002 0.000014 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95886311 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 0.10003314D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304694 0.000266497 0.000083465 2 6 0.000034053 0.000033573 -0.000050322 3 6 -0.000085979 0.000029813 0.000128029 4 6 0.000014586 -0.000002445 0.000020672 5 6 -0.000002336 -0.000069054 0.000028650 6 6 -0.000350180 0.000023465 -0.000585072 7 1 0.000006516 -0.000002555 -0.000002588 8 1 0.000007062 0.000001531 -0.000006094 9 1 0.000004690 0.000003023 0.000012891 10 1 -0.000005021 0.000032544 0.000019371 11 1 -0.000000719 -0.000013777 -0.000002385 12 1 0.000018256 0.000019349 0.000013556 13 6 0.000183806 -0.000237256 0.000268995 14 1 -0.000088769 -0.000072747 -0.000076777 15 1 0.000180090 -0.000096831 0.000150626 16 1 -0.000121105 0.000175916 0.000203471 17 6 0.000042830 0.000169483 0.000006120 18 1 0.000133970 -0.000161825 -0.000136892 19 1 -0.000234294 0.000035446 -0.000118667 20 1 -0.000009994 -0.000066244 0.000204000 21 6 -0.000029493 0.000075920 0.000043273 22 1 0.000027418 -0.000009956 0.000023467 23 1 -0.000007199 -0.000078392 -0.000058949 24 1 0.000052448 0.000004874 -0.000016318 25 6 0.000006228 -0.000016240 -0.000002329 26 1 -0.000007919 0.000004293 -0.000055592 27 1 -0.000000901 -0.000023502 0.000001108 28 6 -0.000001679 0.000012981 -0.000009498 29 1 0.000006045 -0.000001033 0.000005226 30 1 0.000014293 -0.000012810 -0.000010247 31 6 -0.000050974 -0.000016606 -0.000045276 32 1 -0.000002725 0.000006030 -0.000023581 33 6 0.000030032 0.000013366 0.000028505 34 6 0.000062398 0.000189299 -0.000040954 35 1 -0.000220075 -0.000000754 0.000067203 36 1 0.000120558 -0.000041289 0.000165838 37 1 0.000047846 -0.000148040 -0.000207455 38 6 -0.000048236 0.000029717 -0.000012195 39 1 0.000017801 -0.000023824 0.000049013 40 7 -0.000352734 0.000175113 -0.000342791 41 1 -0.000051470 -0.000210263 -0.000024792 42 1 0.000319809 0.000331200 -0.000245606 43 1 0.000199585 -0.000348576 0.000483930 44 1 -0.000124190 0.000044837 0.000087784 45 1 0.000018910 -0.000037163 -0.000036152 46 6 0.000010359 -0.000046728 0.000000146 47 1 -0.000018038 0.000037488 0.000061349 48 1 -0.000017985 0.000035894 -0.000057919 49 6 0.000002618 -0.000007706 -0.000014012 50 6 -0.000027564 -0.000178411 -0.000346808 51 1 -0.000391059 0.000057331 0.000072487 52 1 0.000220713 0.000381921 -0.000049605 53 1 0.000193383 -0.000263716 0.000298093 54 6 -0.000011928 -0.000004739 0.000014320 55 1 -0.000003475 0.000023881 0.000036063 56 6 -0.000016099 0.000052562 -0.000001172 57 1 0.000030686 -0.000026479 0.000055296 58 1 0.000013177 -0.000043906 -0.000061118 59 17 -0.000042721 -0.000004481 0.000008220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585072 RMS 0.000134849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18064 NET REACTION COORDINATE UP TO THIS POINT = 11.23020 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.798294 -1.326333 1.008661 2 6 0 1.723732 0.797073 0.427009 3 6 0 2.429588 0.780686 -0.714310 4 6 0 2.531981 -0.491018 -1.520434 5 6 0 3.904385 -1.201493 -1.400730 6 6 0 4.094026 -1.813675 -0.042374 7 1 0 1.231000 -0.133262 0.714718 8 1 0 1.747355 -1.192382 -1.219105 9 1 0 2.366757 -0.269900 -2.581556 10 1 0 3.936709 -1.987857 -2.166565 11 1 0 4.701650 -0.491576 -1.641631 12 1 0 3.461248 -2.681224 0.159838 13 6 0 4.733343 -1.996303 2.353557 14 1 0 4.142778 -2.914894 2.335105 15 1 0 5.731692 -2.218587 2.749435 16 1 0 4.269897 -1.317579 3.078698 17 6 0 5.634167 -0.080815 0.960820 18 1 0 5.148954 0.697217 1.558933 19 1 0 6.618696 -0.243446 1.412402 20 1 0 5.765020 0.321491 -0.043260 21 6 0 3.122685 1.973399 -1.311919 22 1 0 2.609931 2.288036 -2.227889 23 1 0 3.151150 2.830903 -0.640519 24 1 0 4.156006 1.744667 -1.598243 25 6 0 1.471670 1.941473 1.359134 26 1 0 1.762725 1.638713 2.373362 27 1 0 2.090662 2.806427 1.108239 28 6 0 -0.015396 2.360849 1.407938 29 1 0 -0.621852 1.482142 1.644211 30 1 0 -0.139047 3.053685 2.249223 31 6 0 -1.319049 2.463163 -0.748297 32 1 0 -1.620395 3.071771 -1.601772 33 6 0 -0.507887 3.038092 0.152934 34 6 0 -0.045047 4.458540 -0.030982 35 1 0 1.048082 4.532936 -0.054521 36 1 0 -0.426512 4.890602 -0.958119 37 1 0 -0.381938 5.089034 0.800049 38 6 0 -1.911389 1.086696 -0.729532 39 1 0 -1.504597 0.482669 0.086313 40 7 0 6.560990 -3.365828 -0.639231 41 1 0 6.177933 -4.081281 -1.257069 42 1 0 7.222255 -2.792690 -1.163495 43 1 0 7.048648 -3.818647 0.133491 44 1 0 5.757981 -2.744797 -0.258509 45 1 0 -1.635089 0.574954 -1.660346 46 6 0 -3.447776 1.121645 -0.608418 47 1 0 -3.713950 1.630465 0.322914 48 1 0 -3.850299 1.734321 -1.426240 49 6 0 -4.093724 -0.240905 -0.648405 50 6 0 -4.041072 -0.949379 -1.972201 51 1 0 -3.011976 -1.195730 -2.253812 52 1 0 -4.621118 -1.871203 -1.992074 53 1 0 -4.433719 -0.296968 -2.758747 54 6 0 -4.678931 -0.732011 0.456460 55 1 0 -4.697601 -0.108491 1.347896 56 6 0 -5.345134 -2.051821 0.602514 57 1 0 -5.048319 -2.545743 1.528350 58 1 0 -5.157143 -2.726656 -0.229725 59 17 0 -7.149357 -1.881242 0.717680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904284 0.0806580 0.0703764 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.8791013177 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000100 -0.000031 -0.000063 Rot= 1.000000 -0.000039 0.000004 0.000021 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) = -1298.95886989 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10083162D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322507 -0.000280573 -0.000260642 2 6 -0.000047796 -0.000011130 0.000059514 3 6 0.000086202 -0.000015314 -0.000061910 4 6 0.000020986 0.000019279 0.000009018 5 6 0.000000655 0.000115492 -0.000025225 6 6 0.000532217 0.000068108 0.000766004 7 1 -0.000017071 -0.000021640 -0.000000763 8 1 -0.000038798 -0.000027668 0.000005083 9 1 -0.000010059 0.000002828 -0.000040873 10 1 0.000002085 -0.000029323 -0.000023605 11 1 -0.000013226 0.000000977 -0.000008966 12 1 -0.000015694 0.000001550 0.000016470 13 6 -0.000023991 0.000143074 0.000126057 14 1 0.000108264 0.000154978 0.000081255 15 1 -0.000417963 0.000088140 -0.000235554 16 1 0.000215988 -0.000324534 -0.000384508 17 6 0.000009179 -0.000134252 -0.000033696 18 1 -0.000076217 0.000081775 0.000084704 19 1 0.000125294 -0.000028528 0.000046285 20 1 -0.000001453 0.000052222 -0.000119498 21 6 0.000086247 -0.000026143 -0.000011069 22 1 0.000029480 -0.000011995 0.000025648 23 1 -0.000008895 0.000054337 -0.000000261 24 1 -0.000116923 0.000011172 0.000018305 25 6 -0.000054771 0.000031775 0.000005288 26 1 0.000023037 -0.000013950 0.000061660 27 1 0.000016179 0.000044395 -0.000007969 28 6 -0.000023531 0.000012148 -0.000000748 29 1 0.000006303 0.000014192 -0.000002657 30 1 0.000006769 -0.000000766 -0.000007793 31 6 -0.000040387 -0.000046289 -0.000071073 32 1 0.000005596 -0.000015630 -0.000004404 33 6 0.000009493 0.000015552 0.000032268 34 6 -0.000065359 -0.000000951 0.000057780 35 1 0.000093699 0.000040634 0.000028339 36 1 -0.000029753 0.000002066 -0.000047884 37 1 -0.000014755 -0.000024299 -0.000039723 38 6 0.000006791 -0.000041311 -0.000039451 39 1 -0.000029304 0.000028909 -0.000047887 40 7 0.000034622 0.000168977 -0.000188398 41 1 -0.000099332 -0.000104504 -0.000092681 42 1 -0.000006619 -0.000009795 0.000044307 43 1 0.000084230 -0.000043606 0.000191943 44 1 -0.000006857 0.000000758 0.000003117 45 1 -0.000012878 0.000035595 0.000075203 46 6 -0.000030069 0.000028412 0.000015968 47 1 0.000021465 -0.000040396 -0.000059147 48 1 0.000044618 -0.000026390 0.000045960 49 6 -0.000008323 0.000038285 0.000030324 50 6 -0.000037617 0.000115099 0.000223399 51 1 0.000303137 -0.000074047 -0.000037298 52 1 -0.000170039 -0.000233194 0.000031841 53 1 -0.000105570 0.000208313 -0.000247119 54 6 -0.000007737 0.000004762 -0.000003149 55 1 -0.000003973 0.000019018 0.000020952 56 6 -0.000003621 0.000008059 -0.000005300 57 1 0.000010830 -0.000006143 0.000009012 58 1 0.000003610 -0.000004864 -0.000020103 59 17 -0.000025888 -0.000013643 0.000013650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766004 RMS 0.000118083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17263 NET REACTION COORDINATE UP TO THIS POINT = 11.40283 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.799565 -1.327403 1.008390 2 6 0 1.722559 0.797550 0.428537 3 6 0 2.430785 0.780552 -0.711765 4 6 0 2.533721 -0.491251 -1.517950 5 6 0 3.906588 -1.201512 -1.399568 6 6 0 4.098889 -1.815842 -0.041382 7 1 0 1.228665 -0.132508 0.715435 8 1 0 1.749043 -1.192772 -1.216690 9 1 0 2.368129 -0.269826 -2.579131 10 1 0 3.938643 -1.987054 -2.166491 11 1 0 4.703092 -0.490783 -1.640610 12 1 0 3.465388 -2.682984 0.160861 13 6 0 4.731917 -1.996230 2.351796 14 1 0 4.145071 -2.916288 2.334909 15 1 0 5.727738 -2.213871 2.750312 16 1 0 4.264974 -1.318590 3.071693 17 6 0 5.636991 -0.082696 0.961151 18 1 0 5.153495 0.695352 1.562117 19 1 0 6.622785 -0.247941 1.411172 20 1 0 5.766812 0.321304 -0.043119 21 6 0 3.123843 1.973560 -1.308882 22 1 0 2.611091 2.288146 -2.224933 23 1 0 3.151807 2.831836 -0.637692 24 1 0 4.156656 1.744916 -1.595342 25 6 0 1.469567 1.942511 1.360250 26 1 0 1.759788 1.640186 2.375098 27 1 0 2.088965 2.807371 1.109464 28 6 0 -0.017321 2.363003 1.408130 29 1 0 -0.624762 1.485484 1.646200 30 1 0 -0.140379 3.057922 2.247813 31 6 0 -1.317345 2.460947 -0.750582 32 1 0 -1.616079 3.067258 -1.606630 33 6 0 -0.508353 3.037904 0.151354 34 6 0 -0.048862 4.459471 -0.032576 35 1 0 1.044146 4.541843 -0.023485 36 1 0 -0.405983 4.880216 -0.975208 37 1 0 -0.415699 5.095371 0.782010 38 6 0 -1.911313 1.085230 -0.729229 39 1 0 -1.505973 0.482499 0.088072 40 7 0 6.561544 -3.366486 -0.643768 41 1 0 6.170240 -4.102525 -1.234737 42 1 0 7.205864 -2.800324 -1.198668 43 1 0 7.071228 -3.793528 0.131515 44 1 0 5.760102 -2.743827 -0.261837 45 1 0 -1.635471 0.570923 -1.658503 46 6 0 -3.447739 1.122406 -0.608811 47 1 0 -3.713458 1.631888 0.322075 48 1 0 -3.848764 1.735337 -1.426964 49 6 0 -4.095192 -0.239384 -0.648699 50 6 0 -4.043607 -0.948079 -1.972534 51 1 0 -3.014252 -1.200742 -2.251576 52 1 0 -4.629552 -1.867353 -1.992961 53 1 0 -4.431281 -0.293123 -2.760977 54 6 0 -4.679764 -0.730633 0.456433 55 1 0 -4.697837 -0.107302 1.348102 56 6 0 -5.345283 -2.050799 0.602394 57 1 0 -5.047739 -2.544703 1.527969 58 1 0 -5.156937 -2.725201 -0.230063 59 17 0 -7.149580 -1.881748 0.718080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904027 0.0806336 0.0703534 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.7569546055 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000072 0.000052 -0.000059 Rot= 1.000000 0.000011 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885538 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 0.10292999D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001029969 0.000557827 0.000761821 2 6 0.000082308 0.000013612 -0.000130329 3 6 -0.000191732 0.000026889 0.000278140 4 6 0.000033991 -0.000014031 0.000059202 5 6 0.000059919 -0.000208331 0.000112525 6 6 -0.001297005 -0.000147624 -0.001757431 7 1 0.000038434 0.000012832 0.000003999 8 1 0.000044063 0.000001101 0.000000910 9 1 0.000007710 -0.000019660 0.000058365 10 1 0.000003604 0.000053972 0.000035757 11 1 0.000011280 -0.000028513 0.000002924 12 1 0.000054857 0.000006877 -0.000067484 13 6 -0.000035991 -0.000301537 -0.000313857 14 1 -0.000231044 -0.000232879 -0.000173158 15 1 0.000901549 -0.000214592 0.000392346 16 1 -0.000505510 0.000680814 0.000903418 17 6 0.000157618 0.000267664 0.000121531 18 1 0.000206141 -0.000269195 -0.000227273 19 1 -0.000382439 0.000091034 -0.000186716 20 1 -0.000048662 -0.000118978 0.000342582 21 6 -0.000151797 0.000230010 0.000129171 22 1 0.000019679 -0.000036893 0.000038260 23 1 0.000005731 -0.000241285 -0.000146648 24 1 0.000174633 -0.000005890 -0.000018448 25 6 0.000006471 -0.000022019 0.000026293 26 1 0.000002790 0.000007176 -0.000083492 27 1 -0.000007945 -0.000047845 0.000004995 28 6 -0.000031798 0.000054749 -0.000003312 29 1 0.000017316 -0.000006217 -0.000002678 30 1 0.000018102 -0.000021606 0.000005290 31 6 0.000020795 -0.000062218 -0.000085813 32 1 -0.000009432 0.000012562 0.000034082 33 6 -0.000016605 0.000009312 -0.000049103 34 6 -0.000128747 0.000238568 -0.000164828 35 1 -0.000134161 0.000006893 -0.000023552 36 1 0.000099036 -0.000084461 0.000324382 37 1 0.000137011 -0.000153785 -0.000147797 38 6 -0.000014359 -0.000000439 -0.000005556 39 1 0.000026109 -0.000022940 0.000042886 40 7 0.000573243 -0.000543641 -0.000634447 41 1 0.000710228 0.000893493 0.000872792 42 1 -0.000779991 -0.000737295 0.000715439 43 1 -0.000556769 0.000369086 -0.000982937 44 1 0.000088056 -0.000033652 -0.000026344 45 1 0.000026197 -0.000004763 -0.000048860 46 6 0.000028879 -0.000024221 -0.000030229 47 1 -0.000021255 0.000006480 0.000046090 48 1 -0.000013462 0.000011662 -0.000020501 49 6 0.000005697 0.000029517 -0.000037691 50 6 -0.000050788 -0.000147727 -0.000296141 51 1 -0.000335577 0.000068614 0.000059636 52 1 0.000221834 0.000329764 -0.000035535 53 1 0.000180782 -0.000243263 0.000285842 54 6 -0.000019070 0.000045916 0.000034229 55 1 0.000001641 -0.000018294 -0.000014247 56 6 -0.000012244 0.000042241 0.000002681 57 1 0.000010244 -0.000019555 0.000027260 58 1 0.000001778 -0.000032216 -0.000027403 59 17 -0.000031312 -0.000003097 0.000018960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757431 RMS 0.000316740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18845 NET REACTION COORDINATE UP TO THIS POINT = 11.59128 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.801544 -1.327735 1.008551 2 6 0 1.721840 0.797649 0.429586 3 6 0 2.429849 0.780990 -0.710518 4 6 0 2.532548 -0.490180 -1.517542 5 6 0 3.905640 -1.199794 -1.400059 6 6 0 4.095759 -1.813311 -0.042452 7 1 0 1.228278 -0.132476 0.716605 8 1 0 1.748833 -1.192489 -1.215746 9 1 0 2.365759 -0.268400 -2.578348 10 1 0 3.937970 -1.985291 -2.166933 11 1 0 4.702311 -0.489091 -1.640591 12 1 0 3.462690 -2.680770 0.159240 13 6 0 4.735238 -1.997464 2.352341 14 1 0 4.144597 -2.915834 2.334427 15 1 0 5.733741 -2.220217 2.747142 16 1 0 4.272908 -1.318864 3.078612 17 6 0 5.639700 -0.083609 0.961523 18 1 0 5.156700 0.694349 1.561961 19 1 0 6.624926 -0.248803 1.411334 20 1 0 5.769660 0.320153 -0.042332 21 6 0 3.124333 1.973745 -1.306596 22 1 0 2.611665 2.290587 -2.221713 23 1 0 3.154448 2.829937 -0.633920 24 1 0 4.157276 1.744011 -1.593491 25 6 0 1.468721 1.942753 1.360992 26 1 0 1.758334 1.640609 2.375988 27 1 0 2.088700 2.807151 1.110269 28 6 0 -0.018039 2.364289 1.407950 29 1 0 -0.625948 1.487448 1.647589 30 1 0 -0.140559 3.060741 2.246535 31 6 0 -1.314963 2.458291 -0.753233 32 1 0 -1.612423 3.063328 -1.610655 33 6 0 -0.508216 3.037197 0.149572 34 6 0 -0.052635 4.460236 -0.033090 35 1 0 1.040009 4.549790 0.003425 36 1 0 -0.389597 4.872985 -0.987092 37 1 0 -0.444148 5.098738 0.768968 38 6 0 -1.909921 1.082935 -0.729977 39 1 0 -1.504900 0.480926 0.088364 40 7 0 6.560353 -3.368058 -0.645063 41 1 0 6.174472 -4.095123 -1.243068 42 1 0 7.211268 -2.805945 -1.186910 43 1 0 7.058674 -3.801604 0.127398 44 1 0 5.760552 -2.743616 -0.266426 45 1 0 -1.635272 0.566544 -1.658836 46 6 0 -3.446295 1.122579 -0.608675 47 1 0 -3.710780 1.632403 0.322686 48 1 0 -3.846894 1.736276 -1.426681 49 6 0 -4.095507 -0.238256 -0.648708 50 6 0 -4.043184 -0.948344 -1.971870 51 1 0 -3.018907 -1.231321 -2.234410 52 1 0 -4.654779 -1.849081 -2.001890 53 1 0 -4.398097 -0.283988 -2.765526 54 6 0 -4.680536 -0.729274 0.456299 55 1 0 -4.698524 -0.106326 1.348082 56 6 0 -5.345306 -2.049967 0.601643 57 1 0 -5.046609 -2.544490 1.526807 58 1 0 -5.156844 -2.723747 -0.231640 59 17 0 -7.149706 -1.882059 0.718557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2903984 0.0806310 0.0703517 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.7516394452 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000051 -0.000037 0.000042 Rot= 1.000000 -0.000018 0.000012 0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95882828 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 0.10752204D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000574349 -0.000051181 -0.000762939 2 6 -0.000065891 0.000044557 0.000079036 3 6 0.000044208 0.000019342 -0.000016969 4 6 -0.000014758 0.000004964 -0.000011631 5 6 -0.000067756 0.000093492 -0.000049593 6 6 0.000794073 0.000127552 0.000791237 7 1 -0.000012989 -0.000007482 -0.000008595 8 1 -0.000011427 0.000010993 -0.000012804 9 1 -0.000005198 0.000008401 -0.000008649 10 1 -0.000016943 0.000018192 0.000003848 11 1 -0.000017714 -0.000002187 0.000005723 12 1 -0.000050396 0.000047410 0.000042273 13 6 0.000155064 -0.000002286 0.000657533 14 1 0.000027839 0.000093719 0.000025112 15 1 -0.000343383 0.000006946 -0.000067733 16 1 0.000246506 -0.000356415 -0.000528153 17 6 0.000010021 -0.000010863 -0.000083790 18 1 0.000011577 -0.000013660 -0.000009460 19 1 -0.000040494 -0.000009296 -0.000027587 20 1 -0.000000598 0.000010332 0.000028127 21 6 0.000138240 -0.000153093 0.000003566 22 1 0.000003006 0.000004472 -0.000038359 23 1 -0.000038149 0.000167463 0.000067278 24 1 -0.000134026 0.000007593 -0.000002308 25 6 -0.000032000 -0.000003423 0.000019281 26 1 -0.000008364 0.000003543 -0.000036288 27 1 0.000000562 -0.000010477 -0.000006372 28 6 -0.000059051 0.000035152 -0.000004049 29 1 0.000018562 0.000025164 -0.000020998 30 1 0.000003644 -0.000040832 -0.000041039 31 6 0.000108772 -0.000042757 -0.000035028 32 1 -0.000007021 -0.000001625 0.000036857 33 6 -0.000026969 -0.000046323 -0.000006146 34 6 0.000096888 0.000534264 0.000018576 35 1 -0.000683195 -0.000017846 -0.000138742 36 1 0.000186230 -0.000140115 0.000594693 37 1 0.000372992 -0.000390510 -0.000499948 38 6 0.000090281 -0.000096660 -0.000062988 39 1 -0.000035763 0.000057333 -0.000090800 40 7 -0.001692829 0.000958237 0.000081634 41 1 -0.001102858 -0.001714396 -0.001232087 42 1 0.001857436 0.001957100 -0.001621959 43 1 0.001348790 -0.001398122 0.002528362 44 1 -0.000449111 0.000166925 0.000285387 45 1 -0.000033966 0.000096993 0.000109740 46 6 -0.000022368 0.000048681 0.000053500 47 1 0.000028111 -0.000069801 -0.000097495 48 1 0.000029271 -0.000043890 0.000071572 49 6 -0.000049480 0.000013086 0.000082915 50 6 -0.000110358 0.000083446 0.000434815 51 1 0.000651605 -0.000128853 -0.000116097 52 1 -0.000249738 -0.000364871 0.000051347 53 1 -0.000214340 0.000395922 -0.000416587 54 6 -0.000004263 0.000001320 -0.000056981 55 1 -0.000011987 0.000024971 0.000052876 56 6 0.000032632 -0.000054217 -0.000029904 57 1 -0.000046118 0.000044769 -0.000108636 58 1 -0.000024621 0.000077273 0.000092778 59 17 0.000002157 -0.000018426 0.000032647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528362 RMS 0.000453377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17242 NET REACTION COORDINATE UP TO THIS POINT = 11.76370 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.801912 -1.326642 1.009001 2 6 0 1.721273 0.797380 0.429899 3 6 0 2.429624 0.781657 -0.709957 4 6 0 2.532713 -0.489013 -1.517695 5 6 0 3.905424 -1.199062 -1.399146 6 6 0 4.095934 -1.812366 -0.041092 7 1 0 1.227763 -0.133061 0.715976 8 1 0 1.748258 -1.191123 -1.217464 9 1 0 2.367230 -0.266359 -2.578534 10 1 0 3.937660 -1.984740 -2.165805 11 1 0 4.702227 -0.488595 -1.639862 12 1 0 3.460224 -2.677653 0.161499 13 6 0 4.736542 -1.996517 2.353606 14 1 0 4.141835 -2.912671 2.335713 15 1 0 5.734251 -2.222450 2.748083 16 1 0 4.277139 -1.315890 3.078880 17 6 0 5.640811 -0.083213 0.960551 18 1 0 5.157417 0.696527 1.557746 19 1 0 6.624653 -0.248069 1.412657 20 1 0 5.773456 0.317991 -0.043750 21 6 0 3.124095 1.974855 -1.305022 22 1 0 2.611045 2.292707 -2.219523 23 1 0 3.154448 2.830800 -0.631650 24 1 0 4.156405 1.745249 -1.592985 25 6 0 1.467701 1.941775 1.361835 26 1 0 1.756449 1.638715 2.376719 27 1 0 2.088050 2.806168 1.112202 28 6 0 -0.019116 2.363106 1.407614 29 1 0 -0.626891 1.486045 1.646442 30 1 0 -0.142456 3.059161 2.246235 31 6 0 -1.313003 2.456568 -0.755191 32 1 0 -1.609885 3.061683 -1.612608 33 6 0 -0.508261 3.035974 0.148984 34 6 0 -0.053437 4.459332 -0.032365 35 1 0 1.038098 4.548962 -0.001931 36 1 0 -0.394844 4.874988 -0.981844 37 1 0 -0.439447 5.094710 0.772668 38 6 0 -1.908249 1.081407 -0.732774 39 1 0 -1.501634 0.477766 0.083051 40 7 0 6.557461 -3.369003 -0.647126 41 1 0 6.165640 -4.114137 -1.224879 42 1 0 7.187791 -2.800400 -1.216885 43 1 0 7.083878 -3.785425 0.123793 44 1 0 5.755718 -2.749036 -0.259549 45 1 0 -1.636692 0.566899 -1.662959 46 6 0 -3.444153 1.122175 -0.607216 47 1 0 -3.705297 1.629694 0.325788 48 1 0 -3.845778 1.738359 -1.422288 49 6 0 -4.095457 -0.237314 -0.648682 50 6 0 -4.041043 -0.949060 -1.971348 51 1 0 -3.017746 -1.258143 -2.217761 52 1 0 -4.675002 -1.836257 -2.008396 53 1 0 -4.368565 -0.276310 -2.772485 54 6 0 -4.681524 -0.728314 0.455699 55 1 0 -4.699405 -0.106312 1.348244 56 6 0 -5.346277 -2.049109 0.599136 57 1 0 -5.045956 -2.546083 1.522085 58 1 0 -5.159207 -2.720504 -0.235963 59 17 0 -7.150283 -1.881832 0.719596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904837 0.0806366 0.0703625 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.8313216550 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000010 -0.000028 -0.000051 Rot= 1.000000 -0.000015 0.000001 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885046 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10799461D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045602 -0.000185498 -0.000054934 2 6 -0.000036073 0.000007136 0.000050323 3 6 0.000036611 0.000000510 -0.000007556 4 6 0.000006162 0.000017136 0.000022062 5 6 0.000028168 0.000036145 0.000023553 6 6 0.000156302 0.000073920 0.000233883 7 1 -0.000019850 0.000000046 0.000005413 8 1 -0.000011316 -0.000008031 0.000012998 9 1 0.000011765 -0.000010520 -0.000005786 10 1 0.000001191 -0.000019665 0.000010735 11 1 0.000003226 -0.000000632 0.000003210 12 1 0.000038556 -0.000051268 0.000053978 13 6 -0.000220139 -0.000027000 0.000017376 14 1 0.000234704 0.000248032 0.000122501 15 1 -0.000236389 -0.000007583 -0.000178613 16 1 0.000068420 -0.000183048 -0.000163857 17 6 0.000060531 -0.000159088 -0.000096246 18 1 -0.000119558 0.000114393 0.000122424 19 1 0.000155129 -0.000027275 0.000062653 20 1 -0.000017586 0.000045929 -0.000119992 21 6 -0.000053378 0.000031986 0.000088237 22 1 -0.000035730 0.000006281 -0.000070422 23 1 -0.000010417 0.000017738 -0.000006256 24 1 0.000082443 -0.000026830 -0.000009873 25 6 -0.000047103 -0.000018950 0.000009803 26 1 -0.000007965 0.000014452 0.000020483 27 1 -0.000000578 0.000026635 -0.000010849 28 6 -0.000018106 -0.000037281 -0.000001144 29 1 -0.000019948 -0.000020922 -0.000006793 30 1 -0.000019865 0.000009636 0.000011992 31 6 0.000040843 0.000011423 0.000004287 32 1 -0.000024594 0.000049303 -0.000024074 33 6 0.000015689 -0.000033912 -0.000017055 34 6 0.000019391 -0.000234230 0.000083879 35 1 0.000187746 -0.000043614 -0.000078911 36 1 -0.000167050 0.000128194 -0.000281502 37 1 -0.000042504 0.000176956 0.000242819 38 6 -0.000025777 0.000072094 -0.000015871 39 1 0.000079538 -0.000072065 0.000118687 40 7 0.001304870 0.000086463 -0.000019487 41 1 0.000372285 0.000558761 0.000364726 42 1 -0.001120129 -0.001216471 0.001078527 43 1 -0.000936627 0.000833738 -0.001356619 44 1 0.000357173 -0.000183222 -0.000137727 45 1 0.000038815 -0.000072550 -0.000178442 46 6 0.000087676 -0.000076626 0.000012987 47 1 -0.000053723 0.000099114 0.000156546 48 1 -0.000103314 0.000083086 -0.000129649 49 6 0.000040307 -0.000070984 -0.000077771 50 6 0.000160421 -0.000373282 -0.000524405 51 1 -0.000788094 0.000266227 0.000082266 52 1 0.000509660 0.000640635 -0.000058823 53 1 0.000240057 -0.000499237 0.000595603 54 6 -0.000049288 0.000013385 0.000023995 55 1 -0.000018226 0.000003764 -0.000014454 56 6 -0.000059156 0.000074058 -0.000059285 57 1 0.000022942 -0.000029614 0.000093040 58 1 0.000015963 -0.000067610 -0.000070676 59 17 -0.000068496 0.000009830 0.000048088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356619 RMS 0.000275498 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16449 NET REACTION COORDINATE UP TO THIS POINT = 11.92819 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.803894 -1.327345 1.009622 2 6 0 1.720899 0.798232 0.432006 3 6 0 2.430348 0.782320 -0.707288 4 6 0 2.533422 -0.488353 -1.515139 5 6 0 3.905951 -1.199027 -1.397767 6 6 0 4.097368 -1.812808 -0.040051 7 1 0 1.226983 -0.132130 0.717768 8 1 0 1.748900 -1.190323 -1.214658 9 1 0 2.367681 -0.265504 -2.575894 10 1 0 3.937145 -1.984610 -2.164591 11 1 0 4.702929 -0.488941 -1.638947 12 1 0 3.462818 -2.678786 0.163289 13 6 0 4.736773 -1.995842 2.353768 14 1 0 4.145606 -2.913253 2.337620 15 1 0 5.733582 -2.218671 2.749318 16 1 0 4.274904 -1.316184 3.077115 17 6 0 5.643773 -0.084537 0.960647 18 1 0 5.161386 0.695463 1.559051 19 1 0 6.628411 -0.250400 1.411537 20 1 0 5.775201 0.316995 -0.043910 21 6 0 3.124829 1.975747 -1.301965 22 1 0 2.612405 2.293346 -2.217055 23 1 0 3.154427 2.831572 -0.628439 24 1 0 4.157812 1.746518 -1.588829 25 6 0 1.465235 1.942695 1.363411 26 1 0 1.752495 1.640220 2.378940 27 1 0 2.084705 2.808012 1.114724 28 6 0 -0.022231 2.361793 1.406275 29 1 0 -0.629393 1.483377 1.641748 30 1 0 -0.149261 3.056138 2.245802 31 6 0 -1.314171 2.457596 -0.757291 32 1 0 -1.611603 3.063804 -1.613894 33 6 0 -0.509824 3.036181 0.147837 34 6 0 -0.051748 4.458319 -0.035252 35 1 0 1.040880 4.539146 -0.047554 36 1 0 -0.426253 4.885602 -0.967271 37 1 0 -0.400849 5.089092 0.789952 38 6 0 -1.908161 1.081928 -0.737148 39 1 0 -1.497821 0.475644 0.075117 40 7 0 6.555920 -3.369176 -0.652259 41 1 0 6.162013 -4.112916 -1.228675 42 1 0 7.190271 -2.809624 -1.220114 43 1 0 7.075278 -3.783738 0.120378 44 1 0 5.757774 -2.745797 -0.268099 45 1 0 -1.639741 0.570933 -1.670467 46 6 0 -3.443521 1.121832 -0.605801 47 1 0 -3.701706 1.627769 0.329205 48 1 0 -3.848546 1.739368 -1.418574 49 6 0 -4.094213 -0.237894 -0.647774 50 6 0 -4.036702 -0.949700 -1.970216 51 1 0 -3.014415 -1.256803 -2.215772 52 1 0 -4.668463 -1.836450 -2.009272 53 1 0 -4.363487 -0.277903 -2.770297 54 6 0 -4.683300 -0.727965 0.455366 55 1 0 -4.703708 -0.105269 1.347473 56 6 0 -5.347883 -2.048959 0.597906 57 1 0 -5.046544 -2.546802 1.520293 58 1 0 -5.161416 -2.719568 -0.238194 59 17 0 -7.151736 -1.881855 0.720458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2905021 0.0806233 0.0703511 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.8609470679 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000057 -0.000017 -0.000117 Rot= 1.000000 -0.000021 -0.000003 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95887161 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 0.10503921D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225421 0.000049408 -0.000438927 2 6 0.000017985 0.000013818 -0.000004174 3 6 -0.000021606 0.000008095 0.000061254 4 6 -0.000000789 0.000008799 0.000020792 5 6 -0.000016498 -0.000012030 0.000043823 6 6 0.000184223 0.000087056 0.000150571 7 1 0.000015832 -0.000001030 -0.000007446 8 1 0.000009258 -0.000004714 -0.000007306 9 1 -0.000018692 -0.000001561 -0.000009324 10 1 -0.000008145 0.000009042 -0.000019137 11 1 0.000006923 0.000014621 -0.000006812 12 1 -0.000052988 0.000017100 -0.000027851 13 6 0.000059247 -0.000021327 0.000030511 14 1 -0.000182597 -0.000192782 -0.000097087 15 1 0.000395519 -0.000120288 0.000184501 16 1 -0.000141081 0.000203017 0.000190765 17 6 0.000052452 0.000022724 0.000033590 18 1 0.000036673 -0.000044719 -0.000018949 19 1 -0.000059293 0.000017630 -0.000034200 20 1 -0.000006669 0.000000525 0.000028068 21 6 0.000096314 -0.000038180 0.000014917 22 1 0.000017717 -0.000013920 -0.000001398 23 1 -0.000020762 0.000037422 -0.000000636 24 1 -0.000082921 0.000005661 0.000008598 25 6 -0.000035012 -0.000003699 0.000022156 26 1 0.000004709 -0.000001037 -0.000029329 27 1 0.000015190 -0.000000104 -0.000014144 28 6 -0.000025498 0.000002538 -0.000039676 29 1 0.000002503 -0.000012501 0.000004727 30 1 0.000021415 -0.000015629 -0.000010741 31 6 0.000010572 0.000073195 0.000005066 32 1 -0.000002022 0.000004309 0.000053221 33 6 -0.000044631 -0.000001975 -0.000080760 34 6 -0.000056827 -0.000183468 -0.000099646 35 1 0.000242484 -0.000015511 0.000028618 36 1 -0.000031760 0.000057737 -0.000135201 37 1 -0.000095187 0.000112658 0.000195169 38 6 0.000010963 0.000031073 -0.000050484 39 1 0.000012587 -0.000004420 0.000022148 40 7 -0.000665995 -0.000438240 -0.000188711 41 1 0.000002642 -0.000147022 0.000066500 42 1 0.000617299 0.000708756 -0.000557602 43 1 0.000384605 -0.000449073 0.000541661 44 1 -0.000317839 0.000289061 0.000135963 45 1 0.000006770 0.000002429 -0.000013618 46 6 -0.000025665 0.000006574 0.000004285 47 1 -0.000013605 0.000001405 0.000001896 48 1 -0.000021744 -0.000000053 -0.000003535 49 6 0.000011275 -0.000019538 -0.000027447 50 6 0.000048884 0.000098600 0.000237310 51 1 0.000250387 -0.000027270 -0.000042751 52 1 -0.000137160 -0.000207246 0.000026660 53 1 -0.000092183 0.000167306 -0.000167228 54 6 -0.000042370 -0.000027317 0.000030348 55 1 0.000001465 -0.000050453 -0.000054025 56 6 -0.000012273 -0.000015930 0.000004536 57 1 -0.000021576 0.000001868 -0.000016974 58 1 -0.000008218 0.000010529 0.000026948 59 17 -0.000048865 0.000008081 0.000030516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708756 RMS 0.000149896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17564 NET REACTION COORDINATE UP TO THIS POINT = 12.10383 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.804393 -1.327442 1.010049 2 6 0 1.721660 0.798222 0.432495 3 6 0 2.430185 0.782271 -0.707081 4 6 0 2.533248 -0.488572 -1.514507 5 6 0 3.906364 -1.197980 -1.397417 6 6 0 4.097352 -1.811980 -0.040003 7 1 0 1.228624 -0.132354 0.718857 8 1 0 1.749651 -1.191176 -1.213010 9 1 0 2.366231 -0.266450 -2.575274 10 1 0 3.938412 -1.983252 -2.164579 11 1 0 4.702890 -0.487175 -1.638222 12 1 0 3.462078 -2.677710 0.162371 13 6 0 4.739798 -1.998794 2.354157 14 1 0 4.144399 -2.914814 2.335178 15 1 0 5.738790 -2.226937 2.746821 16 1 0 4.281619 -1.318631 3.082299 17 6 0 5.644378 -0.084676 0.962155 18 1 0 5.163642 0.693779 1.563799 19 1 0 6.629992 -0.251739 1.410285 20 1 0 5.773389 0.319371 -0.041758 21 6 0 3.124396 1.975442 -1.302408 22 1 0 2.613267 2.290759 -2.218950 23 1 0 3.151766 2.832565 -0.630391 24 1 0 4.157894 1.746848 -1.587197 25 6 0 1.465487 1.943032 1.363201 26 1 0 1.752476 1.641043 2.378915 27 1 0 2.084897 2.808391 1.114358 28 6 0 -0.022155 2.361226 1.404854 29 1 0 -0.628892 1.482085 1.638715 30 1 0 -0.150294 3.054211 2.245277 31 6 0 -1.317641 2.461504 -0.756192 32 1 0 -1.617078 3.069694 -1.610471 33 6 0 -0.509924 3.037454 0.147464 34 6 0 -0.047258 4.457906 -0.036124 35 1 0 1.046886 4.531683 -0.067437 36 1 0 -0.435743 4.892156 -0.960134 37 1 0 -0.378070 5.086889 0.799444 38 6 0 -1.910288 1.085263 -0.737898 39 1 0 -1.498506 0.478415 0.073191 40 7 0 6.555637 -3.369006 -0.651953 41 1 0 6.163444 -4.111504 -1.231474 42 1 0 7.190395 -2.803359 -1.217948 43 1 0 7.076571 -3.788481 0.119650 44 1 0 5.755484 -2.746696 -0.265467 45 1 0 -1.640487 0.576713 -1.672053 46 6 0 -3.445803 1.121209 -0.606545 47 1 0 -3.705514 1.626625 0.328274 48 1 0 -3.852681 1.737460 -1.419391 49 6 0 -4.093494 -0.240234 -0.648061 50 6 0 -4.035021 -0.950483 -1.970912 51 1 0 -3.006561 -1.217728 -2.236519 52 1 0 -4.632735 -1.861078 -1.998589 53 1 0 -4.402850 -0.291423 -2.764178 54 6 0 -4.683285 -0.730385 0.454769 55 1 0 -4.704438 -0.107048 1.346300 56 6 0 -5.349221 -2.050559 0.598727 57 1 0 -5.049242 -2.547467 1.521973 58 1 0 -5.163639 -2.722655 -0.236223 59 17 0 -7.152909 -1.881070 0.720550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904121 0.0806023 0.0703301 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.6422799504 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000087 -0.000048 -0.000012 Rot= 1.000000 -0.000027 -0.000003 0.000001 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95886832 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 0.10265351D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088625 -0.000161864 0.000028078 2 6 -0.000083161 0.000036725 0.000134834 3 6 0.000097928 0.000003002 -0.000122992 4 6 -0.000002624 -0.000014276 -0.000042521 5 6 -0.000010764 0.000078769 -0.000076900 6 6 0.000318712 0.000009607 0.000425179 7 1 -0.000031141 -0.000014632 0.000016264 8 1 -0.000002393 0.000025090 -0.000006479 9 1 0.000013662 0.000000201 0.000028141 10 1 -0.000005466 0.000003844 0.000020669 11 1 -0.000021909 -0.000012450 0.000016258 12 1 0.000014088 0.000012652 0.000040023 13 6 0.000002447 0.000019779 0.000491840 14 1 0.000307698 0.000416642 0.000174406 15 1 -0.000805242 0.000163354 -0.000345437 16 1 0.000387718 -0.000604184 -0.000692765 17 6 0.000019552 0.000006730 -0.000077000 18 1 0.000007552 -0.000025587 -0.000014650 19 1 -0.000012624 -0.000001812 -0.000018486 20 1 -0.000004587 -0.000004715 0.000062651 21 6 -0.000032500 0.000018120 0.000009773 22 1 -0.000001835 0.000015319 -0.000029135 23 1 -0.000001407 0.000001547 -0.000003861 24 1 0.000040827 -0.000005585 -0.000003592 25 6 0.000010584 -0.000003780 -0.000005975 26 1 -0.000011951 0.000005713 -0.000010484 27 1 -0.000007825 -0.000015048 0.000004324 28 6 0.000013908 -0.000038359 0.000008634 29 1 -0.000002363 0.000004659 0.000003027 30 1 -0.000004815 0.000021992 0.000006547 31 6 -0.000056966 -0.000004990 0.000034974 32 1 -0.000011109 0.000021549 -0.000073773 33 6 0.000023519 -0.000008359 0.000073640 34 6 0.000293715 0.000419669 0.000034347 35 1 -0.000638039 0.000021099 0.000048105 36 1 0.000224865 -0.000117433 0.000344422 37 1 0.000138161 -0.000258600 -0.000449687 38 6 -0.000054455 0.000044196 0.000016900 39 1 0.000005253 -0.000014671 0.000023206 40 7 0.000849701 0.000263508 0.000120865 41 1 0.000040633 0.000137182 -0.000030611 42 1 -0.000658219 -0.000699455 0.000612190 43 1 -0.000451593 0.000499941 -0.000670992 44 1 0.000225830 -0.000184933 -0.000046421 45 1 0.000008286 -0.000031000 -0.000030989 46 6 -0.000002468 -0.000019279 -0.000026717 47 1 -0.000004739 0.000017404 0.000019948 48 1 0.000002061 0.000007854 -0.000018460 49 6 0.000001704 -0.000044402 -0.000026755 50 6 -0.000034982 0.000030097 0.000118945 51 1 0.000141258 -0.000038867 -0.000021965 52 1 -0.000091927 -0.000083497 0.000026947 53 1 -0.000040730 0.000104625 -0.000107146 54 6 0.000010873 -0.000013287 0.000004167 55 1 0.000001441 0.000011664 0.000000941 56 6 -0.000010612 -0.000003655 0.000013980 57 1 0.000021824 -0.000005144 0.000016937 58 1 0.000012271 -0.000020493 -0.000029649 59 17 -0.000049002 0.000027823 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849701 RMS 0.000200477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18192 NET REACTION COORDINATE UP TO THIS POINT = 12.28575 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.806124 -1.328605 1.010257 2 6 0 1.720636 0.798589 0.432132 3 6 0 2.430606 0.782424 -0.706888 4 6 0 2.534289 -0.488623 -1.513962 5 6 0 3.907452 -1.197889 -1.396761 6 6 0 4.100185 -1.813150 -0.039506 7 1 0 1.226950 -0.131852 0.718036 8 1 0 1.750415 -1.190967 -1.212845 9 1 0 2.367801 -0.266511 -2.574720 10 1 0 3.939525 -1.982735 -2.164311 11 1 0 4.703673 -0.486822 -1.637427 12 1 0 3.465208 -2.679113 0.162718 13 6 0 4.741132 -2.000407 2.353387 14 1 0 4.150877 -2.918255 2.335544 15 1 0 5.737512 -2.222742 2.748261 16 1 0 4.278510 -1.323178 3.076599 17 6 0 5.644838 -0.085007 0.963011 18 1 0 5.164305 0.691976 1.566517 19 1 0 6.631149 -0.251814 1.409525 20 1 0 5.772088 0.320747 -0.040189 21 6 0 3.125089 1.975521 -1.302155 22 1 0 2.615754 2.289259 -2.220548 23 1 0 3.150039 2.833634 -0.631115 24 1 0 4.159661 1.747478 -1.584318 25 6 0 1.464617 1.943238 1.362926 26 1 0 1.751307 1.640830 2.378530 27 1 0 2.084873 2.807992 1.114372 28 6 0 -0.022648 2.362867 1.404995 29 1 0 -0.630178 1.484762 1.640475 30 1 0 -0.149339 3.057237 2.244580 31 6 0 -1.318506 2.462132 -0.756200 32 1 0 -1.616877 3.069258 -1.611854 33 6 0 -0.510131 3.038210 0.146936 34 6 0 -0.047172 4.458761 -0.035802 35 1 0 1.045034 4.536051 -0.038775 36 1 0 -0.411911 4.886480 -0.970596 37 1 0 -0.400540 5.091126 0.785417 38 6 0 -1.911798 1.086045 -0.735903 39 1 0 -1.502515 0.481662 0.078361 40 7 0 6.557348 -3.370124 -0.652696 41 1 0 6.167115 -4.094456 -1.255100 42 1 0 7.206267 -2.800437 -1.194939 43 1 0 7.060925 -3.810539 0.116332 44 1 0 5.758211 -2.747656 -0.265442 45 1 0 -1.638751 0.574612 -1.667665 46 6 0 -3.447788 1.121256 -0.609441 47 1 0 -3.710937 1.629153 0.323208 48 1 0 -3.852723 1.734849 -1.425389 49 6 0 -4.094349 -0.241065 -0.649173 50 6 0 -4.038578 -0.950560 -1.972298 51 1 0 -3.006579 -1.192179 -2.253734 52 1 0 -4.614810 -1.876558 -1.990582 53 1 0 -4.435256 -0.299585 -2.760487 54 6 0 -4.682707 -0.730973 0.454621 55 1 0 -4.702927 -0.106883 1.345706 56 6 0 -5.349174 -2.050807 0.600503 57 1 0 -5.049975 -2.546095 1.524908 58 1 0 -5.163508 -2.724644 -0.233057 59 17 0 -7.153068 -1.880550 0.720875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2902963 0.0805732 0.0703024 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4455260460 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000029 0.000012 -0.000010 Rot= 1.000000 -0.000017 0.000009 -0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95886634 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 0.10333745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247557 -0.000006981 0.000120002 2 6 0.000061159 -0.000032738 -0.000108985 3 6 -0.000080428 -0.000004203 0.000101335 4 6 0.000024354 -0.000000594 0.000066268 5 6 0.000075981 -0.000074839 0.000106609 6 6 -0.000379268 0.000001334 -0.000480995 7 1 0.000008230 0.000003257 -0.000011322 8 1 -0.000009708 -0.000031319 0.000014551 9 1 0.000003119 0.000000189 -0.000035297 10 1 0.000008724 -0.000006196 -0.000000786 11 1 0.000024176 0.000008362 -0.000012831 12 1 0.000032193 -0.000038394 -0.000000362 13 6 -0.000159626 -0.000146343 -0.000794102 14 1 -0.000205639 -0.000266361 -0.000119794 15 1 0.000831764 -0.000165892 0.000282652 16 1 -0.000454460 0.000672024 0.000822817 17 6 0.000021073 -0.000049809 0.000080510 18 1 -0.000019049 0.000030298 0.000030577 19 1 0.000039241 -0.000005539 0.000009218 20 1 -0.000002753 0.000017732 -0.000075059 21 6 0.000023898 0.000067022 -0.000049334 22 1 0.000063937 -0.000038672 0.000121047 23 1 0.000000803 -0.000058793 -0.000064695 24 1 -0.000084167 0.000031292 0.000032488 25 6 -0.000028036 0.000011923 -0.000008218 26 1 0.000004671 -0.000003121 0.000035310 27 1 0.000003752 0.000029584 -0.000000057 28 6 0.000002082 0.000040513 -0.000001544 29 1 -0.000009802 -0.000008261 0.000005952 30 1 -0.000005164 -0.000007891 -0.000000672 31 6 0.000013634 0.000026601 0.000006329 32 1 0.000029529 -0.000030954 0.000042614 33 6 -0.000033001 -0.000024122 -0.000048075 34 6 -0.000177178 -0.000549395 0.000076685 35 1 0.000695615 0.000020297 -0.000024519 36 1 -0.000308283 0.000129481 -0.000584021 37 1 -0.000256843 0.000412861 0.000553910 38 6 0.000003409 -0.000011266 0.000025384 39 1 -0.000004208 0.000002404 -0.000022849 40 7 -0.000288569 0.000458696 -0.000115678 41 1 -0.000181354 -0.000268545 -0.000163649 42 1 0.000221635 0.000218597 -0.000216631 43 1 0.000225307 -0.000294381 0.000505124 44 1 0.000026425 -0.000101651 -0.000048031 45 1 -0.000002518 0.000014801 0.000028828 46 6 -0.000043137 0.000022874 -0.000043506 47 1 0.000020325 -0.000026129 -0.000041920 48 1 0.000026102 -0.000016331 0.000036822 49 6 0.000000442 0.000012535 -0.000015795 50 6 -0.000016896 -0.000231502 -0.000632569 51 1 -0.000771289 0.000105629 0.000159399 52 1 0.000389033 0.000631558 -0.000076540 53 1 0.000330631 -0.000521153 0.000525228 54 6 0.000015047 -0.000006287 0.000004632 55 1 -0.000000607 -0.000006997 -0.000015037 56 6 0.000017470 0.000016421 0.000041412 57 1 0.000003717 0.000010953 -0.000003043 58 1 0.000008815 0.000005536 -0.000012226 59 17 0.000018131 0.000031883 -0.000007562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831764 RMS 0.000221182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17761 NET REACTION COORDINATE UP TO THIS POINT = 12.46336 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.806063 -1.329461 1.009587 2 6 0 1.720085 0.798484 0.432452 3 6 0 2.430143 0.782325 -0.706354 4 6 0 2.533999 -0.488431 -1.513937 5 6 0 3.907221 -1.197926 -1.397011 6 6 0 4.098602 -1.813159 -0.040145 7 1 0 1.226259 -0.131887 0.718175 8 1 0 1.750252 -1.191149 -1.213157 9 1 0 2.367589 -0.265928 -2.574717 10 1 0 3.939232 -1.982575 -2.164802 11 1 0 4.703717 -0.486978 -1.637321 12 1 0 3.463705 -2.679207 0.161913 13 6 0 4.741934 -2.001331 2.352687 14 1 0 4.146390 -2.916965 2.334248 15 1 0 5.741477 -2.230024 2.743828 16 1 0 4.285259 -1.321432 3.082188 17 6 0 5.646460 -0.086865 0.962360 18 1 0 5.167613 0.690413 1.567401 19 1 0 6.633462 -0.255410 1.407483 20 1 0 5.772697 0.319761 -0.040999 21 6 0 3.124371 1.975573 -1.301489 22 1 0 2.613922 2.289665 -2.218767 23 1 0 3.150130 2.833654 -0.630342 24 1 0 4.158230 1.747606 -1.585001 25 6 0 1.464962 1.943352 1.363511 26 1 0 1.752753 1.641025 2.378942 27 1 0 2.085404 2.807830 1.114100 28 6 0 -0.021897 2.364544 1.407614 29 1 0 -0.629965 1.487638 1.646438 30 1 0 -0.146003 3.061076 2.245786 31 6 0 -1.315751 2.457433 -0.755240 32 1 0 -1.612570 3.062131 -1.613073 33 6 0 -0.510109 3.036841 0.148264 34 6 0 -0.052873 4.459215 -0.035807 35 1 0 1.039828 4.546090 -0.009060 36 1 0 -0.396668 4.873637 -0.986334 37 1 0 -0.435286 5.097955 0.769727 38 6 0 -1.910187 1.081908 -0.731929 39 1 0 -1.506610 0.480995 0.087853 40 7 0 6.559403 -3.367884 -0.651956 41 1 0 6.171193 -4.089130 -1.260067 42 1 0 7.212016 -2.795751 -1.188081 43 1 0 7.058181 -3.814221 0.118114 44 1 0 5.758720 -2.747444 -0.265642 45 1 0 -1.632947 0.565043 -1.659615 46 6 0 -3.446914 1.120879 -0.613908 47 1 0 -3.713632 1.632797 0.315588 48 1 0 -3.846091 1.732412 -1.434206 49 6 0 -4.095883 -0.240224 -0.651768 50 6 0 -4.045683 -0.950201 -1.974983 51 1 0 -3.018486 -1.205419 -2.254044 52 1 0 -4.633357 -1.866739 -1.995609 53 1 0 -4.430893 -0.295496 -2.762874 54 6 0 -4.681010 -0.729338 0.454099 55 1 0 -4.698044 -0.104982 1.345047 56 6 0 -5.347402 -2.048919 0.602079 57 1 0 -5.048691 -2.542318 1.527701 58 1 0 -5.160797 -2.724234 -0.230164 59 17 0 -7.151480 -1.878909 0.720649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904070 0.0805687 0.0703104 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.4238639415 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000073 -0.000014 0.000019 Rot= 1.000000 -0.000003 0.000011 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) = -1298.95886640 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 0.10635979D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000536 0.000089649 -0.000000272 2 6 -0.000050778 0.000016689 0.000069683 3 6 0.000012145 -0.000002479 -0.000007745 4 6 0.000002815 -0.000012407 -0.000026348 5 6 -0.000057425 0.000039365 -0.000057927 6 6 0.000150442 0.000019330 0.000124720 7 1 -0.000011497 -0.000006675 0.000019457 8 1 0.000001477 0.000006871 0.000005497 9 1 -0.000004631 -0.000000715 0.000023105 10 1 -0.000007742 0.000009413 0.000008825 11 1 -0.000011457 -0.000003927 0.000008460 12 1 -0.000015162 0.000017692 0.000017446 13 6 0.000225859 0.000031515 0.000920874 14 1 0.000206099 0.000286835 0.000134780 15 1 -0.000839935 0.000137052 -0.000286292 16 1 0.000401412 -0.000638118 -0.000758177 17 6 0.000035181 0.000122106 -0.000047620 18 1 0.000083280 -0.000119816 -0.000085700 19 1 -0.000145412 0.000025122 -0.000073027 20 1 0.000006234 -0.000049642 0.000146965 21 6 -0.000079450 0.000132732 0.000116997 22 1 -0.000011983 0.000027606 -0.000068291 23 1 -0.000003129 -0.000116503 -0.000065116 24 1 0.000117283 -0.000019545 -0.000014378 25 6 0.000019987 0.000003570 0.000021367 26 1 -0.000010726 0.000008187 -0.000022063 27 1 -0.000017190 -0.000019388 0.000007356 28 6 -0.000017772 0.000006329 -0.000000225 29 1 0.000006667 0.000010385 -0.000014132 30 1 -0.000013440 0.000002723 -0.000010256 31 6 0.000073524 0.000000275 0.000046771 32 1 0.000002406 -0.000005795 0.000001833 33 6 -0.000033552 0.000008161 -0.000035402 34 6 0.000009477 0.000306363 -0.000131227 35 1 -0.000368827 -0.000025978 -0.000090386 36 1 0.000130702 -0.000071331 0.000432389 37 1 0.000192515 -0.000265738 -0.000257000 38 6 0.000030336 -0.000066547 0.000005880 39 1 -0.000026058 0.000037797 -0.000075937 40 7 0.000108451 -0.000171881 0.000083311 41 1 -0.000012904 0.000022154 -0.000049010 42 1 -0.000019595 -0.000051755 0.000055323 43 1 -0.000094332 0.000185393 -0.000136963 44 1 0.000027217 0.000037877 0.000016580 45 1 -0.000038954 0.000045595 0.000065548 46 6 0.000003180 0.000040999 0.000001039 47 1 0.000037878 -0.000041604 -0.000065089 48 1 0.000024111 -0.000029284 0.000065287 49 6 -0.000053231 -0.000007895 0.000013058 50 6 -0.000104902 0.000242910 0.000400900 51 1 0.000580805 -0.000125065 -0.000076441 52 1 -0.000294681 -0.000457423 0.000052161 53 1 -0.000176481 0.000339619 -0.000358508 54 6 0.000023302 0.000012007 -0.000036833 55 1 -0.000006970 -0.000001684 -0.000007405 56 6 0.000022555 -0.000015156 0.000016453 57 1 -0.000006761 0.000014430 -0.000045242 58 1 -0.000003008 0.000020054 0.000013105 59 17 0.000002109 0.000019546 0.000007837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920874 RMS 0.000171649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17190 NET REACTION COORDINATE UP TO THIS POINT = 12.63526 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.809160 -1.331262 1.010219 2 6 0 1.719494 0.799299 0.434534 3 6 0 2.430266 0.782672 -0.703851 4 6 0 2.533956 -0.488286 -1.511140 5 6 0 3.907599 -1.197026 -1.395612 6 6 0 4.100983 -1.813502 -0.039236 7 1 0 1.225457 -0.130958 0.720361 8 1 0 1.750746 -1.191196 -1.209383 9 1 0 2.366249 -0.266009 -2.571770 10 1 0 3.939494 -1.981170 -2.163930 11 1 0 4.703402 -0.485386 -1.636125 12 1 0 3.466068 -2.679577 0.162784 13 6 0 4.745584 -2.004955 2.352773 14 1 0 4.151734 -2.920940 2.334380 15 1 0 5.743120 -2.231989 2.744602 16 1 0 4.287373 -1.326851 3.079606 17 6 0 5.649337 -0.088570 0.963240 18 1 0 5.170373 0.688673 1.567948 19 1 0 6.636037 -0.256989 1.408608 20 1 0 5.776084 0.317793 -0.039973 21 6 0 3.125387 1.975650 -1.298646 22 1 0 2.615845 2.290539 -2.216414 23 1 0 3.151569 2.833192 -0.626998 24 1 0 4.159546 1.746918 -1.581430 25 6 0 1.462788 1.944533 1.364599 26 1 0 1.749270 1.642983 2.380597 27 1 0 2.082692 2.809493 1.115627 28 6 0 -0.024671 2.363755 1.405845 29 1 0 -0.631980 1.485752 1.642467 30 1 0 -0.151764 3.059333 2.244338 31 6 0 -1.317187 2.457831 -0.757623 32 1 0 -1.614337 3.063282 -1.614817 33 6 0 -0.511764 3.036655 0.146364 34 6 0 -0.052385 4.458202 -0.037764 35 1 0 1.040236 4.539171 -0.039321 36 1 0 -0.417748 4.882670 -0.974426 37 1 0 -0.409553 5.091281 0.782066 38 6 0 -1.911240 1.082145 -0.735893 39 1 0 -1.504917 0.478973 0.080813 40 7 0 6.561454 -3.366205 -0.655281 41 1 0 6.170956 -4.099024 -1.247289 42 1 0 7.202223 -2.797694 -1.208444 43 1 0 7.073694 -3.796772 0.114191 44 1 0 5.761116 -2.745939 -0.267517 45 1 0 -1.637238 0.567898 -1.665950 46 6 0 -3.447458 1.121205 -0.612828 47 1 0 -3.710954 1.630829 0.318805 48 1 0 -3.849050 1.734984 -1.430218 49 6 0 -4.096995 -0.239434 -0.652096 50 6 0 -4.044360 -0.950044 -1.974935 51 1 0 -3.017796 -1.221988 -2.242655 52 1 0 -4.646433 -1.857746 -2.001024 53 1 0 -4.410809 -0.289636 -2.767552 54 6 0 -4.682974 -0.728979 0.453070 55 1 0 -4.700587 -0.105290 1.344416 56 6 0 -5.349318 -2.048663 0.599614 57 1 0 -5.048852 -2.544266 1.523418 58 1 0 -5.164553 -2.722074 -0.234472 59 17 0 -7.152865 -1.878097 0.722234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904545 0.0805265 0.0702782 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.3204631512 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000103 -0.000055 -0.000094 Rot= 1.000000 -0.000050 0.000007 0.000008 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95887963 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10567842D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191576 0.000010174 0.000175123 2 6 -0.000000038 -0.000003368 0.000015860 3 6 -0.000003758 0.000003985 0.000005162 4 6 0.000005593 -0.000002177 0.000007443 5 6 0.000016729 -0.000033210 0.000046341 6 6 -0.000220809 -0.000070656 -0.000250660 7 1 -0.000000639 0.000000508 0.000004112 8 1 0.000011382 0.000004686 0.000001269 9 1 0.000006952 -0.000007804 0.000019382 10 1 0.000000403 0.000006716 0.000010646 11 1 0.000002641 -0.000006492 0.000005825 12 1 0.000010389 -0.000002219 -0.000027449 13 6 -0.000091250 -0.000033110 -0.000356150 14 1 -0.000047080 -0.000046576 -0.000037907 15 1 0.000297748 -0.000049577 0.000077009 16 1 -0.000166576 0.000229002 0.000315979 17 6 0.000043366 0.000025089 0.000060015 18 1 0.000029111 -0.000044143 -0.000030980 19 1 -0.000033266 0.000013698 -0.000018964 20 1 -0.000011202 -0.000004701 0.000036022 21 6 0.000023691 0.000038310 -0.000017321 22 1 0.000039754 -0.000025148 0.000062731 23 1 -0.000010379 -0.000037435 -0.000043489 24 1 -0.000038808 0.000025093 0.000009712 25 6 -0.000008002 0.000002196 0.000011819 26 1 -0.000006606 0.000004247 -0.000013878 27 1 -0.000010240 -0.000010957 0.000001901 28 6 -0.000011768 0.000003359 -0.000012019 29 1 0.000000793 -0.000001260 -0.000001583 30 1 -0.000005419 -0.000004652 -0.000001125 31 6 0.000020909 0.000016826 -0.000002459 32 1 0.000004298 -0.000002089 0.000013400 33 6 -0.000013523 -0.000020527 -0.000029578 34 6 -0.000022079 -0.000250380 0.000013455 35 1 0.000255261 -0.000007263 -0.000010855 36 1 -0.000119596 0.000074842 -0.000262600 37 1 -0.000104901 0.000186257 0.000259305 38 6 0.000012487 -0.000022477 -0.000029383 39 1 -0.000018605 0.000025341 -0.000041380 40 7 -0.000210160 0.000078691 0.000070087 41 1 -0.000145033 -0.000214993 -0.000185073 42 1 0.000205566 0.000190319 -0.000135609 43 1 0.000116778 -0.000044011 0.000212403 44 1 0.000041560 -0.000011479 0.000004101 45 1 -0.000020467 0.000039872 0.000051577 46 6 -0.000015894 0.000033120 0.000025376 47 1 0.000018517 -0.000028542 -0.000050303 48 1 0.000014690 -0.000020012 0.000036309 49 6 -0.000035921 -0.000014812 0.000037066 50 6 -0.000034178 0.000028804 0.000156011 51 1 0.000235485 -0.000053299 -0.000043675 52 1 -0.000089399 -0.000138443 0.000015694 53 1 -0.000074339 0.000146831 -0.000134676 54 6 0.000007757 0.000010393 -0.000031434 55 1 -0.000004364 0.000015473 0.000013652 56 6 0.000005583 0.000011539 0.000000362 57 1 0.000012604 0.000000397 0.000000919 58 1 0.000008429 -0.000024034 -0.000025846 59 17 -0.000065751 0.000010080 0.000018330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356150 RMS 0.000091216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16897 NET REACTION COORDINATE UP TO THIS POINT = 12.80423 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.809927 -1.331720 1.010559 2 6 0 1.719844 0.799076 0.434668 3 6 0 2.430907 0.782820 -0.703512 4 6 0 2.534552 -0.487915 -1.511125 5 6 0 3.907684 -1.197487 -1.395102 6 6 0 4.099030 -1.813201 -0.038824 7 1 0 1.225968 -0.131370 0.720134 8 1 0 1.751041 -1.190596 -1.209774 9 1 0 2.367417 -0.265424 -2.571708 10 1 0 3.939398 -1.981820 -2.163184 11 1 0 4.704182 -0.486439 -1.635091 12 1 0 3.464019 -2.679053 0.163339 13 6 0 4.745914 -2.003410 2.353171 14 1 0 4.150757 -2.918777 2.335818 15 1 0 5.746167 -2.232514 2.742508 16 1 0 4.290252 -1.323857 3.084376 17 6 0 5.651330 -0.089772 0.963287 18 1 0 5.172777 0.687574 1.568256 19 1 0 6.638179 -0.258514 1.408246 20 1 0 5.777639 0.316948 -0.039891 21 6 0 3.125900 1.976012 -1.297849 22 1 0 2.617035 2.289966 -2.216005 23 1 0 3.150334 2.833885 -0.626481 24 1 0 4.160528 1.748431 -1.579362 25 6 0 1.461610 1.943807 1.364860 26 1 0 1.746854 1.641893 2.381015 27 1 0 2.081061 2.809412 1.117264 28 6 0 -0.026311 2.361146 1.404036 29 1 0 -0.633057 1.481617 1.636270 30 1 0 -0.156562 3.053652 2.244502 31 6 0 -1.320226 2.462501 -0.757868 32 1 0 -1.618594 3.071018 -1.612368 33 6 0 -0.512393 3.037670 0.146250 34 6 0 -0.047419 4.457427 -0.038118 35 1 0 1.046831 4.528951 -0.071833 36 1 0 -0.436816 4.891817 -0.962235 37 1 0 -0.375337 5.088035 0.797844 38 6 0 -1.913000 1.086303 -0.740887 39 1 0 -1.500745 0.478500 0.069150 40 7 0 6.560768 -3.366351 -0.655903 41 1 0 6.166784 -4.118567 -1.223808 42 1 0 7.188273 -2.805330 -1.233667 43 1 0 7.089006 -3.772673 0.117702 44 1 0 5.761496 -2.745305 -0.270309 45 1 0 -1.643191 0.579280 -1.675815 46 6 0 -3.448507 1.121201 -0.609318 47 1 0 -3.708279 1.626345 0.325643 48 1 0 -3.856102 1.737312 -1.421933 49 6 0 -4.095486 -0.240734 -0.650442 50 6 0 -4.037946 -0.950726 -1.973426 51 1 0 -3.008424 -1.211515 -2.243179 52 1 0 -4.630417 -1.865018 -1.998770 53 1 0 -4.412908 -0.293132 -2.765163 54 6 0 -4.684487 -0.730526 0.452965 55 1 0 -4.705255 -0.106595 1.344212 56 6 0 -5.351182 -2.050193 0.597979 57 1 0 -5.050323 -2.547327 1.520911 58 1 0 -5.167580 -2.722609 -0.237308 59 17 0 -7.154545 -1.878282 0.722426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904266 0.0805163 0.0702656 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1893.2059427692 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000141 -0.000017 -0.000033 Rot= 1.000000 -0.000020 0.000000 0.000008 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95886392 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10290231D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704313 0.000109537 -0.000758817 2 6 -0.000001882 -0.000015096 0.000001040 3 6 0.000003233 -0.000009945 0.000013409 4 6 0.000011936 0.000005374 -0.000026352 5 6 -0.000081166 0.000108557 -0.000099115 6 6 0.000813517 0.000179092 0.000834292 7 1 -0.000003098 -0.000012218 -0.000003381 8 1 -0.000017487 -0.000007412 -0.000005899 9 1 -0.000020077 0.000016107 -0.000031651 10 1 -0.000007806 -0.000003394 -0.000025168 11 1 -0.000009921 0.000003826 -0.000005427 12 1 -0.000067270 0.000031258 0.000042696 13 6 0.000485861 0.000166782 0.001365805 14 1 0.000020875 0.000048460 0.000051845 15 1 -0.000909143 0.000130399 -0.000183180 16 1 0.000556955 -0.000752612 -0.001042802 17 6 -0.000049201 0.000078429 -0.000099235 18 1 0.000055631 -0.000050039 -0.000031749 19 1 -0.000058072 -0.000019174 -0.000033608 20 1 0.000025382 -0.000024583 0.000055280 21 6 -0.000008245 0.000084968 0.000122390 22 1 -0.000014952 0.000036339 -0.000092794 23 1 0.000006475 -0.000068270 -0.000042553 24 1 0.000030588 -0.000020054 -0.000001502 25 6 -0.000008777 -0.000011259 -0.000001979 26 1 0.000014342 -0.000011260 0.000019765 27 1 0.000012960 0.000014415 -0.000007782 28 6 0.000007671 -0.000032474 -0.000012978 29 1 -0.000001705 -0.000015360 0.000018573 30 1 0.000014464 0.000032406 0.000024587 31 6 -0.000046518 0.000032202 -0.000001700 32 1 -0.000002385 0.000006426 -0.000033662 33 6 0.000013172 0.000069129 0.000012390 34 6 0.000120529 0.000589862 -0.000098318 35 1 -0.000656888 0.000024726 0.000066467 36 1 0.000331502 -0.000195165 0.000624518 37 1 0.000180531 -0.000434611 -0.000624850 38 6 -0.000065915 0.000052705 -0.000012815 39 1 0.000011722 -0.000039026 0.000067980 40 7 0.000566446 -0.000994292 -0.000431495 41 1 0.000543105 0.000830351 0.000635704 42 1 -0.000461258 -0.000423335 0.000439590 43 1 -0.000370183 0.000292871 -0.000773188 44 1 -0.000251052 0.000246854 0.000130433 45 1 0.000021666 -0.000067685 -0.000046294 46 6 0.000000783 -0.000008926 0.000000114 47 1 -0.000010172 0.000018589 0.000009570 48 1 0.000015273 -0.000004597 -0.000019707 49 6 0.000032791 0.000035253 -0.000007148 50 6 0.000084054 0.000088361 -0.000064305 51 1 -0.000164647 0.000004907 0.000043993 52 1 -0.000008487 0.000023808 -0.000006808 53 1 0.000045475 -0.000095923 0.000050664 54 6 -0.000010550 -0.000001997 0.000032366 55 1 0.000017433 -0.000038635 -0.000047260 56 6 -0.000001671 -0.000038161 0.000000939 57 1 -0.000008052 0.000011793 -0.000026520 58 1 -0.000004808 0.000030696 0.000033188 59 17 -0.000018672 -0.000008982 0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365805 RMS 0.000281897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19018 NET REACTION COORDINATE UP TO THIS POINT = 12.99441 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.813213 -1.331479 1.012333 2 6 0 1.718821 0.798952 0.435131 3 6 0 2.432073 0.783020 -0.701786 4 6 0 2.537563 -0.487531 -1.509424 5 6 0 3.911363 -1.195607 -1.392945 6 6 0 4.104661 -1.812726 -0.036821 7 1 0 1.224602 -0.131620 0.719563 8 1 0 1.754457 -1.190982 -1.208841 9 1 0 2.370814 -0.264871 -2.570100 10 1 0 3.943971 -1.979441 -2.161587 11 1 0 4.707077 -0.483621 -1.632746 12 1 0 3.468563 -2.677991 0.165041 13 6 0 4.750183 -2.006600 2.354410 14 1 0 4.153172 -2.920869 2.335298 15 1 0 5.747652 -2.237391 2.744581 16 1 0 4.295288 -1.327794 3.082737 17 6 0 5.654428 -0.089498 0.965836 18 1 0 5.176612 0.687668 1.571300 19 1 0 6.641075 -0.259254 1.410588 20 1 0 5.781258 0.317440 -0.037048 21 6 0 3.127863 1.976543 -1.294670 22 1 0 2.619696 2.291883 -2.212980 23 1 0 3.152683 2.833529 -0.622368 24 1 0 4.162533 1.748518 -1.575995 25 6 0 1.459203 1.943679 1.364965 26 1 0 1.743072 1.641680 2.381513 27 1 0 2.079344 2.809029 1.118154 28 6 0 -0.028610 2.361837 1.402401 29 1 0 -0.636010 1.482971 1.635381 30 1 0 -0.158817 3.055421 2.242019 31 6 0 -1.320518 2.461711 -0.760813 32 1 0 -1.617685 3.069366 -1.616320 33 6 0 -0.513386 3.037399 0.143518 34 6 0 -0.049500 4.457527 -0.039781 35 1 0 1.043683 4.532513 -0.055610 36 1 0 -0.424658 4.887910 -0.970138 37 1 0 -0.392579 5.089047 0.787594 38 6 0 -1.914547 1.085987 -0.742206 39 1 0 -1.502619 0.478796 0.068565 40 7 0 6.559056 -3.369539 -0.662532 41 1 0 6.163264 -4.113374 -1.237071 42 1 0 7.186977 -2.804654 -1.234752 43 1 0 7.087566 -3.784797 0.104525 44 1 0 5.761435 -2.747967 -0.270173 45 1 0 -1.645813 0.577150 -1.676565 46 6 0 -3.449961 1.122400 -0.609805 47 1 0 -3.708919 1.628153 0.325124 48 1 0 -3.857382 1.738471 -1.422623 49 6 0 -4.097783 -0.239110 -0.650612 50 6 0 -4.039223 -0.950671 -1.972910 51 1 0 -3.012384 -1.233393 -2.230315 52 1 0 -4.650335 -1.852531 -2.004457 53 1 0 -4.391218 -0.286549 -2.769576 54 6 0 -4.686980 -0.728822 0.452703 55 1 0 -4.707745 -0.105133 1.344077 56 6 0 -5.352797 -2.049045 0.597270 57 1 0 -5.050602 -2.546758 1.519471 58 1 0 -5.169340 -2.720616 -0.238724 59 17 0 -7.156212 -1.878719 0.723536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2903428 0.0804594 0.0702181 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9434089020 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000039 -0.000031 -0.000077 Rot= 1.000000 -0.000050 0.000014 0.000020 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888113 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10592734D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000530031 0.000024319 0.000575312 2 6 0.000037923 0.000003229 -0.000068481 3 6 -0.000032823 -0.000002066 0.000079471 4 6 0.000014832 0.000006691 0.000018380 5 6 0.000050579 -0.000032629 0.000010356 6 6 -0.000515388 -0.000163286 -0.000581199 7 1 -0.000003050 -0.000011393 0.000002328 8 1 -0.000013117 -0.000017317 0.000010587 9 1 0.000003614 -0.000004624 -0.000002233 10 1 0.000006956 0.000000793 -0.000002501 11 1 -0.000001966 -0.000002404 -0.000000996 12 1 0.000039130 -0.000017592 -0.000024261 13 6 -0.000220610 -0.000095640 -0.000409066 14 1 0.000083450 0.000115609 0.000029497 15 1 0.000226735 -0.000022528 -0.000001040 16 1 -0.000170259 0.000176925 0.000309740 17 6 0.000058453 -0.000047184 0.000047752 18 1 -0.000022296 0.000014749 0.000018258 19 1 0.000014580 0.000009514 0.000002589 20 1 -0.000013580 0.000010645 -0.000012398 21 6 0.000014300 0.000014291 -0.000015565 22 1 0.000022107 -0.000008061 0.000029721 23 1 -0.000007636 0.000001624 -0.000014698 24 1 -0.000020030 0.000002152 0.000014985 25 6 -0.000013370 -0.000007811 -0.000003574 26 1 0.000001039 0.000000816 0.000006348 27 1 0.000003409 0.000012250 -0.000000453 28 6 0.000025472 -0.000019710 0.000006526 29 1 -0.000005869 -0.000016038 0.000008020 30 1 0.000001818 0.000021381 0.000023498 31 6 -0.000047359 -0.000046862 -0.000046989 32 1 -0.000008394 0.000014720 -0.000039244 33 6 0.000025128 0.000006480 0.000028794 34 6 -0.000010383 -0.000078729 0.000022627 35 1 0.000112416 0.000020949 0.000019050 36 1 -0.000049518 0.000020043 -0.000118780 37 1 -0.000051964 0.000087317 0.000091662 38 6 -0.000028592 0.000003436 -0.000013223 39 1 0.000004118 -0.000018082 0.000023320 40 7 0.000011773 0.000559702 0.000090108 41 1 -0.000105502 -0.000210046 -0.000135335 42 1 -0.000090127 -0.000073080 0.000030261 43 1 0.000013178 -0.000086528 0.000108059 44 1 0.000146422 -0.000162218 -0.000107351 45 1 0.000008199 -0.000018819 -0.000017895 46 6 -0.000016744 0.000003916 -0.000019689 47 1 -0.000002737 -0.000012648 -0.000016004 48 1 0.000022588 -0.000019635 0.000028096 49 6 0.000019104 0.000034291 -0.000029131 50 6 0.000017159 0.000037273 -0.000047873 51 1 -0.000076120 0.000022266 0.000020170 52 1 0.000023750 0.000039024 0.000007520 53 1 0.000033089 -0.000071260 0.000061847 54 6 -0.000024738 -0.000004385 0.000028559 55 1 -0.000001946 -0.000027136 -0.000031982 56 6 -0.000002027 -0.000008776 0.000001203 57 1 -0.000013945 0.000015605 -0.000028730 58 1 -0.000003206 0.000028404 0.000025789 59 17 0.000001943 -0.000001930 0.000008261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581199 RMS 0.000114601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16119 NET REACTION COORDINATE UP TO THIS POINT = 13.15560 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.816105 -1.333591 1.012617 2 6 0 1.717755 0.798919 0.434771 3 6 0 2.431777 0.783429 -0.701493 4 6 0 2.537416 -0.486518 -1.510164 5 6 0 3.911219 -1.194419 -1.393243 6 6 0 4.100910 -1.811264 -0.037433 7 1 0 1.223006 -0.131634 0.718463 8 1 0 1.754452 -1.190453 -1.210137 9 1 0 2.371050 -0.263244 -2.570728 10 1 0 3.944998 -1.977798 -2.162335 11 1 0 4.707233 -0.482089 -1.631185 12 1 0 3.464579 -2.676241 0.164080 13 6 0 4.751204 -2.005681 2.354341 14 1 0 4.155686 -2.919560 2.339018 15 1 0 5.751135 -2.236533 2.741238 16 1 0 4.298188 -1.326549 3.086517 17 6 0 5.658743 -0.092334 0.966449 18 1 0 5.180843 0.684339 1.573049 19 1 0 6.645814 -0.261958 1.410465 20 1 0 5.784403 0.316076 -0.036126 21 6 0 3.128812 1.976873 -1.293226 22 1 0 2.621739 2.292876 -2.212028 23 1 0 3.153033 2.833637 -0.620502 24 1 0 4.164001 1.748401 -1.573334 25 6 0 1.458818 1.943248 1.365291 26 1 0 1.742676 1.640625 2.381640 27 1 0 2.079821 2.808046 1.118744 28 6 0 -0.028457 2.363541 1.403692 29 1 0 -0.636910 1.486297 1.640067 30 1 0 -0.156229 3.059862 2.241515 31 6 0 -1.317388 2.457641 -0.761949 32 1 0 -1.612075 3.062436 -1.620463 33 6 0 -0.512780 3.036143 0.142992 34 6 0 -0.053522 4.457918 -0.039891 35 1 0 1.039374 4.543200 -0.013673 36 1 0 -0.397231 4.874121 -0.989635 37 1 0 -0.434748 5.095970 0.766853 38 6 0 -1.913323 1.082714 -0.739230 39 1 0 -1.505713 0.479045 0.076391 40 7 0 6.558513 -3.368035 -0.663581 41 1 0 6.163291 -4.106868 -1.247037 42 1 0 7.191023 -2.800889 -1.228218 43 1 0 7.081102 -3.791423 0.103587 44 1 0 5.761860 -2.748860 -0.272007 45 1 0 -1.642371 0.568106 -1.669804 46 6 0 -3.449160 1.122451 -0.612035 47 1 0 -3.710352 1.631326 0.320492 48 1 0 -3.852471 1.736883 -1.427980 49 6 0 -4.098949 -0.238033 -0.651582 50 6 0 -4.041617 -0.951139 -1.973213 51 1 0 -3.017640 -1.253982 -2.221328 52 1 0 -4.670301 -1.841289 -2.009313 53 1 0 -4.374040 -0.280792 -2.773469 54 6 0 -4.687734 -0.726981 0.452279 55 1 0 -4.707756 -0.103141 1.343553 56 6 0 -5.352964 -2.047406 0.597223 57 1 0 -5.050215 -2.544738 1.519315 58 1 0 -5.169024 -2.718816 -0.238629 59 17 0 -7.156370 -1.878608 0.723887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904286 0.0804433 0.0702144 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.8727252404 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000018 0.000024 0.000039 Rot= 1.000000 -0.000002 0.000014 0.000003 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885889 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 0.10980704D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001890964 -0.000042276 -0.002113036 2 6 -0.000066632 -0.000017442 0.000090204 3 6 0.000050422 -0.000001724 -0.000134683 4 6 -0.000033551 0.000026167 -0.000043360 5 6 -0.000092809 0.000158318 -0.000071453 6 6 0.001885191 0.000464578 0.002001923 7 1 -0.000000247 0.000011511 -0.000015998 8 1 -0.000009550 0.000022448 -0.000016841 9 1 -0.000026073 0.000020427 -0.000020500 10 1 -0.000027556 0.000000909 -0.000008534 11 1 -0.000031744 -0.000031221 0.000006887 12 1 -0.000111653 0.000053771 0.000088783 13 6 0.000834461 0.000294207 0.001259834 14 1 -0.000429061 -0.000523742 -0.000178069 15 1 -0.000444244 0.000034838 0.000106959 16 1 0.000393800 -0.000380825 -0.000797197 17 6 -0.000101229 0.000077274 -0.000102260 18 1 0.000091919 -0.000095513 -0.000071078 19 1 -0.000044813 -0.000055770 -0.000030141 20 1 0.000037418 -0.000041918 0.000046720 21 6 0.000088213 0.000041663 -0.000014522 22 1 0.000065663 -0.000038628 0.000077835 23 1 0.000007619 -0.000029948 -0.000062605 24 1 -0.000190717 0.000051969 0.000050182 25 6 -0.000024723 0.000010135 0.000016527 26 1 0.000006028 -0.000006314 0.000019618 27 1 0.000004352 0.000017965 -0.000007160 28 6 -0.000017301 0.000041704 0.000017850 29 1 -0.000003325 -0.000011182 -0.000008648 30 1 -0.000003718 -0.000013845 -0.000000193 31 6 0.000044528 -0.000047223 -0.000017827 32 1 -0.000001211 0.000008900 0.000033338 33 6 0.000002994 -0.000014743 -0.000017811 34 6 0.000018547 0.000360433 -0.000065889 35 1 -0.000408653 -0.000023881 -0.000079635 36 1 0.000120310 -0.000081611 0.000410483 37 1 0.000230589 -0.000251864 -0.000314238 38 6 0.000016005 -0.000037163 0.000048358 39 1 0.000024731 -0.000010838 -0.000015226 40 7 0.000309277 -0.001032723 -0.000701060 41 1 0.000299989 0.000467582 0.000453624 42 1 0.000047772 0.000010046 0.000044083 43 1 -0.000094098 0.000079517 -0.000152742 44 1 -0.000507523 0.000453098 0.000335548 45 1 -0.000000306 0.000017864 -0.000042760 46 6 0.000022851 -0.000007092 -0.000036887 47 1 0.000005066 -0.000003594 0.000040573 48 1 -0.000023044 0.000015643 0.000001207 49 6 0.000004547 0.000029484 -0.000022679 50 6 0.000034264 -0.000138190 -0.000261424 51 1 -0.000375853 0.000120970 0.000069138 52 1 0.000262606 0.000258658 -0.000023544 53 1 0.000114092 -0.000251012 0.000221381 54 6 -0.000021133 0.000055853 0.000025005 55 1 -0.000008066 -0.000020118 -0.000029708 56 6 -0.000012871 0.000047952 0.000009171 57 1 0.000018339 -0.000024205 0.000032625 58 1 0.000006708 -0.000037415 -0.000041232 59 17 -0.000045633 0.000018136 0.000011083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113036 RMS 0.000369069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18819 NET REACTION COORDINATE UP TO THIS POINT = 13.34379 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.814591 -1.331117 1.011531 2 6 0 1.716755 0.799077 0.437521 3 6 0 2.432477 0.784024 -0.697945 4 6 0 2.538692 -0.485367 -1.507251 5 6 0 3.912824 -1.193492 -1.392528 6 6 0 4.108459 -1.812715 -0.037099 7 1 0 1.221268 -0.131464 0.719871 8 1 0 1.755592 -1.189402 -1.207940 9 1 0 2.371908 -0.260941 -2.567578 10 1 0 3.944748 -1.976180 -2.162396 11 1 0 4.708060 -0.481127 -1.632343 12 1 0 3.471621 -2.677510 0.164658 13 6 0 4.753413 -2.008461 2.353397 14 1 0 4.150589 -2.920017 2.332976 15 1 0 5.751044 -2.244814 2.741125 16 1 0 4.303717 -1.328033 3.084003 17 6 0 5.658344 -0.090947 0.965502 18 1 0 5.183636 0.686842 1.572302 19 1 0 6.644955 -0.264304 1.409175 20 1 0 5.785664 0.316440 -0.037075 21 6 0 3.129116 1.978315 -1.288265 22 1 0 2.621154 2.295442 -2.205724 23 1 0 3.154053 2.834386 -0.614749 24 1 0 4.163365 1.750604 -1.569908 25 6 0 1.456747 1.943353 1.367944 26 1 0 1.739064 1.640404 2.384664 27 1 0 2.078540 2.807878 1.122315 28 6 0 -0.030357 2.364752 1.404474 29 1 0 -0.639549 1.488313 1.642196 30 1 0 -0.158137 3.062820 2.240908 31 6 0 -1.315046 2.453739 -0.764039 32 1 0 -1.608228 3.056723 -1.624409 33 6 0 -0.513070 3.034838 0.141668 34 6 0 -0.055719 4.457159 -0.042474 35 1 0 1.036414 4.545208 -0.006409 36 1 0 -0.391693 4.869326 -0.996422 37 1 0 -0.445670 5.096893 0.758387 38 6 0 -1.911595 1.079100 -0.739227 39 1 0 -1.505741 0.476825 0.078480 40 7 0 6.558980 -3.368403 -0.669418 41 1 0 6.162699 -4.098613 -1.260640 42 1 0 7.196605 -2.798849 -1.225314 43 1 0 7.076332 -3.802379 0.094851 44 1 0 5.761796 -2.747191 -0.273741 45 1 0 -1.639776 0.562132 -1.668451 46 6 0 -3.447671 1.121300 -0.614489 47 1 0 -3.709558 1.632138 0.316959 48 1 0 -3.848851 1.734988 -1.432207 49 6 0 -4.099113 -0.238347 -0.652832 50 6 0 -4.038856 -0.954523 -1.972860 51 1 0 -3.016103 -1.266017 -2.213673 52 1 0 -4.673963 -1.839595 -2.011501 53 1 0 -4.360477 -0.283416 -2.776512 54 6 0 -4.690684 -0.724497 0.450800 55 1 0 -4.712260 -0.098822 1.340802 56 6 0 -5.355698 -2.044938 0.597348 57 1 0 -5.052087 -2.541309 1.519889 58 1 0 -5.171963 -2.717280 -0.238015 59 17 0 -7.159060 -1.876587 0.725048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2905504 0.0804114 0.0701957 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.8754355878 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000047 -0.000083 -0.000111 Rot= 1.000000 -0.000040 0.000012 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885912 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11037313D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001900564 0.000140101 0.002114920 2 6 0.000019070 0.000001389 -0.000061684 3 6 -0.000065002 0.000013405 0.000180767 4 6 0.000051595 -0.000047029 0.000057696 5 6 0.000052191 -0.000153895 0.000097854 6 6 -0.001824891 -0.000388548 -0.001945253 7 1 0.000014402 -0.000001594 0.000016564 8 1 0.000016516 -0.000023033 0.000022171 9 1 0.000012634 -0.000023613 -0.000000329 10 1 0.000009668 0.000004090 0.000018746 11 1 0.000045851 0.000037815 -0.000012171 12 1 0.000082870 -0.000055594 -0.000079643 13 6 -0.000688586 -0.000182890 -0.000537814 14 1 0.000520475 0.000596963 0.000219301 15 1 -0.000043899 0.000020936 -0.000231877 16 1 -0.000107595 -0.000054417 0.000182564 17 6 0.000131936 -0.000070221 0.000074514 18 1 -0.000076306 0.000082643 0.000059108 19 1 -0.000024453 0.000052457 -0.000008861 20 1 -0.000034471 0.000045439 -0.000045741 21 6 -0.000100839 0.000061698 0.000144714 22 1 -0.000062147 0.000041863 -0.000146555 23 1 -0.000014518 -0.000045012 -0.000005255 24 1 0.000201521 -0.000060721 -0.000031347 25 6 -0.000015575 0.000003135 0.000007874 26 1 -0.000003247 0.000011123 0.000002096 27 1 -0.000002456 0.000005444 0.000002720 28 6 -0.000029598 0.000021612 -0.000019324 29 1 0.000008452 0.000018029 -0.000024190 30 1 -0.000008131 -0.000032352 -0.000041737 31 6 0.000085214 0.000030324 0.000036328 32 1 0.000007626 -0.000017356 0.000053428 33 6 -0.000041372 -0.000039729 -0.000038441 34 6 0.000049538 0.000148796 0.000005102 35 1 -0.000241568 -0.000010872 -0.000098386 36 1 0.000033573 -0.000043283 0.000253146 37 1 0.000167741 -0.000162297 -0.000169333 38 6 0.000043176 -0.000042707 -0.000018700 39 1 -0.000022582 0.000040818 -0.000078190 40 7 -0.000429615 0.000477523 0.000426044 41 1 -0.000156858 -0.000237501 -0.000256028 42 1 0.000145312 0.000097154 -0.000131330 43 1 0.000052383 0.000007212 0.000152702 44 1 0.000355422 -0.000309839 -0.000211430 45 1 -0.000036624 0.000064684 0.000057486 46 6 -0.000005957 0.000027022 -0.000005026 47 1 0.000029318 -0.000046152 -0.000056454 48 1 0.000015865 -0.000021706 0.000063376 49 6 -0.000010844 -0.000020597 -0.000018848 50 6 0.000031550 -0.000003121 -0.000089610 51 1 -0.000135209 0.000073420 0.000034114 52 1 0.000100432 0.000081262 0.000014400 53 1 0.000040663 -0.000144293 0.000122738 54 6 -0.000007009 0.000003531 0.000001086 55 1 -0.000003456 -0.000042616 -0.000055321 56 6 0.000020263 -0.000014482 0.000018208 57 1 -0.000020617 0.000021928 -0.000060184 58 1 -0.000008274 0.000040568 0.000032925 59 17 -0.000024121 0.000023086 0.000006368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114920 RMS 0.000325050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15049 NET REACTION COORDINATE UP TO THIS POINT = 13.49427 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.820692 -1.334307 1.012608 2 6 0 1.715879 0.799420 0.439739 3 6 0 2.432017 0.784846 -0.695195 4 6 0 2.538322 -0.483954 -1.505767 5 6 0 3.912710 -1.191359 -1.392946 6 6 0 4.104074 -1.810189 -0.038729 7 1 0 1.220876 -0.131339 0.722265 8 1 0 1.756679 -1.189054 -1.205079 9 1 0 2.369602 -0.258884 -2.565552 10 1 0 3.944789 -1.973322 -2.163539 11 1 0 4.708161 -0.478490 -1.631555 12 1 0 3.470494 -2.677327 0.161789 13 6 0 4.753346 -2.008947 2.352154 14 1 0 4.154559 -2.920029 2.334324 15 1 0 5.751427 -2.246385 2.738832 16 1 0 4.303866 -1.329369 3.084655 17 6 0 5.661057 -0.091593 0.966687 18 1 0 5.183947 0.684267 1.575202 19 1 0 6.649205 -0.260897 1.408065 20 1 0 5.784359 0.318209 -0.035786 21 6 0 3.129328 1.979660 -1.283769 22 1 0 2.622624 2.298485 -2.201726 23 1 0 3.153073 2.834237 -0.608177 24 1 0 4.165015 1.752362 -1.563361 25 6 0 1.454804 1.943381 1.370377 26 1 0 1.734116 1.639631 2.387738 27 1 0 2.077572 2.807826 1.127285 28 6 0 -0.032159 2.365730 1.404446 29 1 0 -0.642367 1.490259 1.643090 30 1 0 -0.160602 3.065356 2.239459 31 6 0 -1.313308 2.450965 -0.765837 32 1 0 -1.604320 3.051567 -1.628567 33 6 0 -0.513199 3.033854 0.140179 34 6 0 -0.056452 4.456061 -0.045503 35 1 0 1.034955 4.545110 -0.009212 36 1 0 -0.392045 4.866555 -0.999807 37 1 0 -0.447442 5.096299 0.753584 38 6 0 -1.910365 1.076598 -0.739232 39 1 0 -1.506640 0.475664 0.080532 40 7 0 6.558485 -3.368004 -0.674351 41 1 0 6.161915 -4.078711 -1.289908 42 1 0 7.206297 -2.789651 -1.210237 43 1 0 7.065881 -3.826319 0.082624 44 1 0 5.764912 -2.749838 -0.273670 45 1 0 -1.637162 0.556941 -1.666611 46 6 0 -3.446694 1.120610 -0.617598 47 1 0 -3.709845 1.634427 0.311759 48 1 0 -3.845075 1.732250 -1.438265 49 6 0 -4.099002 -0.238604 -0.653814 50 6 0 -4.033498 -0.959992 -1.970898 51 1 0 -3.011464 -1.285002 -2.198505 52 1 0 -4.677717 -1.838629 -2.012071 53 1 0 -4.338177 -0.289457 -2.781792 54 6 0 -4.693252 -0.721913 0.449596 55 1 0 -4.718765 -0.092982 1.337200 56 6 0 -5.357344 -2.042566 0.598150 57 1 0 -5.053330 -2.537271 1.521371 58 1 0 -5.173846 -2.715824 -0.236399 59 17 0 -7.160494 -1.875256 0.726080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2906593 0.0804003 0.0701942 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.8746252080 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000094 -0.000060 -0.000055 Rot= 1.000000 -0.000017 0.000007 -0.000007 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95884042 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 0.11240587D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002842866 -0.000181318 -0.003497238 2 6 -0.000105484 -0.000008624 0.000219564 3 6 0.000092457 -0.000007640 -0.000135940 4 6 -0.000102321 0.000124721 -0.000032570 5 6 -0.000140472 0.000308331 -0.000151355 6 6 0.002781968 0.000539892 0.002930001 7 1 -0.000007215 0.000004419 -0.000042242 8 1 -0.000034694 0.000020252 -0.000060912 9 1 -0.000042124 -0.000005419 -0.000055501 10 1 -0.000015716 -0.000008678 -0.000001672 11 1 -0.000073407 -0.000065687 0.000056616 12 1 -0.000276884 0.000114076 0.000058302 13 6 0.001300570 0.000144700 0.001110104 14 1 -0.000708224 -0.000731428 -0.000171277 15 1 -0.000151269 0.000140486 0.000171729 16 1 0.000118446 -0.000105527 -0.000310012 17 6 -0.000006344 0.000083827 -0.000007413 18 1 0.000087541 -0.000224926 -0.000099261 19 1 0.000063105 -0.000027112 0.000049883 20 1 0.000006177 -0.000120443 0.000141826 21 6 0.000207184 0.000056776 0.000076283 22 1 0.000083037 -0.000048693 0.000032715 23 1 0.000000465 -0.000019846 -0.000126084 24 1 -0.000277992 0.000039414 0.000008520 25 6 -0.000099080 -0.000034385 0.000128798 26 1 0.000048938 -0.000009365 -0.000055198 27 1 0.000024194 0.000031717 -0.000057752 28 6 -0.000086232 0.000043252 0.000031015 29 1 0.000041205 -0.000012259 -0.000033429 30 1 0.000031073 -0.000043049 -0.000008939 31 6 0.000064565 -0.000105932 -0.000108612 32 1 -0.000032790 0.000051348 0.000084542 33 6 0.000006772 -0.000018904 -0.000049016 34 6 -0.000091207 -0.000114378 -0.000111522 35 1 0.000171970 -0.000009425 -0.000038064 36 1 -0.000066298 0.000053613 -0.000018820 37 1 0.000046002 0.000061821 0.000145033 38 6 0.000040463 -0.000116091 -0.000000432 39 1 -0.000026493 0.000073848 -0.000051494 40 7 0.000670853 -0.000130578 -0.000967295 41 1 0.000026273 0.000065028 0.000261173 42 1 -0.000074259 -0.000185521 0.000209571 43 1 -0.000192562 0.000086575 0.000108126 44 1 -0.000416047 0.000213306 0.000333196 45 1 -0.000056977 0.000121999 0.000051323 46 6 -0.000001178 0.000002588 -0.000145330 47 1 -0.000008834 -0.000036794 -0.000019086 48 1 -0.000023507 -0.000018213 0.000114248 49 6 0.000014954 -0.000033881 -0.000090819 50 6 0.000325498 -0.000292643 -0.000148411 51 1 -0.000339209 0.000176109 0.000003036 52 1 0.000117479 0.000233093 -0.000019759 53 1 0.000032929 -0.000177900 0.000320492 54 6 -0.000094073 0.000125235 -0.000037200 55 1 0.000057468 -0.000106176 -0.000009844 56 6 -0.000023200 0.000068469 0.000018162 57 1 0.000028647 -0.000027715 -0.000039015 58 1 0.000079040 -0.000008308 0.000011749 59 17 -0.000152315 0.000051963 0.000025508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497238 RMS 0.000502462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17252 NET REACTION COORDINATE UP TO THIS POINT = 13.66679 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.813790 -1.331241 1.010494 2 6 0 1.715585 0.799563 0.440006 3 6 0 2.431840 0.785190 -0.695198 4 6 0 2.537583 -0.483501 -1.505514 5 6 0 3.912187 -1.190952 -1.392114 6 6 0 4.108737 -1.812887 -0.037334 7 1 0 1.219629 -0.131029 0.721405 8 1 0 1.755012 -1.187946 -1.205890 9 1 0 2.369276 -0.258395 -2.565521 10 1 0 3.944686 -1.971721 -2.163986 11 1 0 4.706841 -0.477260 -1.630145 12 1 0 3.467893 -2.675283 0.162592 13 6 0 4.755929 -2.008870 2.353229 14 1 0 4.152228 -2.919905 2.335419 15 1 0 5.755338 -2.243803 2.736841 16 1 0 4.307543 -1.329830 3.086496 17 6 0 5.659860 -0.092096 0.966922 18 1 0 5.185769 0.683442 1.577310 19 1 0 6.647444 -0.266422 1.409036 20 1 0 5.785116 0.318934 -0.034487 21 6 0 3.130122 1.979650 -1.283478 22 1 0 2.624607 2.298450 -2.202209 23 1 0 3.153483 2.834997 -0.608675 24 1 0 4.164872 1.751775 -1.562988 25 6 0 1.454662 1.943188 1.370876 26 1 0 1.734108 1.638807 2.387885 27 1 0 2.077567 2.807692 1.127853 28 6 0 -0.032349 2.365055 1.404352 29 1 0 -0.642040 1.488943 1.641604 30 1 0 -0.161490 3.063705 2.239870 31 6 0 -1.313720 2.451395 -0.765594 32 1 0 -1.605647 3.053090 -1.627037 33 6 0 -0.513163 3.033779 0.140362 34 6 0 -0.054642 4.455297 -0.046274 35 1 0 1.037686 4.540158 -0.028067 36 1 0 -0.404029 4.870550 -0.993492 37 1 0 -0.429435 5.094120 0.761520 38 6 0 -1.910809 1.077156 -0.739571 39 1 0 -1.507584 0.476357 0.080298 40 7 0 6.557811 -3.367245 -0.676228 41 1 0 6.164156 -4.051960 -1.323324 42 1 0 7.225599 -2.779952 -1.177643 43 1 0 7.040429 -3.858755 0.077632 44 1 0 5.761237 -2.750093 -0.271899 45 1 0 -1.637264 0.558232 -1.666947 46 6 0 -3.447125 1.120605 -0.618839 47 1 0 -3.711431 1.635262 0.309600 48 1 0 -3.845609 1.731019 -1.440145 49 6 0 -4.098603 -0.238935 -0.653956 50 6 0 -4.030707 -0.962618 -1.969468 51 1 0 -3.010018 -1.294574 -2.190843 52 1 0 -4.680612 -1.836703 -2.012362 53 1 0 -4.326582 -0.291807 -2.782566 54 6 0 -4.693845 -0.721121 0.449369 55 1 0 -4.719713 -0.091998 1.336495 56 6 0 -5.357317 -2.041932 0.598724 57 1 0 -5.053133 -2.535746 1.522382 58 1 0 -5.172347 -2.715971 -0.234976 59 17 0 -7.160819 -1.875102 0.725996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907023 0.0804077 0.0702018 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9837416010 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000043 -0.000021 0.000004 Rot= 1.000000 -0.000020 0.000002 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95883941 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11376221D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003021557 0.000203377 0.003799464 2 6 0.000060314 0.000011552 -0.000137126 3 6 -0.000101755 0.000064697 0.000196005 4 6 0.000106360 -0.000070626 0.000113189 5 6 0.000226978 -0.000213053 0.000147803 6 6 -0.002940345 -0.000275672 -0.003192065 7 1 0.000013869 0.000006021 -0.000005021 8 1 -0.000002997 -0.000040478 0.000034292 9 1 0.000085518 -0.000035488 0.000030420 10 1 0.000033415 -0.000004752 0.000071206 11 1 0.000027946 -0.000032326 -0.000052235 12 1 0.000380680 -0.000129753 0.000131664 13 6 -0.001146806 0.000030939 -0.000639990 14 1 0.000699816 0.000455200 0.000089177 15 1 -0.000077798 -0.000155374 -0.000136865 16 1 0.000094958 0.000006718 -0.000113082 17 6 -0.000101347 0.000048378 -0.000078701 18 1 0.000009394 0.000097682 -0.000014976 19 1 -0.000317606 -0.000070010 -0.000152000 20 1 0.000031025 0.000051320 -0.000007157 21 6 -0.000294158 0.000219592 0.000064980 22 1 0.000007170 -0.000089919 0.000092131 23 1 0.000044893 -0.000126060 -0.000114496 24 1 0.000228539 -0.000040086 -0.000008725 25 6 -0.000012089 0.000015013 0.000014193 26 1 0.000026650 0.000023784 0.000038669 27 1 -0.000019591 -0.000013823 -0.000017444 28 6 0.000003176 -0.000014990 -0.000016442 29 1 -0.000007367 -0.000027555 0.000010458 30 1 -0.000014383 0.000022303 0.000043276 31 6 -0.000013595 -0.000012749 0.000047821 32 1 -0.000044900 0.000057660 -0.000049901 33 6 0.000012983 0.000021146 -0.000002424 34 6 0.000041402 -0.000143000 -0.000155806 35 1 0.000135308 -0.000025224 -0.000006157 36 1 -0.000059994 0.000079085 -0.000041606 37 1 -0.000040930 0.000046168 0.000157971 38 6 -0.000039184 0.000017156 0.000020964 39 1 0.000031627 -0.000021721 -0.000004764 40 7 -0.000176894 0.000034932 0.000105646 41 1 0.000365771 0.000503968 0.000461941 42 1 -0.000317487 -0.000599118 0.000382898 43 1 -0.000471890 0.000619454 -0.000676883 44 1 0.000528376 -0.000459332 -0.000370685 45 1 0.000003024 -0.000016381 -0.000065757 46 6 -0.000011769 -0.000018202 -0.000081855 47 1 0.000014088 -0.000013897 0.000062357 48 1 -0.000034650 0.000035882 0.000010900 49 6 -0.000000899 -0.000006829 0.000015762 50 6 0.000203920 -0.000309595 0.000080651 51 1 -0.000064834 0.000071494 -0.000068237 52 1 0.000057060 0.000081025 -0.000043506 53 1 -0.000068259 0.000043649 0.000025215 54 6 -0.000049308 0.000014757 -0.000097185 55 1 0.000010152 0.000051032 0.000100973 56 6 -0.000004866 0.000013925 0.000007360 57 1 -0.000022090 -0.000008263 -0.000011589 58 1 -0.000038018 0.000028282 0.000011957 59 17 -0.000010162 -0.000001915 -0.000006660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799464 RMS 0.000526921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17179 NET REACTION COORDINATE UP TO THIS POINT = 13.83858 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.820404 -1.333940 1.013434 2 6 0 1.715703 0.799746 0.440208 3 6 0 2.432038 0.785474 -0.694660 4 6 0 2.537996 -0.482908 -1.505747 5 6 0 3.911932 -1.190829 -1.392024 6 6 0 4.103657 -1.809434 -0.037829 7 1 0 1.219868 -0.130886 0.721653 8 1 0 1.755275 -1.187473 -1.206809 9 1 0 2.371022 -0.257255 -2.565649 10 1 0 3.944052 -1.973062 -2.162155 11 1 0 4.707617 -0.478628 -1.630830 12 1 0 3.470579 -2.676463 0.164368 13 6 0 4.754243 -2.009364 2.352731 14 1 0 4.154435 -2.920935 2.333227 15 1 0 5.752057 -2.247287 2.739794 16 1 0 4.306007 -1.328157 3.083860 17 6 0 5.660921 -0.091954 0.967042 18 1 0 5.185903 0.684310 1.575749 19 1 0 6.648028 -0.264503 1.408695 20 1 0 5.785784 0.317564 -0.035012 21 6 0 3.129660 1.979810 -1.283629 22 1 0 2.623026 2.297007 -2.201731 23 1 0 3.153983 2.835758 -0.609920 24 1 0 4.164639 1.751857 -1.563408 25 6 0 1.454722 1.943634 1.370832 26 1 0 1.735233 1.640411 2.388047 27 1 0 2.076781 2.808379 1.126589 28 6 0 -0.032535 2.364193 1.404043 29 1 0 -0.641402 1.487028 1.640081 30 1 0 -0.163118 3.061837 2.240349 31 6 0 -1.315003 2.452102 -0.765453 32 1 0 -1.608867 3.055204 -1.625462 33 6 0 -0.513593 3.033734 0.140345 34 6 0 -0.052615 4.454348 -0.046947 35 1 0 1.041062 4.532290 -0.057462 36 1 0 -0.424646 4.879366 -0.981531 37 1 0 -0.401696 5.088796 0.776383 38 6 0 -1.911052 1.077364 -0.741094 39 1 0 -1.506347 0.475202 0.077104 40 7 0 6.557222 -3.366069 -0.676579 41 1 0 6.171746 -4.032403 -1.347980 42 1 0 7.247993 -2.779925 -1.147596 43 1 0 7.011386 -3.878135 0.080802 44 1 0 5.761620 -2.748385 -0.280608 45 1 0 -1.638021 0.560522 -1.669956 46 6 0 -3.447178 1.119837 -0.618819 47 1 0 -3.710601 1.633128 0.310636 48 1 0 -3.847203 1.730982 -1.438823 49 6 0 -4.098030 -0.239914 -0.653924 50 6 0 -4.029391 -0.963898 -1.969294 51 1 0 -3.008276 -1.289370 -2.194502 52 1 0 -4.674328 -1.840985 -2.011311 53 1 0 -4.331775 -0.294706 -2.780757 54 6 0 -4.694446 -0.720985 0.449258 55 1 0 -4.720662 -0.091192 1.336183 56 6 0 -5.358036 -2.041637 0.599024 57 1 0 -5.054061 -2.535421 1.522710 58 1 0 -5.173495 -2.715651 -0.234616 59 17 0 -7.161347 -1.874892 0.726278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907399 0.0804016 0.0702002 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9844982228 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000054 -0.000039 -0.000059 Rot= 1.000000 -0.000019 -0.000000 0.000005 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885123 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11064091D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002818485 -0.000226962 -0.003667195 2 6 0.000014913 0.000006753 0.000062574 3 6 -0.000000183 -0.000006000 -0.000032638 4 6 -0.000060114 0.000115051 -0.000084889 5 6 -0.000247921 0.000224740 -0.000064340 6 6 0.002672149 0.000369719 0.003078015 7 1 0.000009869 0.000006204 0.000010183 8 1 -0.000008553 -0.000022258 -0.000002831 9 1 -0.000074843 0.000029392 -0.000076577 10 1 -0.000040111 -0.000058504 -0.000088814 11 1 0.000021968 0.000038940 0.000026732 12 1 -0.000365231 0.000051311 -0.000129635 13 6 0.000975539 -0.000283362 0.000670027 14 1 -0.000390868 -0.000113276 0.000079967 15 1 -0.000124890 0.000133666 0.000049477 16 1 -0.000122564 -0.000191776 0.000025617 17 6 0.000276826 -0.000188754 0.000113105 18 1 -0.000084185 -0.000003775 0.000061856 19 1 0.000354331 0.000148296 0.000121812 20 1 -0.000038650 -0.000057859 -0.000059690 21 6 0.000065510 0.000036312 0.000166062 22 1 -0.000032972 0.000068320 -0.000188476 23 1 -0.000031225 -0.000054050 0.000006563 24 1 0.000034429 -0.000011406 -0.000037669 25 6 0.000044523 0.000010695 0.000019968 26 1 -0.000026890 0.000010385 -0.000056061 27 1 -0.000006881 0.000002440 0.000005498 28 6 -0.000036306 -0.000075959 -0.000020525 29 1 0.000007685 0.000041989 -0.000018285 30 1 0.000001498 -0.000019254 -0.000053188 31 6 -0.000057871 0.000110869 0.000068718 32 1 0.000026091 -0.000021638 0.000011199 33 6 -0.000053970 -0.000030763 0.000034551 34 6 0.000245861 0.000102859 0.000017046 35 1 -0.000281453 0.000018134 0.000011942 36 1 0.000081916 -0.000043242 0.000148399 37 1 0.000042171 -0.000116224 -0.000193439 38 6 -0.000002106 0.000041913 -0.000078974 39 1 0.000006880 0.000007262 -0.000014653 40 7 0.000882017 -0.000912025 -0.000977362 41 1 0.000517673 0.000639314 0.000757384 42 1 -0.000525823 -0.000540435 0.000395574 43 1 -0.000299606 0.000305368 -0.000543197 44 1 -0.000483597 0.000516185 0.000378276 45 1 -0.000014638 0.000018741 0.000018167 46 6 0.000007659 -0.000039037 0.000004130 47 1 0.000010425 0.000023294 0.000035351 48 1 -0.000010038 0.000027031 -0.000014342 49 6 -0.000019544 -0.000073034 0.000027034 50 6 -0.000040606 0.000064762 0.000281234 51 1 0.000383605 -0.000071965 -0.000065120 52 1 -0.000150881 -0.000244359 0.000047186 53 1 -0.000130581 0.000249430 -0.000234673 54 6 -0.000002709 0.000010081 0.000001228 55 1 -0.000004871 -0.000033322 -0.000040479 56 6 -0.000032177 0.000023908 0.000035068 57 1 0.000018388 -0.000016896 0.000008977 58 1 0.000019978 -0.000031822 -0.000039727 59 17 -0.000100562 0.000034589 0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667195 RMS 0.000515823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17141 NET REACTION COORDINATE UP TO THIS POINT = 14.00999 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.814524 -1.331528 1.010906 2 6 0 1.716940 0.800204 0.440810 3 6 0 2.432076 0.785847 -0.694812 4 6 0 2.537624 -0.482792 -1.505220 5 6 0 3.911619 -1.191207 -1.391946 6 6 0 4.108080 -1.812584 -0.037098 7 1 0 1.221797 -0.130527 0.722948 8 1 0 1.754807 -1.187205 -1.205939 9 1 0 2.369904 -0.257443 -2.565308 10 1 0 3.942609 -1.973007 -2.162954 11 1 0 4.707251 -0.479018 -1.631377 12 1 0 3.468719 -2.676077 0.163156 13 6 0 4.756066 -2.009396 2.353003 14 1 0 4.157951 -2.922879 2.335601 15 1 0 5.755555 -2.240959 2.738235 16 1 0 4.303652 -1.332731 3.086154 17 6 0 5.660456 -0.092201 0.966565 18 1 0 5.186444 0.683826 1.577098 19 1 0 6.649000 -0.265239 1.407045 20 1 0 5.783763 0.318419 -0.035401 21 6 0 3.130116 1.980024 -1.283722 22 1 0 2.625799 2.296430 -2.204165 23 1 0 3.152425 2.835941 -0.610124 24 1 0 4.166238 1.752246 -1.561146 25 6 0 1.455081 1.944251 1.370823 26 1 0 1.735487 1.641677 2.388081 27 1 0 2.075936 2.809778 1.126554 28 6 0 -0.032845 2.362371 1.403139 29 1 0 -0.640637 1.483827 1.636527 30 1 0 -0.165665 3.058058 2.240635 31 6 0 -1.317322 2.454412 -0.764748 32 1 0 -1.612471 3.059196 -1.623223 33 6 0 -0.514292 3.034073 0.140846 34 6 0 -0.049718 4.453475 -0.046864 35 1 0 1.044528 4.522926 -0.096984 36 1 0 -0.452340 4.891359 -0.963782 37 1 0 -0.363967 5.081777 0.796255 38 6 0 -1.911935 1.079029 -0.743317 39 1 0 -1.504598 0.474467 0.071892 40 7 0 6.557832 -3.365767 -0.675584 41 1 0 6.179179 -4.024231 -1.355015 42 1 0 7.260399 -2.783432 -1.130743 43 1 0 6.995292 -3.885985 0.084771 44 1 0 5.758502 -2.743940 -0.284554 45 1 0 -1.640158 0.565797 -1.674638 46 6 0 -3.447832 1.119690 -0.617952 47 1 0 -3.709736 1.631491 0.312979 48 1 0 -3.850113 1.731861 -1.436331 49 6 0 -4.097724 -0.240604 -0.653559 50 6 0 -4.027452 -0.964631 -1.968849 51 1 0 -3.002881 -1.278529 -2.198516 52 1 0 -4.662255 -1.849850 -2.006948 53 1 0 -4.341652 -0.299046 -2.779922 54 6 0 -4.695013 -0.721566 0.449196 55 1 0 -4.722418 -0.091283 1.335790 56 6 0 -5.358778 -2.042154 0.599087 57 1 0 -5.054874 -2.535999 1.522902 58 1 0 -5.174412 -2.716439 -0.234545 59 17 0 -7.162072 -1.874682 0.726155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907469 0.0803960 0.0701934 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.9700887307 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000073 -0.000019 0.000026 Rot= 1.000000 -0.000010 -0.000001 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95884611 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10400905D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002455204 0.000199908 0.003125621 2 6 0.000010626 0.000044938 0.000013545 3 6 0.000094311 0.000001471 -0.000012132 4 6 0.000063130 -0.000102438 0.000057438 5 6 0.000168399 -0.000238211 0.000073480 6 6 -0.002345480 -0.000270387 -0.002683867 7 1 -0.000022196 -0.000020689 0.000009427 8 1 0.000007230 0.000008024 0.000019161 9 1 0.000043395 -0.000037831 0.000062144 10 1 0.000032707 0.000065090 0.000072234 11 1 -0.000016278 -0.000015322 -0.000026248 12 1 0.000313399 -0.000022549 0.000092340 13 6 -0.000527968 0.000345218 -0.000288562 14 1 0.000143211 -0.000019963 -0.000128335 15 1 0.000034123 -0.000029589 -0.000070101 16 1 0.000151978 0.000035041 -0.000203311 17 6 -0.000289583 0.000247461 -0.000088000 18 1 0.000131557 -0.000095691 -0.000120718 19 1 -0.000367977 -0.000143331 -0.000104730 20 1 0.000039989 0.000038915 0.000076699 21 6 0.000121373 -0.000038863 -0.000273526 22 1 0.000097400 -0.000047798 0.000221949 23 1 -0.000001765 0.000061337 -0.000017175 24 1 -0.000213326 0.000046148 0.000065333 25 6 -0.000020148 0.000011057 -0.000012259 26 1 0.000005109 -0.000010259 0.000036404 27 1 0.000015152 0.000024456 -0.000004164 28 6 -0.000004374 -0.000070456 -0.000028704 29 1 0.000006713 0.000003508 0.000004612 30 1 0.000005632 -0.000010993 -0.000014428 31 6 -0.000079297 0.000112575 -0.000002966 32 1 0.000021472 -0.000033946 0.000069203 33 6 -0.000033660 -0.000007578 0.000027589 34 6 0.000382430 0.000632149 -0.000016581 35 1 -0.000919162 0.000053565 0.000119682 36 1 0.000421712 -0.000266708 0.000664032 37 1 0.000204179 -0.000427786 -0.000799908 38 6 -0.000011877 0.000031456 -0.000109875 39 1 -0.000031492 0.000040525 -0.000029401 40 7 -0.000339480 0.000676395 0.000944284 41 1 -0.000338479 -0.000485203 -0.000626594 42 1 0.000088431 0.000190754 -0.000135790 43 1 0.000103578 -0.000067559 0.000105024 44 1 0.000483510 -0.000332170 -0.000196092 45 1 -0.000022270 0.000041203 0.000077990 46 6 -0.000053673 0.000028798 0.000019232 47 1 0.000007351 -0.000038162 -0.000083484 48 1 0.000030035 -0.000036809 0.000058189 49 6 0.000011828 -0.000066010 -0.000036918 50 6 0.000118660 -0.000028232 -0.000043202 51 1 -0.000121255 0.000078573 -0.000008011 52 1 0.000027240 0.000067313 0.000003594 53 1 0.000027352 -0.000075427 0.000150949 54 6 -0.000023292 -0.000016829 0.000029493 55 1 0.000011313 -0.000059949 -0.000057618 56 6 -0.000009059 -0.000041301 0.000024748 57 1 -0.000019999 0.000025753 -0.000045129 58 1 0.000000124 0.000028316 0.000037245 59 17 -0.000067763 0.000018089 0.000006190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003125621 RMS 0.000450058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17162 NET REACTION COORDINATE UP TO THIS POINT = 14.18161 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.818853 -1.333361 1.011596 2 6 0 1.718026 0.800880 0.440710 3 6 0 2.433090 0.786346 -0.694942 4 6 0 2.537586 -0.482591 -1.505261 5 6 0 3.911323 -1.191106 -1.392639 6 6 0 4.105246 -1.810517 -0.038255 7 1 0 1.223008 -0.129921 0.723059 8 1 0 1.754914 -1.186666 -1.204627 9 1 0 2.368931 -0.257769 -2.565220 10 1 0 3.942169 -1.973398 -2.162910 11 1 0 4.707111 -0.479304 -1.632497 12 1 0 3.470378 -2.676658 0.163105 13 6 0 4.757313 -2.010339 2.351917 14 1 0 4.159154 -2.923858 2.332633 15 1 0 5.756406 -2.243108 2.738074 16 1 0 4.305653 -1.332267 3.084050 17 6 0 5.661267 -0.092334 0.965772 18 1 0 5.188206 0.682972 1.577479 19 1 0 6.649930 -0.265993 1.404630 20 1 0 5.783252 0.318987 -0.036063 21 6 0 3.130758 1.980382 -1.284499 22 1 0 2.626505 2.295577 -2.204662 23 1 0 3.152034 2.837336 -0.611953 24 1 0 4.166618 1.753356 -1.561408 25 6 0 1.455242 1.944764 1.370631 26 1 0 1.735573 1.642529 2.388106 27 1 0 2.075332 2.810946 1.126614 28 6 0 -0.033265 2.360854 1.401919 29 1 0 -0.640145 1.481175 1.632921 30 1 0 -0.168097 3.054719 2.240506 31 6 0 -1.319854 2.457667 -0.764372 32 1 0 -1.615442 3.064335 -1.621044 33 6 0 -0.514407 3.034497 0.140680 34 6 0 -0.046899 4.453074 -0.045937 35 1 0 1.045726 4.521181 -0.090128 36 1 0 -0.442875 4.891182 -0.963679 37 1 0 -0.363923 5.082014 0.793351 38 6 0 -1.913871 1.082087 -0.745386 39 1 0 -1.504196 0.475981 0.067158 40 7 0 6.558466 -3.366694 -0.671682 41 1 0 6.181480 -4.008869 -1.372690 42 1 0 7.274350 -2.779953 -1.106060 43 1 0 6.980947 -3.906984 0.086503 44 1 0 5.761549 -2.744716 -0.281079 45 1 0 -1.642617 0.572288 -1.678329 46 6 0 -3.449560 1.118971 -0.617449 47 1 0 -3.711264 1.629308 0.314096 48 1 0 -3.854704 1.730842 -1.434478 49 6 0 -4.096954 -0.242780 -0.652937 50 6 0 -4.027110 -0.964590 -1.968983 51 1 0 -2.999387 -1.249185 -2.215215 52 1 0 -4.637506 -1.865882 -1.999575 53 1 0 -4.371534 -0.307271 -2.772849 54 6 0 -4.694837 -0.723905 0.449453 55 1 0 -4.722397 -0.093578 1.335854 56 6 0 -5.360034 -2.043676 0.599868 57 1 0 -5.057443 -2.537095 1.524227 58 1 0 -5.176207 -2.718800 -0.233095 59 17 0 -7.163223 -1.874125 0.726108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907013 0.0803744 0.0701705 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.8361085372 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000028 -0.000012 -0.000004 Rot= 1.000000 -0.000025 0.000003 0.000002 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885399 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10858218D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000891593 -0.000075522 -0.001165679 2 6 0.000020874 -0.000002254 0.000027121 3 6 0.000007278 -0.000013052 -0.000022375 4 6 -0.000044404 0.000022579 -0.000039195 5 6 -0.000091879 0.000093823 -0.000052091 6 6 0.000893773 0.000108899 0.001060263 7 1 -0.000003412 0.000001469 -0.000012134 8 1 0.000033929 0.000028711 -0.000025575 9 1 -0.000006700 0.000007597 0.000013339 10 1 -0.000006070 -0.000010859 -0.000010455 11 1 0.000005428 0.000007336 0.000018822 12 1 -0.000112845 0.000018194 -0.000034885 13 6 0.000067596 -0.000166470 0.000154349 14 1 0.000073401 0.000120162 0.000051039 15 1 -0.000068702 -0.000032330 0.000020680 16 1 0.000010680 -0.000085526 -0.000082861 17 6 0.000132149 -0.000007769 0.000016331 18 1 -0.000001661 -0.000031249 -0.000014211 19 1 0.000041197 0.000077591 0.000000215 20 1 -0.000005898 -0.000043322 0.000060844 21 6 -0.000052730 0.000051631 0.000122813 22 1 -0.000069189 0.000047969 -0.000140941 23 1 0.000013461 -0.000052324 -0.000007221 24 1 0.000106614 -0.000036012 -0.000004931 25 6 -0.000010719 -0.000008286 0.000002691 26 1 -0.000016093 -0.000006331 -0.000025208 27 1 0.000008606 -0.000000607 -0.000009475 28 6 0.000062354 -0.000040845 -0.000000182 29 1 -0.000019908 -0.000039204 0.000029870 30 1 0.000004124 0.000043465 0.000035747 31 6 -0.000100811 0.000019174 -0.000004775 32 1 -0.000016196 0.000028650 -0.000084588 33 6 0.000042985 0.000085324 0.000055445 34 6 -0.000063139 -0.000200601 0.000105497 35 1 0.000325019 0.000032316 0.000052593 36 1 -0.000078952 0.000031352 -0.000296646 37 1 -0.000159220 0.000157301 0.000168850 38 6 -0.000093209 0.000080518 -0.000019323 39 1 0.000034129 -0.000059842 0.000097045 40 7 0.001418500 -0.001004526 -0.000831418 41 1 0.000912880 0.001304384 0.001534507 42 1 -0.001362290 -0.001288640 0.000807665 43 1 -0.000765684 0.000928657 -0.001593555 44 1 -0.000129151 -0.000002933 0.000124194 45 1 0.000030456 -0.000078461 -0.000085944 46 6 -0.000012446 -0.000032575 -0.000009208 47 1 -0.000017546 0.000025140 0.000033187 48 1 -0.000000657 0.000006847 -0.000023983 49 6 -0.000009577 -0.000008779 0.000046409 50 6 -0.000150651 0.000218586 0.000514158 51 1 0.000700637 -0.000184982 -0.000112048 52 1 -0.000348032 -0.000460588 0.000081089 53 1 -0.000228640 0.000455191 -0.000541422 54 6 0.000028296 -0.000030237 0.000012742 55 1 0.000005244 0.000014901 0.000012661 56 6 -0.000003029 -0.000046365 0.000016351 57 1 0.000015461 -0.000002335 -0.000001643 58 1 0.000004579 -0.000001415 -0.000003649 59 17 -0.000058616 0.000036476 -0.000020897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593555 RMS 0.000363067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16094 NET REACTION COORDINATE UP TO THIS POINT = 14.34255 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.817821 -1.333125 1.010665 2 6 0 1.718250 0.800949 0.440537 3 6 0 2.433221 0.786584 -0.695153 4 6 0 2.537950 -0.482421 -1.505180 5 6 0 3.911586 -1.191352 -1.392339 6 6 0 4.106970 -1.811736 -0.037764 7 1 0 1.223352 -0.129955 0.722590 8 1 0 1.755041 -1.186223 -1.205015 9 1 0 2.369748 -0.257563 -2.565153 10 1 0 3.942238 -1.973538 -2.162816 11 1 0 4.707457 -0.479577 -1.632110 12 1 0 3.470108 -2.676700 0.163178 13 6 0 4.757944 -2.011373 2.351210 14 1 0 4.160518 -2.925010 2.331874 15 1 0 5.757400 -2.244580 2.736922 16 1 0 4.306226 -1.334109 3.084458 17 6 0 5.661912 -0.092840 0.965693 18 1 0 5.189312 0.682083 1.578240 19 1 0 6.651134 -0.266420 1.403623 20 1 0 5.783172 0.319079 -0.035860 21 6 0 3.130774 1.980592 -1.284929 22 1 0 2.627725 2.294509 -2.206745 23 1 0 3.150751 2.838002 -0.613134 24 1 0 4.167660 1.753727 -1.559851 25 6 0 1.455076 1.944613 1.370527 26 1 0 1.735317 1.642212 2.387895 27 1 0 2.075172 2.810839 1.126674 28 6 0 -0.033493 2.360441 1.401916 29 1 0 -0.640330 1.480433 1.632157 30 1 0 -0.168690 3.053795 2.241010 31 6 0 -1.321189 2.459600 -0.764038 32 1 0 -1.616496 3.067003 -1.620564 33 6 0 -0.514405 3.035073 0.140982 34 6 0 -0.045535 4.453309 -0.045322 35 1 0 1.047952 4.522887 -0.070689 36 1 0 -0.425987 4.885115 -0.973103 37 1 0 -0.378148 5.087154 0.784565 38 6 0 -1.915209 1.083909 -0.746033 39 1 0 -1.504541 0.477050 0.065729 40 7 0 6.559984 -3.367058 -0.670502 41 1 0 6.180769 -4.025199 -1.348057 42 1 0 7.259213 -2.785507 -1.127390 43 1 0 6.999692 -3.886381 0.086848 44 1 0 5.762165 -2.746042 -0.278184 45 1 0 -1.643663 0.575534 -1.679959 46 6 0 -3.450975 1.119055 -0.617519 47 1 0 -3.713302 1.629002 0.314336 48 1 0 -3.857477 1.730454 -1.434490 49 6 0 -4.096825 -0.243640 -0.652760 50 6 0 -4.027953 -0.964176 -1.969593 51 1 0 -2.993967 -1.212244 -2.235902 52 1 0 -4.606863 -1.888180 -1.987717 53 1 0 -4.412143 -0.318750 -2.767978 54 6 0 -4.694259 -0.725177 0.449835 55 1 0 -4.721638 -0.094571 1.336293 56 6 0 -5.360379 -2.044606 0.600872 57 1 0 -5.058877 -2.537436 1.526026 58 1 0 -5.176863 -2.720860 -0.231315 59 17 0 -7.163663 -1.873660 0.725685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2906428 0.0803593 0.0701543 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.7148067856 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000011 -0.000022 0.000012 Rot= 1.000000 0.000014 -0.000002 -0.000004 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95885893 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 0.10967607D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832223 0.000092821 0.000970601 2 6 -0.000024194 0.000005117 0.000007207 3 6 0.000041682 0.000008814 -0.000029677 4 6 0.000071005 -0.000039083 0.000015315 5 6 0.000063491 -0.000077944 0.000037273 6 6 -0.000743358 -0.000085424 -0.000958303 7 1 -0.000011819 -0.000024935 0.000013983 8 1 -0.000023443 -0.000034669 0.000012938 9 1 0.000009863 -0.000004831 -0.000018950 10 1 0.000010139 0.000027701 0.000018895 11 1 -0.000002869 -0.000007582 -0.000007757 12 1 0.000081630 0.000005988 0.000021749 13 6 0.000107394 0.000185654 0.000225603 14 1 -0.000077033 -0.000032624 0.000007875 15 1 -0.000190533 0.000097380 -0.000106745 16 1 0.000111283 -0.000182200 -0.000204720 17 6 -0.000098211 0.000037595 -0.000044163 18 1 0.000021989 -0.000005285 -0.000023837 19 1 -0.000105636 -0.000063551 -0.000008887 20 1 0.000009937 0.000023097 -0.000001842 21 6 0.000109915 -0.000034269 -0.000170213 22 1 0.000069441 -0.000024291 0.000137598 23 1 -0.000020908 0.000032076 0.000015050 24 1 -0.000149681 0.000027572 0.000029929 25 6 -0.000018096 0.000003505 -0.000001862 26 1 0.000006587 -0.000009756 0.000019727 27 1 0.000001878 -0.000004357 0.000002909 28 6 -0.000007767 0.000019170 -0.000015667 29 1 0.000001388 0.000018675 0.000024183 30 1 0.000023893 0.000012299 -0.000003615 31 6 0.000014239 0.000091571 0.000020919 32 1 0.000039286 -0.000053699 0.000032681 33 6 -0.000009476 0.000014070 -0.000052265 34 6 -0.000018158 -0.000038364 -0.000096696 35 1 0.000049250 0.000003717 0.000041063 36 1 -0.000011321 -0.000000670 0.000008635 37 1 -0.000104074 0.000025515 0.000072015 38 6 -0.000017736 0.000020374 -0.000016953 39 1 -0.000027716 0.000012003 -0.000005860 40 7 -0.001200382 0.000731982 0.001020523 41 1 -0.000857014 -0.001162046 -0.001331433 42 1 0.001266515 0.001213935 -0.000844697 43 1 0.000717033 -0.000754131 0.001281460 44 1 0.000078444 -0.000023084 -0.000113069 45 1 -0.000007854 -0.000003224 0.000094563 46 6 -0.000081662 0.000040536 -0.000049442 47 1 0.000034451 -0.000037214 -0.000104615 48 1 0.000072359 -0.000038854 0.000056251 49 6 -0.000014487 -0.000112775 -0.000038686 50 6 -0.000102224 -0.000099780 -0.000382896 51 1 -0.000482371 0.000063441 0.000078165 52 1 0.000233851 0.000498881 -0.000008760 53 1 0.000255847 -0.000346475 0.000390468 54 6 0.000039782 -0.000037560 0.000035988 55 1 0.000009796 -0.000064638 -0.000094939 56 6 0.000029509 -0.000049475 0.000092859 57 1 -0.000009779 0.000041837 -0.000060467 58 1 0.000012476 0.000052709 0.000041619 59 17 -0.000008775 0.000044753 -0.000031025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331433 RMS 0.000320170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18227 NET REACTION COORDINATE UP TO THIS POINT = 14.52482 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.817758 -1.333197 1.010559 2 6 0 1.717245 0.799994 0.439817 3 6 0 2.432980 0.786012 -0.695495 4 6 0 2.538493 -0.482645 -1.506081 5 6 0 3.912279 -1.191259 -1.392728 6 6 0 4.107139 -1.811765 -0.038225 7 1 0 1.222059 -0.130952 0.721272 8 1 0 1.755610 -1.186944 -1.206773 9 1 0 2.370927 -0.257323 -2.566129 10 1 0 3.943475 -1.973218 -2.163385 11 1 0 4.708115 -0.479288 -1.631970 12 1 0 3.470062 -2.676633 0.162435 13 6 0 4.757835 -2.010976 2.351730 14 1 0 4.159145 -2.923984 2.333451 15 1 0 5.756581 -2.243653 2.737392 16 1 0 4.306080 -1.333808 3.084121 17 6 0 5.661345 -0.092616 0.965549 18 1 0 5.187813 0.682436 1.577328 19 1 0 6.650252 -0.265557 1.404383 20 1 0 5.783112 0.318959 -0.036083 21 6 0 3.131028 1.980289 -1.284274 22 1 0 2.627569 2.295834 -2.205106 23 1 0 3.151762 2.836687 -0.611340 24 1 0 4.167515 1.753187 -1.560114 25 6 0 1.455075 1.943473 1.370474 26 1 0 1.735065 1.640015 2.387645 27 1 0 2.076857 2.808571 1.127037 28 6 0 -0.032575 2.363031 1.403220 29 1 0 -0.641303 1.485588 1.638074 30 1 0 -0.163573 3.059658 2.240293 31 6 0 -1.318756 2.457048 -0.763966 32 1 0 -1.611818 3.061590 -1.623147 33 6 0 -0.513504 3.034824 0.140784 34 6 0 -0.049334 4.454570 -0.044566 35 1 0 1.044392 4.534360 -0.025457 36 1 0 -0.397028 4.872400 -0.992301 37 1 0 -0.422402 5.094368 0.764770 38 6 0 -1.914183 1.081919 -0.741783 39 1 0 -1.508060 0.479307 0.075361 40 7 0 6.560075 -3.367281 -0.670956 41 1 0 6.174035 -4.033192 -1.342552 42 1 0 7.252047 -2.781395 -1.141374 43 1 0 7.013525 -3.880616 0.086795 44 1 0 5.763118 -2.747570 -0.275228 45 1 0 -1.639059 0.567357 -1.671154 46 6 0 -3.450504 1.118858 -0.619789 47 1 0 -3.715878 1.632088 0.309179 48 1 0 -3.852683 1.728006 -1.440330 49 6 0 -4.097403 -0.243465 -0.653636 50 6 0 -4.032562 -0.963411 -1.970761 51 1 0 -3.003252 -1.223368 -2.234757 52 1 0 -4.621635 -1.878384 -1.991801 53 1 0 -4.405866 -0.314574 -2.768286 54 6 0 -4.692713 -0.725145 0.450011 55 1 0 -4.717854 -0.094848 1.336514 56 6 0 -5.359325 -2.044177 0.601847 57 1 0 -5.058505 -2.536141 1.527533 58 1 0 -5.175109 -2.720946 -0.229670 59 17 0 -7.162848 -1.873006 0.725201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2906401 0.0803610 0.0701593 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.6743075911 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000098 0.000038 0.000053 Rot= 1.000000 0.000008 0.000006 -0.000000 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95886577 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 0.10876527D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716416 -0.000006901 0.000968759 2 6 -0.000044598 0.000008773 -0.000013893 3 6 0.000031451 -0.000014909 -0.000003471 4 6 0.000025802 -0.000036006 0.000003955 5 6 0.000064939 -0.000061330 0.000028367 6 6 -0.000695437 -0.000077702 -0.000712727 7 1 -0.000014854 -0.000007911 0.000005806 8 1 -0.000002248 0.000002932 0.000008414 9 1 0.000011499 -0.000011177 0.000024901 10 1 0.000006198 0.000009643 0.000012050 11 1 -0.000004471 0.000005097 -0.000011691 12 1 0.000092520 -0.000005936 0.000031356 13 6 -0.000366215 0.000101794 -0.000298755 14 1 0.000088278 -0.000031182 -0.000072258 15 1 0.000223009 -0.000076448 0.000045665 16 1 -0.000009782 0.000147722 0.000045572 17 6 -0.000100789 0.000077063 0.000003230 18 1 0.000044105 -0.000034130 -0.000038199 19 1 -0.000088218 -0.000049703 -0.000015062 20 1 0.000024470 0.000014484 -0.000001888 21 6 0.000068566 -0.000078861 -0.000058088 22 1 0.000021446 -0.000008754 0.000040265 23 1 -0.000007620 0.000087389 0.000027056 24 1 -0.000100616 0.000010663 0.000018877 25 6 -0.000017843 -0.000036825 -0.000000431 26 1 -0.000004220 0.000007042 0.000005769 27 1 0.000005798 0.000022111 -0.000005899 28 6 0.000024765 0.000040841 0.000051934 29 1 -0.000003946 -0.000004550 -0.000011295 30 1 -0.000010858 0.000003123 0.000002212 31 6 0.000025331 -0.000113217 -0.000057561 32 1 -0.000012477 0.000011204 -0.000004386 33 6 0.000038511 -0.000025355 0.000042482 34 6 0.000080900 0.000475269 -0.000040304 35 1 -0.000582171 0.000016429 -0.000070084 36 1 0.000164239 -0.000112676 0.000492174 37 1 0.000265171 -0.000285024 -0.000395855 38 6 0.000017975 -0.000062392 0.000078813 39 1 0.000003737 -0.000004075 0.000000381 40 7 0.000623443 -0.000474217 -0.000387982 41 1 0.000569984 0.000725583 0.000751673 42 1 -0.000757722 -0.000781416 0.000510662 43 1 -0.000540550 0.000606735 -0.000886826 44 1 0.000124287 -0.000066334 -0.000023987 45 1 -0.000004168 0.000009794 -0.000018435 46 6 0.000030397 -0.000022950 -0.000046318 47 1 -0.000007884 -0.000002559 0.000015215 48 1 -0.000008913 0.000001789 0.000007133 49 6 -0.000029542 0.000044977 0.000001773 50 6 -0.000188298 0.000350161 0.000666363 51 1 0.000970741 -0.000230124 -0.000134790 52 1 -0.000530210 -0.000764904 0.000070894 53 1 -0.000316550 0.000629577 -0.000652072 54 6 0.000032340 0.000025477 -0.000002253 55 1 -0.000006004 0.000015492 0.000023558 56 6 0.000019163 0.000002731 0.000015395 57 1 0.000004037 -0.000003097 -0.000004413 58 1 -0.000003324 -0.000006557 -0.000002937 59 17 0.000040012 0.000043325 -0.000028843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970741 RMS 0.000266764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18128 NET REACTION COORDINATE UP TO THIS POINT = 14.70611 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.821571 -1.335174 1.010369 2 6 0 1.716756 0.800863 0.439944 3 6 0 2.433287 0.786575 -0.694868 4 6 0 2.538668 -0.481954 -1.505737 5 6 0 3.912579 -1.190334 -1.393041 6 6 0 4.106504 -1.810861 -0.039025 7 1 0 1.221069 -0.129872 0.721352 8 1 0 1.755919 -1.186320 -1.206169 9 1 0 2.370680 -0.256455 -2.565630 10 1 0 3.943987 -1.971997 -2.163954 11 1 0 4.708204 -0.478010 -1.631932 12 1 0 3.470035 -2.675878 0.162047 13 6 0 4.759999 -2.012534 2.350357 14 1 0 4.158945 -2.924081 2.331498 15 1 0 5.759020 -2.248887 2.735046 16 1 0 4.311693 -1.333125 3.083244 17 6 0 5.666145 -0.095477 0.964942 18 1 0 5.193909 0.680682 1.576238 19 1 0 6.654283 -0.270621 1.404556 20 1 0 5.789523 0.315584 -0.036857 21 6 0 3.131110 1.980901 -1.283636 22 1 0 2.626354 2.296779 -2.203391 23 1 0 3.152710 2.837637 -0.610608 24 1 0 4.166694 1.753800 -1.561209 25 6 0 1.454578 1.944461 1.370421 26 1 0 1.735480 1.641595 2.387540 27 1 0 2.075399 2.810093 1.126280 28 6 0 -0.033369 2.362664 1.403829 29 1 0 -0.641150 1.484535 1.638577 30 1 0 -0.164935 3.059019 2.240964 31 6 0 -1.318680 2.454122 -0.763914 32 1 0 -1.612967 3.058416 -1.622817 33 6 0 -0.515464 3.033791 0.141498 34 6 0 -0.054060 4.454554 -0.043656 35 1 0 1.038387 4.533617 -0.048288 36 1 0 -0.421154 4.879995 -0.978811 37 1 0 -0.407588 5.087937 0.777170 38 6 0 -1.913556 1.078803 -0.741603 39 1 0 -1.508664 0.476399 0.076321 40 7 0 6.561955 -3.366250 -0.668689 41 1 0 6.178633 -4.041080 -1.330332 42 1 0 7.249046 -2.784560 -1.147381 43 1 0 7.019095 -3.867758 0.092349 44 1 0 5.764079 -2.746257 -0.276997 45 1 0 -1.638524 0.563459 -1.670633 46 6 0 -3.449906 1.118406 -0.620753 47 1 0 -3.714830 1.632200 0.308108 48 1 0 -3.850361 1.728361 -1.441542 49 6 0 -4.099295 -0.242412 -0.654712 50 6 0 -4.035352 -0.964104 -1.971204 51 1 0 -3.008593 -1.253534 -2.219358 52 1 0 -4.650113 -1.863276 -1.999731 53 1 0 -4.378864 -0.305328 -2.775276 54 6 0 -4.693339 -0.723731 0.449743 55 1 0 -4.717055 -0.093769 1.336521 56 6 0 -5.359831 -2.042727 0.601563 57 1 0 -5.058868 -2.534862 1.527164 58 1 0 -5.175499 -2.719421 -0.230094 59 17 0 -7.163179 -1.871145 0.724827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907819 0.0803278 0.0701389 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.6282555771 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000047 -0.000073 0.000036 Rot= 1.000000 -0.000023 0.000005 0.000009 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888067 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 0.10855307D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788649 -0.000058079 -0.001088056 2 6 0.000022669 -0.000023056 -0.000003322 3 6 -0.000041970 -0.000008121 0.000033928 4 6 -0.000015539 0.000010592 -0.000018313 5 6 -0.000044039 0.000064200 -0.000012080 6 6 0.000750666 0.000249187 0.000875673 7 1 0.000007953 0.000003196 -0.000005582 8 1 0.000013955 0.000002520 -0.000005469 9 1 -0.000009374 0.000001890 -0.000007298 10 1 -0.000007052 -0.000003682 0.000003762 11 1 0.000001278 -0.000003560 0.000014381 12 1 -0.000069696 -0.000000288 0.000007231 13 6 0.000142064 -0.000208644 0.000236912 14 1 0.000051583 0.000089250 0.000068534 15 1 -0.000165849 0.000011404 -0.000004835 16 1 0.000004715 -0.000102396 -0.000034062 17 6 0.000125557 -0.000014170 -0.000025415 18 1 -0.000003381 -0.000040613 -0.000019304 19 1 -0.000001370 0.000074832 -0.000027767 20 1 -0.000003719 -0.000043058 0.000069487 21 6 -0.000108402 0.000144554 0.000138705 22 1 -0.000035497 0.000037652 -0.000103942 23 1 0.000012215 -0.000130773 -0.000062225 24 1 0.000149936 -0.000033458 -0.000007211 25 6 -0.000007211 0.000007472 0.000008018 26 1 -0.000005049 -0.000001111 -0.000004802 27 1 -0.000001855 0.000004137 -0.000007410 28 6 0.000007133 -0.000009216 -0.000000528 29 1 -0.000001485 -0.000020485 0.000005384 30 1 -0.000010785 0.000005124 0.000012410 31 6 0.000014024 0.000010575 0.000027394 32 1 -0.000010747 0.000020638 -0.000025520 33 6 -0.000007807 0.000000210 -0.000012660 34 6 -0.000087742 -0.000397018 0.000104519 35 1 0.000461952 -0.000013499 -0.000010540 36 1 -0.000192390 0.000125364 -0.000470956 37 1 -0.000175034 0.000279912 0.000378825 38 6 -0.000011341 -0.000005070 -0.000002189 39 1 -0.000000147 0.000002946 -0.000012546 40 7 -0.000068167 -0.000122369 -0.000116140 41 1 -0.000125838 -0.000169065 -0.000141341 42 1 0.000258713 0.000247910 -0.000146734 43 1 0.000141644 -0.000139568 0.000268121 44 1 -0.000141941 0.000142181 0.000112470 45 1 -0.000008333 0.000006623 -0.000004474 46 6 -0.000005576 0.000015712 0.000011112 47 1 0.000010525 -0.000010463 -0.000018237 48 1 0.000000716 -0.000009838 0.000018085 49 6 -0.000028878 -0.000028791 0.000024848 50 6 -0.000041323 -0.000000934 0.000176441 51 1 0.000232062 -0.000043178 -0.000050706 52 1 -0.000080437 -0.000114784 0.000013126 53 1 -0.000073331 0.000162353 -0.000131556 54 6 0.000017751 0.000016514 -0.000028603 55 1 -0.000007734 0.000016275 0.000009652 56 6 0.000009779 -0.000036490 -0.000008602 57 1 -0.000002744 0.000010345 -0.000029227 58 1 -0.000008228 0.000018494 0.000029312 59 17 -0.000038226 0.000009713 -0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088056 RMS 0.000168715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16570 NET REACTION COORDINATE UP TO THIS POINT = 14.87180 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.820135 -1.332908 1.010207 2 6 0 1.717982 0.800445 0.439234 3 6 0 2.434126 0.786515 -0.695742 4 6 0 2.540321 -0.482229 -1.506171 5 6 0 3.914495 -1.190182 -1.392687 6 6 0 4.109669 -1.810829 -0.038287 7 1 0 1.222819 -0.130549 0.720496 8 1 0 1.757736 -1.186813 -1.206803 9 1 0 2.372688 -0.257142 -2.566257 10 1 0 3.946135 -1.972027 -2.163369 11 1 0 4.709932 -0.477745 -1.631746 12 1 0 3.472323 -2.675465 0.162595 13 6 0 4.759745 -2.011849 2.351012 14 1 0 4.160642 -2.924153 2.332174 15 1 0 5.758083 -2.246900 2.736375 16 1 0 4.309702 -1.334385 3.084344 17 6 0 5.665031 -0.093230 0.965135 18 1 0 5.190752 0.683410 1.573769 19 1 0 6.652412 -0.266016 1.406734 20 1 0 5.790195 0.315950 -0.036803 21 6 0 3.132905 1.980838 -1.283826 22 1 0 2.629635 2.298420 -2.204407 23 1 0 3.155555 2.835795 -0.609615 24 1 0 4.169474 1.752568 -1.560179 25 6 0 1.454716 1.943777 1.369791 26 1 0 1.736073 1.641163 2.386843 27 1 0 2.074160 2.810391 1.125658 28 6 0 -0.033949 2.359397 1.402754 29 1 0 -0.640389 1.479544 1.634411 30 1 0 -0.167982 3.053290 2.241479 31 6 0 -1.320220 2.455347 -0.763934 32 1 0 -1.615214 3.061604 -1.621174 33 6 0 -0.516022 3.032877 0.141794 34 6 0 -0.051859 4.452702 -0.044030 35 1 0 1.041855 4.526489 -0.068516 36 1 0 -0.433863 4.882836 -0.972739 37 1 0 -0.388403 5.085501 0.786116 38 6 0 -1.915032 1.080063 -0.744821 39 1 0 -1.505978 0.473832 0.067865 40 7 0 6.563608 -3.367454 -0.669300 41 1 0 6.180943 -4.036528 -1.337138 42 1 0 7.254622 -2.783892 -1.140752 43 1 0 7.016260 -3.875333 0.090591 44 1 0 5.765751 -2.746645 -0.276448 45 1 0 -1.644980 0.569357 -1.677577 46 6 0 -3.450540 1.118971 -0.616111 47 1 0 -3.710883 1.628885 0.315883 48 1 0 -3.855040 1.732037 -1.432377 49 6 0 -4.100136 -0.241495 -0.652701 50 6 0 -4.032457 -0.963330 -1.969182 51 1 0 -3.009257 -1.288036 -2.195940 52 1 0 -4.678115 -1.841853 -2.011171 53 1 0 -4.336712 -0.291203 -2.780090 54 6 0 -4.696010 -0.723738 0.450197 55 1 0 -4.721336 -0.094870 1.337729 56 6 0 -5.362337 -2.043064 0.598803 57 1 0 -5.060230 -2.538188 1.522308 58 1 0 -5.179007 -2.717001 -0.235155 59 17 0 -7.165363 -1.871184 0.724954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2908884 0.0802967 0.0701173 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.5789127393 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000146 -0.000038 -0.000046 Rot= 1.000000 -0.000042 0.000014 0.000016 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) = -1298.95887050 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 0.11230068D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001113800 -0.000001757 0.001410736 2 6 -0.000020158 0.000046970 0.000022733 3 6 0.000115396 0.000001213 -0.000097454 4 6 0.000038868 -0.000014953 0.000017086 5 6 0.000043434 -0.000053003 0.000030515 6 6 -0.001043013 -0.000276890 -0.001147761 7 1 -0.000016377 -0.000024202 0.000016646 8 1 -0.000006928 -0.000005928 0.000008343 9 1 0.000016553 -0.000009392 0.000023974 10 1 0.000011073 -0.000004838 -0.000013058 11 1 0.000006513 0.000006914 -0.000018724 12 1 0.000080245 -0.000003011 -0.000018251 13 6 -0.000145817 0.000373056 -0.000250600 14 1 -0.000147790 -0.000146574 -0.000086383 15 1 0.000272253 0.000015147 -0.000000205 16 1 -0.000028844 0.000057159 0.000000232 17 6 -0.000163942 -0.000044662 0.000029531 18 1 -0.000046497 0.000113017 0.000071334 19 1 0.000055722 -0.000110832 0.000080759 20 1 -0.000002767 0.000089634 -0.000166118 21 6 0.000303348 -0.000303390 -0.000316481 22 1 0.000091057 -0.000084279 0.000217953 23 1 -0.000041464 0.000279652 0.000129793 24 1 -0.000376879 0.000075033 0.000052951 25 6 -0.000016158 -0.000020106 -0.000014603 26 1 -0.000012376 0.000000470 0.000002261 27 1 0.000006068 -0.000005548 -0.000002403 28 6 0.000050012 -0.000016159 0.000003922 29 1 -0.000017836 -0.000023588 0.000015269 30 1 0.000008045 0.000030674 0.000031727 31 6 -0.000095071 -0.000034853 -0.000083232 32 1 -0.000009425 0.000030531 -0.000040223 33 6 0.000076229 0.000086236 0.000031560 34 6 -0.000018953 0.000330468 -0.000142816 35 1 -0.000267077 0.000016882 0.000071246 36 1 0.000200550 -0.000109407 0.000396912 37 1 0.000099288 -0.000242154 -0.000328779 38 6 -0.000078527 0.000069400 -0.000003826 39 1 0.000066489 -0.000088772 0.000130057 40 7 -0.000117811 0.000391525 0.000254139 41 1 -0.000108752 -0.000136914 -0.000139833 42 1 0.000071754 0.000011873 -0.000077822 43 1 0.000007789 -0.000050473 0.000070532 44 1 0.000119248 -0.000191255 -0.000103366 45 1 0.000037873 -0.000081679 -0.000143904 46 6 0.000015575 -0.000048502 -0.000000516 47 1 -0.000039265 0.000065235 0.000120526 48 1 -0.000042095 0.000056183 -0.000064705 49 6 0.000057988 0.000057054 0.000002863 50 6 0.000165186 -0.000278399 -0.000663846 51 1 -0.000897738 0.000269444 0.000118693 52 1 0.000538757 0.000597109 -0.000050288 53 1 0.000231491 -0.000618950 0.000593383 54 6 -0.000044534 0.000022767 0.000046648 55 1 -0.000000322 -0.000009515 -0.000004696 56 6 -0.000049446 0.000028323 -0.000020167 57 1 0.000019631 -0.000026549 0.000042504 58 1 0.000007721 -0.000041526 -0.000053094 59 17 -0.000072094 -0.000013906 0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410736 RMS 0.000247151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18137 NET REACTION COORDINATE UP TO THIS POINT = 15.05318 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.822166 -1.333183 1.010872 2 6 0 1.718146 0.799537 0.438788 3 6 0 2.435316 0.786339 -0.695647 4 6 0 2.542236 -0.481804 -1.506835 5 6 0 3.916378 -1.189478 -1.392733 6 6 0 4.110125 -1.810108 -0.038426 7 1 0 1.222804 -0.131634 0.719229 8 1 0 1.759623 -1.186712 -1.208387 9 1 0 2.375287 -0.256107 -2.566845 10 1 0 3.948695 -1.971188 -2.163586 11 1 0 4.711926 -0.476865 -1.631097 12 1 0 3.473126 -2.675000 0.162106 13 6 0 4.760731 -2.011340 2.351201 14 1 0 4.160727 -2.923363 2.332175 15 1 0 5.759330 -2.246760 2.736498 16 1 0 4.311071 -1.333115 3.084107 17 6 0 5.666230 -0.093004 0.966203 18 1 0 5.192514 0.682707 1.576670 19 1 0 6.654109 -0.266546 1.406609 20 1 0 5.790096 0.317815 -0.035404 21 6 0 3.133606 1.981175 -1.282982 22 1 0 2.630339 2.297666 -2.203597 23 1 0 3.154340 2.836952 -0.609204 24 1 0 4.170110 1.754307 -1.558909 25 6 0 1.454920 1.942284 1.369995 26 1 0 1.735437 1.638674 2.386956 27 1 0 2.075490 2.808366 1.126881 28 6 0 -0.033214 2.359715 1.403012 29 1 0 -0.640685 1.480950 1.636238 30 1 0 -0.165711 3.054885 2.241000 31 6 0 -1.319881 2.454484 -0.763679 32 1 0 -1.614335 3.059889 -1.621782 33 6 0 -0.515042 3.032362 0.141405 34 6 0 -0.051251 4.452329 -0.044072 35 1 0 1.042020 4.528921 -0.051582 36 1 0 -0.419936 4.878194 -0.979349 37 1 0 -0.401791 5.087047 0.777997 38 6 0 -1.915326 1.079396 -0.742550 39 1 0 -1.507988 0.475007 0.072613 40 7 0 6.563278 -3.367482 -0.670661 41 1 0 6.179357 -4.036861 -1.337764 42 1 0 7.254199 -2.784802 -1.143320 43 1 0 7.016289 -3.875406 0.089057 44 1 0 5.766206 -2.746646 -0.277426 45 1 0 -1.642960 0.566434 -1.673575 46 6 0 -3.451231 1.118343 -0.617237 47 1 0 -3.713821 1.629829 0.313414 48 1 0 -3.854055 1.730037 -1.435457 49 6 0 -4.100556 -0.242458 -0.652847 50 6 0 -4.034391 -0.963056 -1.969791 51 1 0 -3.006812 -1.249993 -2.217886 52 1 0 -4.647215 -1.863441 -1.999484 53 1 0 -4.378977 -0.304056 -2.773354 54 6 0 -4.696985 -0.724083 0.450147 55 1 0 -4.722057 -0.094651 1.337273 56 6 0 -5.364470 -2.042769 0.599989 57 1 0 -5.063643 -2.536639 1.524604 58 1 0 -5.180916 -2.718169 -0.232762 59 17 0 -7.167667 -1.870105 0.724181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2909519 0.0802572 0.0700930 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.4562847780 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000020 0.000016 0.000027 Rot= 1.000000 -0.000033 0.000008 0.000010 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888474 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10878739D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185396 0.000010905 0.000201512 2 6 0.000022063 0.000006106 -0.000034944 3 6 0.000008870 -0.000004829 0.000020652 4 6 0.000010131 -0.000002192 0.000003450 5 6 0.000017030 -0.000001428 -0.000015029 6 6 -0.000163433 -0.000054720 -0.000194731 7 1 -0.000007918 -0.000013666 0.000000193 8 1 -0.000018970 -0.000016223 0.000008383 9 1 0.000002237 0.000000836 -0.000009777 10 1 0.000002993 0.000004379 -0.000001229 11 1 -0.000012206 -0.000012366 0.000002412 12 1 0.000017054 0.000004684 -0.000001925 13 6 -0.000024132 0.000036307 -0.000028862 14 1 -0.000015682 -0.000018059 -0.000020186 15 1 0.000063565 -0.000002928 0.000016628 16 1 -0.000018314 0.000016745 0.000010787 17 6 -0.000038225 -0.000040341 0.000001507 18 1 -0.000028563 0.000042193 0.000031779 19 1 0.000048063 -0.000028957 0.000034827 20 1 0.000004121 0.000018711 -0.000057349 21 6 0.000075153 -0.000055104 -0.000064983 22 1 0.000022255 -0.000006160 0.000034816 23 1 -0.000009865 0.000064929 0.000025035 24 1 -0.000098417 0.000009381 0.000025437 25 6 -0.000003569 0.000008096 -0.000006075 26 1 0.000001872 -0.000003440 0.000018827 27 1 0.000002572 0.000011261 -0.000002397 28 6 0.000008050 0.000000402 0.000005272 29 1 -0.000002066 -0.000002575 0.000001163 30 1 -0.000003000 0.000009552 0.000011747 31 6 -0.000016299 -0.000013239 -0.000005862 32 1 -0.000003496 0.000004301 -0.000007857 33 6 0.000010945 0.000019941 0.000004407 34 6 -0.000038072 0.000002554 -0.000034776 35 1 0.000023000 -0.000001832 0.000007602 36 1 0.000008767 -0.000000745 0.000020751 37 1 -0.000009367 -0.000005123 0.000005491 38 6 -0.000001580 0.000011285 0.000015231 39 1 0.000019712 -0.000019571 0.000024811 40 7 -0.000048092 0.000050095 0.000086398 41 1 -0.000032852 -0.000041109 -0.000048473 42 1 0.000064835 0.000039912 -0.000057846 43 1 0.000008695 -0.000015124 0.000036790 44 1 0.000013899 -0.000024513 -0.000014652 45 1 0.000007671 -0.000019480 -0.000036031 46 6 0.000015548 -0.000014769 -0.000009712 47 1 -0.000010213 0.000029459 0.000046273 48 1 -0.000025717 0.000029413 -0.000036392 49 6 -0.000001211 -0.000007123 -0.000006804 50 6 -0.000014279 0.000050482 0.000115267 51 1 0.000149185 -0.000038142 -0.000017819 52 1 -0.000097482 -0.000141868 0.000009396 53 1 -0.000052787 0.000117708 -0.000116096 54 6 0.000007213 0.000015672 -0.000000207 55 1 0.000001611 0.000011547 0.000006083 56 6 -0.000022084 -0.000003144 -0.000001864 57 1 0.000012171 -0.000017177 0.000029244 58 1 -0.000000372 -0.000022510 -0.000019419 59 17 -0.000016412 0.000021600 -0.000010877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201512 RMS 0.000044471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16272 NET REACTION COORDINATE UP TO THIS POINT = 15.21590 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.826223 -1.335203 1.008973 2 6 0 1.717612 0.798987 0.440989 3 6 0 2.434731 0.785889 -0.693353 4 6 0 2.541521 -0.482083 -1.504963 5 6 0 3.916360 -1.189025 -1.393235 6 6 0 4.112155 -1.810657 -0.039662 7 1 0 1.222387 -0.132256 0.721374 8 1 0 1.759648 -1.187580 -1.205691 9 1 0 2.372949 -0.256124 -2.564737 10 1 0 3.948231 -1.970122 -2.164672 11 1 0 4.711094 -0.475760 -1.632073 12 1 0 3.475351 -2.675585 0.161079 13 6 0 4.766540 -2.014696 2.348816 14 1 0 4.165826 -2.926078 2.329858 15 1 0 5.765600 -2.251296 2.732241 16 1 0 4.318496 -1.336960 3.083145 17 6 0 5.671451 -0.095842 0.964176 18 1 0 5.199634 0.679908 1.576358 19 1 0 6.660045 -0.271007 1.402784 20 1 0 5.794009 0.315796 -0.037354 21 6 0 3.132661 1.980949 -1.280623 22 1 0 2.629823 2.296933 -2.201722 23 1 0 3.152693 2.837071 -0.607137 24 1 0 4.169389 1.754281 -1.555740 25 6 0 1.454184 1.941871 1.372110 26 1 0 1.735076 1.638614 2.389143 27 1 0 2.074439 2.808128 1.128649 28 6 0 -0.034083 2.359158 1.405414 29 1 0 -0.641365 1.480611 1.639875 30 1 0 -0.166182 3.055334 2.242641 31 6 0 -1.318551 2.450185 -0.762982 32 1 0 -1.612030 3.054298 -1.622337 33 6 0 -0.516069 3.030089 0.142951 34 6 0 -0.056034 4.451330 -0.042002 35 1 0 1.037021 4.532957 -0.037450 36 1 0 -0.416639 4.872922 -0.982410 37 1 0 -0.418629 5.086745 0.774460 38 6 0 -1.914629 1.075431 -0.740566 39 1 0 -1.511774 0.473219 0.078462 40 7 0 6.569576 -3.364250 -0.667805 41 1 0 6.186475 -4.039896 -1.329390 42 1 0 7.256860 -2.782098 -1.146602 43 1 0 7.026319 -3.865571 0.094334 44 1 0 5.770733 -2.744568 -0.276715 45 1 0 -1.638784 0.559083 -1.668763 46 6 0 -3.451136 1.117466 -0.621982 47 1 0 -3.716372 1.632307 0.306176 48 1 0 -3.849291 1.727675 -1.443655 49 6 0 -4.103160 -0.242117 -0.655773 50 6 0 -4.043873 -0.962071 -1.973165 51 1 0 -3.015171 -1.239034 -2.231680 52 1 0 -4.648868 -1.869044 -1.996182 53 1 0 -4.403327 -0.305753 -2.773735 54 6 0 -4.696236 -0.722905 0.449465 55 1 0 -4.717082 -0.093156 1.336432 56 6 0 -5.365793 -2.040274 0.602054 57 1 0 -5.067450 -2.531647 1.528925 58 1 0 -5.181567 -2.718642 -0.228287 59 17 0 -7.169098 -1.864693 0.721920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2912821 0.0801831 0.0700541 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.2748133600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.62D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000031 -0.000092 0.000072 Rot= 1.000000 -0.000125 0.000036 0.000043 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) = -1298.95888313 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 0.10844228D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139061 -0.000015847 0.000189670 2 6 -0.000055458 0.000020066 0.000089681 3 6 0.000049799 -0.000003207 -0.000083070 4 6 0.000007792 -0.000013609 -0.000010183 5 6 -0.000010428 -0.000006303 0.000038123 6 6 -0.000178391 0.000019940 -0.000146774 7 1 -0.000011041 -0.000012090 0.000018402 8 1 0.000021249 0.000012148 -0.000001850 9 1 0.000010676 -0.000009945 0.000033146 10 1 -0.000003311 -0.000005769 -0.000003370 11 1 0.000013995 0.000012824 0.000002123 12 1 0.000004153 -0.000016813 -0.000002108 13 6 -0.000002538 0.000110713 -0.000066183 14 1 -0.000061573 -0.000107112 -0.000024992 15 1 0.000058791 0.000004338 0.000026671 16 1 -0.000003366 0.000029094 0.000015590 17 6 -0.000006340 0.000048910 0.000030886 18 1 0.000025067 -0.000032282 -0.000028285 19 1 -0.000044216 0.000007570 -0.000009700 20 1 0.000007233 0.000011304 -0.000002200 21 6 0.000078479 -0.000022569 -0.000078401 22 1 0.000039998 -0.000022252 0.000070891 23 1 -0.000018991 0.000012101 -0.000004004 24 1 -0.000073383 0.000032345 0.000006415 25 6 -0.000006210 -0.000004168 0.000008216 26 1 -0.000012585 0.000004315 -0.000020009 27 1 -0.000006565 -0.000014753 -0.000002730 28 6 0.000010321 0.000001949 -0.000002577 29 1 -0.000005919 -0.000020989 0.000005478 30 1 -0.000006374 -0.000001216 0.000005757 31 6 0.000020486 0.000024530 0.000024502 32 1 -0.000004425 0.000016531 -0.000002957 33 6 -0.000004286 0.000000197 -0.000017859 34 6 0.000033471 0.000050717 -0.000021887 35 1 -0.000080455 -0.000018388 -0.000018279 36 1 0.000028155 0.000004234 0.000053627 37 1 0.000039079 -0.000040318 -0.000037888 38 6 -0.000013630 -0.000005161 0.000008902 39 1 0.000007118 -0.000002170 0.000003470 40 7 -0.000008300 -0.000276683 -0.000045126 41 1 0.000051117 0.000072574 0.000057934 42 1 0.000017770 -0.000005071 0.000043780 43 1 -0.000010929 0.000108673 -0.000112965 44 1 -0.000009356 0.000064445 0.000021398 45 1 -0.000010125 -0.000001771 -0.000013007 46 6 -0.000007220 0.000016445 0.000013090 47 1 0.000007635 0.000005267 -0.000004547 48 1 -0.000012724 -0.000001988 0.000008330 49 6 -0.000015897 -0.000007618 0.000044912 50 6 0.000026567 -0.000254031 -0.000360846 51 1 -0.000432329 0.000083716 0.000055385 52 1 0.000283055 0.000384474 -0.000063422 53 1 0.000150865 -0.000276828 0.000328131 54 6 0.000020845 0.000005116 -0.000034632 55 1 -0.000008098 0.000027430 0.000032209 56 6 0.000016954 -0.000044967 -0.000007497 57 1 -0.000013850 0.000019498 -0.000049110 58 1 -0.000016967 0.000028225 0.000039240 59 17 -0.000014453 0.000004229 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432329 RMS 0.000082351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18565 NET REACTION COORDINATE UP TO THIS POINT = 15.40155 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.831421 -1.335541 1.010264 2 6 0 1.717011 0.797629 0.442590 3 6 0 2.436291 0.785516 -0.690505 4 6 0 2.544540 -0.481720 -1.502963 5 6 0 3.919838 -1.187493 -1.391406 6 6 0 4.115758 -1.809748 -0.038296 7 1 0 1.221707 -0.133998 0.721594 8 1 0 1.763280 -1.188124 -1.204407 9 1 0 2.376060 -0.255117 -2.562557 10 1 0 3.952463 -1.968081 -2.163397 11 1 0 4.714107 -0.473432 -1.629642 12 1 0 3.479338 -2.674962 0.162348 13 6 0 4.772403 -2.015564 2.349582 14 1 0 4.169494 -2.925668 2.330999 15 1 0 5.771751 -2.254326 2.730909 16 1 0 4.327142 -1.337420 3.085308 17 6 0 5.676224 -0.095888 0.965535 18 1 0 5.204680 0.679348 1.578579 19 1 0 6.665071 -0.271152 1.403391 20 1 0 5.798051 0.316593 -0.035762 21 6 0 3.134557 1.981290 -1.275818 22 1 0 2.632345 2.297864 -2.196840 23 1 0 3.153326 2.836975 -0.601461 24 1 0 4.171429 1.755646 -1.550301 25 6 0 1.451125 1.939792 1.373817 26 1 0 1.729175 1.635732 2.391342 27 1 0 2.072054 2.806178 1.132746 28 6 0 -0.037297 2.356780 1.403380 29 1 0 -0.644953 1.477935 1.635710 30 1 0 -0.171849 3.052291 2.240790 31 6 0 -1.320127 2.450353 -0.765678 32 1 0 -1.612633 3.055192 -1.624845 33 6 0 -0.516642 3.028590 0.140356 34 6 0 -0.052428 4.448374 -0.044993 35 1 0 1.040744 4.525433 -0.046622 36 1 0 -0.416219 4.872947 -0.982553 37 1 0 -0.407642 5.083799 0.774295 38 6 0 -1.917317 1.076022 -0.743941 39 1 0 -1.511777 0.471853 0.072304 40 7 0 6.572370 -3.362800 -0.674528 41 1 0 6.187978 -4.036763 -1.336767 42 1 0 7.258411 -2.779686 -1.153322 43 1 0 7.031070 -3.865723 0.085002 44 1 0 5.774667 -2.743977 -0.280200 45 1 0 -1.644897 0.561641 -1.674215 46 6 0 -3.453299 1.117719 -0.620100 47 1 0 -3.715782 1.630699 0.309836 48 1 0 -3.854339 1.729324 -1.439327 49 6 0 -4.105076 -0.241937 -0.654857 50 6 0 -4.041780 -0.962751 -1.971826 51 1 0 -3.015605 -1.253335 -2.220346 52 1 0 -4.657950 -1.860663 -2.001727 53 1 0 -4.384075 -0.302298 -2.774832 54 6 0 -4.701397 -0.722117 0.448836 55 1 0 -4.724637 -0.092329 1.335769 56 6 0 -5.371512 -2.039345 0.599467 57 1 0 -5.072136 -2.533127 1.524592 58 1 0 -5.189030 -2.715720 -0.232730 59 17 0 -7.174351 -1.862743 0.722738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2915225 0.0800768 0.0699840 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1892.0049250388 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000248 -0.000056 -0.000105 Rot= 1.000000 -0.000101 0.000023 0.000020 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888526 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11078859D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185731 0.000033503 -0.000220176 2 6 0.000008453 -0.000009888 -0.000000055 3 6 -0.000016797 -0.000004011 0.000039133 4 6 0.000006914 -0.000000455 -0.000013462 5 6 0.000005947 0.000013411 -0.000006773 6 6 0.000174763 0.000008028 0.000181773 7 1 -0.000008298 -0.000010523 -0.000001528 8 1 -0.000006767 -0.000003492 -0.000000304 9 1 -0.000003482 0.000000436 -0.000006886 10 1 -0.000007524 0.000002619 0.000003011 11 1 -0.000011934 -0.000012294 0.000010621 12 1 -0.000032302 0.000002210 -0.000014544 13 6 -0.000038828 0.000012999 0.000020132 14 1 0.000033435 -0.000049851 -0.000014482 15 1 0.000042398 -0.000039337 0.000059412 16 1 0.000007677 0.000021979 -0.000025898 17 6 0.000020986 0.000034541 0.000043459 18 1 0.000014954 -0.000037510 -0.000023651 19 1 -0.000001654 0.000019335 -0.000002166 20 1 0.000007571 -0.000015063 0.000007231 21 6 -0.000043164 0.000106939 0.000081045 22 1 -0.000005738 0.000023782 -0.000044110 23 1 0.000000167 -0.000085958 -0.000061974 24 1 0.000057629 -0.000014596 -0.000001880 25 6 -0.000019820 -0.000003538 0.000006769 26 1 -0.000000470 0.000000114 -0.000002647 27 1 0.000001431 0.000012841 -0.000004310 28 6 0.000023939 -0.000000335 -0.000001422 29 1 -0.000005595 -0.000013899 0.000003643 30 1 0.000005040 0.000004852 0.000001987 31 6 -0.000018698 -0.000017973 -0.000016890 32 1 -0.000004733 0.000005076 -0.000009822 33 6 0.000021426 -0.000007052 0.000016747 34 6 0.000015782 -0.000077206 0.000010376 35 1 0.000071925 0.000005945 -0.000001326 36 1 -0.000049510 0.000024166 -0.000088894 37 1 -0.000031577 0.000076599 0.000091195 38 6 0.000000728 0.000002691 -0.000003341 39 1 0.000015323 -0.000013569 0.000010106 40 7 -0.000132181 -0.000172876 -0.000008680 41 1 -0.000039220 -0.000034582 -0.000043740 42 1 0.000170133 0.000155685 -0.000094060 43 1 0.000054432 -0.000016238 0.000093770 44 1 -0.000048173 0.000058810 0.000048059 45 1 0.000002698 -0.000008022 -0.000016480 46 6 -0.000002988 0.000005553 0.000004851 47 1 0.000002284 0.000004757 0.000013729 48 1 -0.000010622 0.000012221 -0.000006698 49 6 -0.000021636 0.000003131 0.000031118 50 6 -0.000055723 0.000108562 0.000237566 51 1 0.000317695 -0.000078461 -0.000039708 52 1 -0.000154096 -0.000232087 0.000036117 53 1 -0.000106601 0.000199332 -0.000248177 54 6 0.000015166 0.000029227 -0.000018426 55 1 0.000007431 0.000008558 0.000001668 56 6 -0.000016995 -0.000008893 -0.000009856 57 1 0.000020978 -0.000018428 0.000024176 58 1 0.000004623 -0.000025085 -0.000020524 59 17 -0.000051073 0.000013320 -0.000004805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317695 RMS 0.000065824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17672 NET REACTION COORDINATE UP TO THIS POINT = 15.57827 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.830984 -1.332225 1.011220 2 6 0 1.719644 0.795395 0.439443 3 6 0 2.439373 0.785517 -0.693329 4 6 0 2.549582 -0.480741 -1.506966 5 6 0 3.924633 -1.186451 -1.392176 6 6 0 4.118091 -1.807947 -0.038242 7 1 0 1.224734 -0.136958 0.716677 8 1 0 1.767620 -1.187476 -1.211179 9 1 0 2.383933 -0.253181 -2.566766 10 1 0 3.958726 -1.967403 -2.163767 11 1 0 4.719420 -0.472558 -1.629152 12 1 0 3.480131 -2.672238 0.161752 13 6 0 4.769566 -2.011425 2.350909 14 1 0 4.167067 -2.921859 2.331488 15 1 0 5.768217 -2.250449 2.734408 16 1 0 4.323212 -1.332517 3.085181 17 6 0 5.675837 -0.092494 0.967717 18 1 0 5.202203 0.683046 1.578571 19 1 0 6.663422 -0.266954 1.408637 20 1 0 5.800466 0.319056 -0.033589 21 6 0 3.137560 1.982393 -1.276512 22 1 0 2.635914 2.300303 -2.197546 23 1 0 3.155998 2.836685 -0.600818 24 1 0 4.174911 1.757275 -1.550724 25 6 0 1.452903 1.935824 1.372450 26 1 0 1.730761 1.630096 2.389481 27 1 0 2.073532 2.802891 1.133107 28 6 0 -0.035612 2.351999 1.402270 29 1 0 -0.643009 1.472337 1.632304 30 1 0 -0.170793 3.045516 2.241226 31 6 0 -1.320809 2.451254 -0.765081 32 1 0 -1.614128 3.058298 -1.622402 33 6 0 -0.515144 3.026686 0.140886 34 6 0 -0.048620 4.445969 -0.043022 35 1 0 1.044914 4.520203 -0.052140 36 1 0 -0.417862 4.874017 -0.977124 37 1 0 -0.396478 5.080284 0.780633 38 6 0 -1.918839 1.077261 -0.745804 39 1 0 -1.508498 0.469039 0.065024 40 7 0 6.568963 -3.366482 -0.674396 41 1 0 6.183249 -4.036234 -1.340308 42 1 0 7.258360 -2.783323 -1.149213 43 1 0 7.024493 -3.873967 0.084350 44 1 0 5.772774 -2.745665 -0.279214 45 1 0 -1.652231 0.567362 -1.680142 46 6 0 -3.454022 1.118684 -0.612676 47 1 0 -3.711242 1.626532 0.321438 48 1 0 -3.859573 1.734720 -1.426259 49 6 0 -4.106321 -0.240450 -0.651433 50 6 0 -4.037421 -0.960821 -1.968551 51 1 0 -3.011678 -1.268148 -2.203210 52 1 0 -4.667569 -1.849756 -2.005963 53 1 0 -4.358927 -0.294786 -2.776962 54 6 0 -4.706245 -0.722427 0.449483 55 1 0 -4.731774 -0.094646 1.337685 56 6 0 -5.376695 -2.040062 0.595553 57 1 0 -5.076386 -2.537611 1.518462 58 1 0 -5.195165 -2.713346 -0.239471 59 17 0 -7.179335 -1.863177 0.721448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2916921 0.0800277 0.0699534 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.9466171238 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000165 0.000002 0.000030 Rot= 1.000000 -0.000141 0.000043 0.000056 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) = -1298.95888470 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11183978D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096742 -0.000022005 0.000086296 2 6 -0.000013223 0.000011908 -0.000001321 3 6 0.000034501 -0.000014358 -0.000019113 4 6 0.000020234 -0.000005522 0.000002252 5 6 0.000025922 0.000004783 -0.000015468 6 6 -0.000077845 0.000049799 -0.000113712 7 1 -0.000011070 -0.000015678 0.000007712 8 1 -0.000023907 -0.000022585 0.000011648 9 1 -0.000000745 0.000004107 -0.000020885 10 1 0.000000548 0.000004211 -0.000000946 11 1 -0.000009433 -0.000004581 -0.000002032 12 1 0.000043848 -0.000012688 0.000032759 13 6 0.000064307 -0.000077361 0.000006463 14 1 -0.000012861 0.000030584 0.000023943 15 1 -0.000035977 0.000045903 -0.000017275 16 1 -0.000036896 -0.000016207 0.000023003 17 6 -0.000014452 -0.000038425 -0.000040026 18 1 -0.000018030 0.000017958 0.000011287 19 1 -0.000005933 -0.000015601 -0.000004017 20 1 0.000007645 -0.000005688 -0.000009783 21 6 0.000098524 -0.000054925 -0.000099809 22 1 0.000027383 -0.000001456 0.000048250 23 1 -0.000017227 0.000075732 0.000031637 24 1 -0.000107307 0.000011589 0.000027860 25 6 -0.000004102 0.000005959 -0.000005259 26 1 0.000005362 -0.000004110 0.000028314 27 1 0.000006903 0.000018165 -0.000004664 28 6 -0.000007036 -0.000010797 0.000006383 29 1 0.000003184 0.000002348 0.000005876 30 1 -0.000007087 0.000006197 0.000010893 31 6 0.000010219 0.000025049 0.000023984 32 1 -0.000002567 0.000007365 -0.000010305 33 6 -0.000006228 0.000007423 -0.000006548 34 6 -0.000001786 0.000044558 -0.000005301 35 1 -0.000053699 0.000000289 0.000000692 36 1 0.000025466 -0.000004805 0.000042269 37 1 0.000004106 -0.000046508 -0.000047563 38 6 -0.000006333 0.000012036 0.000020923 39 1 0.000018846 -0.000020159 0.000025913 40 7 0.000085210 0.000071892 0.000050541 41 1 0.000039200 0.000032284 0.000032306 42 1 -0.000066878 -0.000105014 0.000019726 43 1 -0.000067103 0.000049240 -0.000087780 44 1 0.000025700 -0.000041100 -0.000015550 45 1 0.000005895 -0.000027644 -0.000034035 46 6 0.000033590 -0.000010578 -0.000000034 47 1 -0.000007139 0.000048207 0.000052272 48 1 -0.000032184 0.000039576 -0.000061201 49 6 0.000006315 -0.000045978 -0.000048329 50 6 0.000058149 -0.000133510 -0.000283342 51 1 -0.000349970 0.000098308 0.000031684 52 1 0.000176725 0.000234299 -0.000045229 53 1 0.000110667 -0.000230347 0.000320036 54 6 -0.000000068 -0.000009627 -0.000019219 55 1 0.000001816 0.000038278 0.000034090 56 6 -0.000009274 -0.000026529 -0.000009097 57 1 -0.000007117 0.000004125 -0.000008131 58 1 -0.000011319 0.000015993 0.000025363 59 17 -0.000012212 0.000005622 -0.000008400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349970 RMS 0.000062847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18892 NET REACTION COORDINATE UP TO THIS POINT = 15.76718 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.834131 -1.333674 1.009551 2 6 0 1.721057 0.795754 0.439588 3 6 0 2.441561 0.786132 -0.692812 4 6 0 2.551713 -0.479746 -1.507082 5 6 0 3.926880 -1.185429 -1.393432 6 6 0 4.120653 -1.808090 -0.040169 7 1 0 1.225841 -0.136621 0.716279 8 1 0 1.769961 -1.186718 -1.211287 9 1 0 2.385525 -0.251640 -2.566676 10 1 0 3.960793 -1.965726 -2.165685 11 1 0 4.721536 -0.471263 -1.630047 12 1 0 3.483421 -2.673051 0.159245 13 6 0 4.773141 -2.014079 2.348630 14 1 0 4.170586 -2.924466 2.328834 15 1 0 5.771830 -2.252956 2.731561 16 1 0 4.326756 -1.336089 3.083641 17 6 0 5.678711 -0.093776 0.966567 18 1 0 5.205380 0.681315 1.578169 19 1 0 6.666489 -0.268462 1.406773 20 1 0 5.802855 0.318431 -0.034480 21 6 0 3.140174 1.983187 -1.275214 22 1 0 2.639093 2.301278 -2.196379 23 1 0 3.157905 2.837429 -0.599316 24 1 0 4.177634 1.758371 -1.548807 25 6 0 1.454133 1.935751 1.373090 26 1 0 1.733391 1.630107 2.389782 27 1 0 2.073658 2.803500 1.133306 28 6 0 -0.034779 2.350458 1.404566 29 1 0 -0.641031 1.470181 1.635296 30 1 0 -0.169682 3.043891 2.243617 31 6 0 -1.321013 2.447984 -0.762335 32 1 0 -1.614802 3.054536 -1.619844 33 6 0 -0.516005 3.024490 0.143491 34 6 0 -0.052192 4.444692 -0.040098 35 1 0 1.041055 4.521817 -0.045067 36 1 0 -0.419066 4.871168 -0.975737 37 1 0 -0.404851 5.078527 0.781704 38 6 0 -1.918776 1.073846 -0.742378 39 1 0 -1.511697 0.467485 0.071520 40 7 0 6.574429 -3.365936 -0.672176 41 1 0 6.189579 -4.039078 -1.335076 42 1 0 7.262992 -2.784284 -1.149634 43 1 0 7.030613 -3.869600 0.088549 44 1 0 5.777478 -2.744960 -0.279400 45 1 0 -1.648790 0.561575 -1.674510 46 6 0 -3.454442 1.116508 -0.615085 47 1 0 -3.714504 1.627368 0.316685 48 1 0 -3.856553 1.730683 -1.431884 49 6 0 -4.108112 -0.242152 -0.652212 50 6 0 -4.042391 -0.962583 -1.969371 51 1 0 -3.016045 -1.257228 -2.213726 52 1 0 -4.661909 -1.858364 -2.001818 53 1 0 -4.378995 -0.300506 -2.773840 54 6 0 -4.708258 -0.721923 0.449593 55 1 0 -4.732454 -0.092794 1.337022 56 6 0 -5.381559 -2.037842 0.597425 57 1 0 -5.084860 -2.533482 1.522485 58 1 0 -5.199149 -2.713642 -0.235348 59 17 0 -7.184257 -1.857127 0.717823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2920077 0.0799274 0.0698899 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.6793890337 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000130 -0.000114 0.000098 Rot= 1.000000 -0.000166 0.000039 0.000065 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) = -1298.95888691 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11028330D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019875 0.000020070 -0.000038825 2 6 0.000052359 -0.000005190 -0.000065238 3 6 -0.000014929 -0.000003179 0.000058800 4 6 0.000008882 -0.000001842 0.000005537 5 6 0.000010079 0.000005649 -0.000024817 6 6 0.000014487 -0.000010960 -0.000001383 7 1 -0.000002906 -0.000009602 -0.000007118 8 1 -0.000023058 -0.000020535 0.000006318 9 1 -0.000002875 0.000005339 -0.000027351 10 1 0.000001282 0.000009619 0.000006119 11 1 -0.000015737 -0.000014474 0.000004501 12 1 0.000006386 0.000004662 0.000001076 13 6 -0.000030385 -0.000049562 -0.000034817 14 1 0.000016933 0.000005708 -0.000007779 15 1 0.000069227 -0.000011000 0.000046767 16 1 -0.000037193 0.000038513 0.000040089 17 6 -0.000012055 -0.000040791 -0.000004231 18 1 -0.000026674 0.000029200 0.000025351 19 1 0.000049426 -0.000011669 0.000027220 20 1 0.000004761 0.000002468 -0.000034009 21 6 0.000026988 -0.000012416 -0.000001319 22 1 0.000000517 0.000011520 -0.000014394 23 1 -0.000004176 0.000030740 0.000009399 24 1 -0.000044045 -0.000007821 0.000022507 25 6 -0.000001613 0.000008595 -0.000008195 26 1 -0.000000515 -0.000005308 0.000024597 27 1 0.000001942 0.000008481 -0.000007038 28 6 -0.000002223 -0.000012158 0.000006550 29 1 0.000003780 0.000005597 0.000003236 30 1 -0.000010703 0.000011642 0.000016461 31 6 -0.000002825 -0.000009356 0.000009064 32 1 -0.000008005 0.000008401 -0.000014633 33 6 0.000005574 0.000004925 -0.000004503 34 6 0.000002595 -0.000023008 -0.000013035 35 1 0.000011192 -0.000004175 -0.000004605 36 1 -0.000005155 0.000009979 -0.000014239 37 1 -0.000010628 0.000017457 0.000025888 38 6 0.000007760 0.000012612 0.000007762 39 1 0.000005350 -0.000003560 0.000005796 40 7 0.000016308 -0.000052748 0.000014658 41 1 0.000007817 -0.000005301 -0.000004000 42 1 0.000024332 0.000024794 -0.000034663 43 1 -0.000010847 -0.000000307 -0.000003345 44 1 -0.000025053 0.000031943 0.000020389 45 1 0.000004698 -0.000004915 -0.000013931 46 6 0.000004473 -0.000002005 -0.000002883 47 1 -0.000006026 0.000008921 0.000014689 48 1 -0.000011646 0.000011330 -0.000016694 49 6 -0.000008784 -0.000013132 0.000005539 50 6 -0.000016101 0.000058764 0.000124225 51 1 0.000125089 -0.000025998 -0.000011980 52 1 -0.000077589 -0.000103591 0.000015208 53 1 -0.000040927 0.000084639 -0.000101398 54 6 0.000023168 0.000042442 -0.000005116 55 1 0.000006812 -0.000008740 -0.000028092 56 6 -0.000014653 -0.000045173 -0.000007519 57 1 0.000001878 -0.000003511 -0.000003198 58 1 -0.000010823 0.000004346 0.000020104 59 17 -0.000016074 0.000003674 -0.000007501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125089 RMS 0.000028043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16907 NET REACTION COORDINATE UP TO THIS POINT = 15.93625 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.835613 -1.334559 1.009301 2 6 0 1.721276 0.795525 0.440582 3 6 0 2.441619 0.786136 -0.691789 4 6 0 2.551929 -0.479636 -1.506304 5 6 0 3.927434 -1.184823 -1.393343 6 6 0 4.121774 -1.808189 -0.040461 7 1 0 1.226280 -0.136989 0.717182 8 1 0 1.770502 -1.186973 -1.210331 9 1 0 2.385239 -0.251395 -2.565847 10 1 0 3.961512 -1.964695 -2.165984 11 1 0 4.721725 -0.470239 -1.629765 12 1 0 3.484555 -2.673217 0.158658 13 6 0 4.775047 -2.016070 2.347978 14 1 0 4.172583 -2.926420 2.327576 15 1 0 5.773923 -2.255498 2.730391 16 1 0 4.328947 -1.338702 3.083789 17 6 0 5.680591 -0.094904 0.966962 18 1 0 5.207781 0.679846 1.579558 19 1 0 6.668645 -0.270290 1.406542 20 1 0 5.804297 0.318089 -0.033885 21 6 0 3.139906 1.983412 -1.274063 22 1 0 2.639146 2.301216 -2.195587 23 1 0 3.157118 2.837888 -0.598312 24 1 0 4.177481 1.758710 -1.547097 25 6 0 1.454022 1.935577 1.374035 26 1 0 1.732964 1.630011 2.390890 27 1 0 2.073606 2.803334 1.134341 28 6 0 -0.034915 2.350358 1.405118 29 1 0 -0.641209 1.470170 1.636070 30 1 0 -0.169983 3.044098 2.243956 31 6 0 -1.321168 2.447426 -0.761892 32 1 0 -1.614718 3.053753 -1.619696 33 6 0 -0.515953 3.024014 0.143713 34 6 0 -0.051786 4.444051 -0.040452 35 1 0 1.041501 4.520937 -0.045288 36 1 0 -0.418413 4.870226 -0.976381 37 1 0 -0.404481 5.078360 0.781064 38 6 0 -1.919416 1.073510 -0.741499 39 1 0 -1.513640 0.467720 0.073520 40 7 0 6.576242 -3.365361 -0.672807 41 1 0 6.191514 -4.039013 -1.335286 42 1 0 7.264302 -2.783560 -1.150850 43 1 0 7.032890 -3.868508 0.087970 44 1 0 5.779040 -2.744568 -0.279905 45 1 0 -1.648368 0.560264 -1.672856 46 6 0 -3.455287 1.116865 -0.616281 47 1 0 -3.716387 1.628707 0.314717 48 1 0 -3.856164 1.730419 -1.434217 49 6 0 -4.109329 -0.241676 -0.652908 50 6 0 -4.044134 -0.962557 -1.969799 51 1 0 -3.017333 -1.255458 -2.215247 52 1 0 -4.662120 -1.859698 -2.000836 53 1 0 -4.383072 -0.301473 -2.774453 54 6 0 -4.709171 -0.721123 0.449187 55 1 0 -4.732938 -0.091706 1.336374 56 6 0 -5.382701 -2.036978 0.597703 57 1 0 -5.086540 -2.531854 1.523372 58 1 0 -5.199919 -2.713574 -0.234342 59 17 0 -7.185527 -1.856080 0.716771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2920722 0.0798932 0.0698662 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.5470023436 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000057 -0.000027 0.000010 Rot= 1.000000 -0.000083 0.000020 0.000030 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) = -1298.95888722 A.U. after 9 cycles NFock= 9 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 0.11008858D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044656 -0.000000146 0.000061117 2 6 -0.000038705 0.000011078 0.000048577 3 6 0.000022894 -0.000005345 -0.000039625 4 6 0.000002731 0.000002881 -0.000004316 5 6 0.000001995 0.000001557 -0.000000408 6 6 -0.000034862 -0.000016340 -0.000047111 7 1 -0.000008158 -0.000005960 0.000008997 8 1 0.000001199 0.000003368 -0.000000494 9 1 0.000002664 -0.000000884 0.000008277 10 1 -0.000000869 -0.000000497 -0.000002637 11 1 -0.000000007 -0.000000073 0.000002727 12 1 0.000004889 -0.000002763 0.000000200 13 6 0.000044132 -0.000011203 -0.000044451 14 1 -0.000024144 -0.000024863 -0.000007202 15 1 0.000013870 0.000023538 0.000019626 16 1 -0.000024665 0.000023772 0.000017974 17 6 -0.000001014 0.000003420 0.000007183 18 1 0.000004714 -0.000005959 -0.000010095 19 1 -0.000015172 -0.000000754 -0.000002231 20 1 0.000004553 -0.000004636 0.000006961 21 6 0.000009622 0.000029987 -0.000020254 22 1 0.000018035 -0.000006873 0.000025231 23 1 -0.000005064 -0.000024897 -0.000020645 24 1 -0.000004756 0.000012745 0.000005050 25 6 0.000002271 -0.000002847 0.000006882 26 1 -0.000001867 0.000001489 -0.000011003 27 1 -0.000003561 -0.000005256 0.000002810 28 6 -0.000005139 0.000005368 0.000000947 29 1 0.000000636 0.000005020 -0.000002553 30 1 0.000001815 -0.000007454 -0.000007592 31 6 -0.000002019 0.000000741 -0.000006153 32 1 0.000001307 -0.000004626 0.000007155 33 6 0.000003977 0.000004160 0.000005964 34 6 -0.000005568 0.000001697 -0.000001865 35 1 -0.000004799 -0.000003348 -0.000001498 36 1 0.000001896 -0.000004553 0.000013862 37 1 0.000007069 -0.000007546 -0.000008374 38 6 0.000003902 -0.000006834 -0.000001856 39 1 -0.000005769 0.000009458 -0.000013531 40 7 -0.000033529 -0.000022567 0.000008483 41 1 0.000003651 0.000007047 0.000006672 42 1 0.000020118 0.000013826 -0.000013367 43 1 0.000006012 0.000004065 -0.000002424 44 1 0.000008891 -0.000003845 -0.000008483 45 1 -0.000005976 0.000009532 0.000014051 46 6 -0.000006670 0.000004857 -0.000002248 47 1 0.000003934 -0.000006462 -0.000011269 48 1 0.000004491 -0.000006568 0.000010568 49 6 -0.000003157 -0.000006748 -0.000014739 50 6 -0.000003290 -0.000004501 -0.000009380 51 1 -0.000004581 0.000004422 -0.000002792 52 1 0.000006565 0.000015092 0.000000154 53 1 0.000009923 -0.000008786 0.000028005 54 6 -0.000008457 -0.000014431 0.000001872 55 1 -0.000004483 0.000000529 0.000000765 56 6 0.000000663 -0.000000729 -0.000000431 57 1 -0.000010130 0.000009646 -0.000015504 58 1 -0.000002146 0.000015159 0.000015757 59 17 0.000005484 0.000003840 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061117 RMS 0.000014270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.05349 NET REACTION COORDINATE UP TO THIS POINT = 15.98974 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.839481 -1.337173 1.008886 2 6 0 1.721004 0.795050 0.439901 3 6 0 2.445402 0.787708 -0.690262 4 6 0 2.557460 -0.476205 -1.507295 5 6 0 3.932874 -1.181449 -1.393858 6 6 0 4.125578 -1.807755 -0.042163 7 1 0 1.224400 -0.137734 0.713006 8 1 0 1.775704 -1.184273 -1.214190 9 1 0 2.392488 -0.245611 -2.566516 10 1 0 3.968040 -1.959642 -2.168193 11 1 0 4.727423 -0.466219 -1.627610 12 1 0 3.488068 -2.673144 0.154582 13 6 0 4.777976 -2.021602 2.345865 14 1 0 4.174511 -2.931369 2.323481 15 1 0 5.776419 -2.262664 2.727895 16 1 0 4.332585 -1.345419 3.083035 17 6 0 5.685395 -0.097977 0.969745 18 1 0 5.212856 0.675783 1.583453 19 1 0 6.672824 -0.274946 1.409712 20 1 0 5.810434 0.316915 -0.030059 21 6 0 3.146492 1.985973 -1.267593 22 1 0 2.648920 2.306524 -2.189841 23 1 0 3.161975 2.838237 -0.589458 24 1 0 4.185200 1.761825 -1.537739 25 6 0 1.451676 1.932989 1.375199 26 1 0 1.728628 1.625226 2.391859 27 1 0 2.071609 2.801314 1.138738 28 6 0 -0.037391 2.347326 1.404347 29 1 0 -0.643733 1.466868 1.634054 30 1 0 -0.173778 3.040571 2.243368 31 6 0 -1.322913 2.445616 -0.762971 32 1 0 -1.615645 3.052173 -1.620887 33 6 0 -0.517110 3.021375 0.142669 34 6 0 -0.050771 4.440618 -0.041964 35 1 0 1.042661 4.515354 -0.049503 36 1 0 -0.418803 4.867818 -0.976850 37 1 0 -0.400204 5.075281 0.780624 38 6 0 -1.922460 1.072245 -0.742652 39 1 0 -1.517209 0.465999 0.072247 40 7 0 6.582720 -3.362638 -0.673772 41 1 0 6.198990 -4.036492 -1.336638 42 1 0 7.270490 -2.780392 -1.151481 43 1 0 7.039251 -3.865764 0.087067 44 1 0 5.784687 -2.743045 -0.281355 45 1 0 -1.651890 0.558917 -1.674041 46 6 0 -3.458262 1.116676 -0.617454 47 1 0 -3.719024 1.629424 0.313130 48 1 0 -3.858775 1.729839 -1.435896 49 6 0 -4.113060 -0.241615 -0.652959 50 6 0 -4.047050 -0.964139 -1.968941 51 1 0 -3.020458 -1.258330 -2.213037 52 1 0 -4.665995 -1.860484 -1.999853 53 1 0 -4.384329 -0.303438 -2.774376 54 6 0 -4.714395 -0.719160 0.449207 55 1 0 -4.738830 -0.088412 1.335535 56 6 0 -5.388822 -2.034459 0.598757 57 1 0 -5.093481 -2.528578 1.525109 58 1 0 -5.206021 -2.712012 -0.232496 59 17 0 -7.191529 -1.852373 0.716722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2924009 0.0797548 0.0697738 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1891.1356468478 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000282 -0.000098 -0.000006 Rot= 1.000000 -0.000206 0.000056 0.000057 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) = -1298.95888735 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 0.10973273D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026940 0.000052319 -0.000009971 2 6 0.000157295 -0.000035867 -0.000215474 3 6 -0.000073744 0.000022169 0.000180377 4 6 0.000011555 -0.000001924 0.000022254 5 6 0.000007816 0.000004264 -0.000029186 6 6 -0.000001325 -0.000045461 -0.000050339 7 1 0.000032245 0.000023944 -0.000046278 8 1 -0.000028079 -0.000028264 0.000004090 9 1 -0.000008358 0.000006634 -0.000048052 10 1 0.000004243 0.000014972 0.000013063 11 1 -0.000020518 -0.000023851 0.000001895 12 1 0.000002561 0.000028027 -0.000010304 13 6 -0.000057930 -0.000084895 -0.000037646 14 1 0.000022437 0.000032678 -0.000013269 15 1 0.000116003 -0.000024234 0.000062512 16 1 -0.000066816 0.000060633 0.000070829 17 6 -0.000024419 -0.000090223 -0.000037919 18 1 -0.000060112 0.000083046 0.000054679 19 1 0.000077745 -0.000025471 0.000045183 20 1 -0.000007812 0.000015703 -0.000049611 21 6 0.000095212 -0.000155965 -0.000021162 22 1 0.000006620 -0.000008534 0.000003943 23 1 -0.000007918 0.000153096 0.000069687 24 1 -0.000175535 -0.000012350 0.000040939 25 6 -0.000021055 0.000018545 -0.000014798 26 1 0.000008576 -0.000008258 0.000037144 27 1 0.000007906 0.000027219 -0.000010248 28 6 0.000000930 0.000002602 -0.000005331 29 1 0.000000692 -0.000001236 -0.000000005 30 1 -0.000002018 0.000003827 -0.000001143 31 6 0.000000057 -0.000001110 0.000009609 32 1 0.000001931 -0.000004938 0.000005455 33 6 -0.000007646 -0.000010903 -0.000012428 34 6 0.000010778 -0.000006932 0.000001426 35 1 -0.000011263 0.000000752 0.000001214 36 1 -0.000001740 -0.000000156 0.000002214 37 1 -0.000003202 0.000005959 0.000003475 38 6 0.000000996 0.000013729 0.000000548 39 1 0.000004961 0.000000548 0.000003611 40 7 -0.000058832 -0.000189938 -0.000065143 41 1 -0.000003430 -0.000000547 0.000006648 42 1 0.000078309 0.000087930 -0.000016245 43 1 0.000024697 0.000022795 0.000015565 44 1 -0.000036670 0.000067349 0.000047098 45 1 0.000008773 -0.000006488 -0.000013247 46 6 -0.000024791 -0.000011117 -0.000009468 47 1 -0.000005200 -0.000009749 -0.000005922 48 1 0.000005383 -0.000018968 0.000019479 49 6 -0.000016353 0.000013306 0.000035426 50 6 -0.000028565 0.000053594 0.000089311 51 1 0.000086706 -0.000023889 -0.000007316 52 1 -0.000036109 -0.000049939 0.000012259 53 1 -0.000025058 0.000044712 -0.000070727 54 6 0.000009716 0.000020522 -0.000011169 55 1 0.000004840 -0.000040449 -0.000045278 56 6 0.000017061 0.000003262 0.000012638 57 1 -0.000003500 0.000014581 -0.000024036 58 1 0.000005167 0.000012158 0.000012037 59 17 -0.000020156 0.000010780 -0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215474 RMS 0.000048673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19116 NET REACTION COORDINATE UP TO THIS POINT = 16.18090 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.843386 -1.335881 1.009522 2 6 0 1.724809 0.792856 0.439677 3 6 0 2.448692 0.788441 -0.690231 4 6 0 2.563468 -0.474240 -1.508957 5 6 0 3.939627 -1.177744 -1.394373 6 6 0 4.130974 -1.805426 -0.043084 7 1 0 1.230577 -0.141386 0.711344 8 1 0 1.782197 -1.183828 -1.217990 9 1 0 2.399661 -0.242391 -2.568189 10 1 0 3.977069 -1.954988 -2.169573 11 1 0 4.733656 -0.461300 -1.626122 12 1 0 3.493153 -2.670946 0.152002 13 6 0 4.780745 -2.022295 2.345725 14 1 0 4.177422 -2.932016 2.321430 15 1 0 5.779163 -2.264362 2.728044 16 1 0 4.334836 -1.347265 3.083905 17 6 0 5.688285 -0.095999 0.972837 18 1 0 5.214442 0.676557 1.587707 19 1 0 6.675808 -0.272929 1.413198 20 1 0 5.813337 0.320693 -0.026422 21 6 0 3.146508 1.988793 -1.266115 22 1 0 2.647828 2.308266 -2.187993 23 1 0 3.159850 2.841838 -0.587803 24 1 0 4.184813 1.766891 -1.536843 25 6 0 1.452339 1.929493 1.375953 26 1 0 1.728614 1.621250 2.392791 27 1 0 2.071046 2.799216 1.141122 28 6 0 -0.037553 2.341259 1.403557 29 1 0 -0.642693 1.459356 1.630839 30 1 0 -0.176323 3.032839 2.243615 31 6 0 -1.323229 2.442583 -0.763590 32 1 0 -1.615999 3.050443 -1.620535 33 6 0 -0.516954 3.016838 0.142573 34 6 0 -0.050595 4.436323 -0.040133 35 1 0 1.042798 4.511145 -0.047699 36 1 0 -0.418833 4.864853 -0.974320 37 1 0 -0.399952 5.069811 0.783411 38 6 0 -1.923886 1.069689 -0.744714 39 1 0 -1.517035 0.461299 0.067766 40 7 0 6.584970 -3.364295 -0.674708 41 1 0 6.200037 -4.038520 -1.336538 42 1 0 7.272675 -2.782559 -1.153455 43 1 0 7.042269 -3.866679 0.086191 44 1 0 5.788019 -2.743203 -0.281771 45 1 0 -1.656335 0.558195 -1.677945 46 6 0 -3.459280 1.115519 -0.615268 47 1 0 -3.717038 1.626592 0.317000 48 1 0 -3.861177 1.730831 -1.431316 49 6 0 -4.116127 -0.241603 -0.652013 50 6 0 -4.050224 -0.963573 -1.968247 51 1 0 -3.024590 -1.264570 -2.208741 52 1 0 -4.675007 -1.855894 -2.001656 53 1 0 -4.380252 -0.300304 -2.774739 54 6 0 -4.718968 -0.718975 0.449344 55 1 0 -4.742632 -0.089202 1.336210 56 6 0 -5.396004 -2.033009 0.597305 57 1 0 -5.101652 -2.528921 1.522926 58 1 0 -5.214643 -2.709779 -0.234813 59 17 0 -7.198271 -1.847331 0.715728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2928145 0.0796295 0.0697022 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.8872550901 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.61D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000159 -0.000115 0.000009 Rot= 1.000000 -0.000189 0.000048 0.000049 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) = -1298.95888759 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11113763D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019813 0.000015864 0.000045868 2 6 -0.000151583 0.000070795 0.000211159 3 6 0.000067068 -0.000031452 -0.000109948 4 6 0.000005634 0.000015881 -0.000018361 5 6 0.000019325 -0.000000338 -0.000012942 6 6 0.000018011 -0.000059361 0.000006148 7 1 -0.000059849 -0.000053250 0.000058427 8 1 -0.000001001 0.000008570 0.000004245 9 1 0.000001112 -0.000002939 0.000022692 10 1 -0.000005563 0.000010941 0.000009872 11 1 -0.000019232 -0.000018014 0.000011855 12 1 0.000001032 -0.000002126 -0.000012077 13 6 0.000101151 -0.000000892 -0.000034562 14 1 -0.000023849 -0.000003124 -0.000019443 15 1 -0.000050005 0.000051406 0.000000808 16 1 -0.000006504 -0.000001913 -0.000031564 17 6 0.000027816 0.000074031 0.000053325 18 1 0.000054293 -0.000082331 -0.000067763 19 1 -0.000060854 0.000023337 -0.000027588 20 1 0.000002680 -0.000039263 0.000080659 21 6 -0.000166396 0.000327579 0.000136268 22 1 -0.000018160 0.000048406 -0.000087567 23 1 0.000014307 -0.000284636 -0.000155550 24 1 0.000276763 -0.000013935 -0.000039895 25 6 0.000002599 -0.000037943 0.000006369 26 1 -0.000022216 0.000010042 -0.000049178 27 1 -0.000007381 -0.000023607 -0.000001161 28 6 0.000020144 -0.000011052 0.000019087 29 1 -0.000000766 0.000000772 0.000008828 30 1 0.000001653 -0.000011120 -0.000010588 31 6 0.000001921 -0.000004706 0.000014109 32 1 -0.000002736 0.000006262 -0.000007976 33 6 0.000008561 -0.000004110 0.000013431 34 6 -0.000000472 -0.000001739 0.000003419 35 1 0.000001577 0.000005159 -0.000005837 36 1 0.000002644 0.000001239 -0.000003798 37 1 -0.000001513 0.000000859 0.000000647 38 6 0.000004636 0.000008637 0.000011192 39 1 0.000013879 -0.000011671 0.000015647 40 7 0.000003268 0.000039488 0.000000548 41 1 0.000013363 0.000030740 0.000031220 42 1 -0.000009312 -0.000020994 -0.000014181 43 1 -0.000010380 -0.000008627 -0.000007805 44 1 0.000001255 -0.000032212 -0.000018312 45 1 0.000008348 -0.000011870 -0.000023044 46 6 0.000001470 -0.000005672 0.000007289 47 1 -0.000006574 0.000019299 0.000026070 48 1 -0.000015142 0.000015513 -0.000024129 49 6 -0.000000360 -0.000005106 0.000009466 50 6 -0.000006856 -0.000006732 -0.000016381 51 1 -0.000001435 -0.000000403 0.000002458 52 1 0.000002937 0.000000030 -0.000005729 53 1 -0.000000273 -0.000006608 0.000000586 54 6 0.000011448 0.000006128 -0.000019038 55 1 0.000002984 0.000028999 0.000025368 56 6 -0.000007947 -0.000001695 -0.000006001 57 1 0.000017591 -0.000007440 0.000016941 58 1 0.000006613 -0.000025390 -0.000018830 59 17 -0.000039912 0.000012294 -0.000004754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327579 RMS 0.000054997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18270 NET REACTION COORDINATE UP TO THIS POINT = 16.36360 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.846048 -1.335068 1.009495 2 6 0 1.724460 0.791468 0.436141 3 6 0 2.452708 0.789067 -0.691611 4 6 0 2.569687 -0.472150 -1.512230 5 6 0 3.945719 -1.175637 -1.395283 6 6 0 4.134901 -1.804062 -0.044100 7 1 0 1.228115 -0.143000 0.704239 8 1 0 1.787763 -1.182307 -1.224435 9 1 0 2.408741 -0.238585 -2.571498 10 1 0 3.984702 -1.952257 -2.170930 11 1 0 4.740070 -0.458993 -1.625011 12 1 0 3.496219 -2.669182 0.149715 13 6 0 4.780987 -2.021488 2.345043 14 1 0 4.176623 -2.930533 2.319698 15 1 0 5.778515 -2.264172 2.728576 16 1 0 4.334857 -1.346168 3.082445 17 6 0 5.692359 -0.096082 0.974892 18 1 0 5.217777 0.676877 1.587896 19 1 0 6.678167 -0.273760 1.418115 20 1 0 5.821024 0.320074 -0.023804 21 6 0 3.154792 1.990102 -1.262425 22 1 0 2.660645 2.314076 -2.185766 23 1 0 3.167799 2.839265 -0.580896 24 1 0 4.195124 1.767264 -1.529406 25 6 0 1.450889 1.925447 1.374934 26 1 0 1.726523 1.614526 2.390995 27 1 0 2.069463 2.795935 1.142804 28 6 0 -0.039038 2.336293 1.402813 29 1 0 -0.643786 1.453640 1.628352 30 1 0 -0.178553 3.026263 2.244000 31 6 0 -1.324617 2.440871 -0.764111 32 1 0 -1.617134 3.049860 -1.620368 33 6 0 -0.518082 3.013698 0.142716 34 6 0 -0.050942 4.433142 -0.038397 35 1 0 1.042480 4.507375 -0.046445 36 1 0 -0.419334 4.863052 -0.971868 37 1 0 -0.399576 5.065734 0.786130 38 6 0 -1.926191 1.068336 -0.746643 39 1 0 -1.517762 0.457856 0.063589 40 7 0 6.588767 -3.363015 -0.674779 41 1 0 6.203937 -4.038393 -1.335472 42 1 0 7.276111 -2.781921 -1.154698 43 1 0 7.046240 -3.864330 0.086844 44 1 0 5.791362 -2.742163 -0.282508 45 1 0 -1.661425 0.558541 -1.681692 46 6 0 -3.461271 1.115304 -0.613322 47 1 0 -3.716417 1.625367 0.320348 48 1 0 -3.864702 1.732089 -1.427672 49 6 0 -4.119312 -0.241232 -0.650612 50 6 0 -4.051719 -0.964344 -1.966379 51 1 0 -3.027655 -1.277278 -2.198971 52 1 0 -4.686381 -1.849711 -2.003949 53 1 0 -4.368303 -0.297826 -2.775760 54 6 0 -4.724098 -0.717796 0.450020 55 1 0 -4.748439 -0.087839 1.336881 56 6 0 -5.402155 -2.031525 0.597055 57 1 0 -5.107856 -2.528414 1.522293 58 1 0 -5.221509 -2.707917 -0.235685 59 17 0 -7.204309 -1.844394 0.716045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2932076 0.0795068 0.0696275 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.5774805530 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000278 -0.000088 0.000029 Rot= 1.000000 -0.000133 0.000033 0.000028 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) = -1298.95888708 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 0.11111269D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058892 0.000062087 -0.000020039 2 6 0.000182887 -0.000066003 -0.000264649 3 6 -0.000064381 0.000033503 0.000104358 4 6 -0.000004995 0.000011181 0.000005343 5 6 0.000001096 0.000023423 -0.000022635 6 6 -0.000025467 0.000008528 -0.000107777 7 1 0.000059276 0.000065153 -0.000060863 8 1 -0.000001309 0.000001162 -0.000004195 9 1 -0.000008025 -0.000000999 0.000004529 10 1 -0.000009313 -0.000025042 -0.000030947 11 1 0.000003080 0.000011634 -0.000005372 12 1 -0.000005936 -0.000017248 0.000021189 13 6 -0.000012645 -0.000163963 0.000006333 14 1 0.000020798 0.000002766 0.000014951 15 1 0.000078678 -0.000032150 0.000070432 16 1 -0.000087882 0.000090252 0.000102022 17 6 -0.000019630 -0.000120953 -0.000057098 18 1 -0.000087068 0.000122050 0.000088624 19 1 0.000082278 -0.000038898 0.000043615 20 1 0.000004434 0.000041929 -0.000122122 21 6 0.000312149 -0.000412544 -0.000288096 22 1 0.000087330 -0.000105399 0.000240965 23 1 -0.000042506 0.000364010 0.000176143 24 1 -0.000476466 0.000054988 0.000084352 25 6 0.000007774 0.000028430 -0.000010660 26 1 0.000019380 -0.000003930 0.000040010 27 1 -0.000002547 0.000011070 -0.000000330 28 6 -0.000030956 -0.000006316 -0.000012745 29 1 0.000005040 0.000016571 -0.000003552 30 1 -0.000003044 0.000019176 0.000012778 31 6 -0.000003794 -0.000001453 -0.000005530 32 1 0.000001638 -0.000002180 0.000008192 33 6 -0.000011239 -0.000000047 -0.000010059 34 6 -0.000001161 -0.000015666 0.000013809 35 1 0.000003754 -0.000000237 -0.000001395 36 1 -0.000008641 0.000004533 -0.000009927 37 1 -0.000001002 0.000011692 0.000001461 38 6 -0.000002212 -0.000008912 -0.000006864 39 1 -0.000014637 0.000016025 -0.000015649 40 7 -0.000037959 -0.000119846 0.000057595 41 1 0.000013289 0.000012203 0.000013115 42 1 0.000016688 0.000033683 0.000002258 43 1 -0.000014941 0.000050192 -0.000072006 44 1 0.000025975 0.000031447 -0.000001105 45 1 -0.000005604 0.000017496 0.000024485 46 6 -0.000017803 0.000005826 -0.000009610 47 1 0.000005260 -0.000022660 -0.000036999 48 1 0.000020717 -0.000020658 0.000030014 49 6 -0.000006595 -0.000011707 -0.000017960 50 6 -0.000000798 -0.000005620 -0.000049052 51 1 -0.000085771 0.000037874 0.000007593 52 1 0.000060452 0.000081360 0.000005782 53 1 0.000036713 -0.000076065 0.000087004 54 6 -0.000010715 -0.000008878 0.000011823 55 1 0.000002007 -0.000033886 -0.000037456 56 6 0.000006990 -0.000007189 0.000004610 57 1 -0.000013651 0.000018140 -0.000035236 58 1 0.000003181 0.000037286 0.000038028 59 17 -0.000001064 0.000002776 -0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476466 RMS 0.000082965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18138 NET REACTION COORDINATE UP TO THIS POINT = 16.54498 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.845821 -1.336701 1.009127 2 6 0 1.727364 0.790594 0.434229 3 6 0 2.457692 0.791596 -0.691661 4 6 0 2.576367 -0.466920 -1.516009 5 6 0 3.951797 -1.171296 -1.397830 6 6 0 4.137285 -1.803009 -0.047574 7 1 0 1.231023 -0.144739 0.698447 8 1 0 1.793472 -1.177678 -1.232549 9 1 0 2.418122 -0.229845 -2.574847 10 1 0 3.992202 -1.946104 -2.175404 11 1 0 4.747016 -0.454324 -1.623890 12 1 0 3.498387 -2.668917 0.142620 13 6 0 4.777625 -2.026938 2.343223 14 1 0 4.174117 -2.936401 2.314145 15 1 0 5.774141 -2.270577 2.728977 16 1 0 4.329302 -1.353581 3.081424 17 6 0 5.692259 -0.097571 0.979177 18 1 0 5.216758 0.673956 1.594116 19 1 0 6.677766 -0.276840 1.423240 20 1 0 5.822092 0.321544 -0.018549 21 6 0 3.159156 1.994605 -1.257592 22 1 0 2.663854 2.320054 -2.178758 23 1 0 3.170452 2.843727 -0.574182 24 1 0 4.197853 1.773938 -1.526373 25 6 0 1.450584 1.922413 1.374999 26 1 0 1.724248 1.609704 2.391164 27 1 0 2.068905 2.793925 1.146127 28 6 0 -0.039878 2.332129 1.400627 29 1 0 -0.644246 1.448786 1.624301 30 1 0 -0.181275 3.021121 2.242433 31 6 0 -1.325710 2.439177 -0.766035 32 1 0 -1.618168 3.049103 -1.621630 33 6 0 -0.518181 3.010637 0.140771 34 6 0 -0.049942 4.429824 -0.039759 35 1 0 1.043536 4.503036 -0.049422 36 1 0 -0.419308 4.860823 -0.972389 37 1 0 -0.396768 5.062152 0.785773 38 6 0 -1.928453 1.067146 -0.749306 39 1 0 -1.518768 0.455054 0.059029 40 7 0 6.592670 -3.361219 -0.672662 41 1 0 6.208534 -4.038219 -1.332059 42 1 0 7.279089 -2.780112 -1.153932 43 1 0 7.051118 -3.860408 0.089570 44 1 0 5.794705 -2.740492 -0.281735 45 1 0 -1.666253 0.558683 -1.685734 46 6 0 -3.463150 1.114919 -0.612574 47 1 0 -3.716078 1.624738 0.321771 48 1 0 -3.868014 1.732153 -1.425836 49 6 0 -4.121805 -0.241308 -0.648923 50 6 0 -4.052419 -0.966586 -1.963433 51 1 0 -3.029733 -1.288967 -2.189305 52 1 0 -4.694704 -1.846329 -2.003504 53 1 0 -4.358108 -0.298468 -2.775634 54 6 0 -4.728144 -0.716282 0.451542 55 1 0 -4.753339 -0.085414 1.337688 56 6 0 -5.406553 -2.029741 0.599082 57 1 0 -5.112820 -2.526134 1.524791 58 1 0 -5.225456 -2.706653 -0.233159 59 17 0 -7.208717 -1.842176 0.716921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934608 0.0794264 0.0695761 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.4094932276 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000124 -0.000058 0.000024 Rot= 1.000000 -0.000128 0.000034 0.000026 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) = -1298.95888701 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.11126384D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027033 -0.000057537 0.000061996 2 6 -0.000115523 0.000057259 0.000126393 3 6 0.000044810 -0.000022997 0.000032612 4 6 0.000039458 -0.000011955 -0.000005413 5 6 0.000012565 -0.000011285 -0.000014202 6 6 0.000031046 -0.000052842 0.000030370 7 1 -0.000029288 -0.000027549 0.000027992 8 1 -0.000017939 -0.000015785 0.000010449 9 1 -0.000009101 0.000001793 -0.000031864 10 1 0.000001379 0.000034759 0.000046291 11 1 -0.000028088 -0.000030577 0.000006757 12 1 0.000011409 0.000053317 -0.000025126 13 6 0.000019466 0.000051012 -0.000100676 14 1 -0.000053556 0.000024037 -0.000030402 15 1 0.000075831 0.000041575 0.000009923 16 1 -0.000042328 -0.000008765 -0.000013364 17 6 0.000009927 0.000063298 0.000040161 18 1 0.000062776 -0.000093021 -0.000084896 19 1 -0.000098417 0.000027995 -0.000044023 20 1 -0.000013805 -0.000057733 0.000134082 21 6 -0.000369799 0.000413676 0.000372649 22 1 -0.000119220 0.000122292 -0.000323036 23 1 0.000053594 -0.000344921 -0.000170142 24 1 0.000472112 -0.000100986 -0.000038060 25 6 -0.000016230 -0.000024213 0.000016384 26 1 -0.000009435 0.000007284 -0.000028725 27 1 0.000003524 0.000007422 -0.000003705 28 6 0.000021619 0.000001631 0.000011263 29 1 -0.000001938 0.000001646 0.000003373 30 1 0.000012233 -0.000019912 -0.000024619 31 6 -0.000006626 -0.000007428 -0.000005462 32 1 -0.000000075 -0.000002581 0.000000431 33 6 0.000020139 0.000002334 0.000023588 34 6 -0.000007389 -0.000008285 0.000008624 35 1 0.000001415 -0.000000778 0.000001879 36 1 0.000001720 -0.000004353 0.000011882 37 1 0.000003898 -0.000005602 -0.000010857 38 6 0.000000429 0.000004251 -0.000005434 39 1 0.000006520 0.000003242 0.000004666 40 7 0.000035819 -0.000049764 -0.000114936 41 1 0.000005555 -0.000013156 0.000011149 42 1 0.000016897 0.000017630 0.000004629 43 1 0.000015297 -0.000011862 0.000031404 44 1 -0.000049072 0.000041349 0.000047957 45 1 0.000009064 -0.000006660 -0.000002395 46 6 -0.000018279 -0.000008502 0.000000949 47 1 -0.000002684 -0.000004908 -0.000008247 48 1 0.000006206 -0.000014547 0.000008838 49 6 0.000001346 0.000006516 0.000004433 50 6 0.000013355 -0.000003170 -0.000058863 51 1 -0.000098335 0.000041963 0.000012513 52 1 0.000060403 0.000066662 -0.000008705 53 1 0.000024511 -0.000083714 0.000082921 54 6 0.000001877 -0.000003363 -0.000008684 55 1 0.000002778 -0.000018798 -0.000024413 56 6 0.000008099 -0.000025850 -0.000002853 57 1 -0.000018841 0.000024127 -0.000043871 58 1 -0.000003802 0.000036443 0.000046056 59 17 -0.000004340 -0.000000115 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472112 RMS 0.000082149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18137 NET REACTION COORDINATE UP TO THIS POINT = 16.72635 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.845065 -1.339567 1.009516 2 6 0 1.727825 0.791962 0.431591 3 6 0 2.460892 0.795017 -0.692723 4 6 0 2.581804 -0.462041 -1.519251 5 6 0 3.957156 -1.166372 -1.399255 6 6 0 4.139220 -1.802325 -0.050461 7 1 0 1.230604 -0.143828 0.692853 8 1 0 1.798323 -1.173554 -1.239152 9 1 0 2.426165 -0.222831 -2.578091 10 1 0 4.000000 -1.938807 -2.179000 11 1 0 4.752782 -0.448478 -1.621046 12 1 0 3.499433 -2.668532 0.135186 13 6 0 4.772647 -2.033482 2.341055 14 1 0 4.168919 -2.942876 2.307265 15 1 0 5.768113 -2.278427 2.729082 16 1 0 4.322143 -1.362249 3.079680 17 6 0 5.691639 -0.100375 0.985856 18 1 0 5.214410 0.669040 1.601362 19 1 0 6.675492 -0.280642 1.432356 20 1 0 5.824685 0.321490 -0.009981 21 6 0 3.165539 1.998807 -1.254173 22 1 0 2.676421 2.327218 -2.179083 23 1 0 3.175517 2.844682 -0.568427 24 1 0 4.207560 1.776724 -1.516416 25 6 0 1.449878 1.921672 1.374388 26 1 0 1.722984 1.607052 2.390065 27 1 0 2.067849 2.794042 1.147734 28 6 0 -0.040738 2.330256 1.399667 29 1 0 -0.644531 1.446420 1.623015 30 1 0 -0.182878 3.019038 2.241463 31 6 0 -1.326500 2.436519 -0.767070 32 1 0 -1.618675 3.045947 -1.623178 33 6 0 -0.518890 3.008328 0.139532 34 6 0 -0.049883 4.427117 -0.042037 35 1 0 1.043702 4.499404 -0.053555 36 1 0 -0.420453 4.858093 -0.974272 37 1 0 -0.394880 5.060007 0.783901 38 6 0 -1.929629 1.064637 -0.749542 39 1 0 -1.520677 0.453133 0.059629 40 7 0 6.597899 -3.358808 -0.673006 41 1 0 6.215619 -4.037008 -1.332318 42 1 0 7.283615 -2.776567 -1.154057 43 1 0 7.056668 -3.856932 0.089827 44 1 0 5.798376 -2.739341 -0.282466 45 1 0 -1.666963 0.555202 -1.685326 46 6 0 -3.464378 1.113151 -0.613768 47 1 0 -3.717596 1.624476 0.319619 48 1 0 -3.868469 1.729308 -1.428158 49 6 0 -4.123754 -0.242713 -0.648318 50 6 0 -4.055603 -0.969172 -1.962044 51 1 0 -3.032586 -1.286053 -2.191472 52 1 0 -4.692929 -1.852151 -1.998938 53 1 0 -4.367870 -0.304069 -2.773525 54 6 0 -4.730081 -0.716000 0.452848 55 1 0 -4.754490 -0.084075 1.338145 56 6 0 -5.409802 -2.028509 0.602260 57 1 0 -5.117480 -2.523412 1.529070 58 1 0 -5.228663 -2.707021 -0.228473 59 17 0 -7.211815 -1.839271 0.718245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2936198 0.0793576 0.0695334 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1890.1937430722 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.60D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000151 -0.000103 0.000005 Rot= 1.000000 -0.000100 0.000029 0.000016 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) = -1298.95888732 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10866612D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042776 0.000063225 -0.000045071 2 6 0.000049941 -0.000003730 -0.000054189 3 6 0.000049460 0.000031447 -0.000109117 4 6 -0.000010532 0.000037099 -0.000014108 5 6 0.000047113 -0.000004306 0.000003827 6 6 -0.000021826 -0.000028042 -0.000095597 7 1 -0.000000377 0.000013194 -0.000002639 8 1 -0.000002056 0.000003316 0.000003861 9 1 -0.000007959 -0.000011487 0.000030973 10 1 -0.000005949 0.000019323 0.000026464 11 1 -0.000040427 -0.000045039 0.000019287 12 1 0.000023755 0.000029515 -0.000001249 13 6 0.000065238 -0.000215346 0.000002527 14 1 0.000032870 0.000123962 0.000004726 15 1 -0.000020500 0.000046235 0.000010999 16 1 -0.000065197 0.000028641 0.000056854 17 6 -0.000049765 -0.000125897 -0.000039439 18 1 -0.000070133 0.000100977 0.000055928 19 1 0.000091078 -0.000042849 0.000045737 20 1 -0.000009213 0.000016194 -0.000043345 21 6 0.000508624 -0.000370946 -0.000527415 22 1 0.000198493 -0.000172269 0.000464691 23 1 -0.000076793 0.000336389 0.000130585 24 1 -0.000648896 0.000132099 0.000078713 25 6 -0.000002212 0.000009313 -0.000008564 26 1 0.000001854 0.000003015 0.000004762 27 1 -0.000007039 -0.000009863 -0.000003441 28 6 -0.000024047 0.000004314 -0.000011670 29 1 0.000002527 0.000015293 0.000003550 30 1 -0.000002376 0.000002553 -0.000006352 31 6 0.000016181 0.000016483 0.000019935 32 1 0.000011606 -0.000014572 0.000031772 33 6 -0.000025437 -0.000021135 -0.000029166 34 6 -0.000001224 0.000022445 -0.000000731 35 1 -0.000042331 0.000004415 0.000001859 36 1 0.000021158 -0.000014027 0.000048561 37 1 0.000013466 -0.000026515 -0.000039355 38 6 0.000013830 0.000003374 0.000004729 39 1 0.000000361 0.000010867 -0.000002552 40 7 -0.000049659 0.000002149 -0.000005824 41 1 -0.000007376 0.000038781 0.000022588 42 1 -0.000026819 -0.000015648 0.000040608 43 1 0.000017053 0.000030480 -0.000015906 44 1 0.000044140 -0.000041150 -0.000053197 45 1 0.000007122 0.000005892 0.000003213 46 6 -0.000003422 -0.000005035 0.000003325 47 1 -0.000005160 0.000014046 0.000016728 48 1 -0.000008730 0.000007916 -0.000013024 49 6 -0.000011179 -0.000007551 0.000012777 50 6 -0.000044752 0.000035335 0.000152602 51 1 0.000236194 -0.000058056 -0.000044072 52 1 -0.000107632 -0.000145378 0.000015675 53 1 -0.000073438 0.000157647 -0.000162306 54 6 -0.000002587 -0.000004039 -0.000006223 55 1 0.000001159 0.000024991 0.000030579 56 6 -0.000003591 0.000012709 0.000003522 57 1 0.000022988 -0.000007185 0.000015356 58 1 0.000013924 -0.000030571 -0.000028476 59 17 -0.000054281 0.000017001 -0.000004285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648896 RMS 0.000104613 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17887 NET REACTION COORDINATE UP TO THIS POINT = 16.90521 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.843936 -1.342865 1.009566 2 6 0 1.729096 0.793560 0.429063 3 6 0 2.465816 0.797057 -0.693142 4 6 0 2.586554 -0.458615 -1.521507 5 6 0 3.961065 -1.164252 -1.400290 6 6 0 4.139780 -1.802911 -0.052706 7 1 0 1.229134 -0.141638 0.687533 8 1 0 1.801983 -1.169781 -1.243717 9 1 0 2.432756 -0.217549 -2.580119 10 1 0 4.005019 -1.935052 -2.181444 11 1 0 4.757654 -0.446497 -1.618733 12 1 0 3.499758 -2.669567 0.129615 13 6 0 4.768844 -2.040039 2.339330 14 1 0 4.166549 -2.950092 2.301823 15 1 0 5.763538 -2.283966 2.729524 16 1 0 4.314969 -1.371534 3.078537 17 6 0 5.690987 -0.103981 0.990913 18 1 0 5.213480 0.663612 1.609017 19 1 0 6.674521 -0.286648 1.437863 20 1 0 5.824992 0.321620 -0.003398 21 6 0 3.172108 2.000957 -1.251610 22 1 0 2.680833 2.330767 -2.172649 23 1 0 3.181583 2.847840 -0.565162 24 1 0 4.210713 1.780159 -1.517506 25 6 0 1.450622 1.922357 1.372906 26 1 0 1.724067 1.606952 2.388274 27 1 0 2.068356 2.795002 1.146879 28 6 0 -0.039991 2.330897 1.399383 29 1 0 -0.643518 1.447391 1.624585 30 1 0 -0.180991 3.020642 2.240565 31 6 0 -1.328380 2.434889 -0.765777 32 1 0 -1.621117 3.043259 -1.622343 33 6 0 -0.519673 3.007577 0.139172 34 6 0 -0.051171 4.426286 -0.044071 35 1 0 1.042324 4.499357 -0.053594 36 1 0 -0.420308 4.855553 -0.977570 37 1 0 -0.398182 5.060189 0.780168 38 6 0 -1.931815 1.063222 -0.745937 39 1 0 -1.527284 0.455005 0.067883 40 7 0 6.602861 -3.355236 -0.672894 41 1 0 6.222985 -4.036015 -1.330922 42 1 0 7.286786 -2.771655 -1.154909 43 1 0 7.063124 -3.850239 0.091072 44 1 0 5.801395 -2.737790 -0.283742 45 1 0 -1.664310 0.549878 -1.678200 46 6 0 -3.467297 1.112509 -0.618155 47 1 0 -3.725021 1.628255 0.311623 48 1 0 -3.867319 1.724910 -1.437434 49 6 0 -4.126569 -0.243680 -0.649273 50 6 0 -4.061388 -0.971808 -1.962182 51 1 0 -3.034926 -1.268662 -2.204396 52 1 0 -4.681618 -1.867644 -1.989118 53 1 0 -4.397609 -0.314363 -2.771074 54 6 0 -4.731064 -0.714853 0.453880 55 1 0 -4.754328 -0.080593 1.337713 56 6 0 -5.410668 -2.027065 0.607677 57 1 0 -5.120381 -2.517260 1.537790 58 1 0 -5.227222 -2.709808 -0.219300 59 17 0 -7.213309 -1.838060 0.718145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2936422 0.0792991 0.0694902 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.9171934733 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000018 -0.000007 0.000052 Rot= 1.000000 -0.000044 0.000013 0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888591 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10429726D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030964 0.000026159 0.000026886 2 6 0.000112826 -0.000023248 -0.000194882 3 6 -0.000181785 -0.000000700 0.000362577 4 6 0.000037089 0.000013956 0.000006794 5 6 -0.000001308 0.000057674 -0.000074374 6 6 0.000107766 -0.000085097 0.000021917 7 1 0.000054647 0.000039801 -0.000034671 8 1 -0.000013211 -0.000007236 0.000006257 9 1 -0.000010277 0.000000850 -0.000022901 10 1 -0.000002090 -0.000020994 -0.000023565 11 1 -0.000010353 -0.000004066 -0.000011866 12 1 0.000001057 0.000007039 0.000013634 13 6 -0.000029210 -0.000077327 0.000029550 14 1 0.000021148 0.000033560 -0.000013187 15 1 0.000053577 -0.000015667 0.000047856 16 1 -0.000023322 0.000031435 -0.000016759 17 6 0.000012997 0.000022458 0.000023033 18 1 0.000029933 -0.000038018 -0.000052455 19 1 -0.000057469 0.000031804 -0.000045015 20 1 -0.000005825 -0.000037105 0.000065789 21 6 -0.000783114 0.000510802 0.000865531 22 1 -0.000301473 0.000214441 -0.000702691 23 1 0.000114387 -0.000450294 -0.000178998 24 1 0.000918990 -0.000227194 -0.000089257 25 6 0.000021310 -0.000004662 -0.000006725 26 1 0.000003207 0.000002574 0.000007632 27 1 0.000011488 0.000009958 -0.000001300 28 6 0.000010678 -0.000012467 0.000006385 29 1 -0.000000624 -0.000005055 -0.000003159 30 1 0.000000241 0.000003252 0.000010986 31 6 -0.000017903 -0.000029693 0.000001172 32 1 -0.000008116 0.000010541 -0.000021882 33 6 0.000011103 0.000007819 0.000020338 34 6 0.000008339 -0.000001038 0.000000798 35 1 -0.000012812 -0.000001166 -0.000003827 36 1 -0.000004811 0.000000704 0.000001701 37 1 0.000009700 0.000001941 -0.000002740 38 6 -0.000006639 -0.000003858 0.000016761 39 1 0.000004136 0.000002574 -0.000007358 40 7 0.000008838 -0.000007965 -0.000041606 41 1 -0.000005430 0.000028868 0.000016094 42 1 -0.000039659 -0.000024191 0.000039232 43 1 0.000009988 0.000022514 -0.000018208 44 1 -0.000006065 -0.000012503 0.000009900 45 1 -0.000000723 0.000001074 -0.000011779 46 6 -0.000032154 -0.000006981 -0.000039333 47 1 0.000005426 -0.000011505 -0.000009445 48 1 0.000007630 -0.000011762 0.000023407 49 6 -0.000014591 -0.000012051 -0.000022277 50 6 -0.000026586 -0.000035481 -0.000022729 51 1 -0.000033489 0.000009812 -0.000010185 52 1 0.000039164 0.000071608 -0.000002366 53 1 0.000038630 -0.000024769 0.000075612 54 6 -0.000011887 -0.000010504 0.000017917 55 1 -0.000002748 -0.000038214 -0.000037634 56 6 0.000030295 -0.000023163 0.000036543 57 1 -0.000026719 0.000032565 -0.000075034 58 1 -0.000012009 0.000066915 0.000052297 59 17 0.000028776 0.000001272 -0.000008393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918990 RMS 0.000145642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18472 NET REACTION COORDINATE UP TO THIS POINT = 17.08993 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.842884 -1.345180 1.009724 2 6 0 1.731067 0.795297 0.429620 3 6 0 2.465124 0.799448 -0.693418 4 6 0 2.586798 -0.456338 -1.521736 5 6 0 3.961728 -1.161492 -1.401137 6 6 0 4.140367 -1.803142 -0.054529 7 1 0 1.233268 -0.140464 0.688836 8 1 0 1.802615 -1.167967 -1.244025 9 1 0 2.432738 -0.215194 -2.580320 10 1 0 4.006433 -1.930843 -2.183854 11 1 0 4.758093 -0.443019 -1.618055 12 1 0 3.500984 -2.670861 0.125334 13 6 0 4.766774 -2.046193 2.337844 14 1 0 4.166648 -2.957401 2.296249 15 1 0 5.760942 -2.289657 2.729793 16 1 0 4.309821 -1.380553 3.077479 17 6 0 5.688591 -0.105420 0.994426 18 1 0 5.210603 0.659969 1.614853 19 1 0 6.672536 -0.288174 1.440181 20 1 0 5.821573 0.322868 0.001262 21 6 0 3.172278 2.003165 -1.251450 22 1 0 2.688238 2.332080 -2.179747 23 1 0 3.180459 2.848223 -0.565229 24 1 0 4.216515 1.779958 -1.508086 25 6 0 1.452688 1.924361 1.373218 26 1 0 1.727058 1.609847 2.388662 27 1 0 2.069758 2.797277 1.146275 28 6 0 -0.038247 2.332153 1.400340 29 1 0 -0.641023 1.448524 1.626979 30 1 0 -0.178896 3.022816 2.240900 31 6 0 -1.328787 2.433215 -0.763920 32 1 0 -1.622050 3.040379 -1.621231 33 6 0 -0.519376 3.007132 0.139693 34 6 0 -0.051633 4.425823 -0.045860 35 1 0 1.041817 4.499650 -0.055216 36 1 0 -0.420896 4.853121 -0.980316 37 1 0 -0.399382 5.061089 0.777114 38 6 0 -1.932098 1.061606 -0.742063 39 1 0 -1.532702 0.457002 0.076984 40 7 0 6.604045 -3.354442 -0.672566 41 1 0 6.225225 -4.035670 -1.330839 42 1 0 7.287322 -2.769889 -1.154215 43 1 0 7.064889 -3.848553 0.091534 44 1 0 5.801890 -2.737582 -0.283862 45 1 0 -1.658502 0.544277 -1.670409 46 6 0 -3.468452 1.111214 -0.624040 47 1 0 -3.731865 1.631931 0.301415 48 1 0 -3.863644 1.719141 -1.449016 49 6 0 -4.127129 -0.245488 -0.651334 50 6 0 -4.065704 -0.974136 -1.963766 51 1 0 -3.034619 -1.238407 -2.226848 52 1 0 -4.658419 -1.889523 -1.977364 53 1 0 -4.439194 -0.327475 -2.766387 54 6 0 -4.729805 -0.714374 0.453869 55 1 0 -4.751854 -0.077762 1.336005 56 6 0 -5.409615 -2.025853 0.612329 57 1 0 -5.121555 -2.511520 1.545343 58 1 0 -5.224353 -2.712317 -0.210939 59 17 0 -7.212582 -1.836945 0.717698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2935586 0.0792972 0.0694888 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.8062076033 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.59D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000014 -0.000048 0.000018 Rot= 1.000000 -0.000022 0.000008 0.000006 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95887795 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10156982D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000988 -0.000027674 0.000092075 2 6 -0.000273028 0.000143983 0.000370806 3 6 0.000395660 0.000018850 -0.000548771 4 6 -0.000002780 0.000018681 -0.000018155 5 6 0.000027381 -0.000047114 0.000037344 6 6 -0.000054229 -0.000074429 -0.000082074 7 1 -0.000110210 -0.000099055 0.000083307 8 1 -0.000014440 -0.000014005 0.000007545 9 1 -0.000009627 -0.000007819 0.000003478 10 1 -0.000010415 0.000029709 0.000058243 11 1 -0.000015453 -0.000007784 0.000010747 12 1 0.000007157 0.000024479 -0.000027057 13 6 0.000069529 -0.000035652 -0.000217411 14 1 -0.000057654 0.000009595 0.000010271 15 1 0.000050878 0.000064634 -0.000004767 16 1 -0.000063625 0.000068864 0.000079454 17 6 -0.000017309 0.000011974 0.000091618 18 1 0.000031081 -0.000032862 -0.000040415 19 1 -0.000000927 0.000013618 0.000004085 20 1 0.000000171 -0.000000496 0.000004362 21 6 0.001062466 -0.000557592 -0.001152238 22 1 0.000406529 -0.000289473 0.000927180 23 1 -0.000166297 0.000553969 0.000198096 24 1 -0.001231090 0.000285552 0.000120972 25 6 -0.000031046 0.000001966 0.000017164 26 1 -0.000017598 0.000000800 -0.000029941 27 1 -0.000010849 -0.000008760 0.000002514 28 6 0.000025988 0.000025897 0.000020708 29 1 -0.000006061 -0.000005807 0.000004744 30 1 0.000000680 -0.000019134 -0.000012989 31 6 0.000000312 0.000002214 0.000023058 32 1 0.000009406 0.000001136 0.000005684 33 6 0.000003853 0.000002233 0.000007294 34 6 -0.000015622 0.000032821 -0.000020976 35 1 -0.000021930 -0.000004107 -0.000006100 36 1 0.000022458 -0.000011401 0.000054474 37 1 0.000026298 -0.000033861 -0.000026901 38 6 -0.000014148 -0.000031939 0.000044408 39 1 -0.000001085 0.000010597 -0.000031597 40 7 0.000002431 0.000022893 -0.000110523 41 1 0.000023142 0.000057334 0.000070642 42 1 -0.000005740 -0.000016588 -0.000013866 43 1 0.000001616 -0.000036494 0.000021170 44 1 -0.000026281 -0.000029779 0.000012121 45 1 -0.000012715 0.000010019 0.000014842 46 6 -0.000021736 0.000017141 -0.000039082 47 1 0.000023723 -0.000026740 -0.000031260 48 1 0.000018675 -0.000029232 0.000051241 49 6 -0.000019914 0.000021620 0.000014103 50 6 -0.000010244 -0.000177984 -0.000507266 51 1 -0.000629528 0.000093853 0.000116622 52 1 0.000332573 0.000494871 -0.000075023 53 1 0.000266558 -0.000434133 0.000449621 54 6 0.000027361 0.000006890 -0.000011422 55 1 0.000003887 -0.000013338 -0.000016983 56 6 0.000014039 0.000017714 0.000040808 57 1 0.000003702 -0.000001575 -0.000012724 58 1 0.000001629 -0.000010906 -0.000018484 59 17 0.000011413 0.000021828 -0.000014776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231090 RMS 0.000216534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18077 NET REACTION COORDINATE UP TO THIS POINT = 17.27070 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.841584 -1.347978 1.010912 2 6 0 1.732053 0.798835 0.428388 3 6 0 2.471001 0.801234 -0.692665 4 6 0 2.590558 -0.454392 -1.521372 5 6 0 3.964296 -1.161580 -1.400554 6 6 0 4.140711 -1.804993 -0.054699 7 1 0 1.230324 -0.135731 0.686160 8 1 0 1.805148 -1.164809 -1.243791 9 1 0 2.436821 -0.212734 -2.579913 10 1 0 4.008669 -1.930010 -2.183995 11 1 0 4.761674 -0.443730 -1.615746 12 1 0 3.500875 -2.672755 0.122998 13 6 0 4.763410 -2.049621 2.337851 14 1 0 4.163917 -2.961212 2.295089 15 1 0 5.757485 -2.291643 2.731013 16 1 0 4.304348 -1.384969 3.077415 17 6 0 5.687201 -0.108071 0.998489 18 1 0 5.208089 0.656240 1.618886 19 1 0 6.670350 -0.290884 1.445571 20 1 0 5.821731 0.321620 0.006247 21 6 0 3.179853 2.004175 -1.250263 22 1 0 2.691799 2.333501 -2.173352 23 1 0 3.187758 2.851729 -0.564548 24 1 0 4.219157 1.782150 -1.512668 25 6 0 1.453888 1.927699 1.372162 26 1 0 1.729612 1.613219 2.387217 27 1 0 2.069989 2.801153 1.144668 28 6 0 -0.037266 2.333853 1.401008 29 1 0 -0.638792 1.449658 1.629156 30 1 0 -0.177592 3.025047 2.241165 31 6 0 -1.330602 2.431679 -0.761913 32 1 0 -1.624549 3.037645 -1.619933 33 6 0 -0.520369 3.007056 0.140138 34 6 0 -0.052159 4.425276 -0.048401 35 1 0 1.041430 4.497444 -0.065703 36 1 0 -0.427457 4.853220 -0.980222 37 1 0 -0.392948 5.060950 0.777262 38 6 0 -1.933541 1.059831 -0.738178 39 1 0 -1.536687 0.457462 0.083830 40 7 0 6.606051 -3.352760 -0.676306 41 1 0 6.228167 -4.033421 -1.335456 42 1 0 7.288390 -2.766425 -1.157022 43 1 0 7.067589 -3.847981 0.086824 44 1 0 5.802760 -2.738002 -0.285767 45 1 0 -1.656799 0.539931 -1.664295 46 6 0 -3.470262 1.109805 -0.625317 47 1 0 -3.736269 1.631768 0.298608 48 1 0 -3.862593 1.716811 -1.452148 49 6 0 -4.129471 -0.246568 -0.652586 50 6 0 -4.072916 -0.972725 -1.966322 51 1 0 -3.041931 -1.223450 -2.240893 52 1 0 -4.654023 -1.895062 -1.975522 53 1 0 -4.462618 -0.329661 -2.763424 54 6 0 -4.729338 -0.716364 0.453650 55 1 0 -4.748629 -0.080586 1.336248 56 6 0 -5.410495 -2.026940 0.612656 57 1 0 -5.123248 -2.512533 1.545758 58 1 0 -5.226100 -2.713817 -0.210289 59 17 0 -7.213199 -1.835838 0.717706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934765 0.0792558 0.0694563 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.5758400069 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000075 0.000029 -0.000070 Rot= 1.000000 -0.000107 0.000023 0.000025 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) = -1298.95888023 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 0.96219622D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014527 0.000133769 0.000005063 2 6 0.000310483 -0.000100620 -0.000383321 3 6 -0.000387769 0.000015579 0.000504905 4 6 -0.000007673 0.000002505 0.000024887 5 6 0.000000663 -0.000002863 -0.000017803 6 6 -0.000008794 -0.000074052 -0.000163235 7 1 0.000092753 0.000091046 -0.000077384 8 1 0.000016902 0.000016637 -0.000009794 9 1 0.000007754 0.000001602 0.000004718 10 1 0.000005290 -0.000017507 -0.000022914 11 1 0.000012117 -0.000010704 -0.000007064 12 1 0.000008266 0.000004548 0.000012789 13 6 0.000043000 -0.000077478 0.000175724 14 1 0.000019251 -0.000019074 -0.000016972 15 1 -0.000023291 -0.000024496 0.000057744 16 1 0.000021360 0.000028631 -0.000030133 17 6 -0.000047888 -0.000075412 -0.000047765 18 1 -0.000058726 0.000090613 0.000058283 19 1 0.000085013 -0.000044542 0.000048661 20 1 -0.000000988 0.000017617 -0.000067684 21 6 -0.000810510 0.000490548 0.000864793 22 1 -0.000274403 0.000172847 -0.000624515 23 1 0.000139773 -0.000477637 -0.000201286 24 1 0.000887462 -0.000186591 -0.000071384 25 6 0.000035368 0.000019570 -0.000021731 26 1 -0.000002521 -0.000002429 0.000014375 27 1 -0.000003047 -0.000013361 -0.000001919 28 6 -0.000034614 0.000010165 -0.000014431 29 1 0.000013789 0.000037133 -0.000013031 30 1 -0.000010057 -0.000007985 -0.000017833 31 6 0.000037560 0.000025133 0.000031063 32 1 0.000012757 -0.000025322 0.000044423 33 6 -0.000024313 -0.000012493 -0.000027231 34 6 0.000006851 0.000037901 -0.000009927 35 1 -0.000090398 -0.000001022 0.000001100 36 1 0.000040862 -0.000027019 0.000088126 37 1 0.000024366 -0.000064778 -0.000084329 38 6 0.000028464 -0.000028859 0.000014071 39 1 -0.000029040 0.000046237 -0.000064004 40 7 -0.000093906 0.000028158 0.000191245 41 1 -0.000044951 -0.000000072 -0.000050479 42 1 0.000004551 0.000015795 -0.000008956 43 1 -0.000000315 0.000050993 -0.000051335 44 1 0.000093685 -0.000068178 -0.000074958 45 1 -0.000024480 0.000043893 0.000062990 46 6 0.000029616 0.000014505 0.000023767 47 1 0.000009853 0.000007197 0.000005004 48 1 -0.000006927 0.000009912 -0.000008332 49 6 0.000014228 0.000028872 0.000000689 50 6 0.000018102 -0.000129401 -0.000329777 51 1 -0.000359655 0.000023146 0.000086755 52 1 0.000161940 0.000265522 -0.000056566 53 1 0.000139605 -0.000222825 0.000187330 54 6 -0.000002055 -0.000016334 0.000008984 55 1 0.000002542 0.000057883 0.000081969 56 6 -0.000014531 0.000041733 -0.000000091 57 1 0.000042344 -0.000044831 0.000074222 58 1 0.000015511 -0.000074406 -0.000086232 59 17 -0.000035753 0.000020602 -0.000011262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887462 RMS 0.000163356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15283 NET REACTION COORDINATE UP TO THIS POINT = 17.42353 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.839427 -1.350989 1.013227 2 6 0 1.735901 0.801659 0.427217 3 6 0 2.473414 0.804339 -0.693459 4 6 0 2.593957 -0.451155 -1.522444 5 6 0 3.966951 -1.159865 -1.399947 6 6 0 4.140593 -1.805696 -0.054924 7 1 0 1.234639 -0.132808 0.684480 8 1 0 1.807604 -1.161176 -1.246872 9 1 0 2.442657 -0.208605 -2.581109 10 1 0 4.011965 -1.927146 -2.184568 11 1 0 4.765710 -0.442741 -1.612640 12 1 0 3.500978 -2.674235 0.119884 13 6 0 4.758432 -2.055981 2.338867 14 1 0 4.160170 -2.968239 2.291914 15 1 0 5.751107 -2.298389 2.734845 16 1 0 4.296408 -1.393432 3.078041 17 6 0 5.685196 -0.111178 1.005203 18 1 0 5.205704 0.651511 1.628204 19 1 0 6.668102 -0.296393 1.452894 20 1 0 5.820491 0.321743 0.014137 21 6 0 3.185377 2.006607 -1.248860 22 1 0 2.703072 2.339205 -2.176236 23 1 0 3.196920 2.850391 -0.561451 24 1 0 4.228358 1.780313 -1.505788 25 6 0 1.456870 1.931198 1.370142 26 1 0 1.733729 1.618602 2.385591 27 1 0 2.071355 2.805443 1.141092 28 6 0 -0.034934 2.335255 1.399217 29 1 0 -0.634989 1.450482 1.628856 30 1 0 -0.175715 3.027383 2.238574 31 6 0 -1.332340 2.429708 -0.761454 32 1 0 -1.628235 3.034654 -1.619441 33 6 0 -0.520270 3.006351 0.138096 34 6 0 -0.052158 4.424138 -0.054178 35 1 0 1.041371 4.494637 -0.085253 36 1 0 -0.438369 4.853648 -0.980914 37 1 0 -0.381762 5.059417 0.776340 38 6 0 -1.935502 1.058042 -0.735194 39 1 0 -1.540118 0.457389 0.088753 40 7 0 6.607741 -3.349190 -0.679302 41 1 0 6.230514 -4.030256 -1.338832 42 1 0 7.287173 -2.760017 -1.161022 43 1 0 7.072589 -3.843673 0.082273 44 1 0 5.803742 -2.737115 -0.287057 45 1 0 -1.658123 0.535688 -1.659724 46 6 0 -3.472229 1.109108 -0.624217 47 1 0 -3.739005 1.631120 0.299470 48 1 0 -3.863206 1.716466 -1.451412 49 6 0 -4.132333 -0.246763 -0.652437 50 6 0 -4.080924 -0.970574 -1.967844 51 1 0 -3.052921 -1.226464 -2.244317 52 1 0 -4.666666 -1.888861 -1.978461 53 1 0 -4.467947 -0.324996 -2.762763 54 6 0 -4.728850 -0.718534 0.454768 55 1 0 -4.745044 -0.084675 1.338872 56 6 0 -5.410713 -2.028871 0.612587 57 1 0 -5.123329 -2.515898 1.544967 58 1 0 -5.227401 -2.714994 -0.211387 59 17 0 -7.213260 -1.836036 0.718703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2933807 0.0792248 0.0694307 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.3670419131 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000028 -0.000004 -0.000064 Rot= 1.000000 -0.000049 0.000013 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) = -1298.95887876 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 0.92168611D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041844 -0.000043305 0.000052936 2 6 -0.000353169 0.000180193 0.000433031 3 6 0.000502826 0.000045077 -0.000606151 4 6 0.000033032 0.000053031 -0.000037059 5 6 -0.000009549 0.000036207 -0.000010924 6 6 0.000067315 -0.000115194 0.000051245 7 1 -0.000081672 -0.000101692 0.000090255 8 1 -0.000028173 -0.000016571 -0.000004911 9 1 -0.000029989 -0.000012465 0.000000087 10 1 -0.000012353 0.000002727 0.000012798 11 1 -0.000032816 0.000021767 -0.000007574 12 1 -0.000010721 0.000031883 -0.000015530 13 6 -0.000019299 -0.000092445 -0.000233296 14 1 -0.000008568 0.000039316 -0.000000111 15 1 0.000102957 0.000023864 0.000016824 16 1 -0.000070133 0.000109636 0.000112618 17 6 0.000032086 0.000084348 0.000143698 18 1 0.000107326 -0.000128131 -0.000141758 19 1 -0.000130885 0.000080188 -0.000097406 20 1 -0.000000928 -0.000059511 0.000135404 21 6 0.000898936 -0.000652688 -0.000999724 22 1 0.000262845 -0.000233290 0.000667550 23 1 -0.000189467 0.000632491 0.000353966 24 1 -0.000940737 0.000184948 0.000067904 25 6 0.000026817 0.000000497 0.000020469 26 1 -0.000032058 -0.000001243 -0.000060753 27 1 -0.000017941 -0.000055550 0.000011625 28 6 0.000002394 0.000009303 0.000012376 29 1 0.000001793 0.000021739 -0.000008740 30 1 -0.000006096 -0.000034406 -0.000021235 31 6 0.000016537 -0.000005244 0.000046324 32 1 0.000015451 -0.000001617 -0.000002024 33 6 0.000004479 0.000000594 -0.000009877 34 6 0.000043879 0.000063418 -0.000051811 35 1 -0.000158703 -0.000008432 0.000031567 36 1 0.000093979 -0.000046848 0.000131211 37 1 0.000025166 -0.000075347 -0.000114393 38 6 0.000019852 -0.000025295 0.000033458 39 1 -0.000003781 0.000042647 -0.000064991 40 7 0.000015777 -0.000023997 -0.000157654 41 1 0.000039058 0.000120667 0.000132075 42 1 -0.000056467 -0.000077606 0.000063382 43 1 -0.000022893 0.000034723 -0.000041476 44 1 -0.000010822 -0.000030846 0.000019243 45 1 -0.000006981 0.000039106 0.000032491 46 6 -0.000009264 0.000003645 0.000013616 47 1 0.000022224 0.000008083 0.000003155 48 1 -0.000002433 0.000011189 -0.000003810 49 6 -0.000021362 0.000004239 -0.000001932 50 6 -0.000110293 0.000124732 0.000222040 51 1 0.000384591 -0.000091702 -0.000036209 52 1 -0.000175096 -0.000283810 0.000022062 53 1 -0.000096660 0.000247415 -0.000252346 54 6 0.000001132 -0.000022838 -0.000004904 55 1 -0.000002211 0.000040382 0.000047146 56 6 -0.000022619 -0.000006322 -0.000006313 57 1 0.000022539 -0.000023762 0.000036643 58 1 0.000007299 -0.000014884 -0.000030265 59 17 -0.000034307 -0.000013013 0.000005975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999724 RMS 0.000187674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17330 NET REACTION COORDINATE UP TO THIS POINT = 17.59683 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.837841 -1.352877 1.014410 2 6 0 1.735122 0.802929 0.424900 3 6 0 2.477741 0.805559 -0.693805 4 6 0 2.597310 -0.448747 -1.524382 5 6 0 3.969386 -1.158443 -1.400116 6 6 0 4.140157 -1.805918 -0.055261 7 1 0 1.231106 -0.131188 0.679862 8 1 0 1.809422 -1.158123 -1.251140 9 1 0 2.447901 -0.204581 -2.583012 10 1 0 4.015749 -1.924806 -2.185603 11 1 0 4.768488 -0.440860 -1.610335 12 1 0 3.499056 -2.673783 0.117507 13 6 0 4.754253 -2.058757 2.338919 14 1 0 4.153811 -2.969527 2.291041 15 1 0 5.746643 -2.304146 2.734849 16 1 0 4.293877 -1.395540 3.079336 17 6 0 5.684581 -0.113607 1.008940 18 1 0 5.203524 0.649358 1.629226 19 1 0 6.665477 -0.298414 1.459807 20 1 0 5.823834 0.318579 0.018546 21 6 0 3.191531 2.007684 -1.246893 22 1 0 2.707138 2.340884 -2.170939 23 1 0 3.199827 2.853788 -0.558621 24 1 0 4.231128 1.782914 -1.506863 25 6 0 1.455828 1.931042 1.369087 26 1 0 1.731492 1.616660 2.384163 27 1 0 2.070949 2.805248 1.141988 28 6 0 -0.035862 2.335041 1.397207 29 1 0 -0.636045 1.450203 1.626226 30 1 0 -0.177433 3.027099 2.236416 31 6 0 -1.332372 2.429278 -0.763992 32 1 0 -1.627284 3.034007 -1.622567 33 6 0 -0.520174 3.005812 0.135521 34 6 0 -0.050484 4.422949 -0.057749 35 1 0 1.042857 4.492295 -0.087157 36 1 0 -0.434445 4.851789 -0.985452 37 1 0 -0.380660 5.059488 0.771311 38 6 0 -1.936627 1.058070 -0.737578 39 1 0 -1.537302 0.455101 0.082642 40 7 0 6.608308 -3.346436 -0.680021 41 1 0 6.230382 -4.031581 -1.334587 42 1 0 7.283320 -2.756742 -1.167291 43 1 0 7.078561 -3.836167 0.081475 44 1 0 5.803536 -2.735779 -0.286302 45 1 0 -1.664682 0.537853 -1.664835 46 6 0 -3.472677 1.109995 -0.618535 47 1 0 -3.734164 1.628027 0.308800 48 1 0 -3.867208 1.721433 -1.440874 49 6 0 -4.134089 -0.244987 -0.649873 50 6 0 -4.081311 -0.967700 -1.965963 51 1 0 -3.056234 -1.255799 -2.223450 52 1 0 -4.695453 -1.867725 -1.988264 53 1 0 -4.433224 -0.309552 -2.767044 54 6 0 -4.730459 -0.719266 0.456254 55 1 0 -4.746180 -0.088097 1.342220 56 6 0 -5.411977 -2.030199 0.610057 57 1 0 -5.122595 -2.521349 1.539557 58 1 0 -5.230042 -2.712532 -0.217220 59 17 0 -7.214227 -1.837803 0.720284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2933961 0.0792078 0.0694151 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.3511001600 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000022 0.000070 -0.000056 Rot= 1.000000 -0.000053 0.000021 0.000016 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) = -1298.95888385 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.90461531D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080632 0.000066876 -0.000100923 2 6 0.000419986 -0.000132785 -0.000484161 3 6 -0.000455467 0.000024539 0.000551239 4 6 0.000004868 -0.000001897 0.000000102 5 6 0.000075096 -0.000046171 0.000009369 6 6 0.000062967 -0.000001171 -0.000048757 7 1 0.000076772 0.000108217 -0.000088417 8 1 0.000041913 0.000023321 0.000006231 9 1 0.000002364 -0.000010369 0.000029671 10 1 0.000004386 0.000007893 0.000027276 11 1 -0.000015316 -0.000061229 0.000006788 12 1 0.000031218 0.000033605 -0.000000043 13 6 0.000094108 -0.000057039 0.000269155 14 1 -0.000007879 0.000047603 -0.000005627 15 1 -0.000121183 0.000060338 -0.000031702 16 1 0.000067372 -0.000096345 -0.000147082 17 6 -0.000084730 -0.000190766 -0.000057442 18 1 -0.000111224 0.000158466 0.000102603 19 1 0.000162062 -0.000069554 0.000079101 20 1 -0.000006905 0.000054393 -0.000140557 21 6 -0.000807477 0.000754102 0.000884028 22 1 -0.000183958 0.000092455 -0.000432124 23 1 0.000188732 -0.000705229 -0.000438427 24 1 0.000731456 -0.000109685 -0.000015921 25 6 -0.000000246 0.000023026 -0.000033855 26 1 -0.000004000 -0.000013068 0.000036553 27 1 -0.000004408 0.000000291 0.000005535 28 6 -0.000037865 0.000022835 -0.000045131 29 1 -0.000002194 0.000016027 0.000003399 30 1 -0.000014555 -0.000007639 0.000001824 31 6 0.000022154 0.000035627 -0.000021227 32 1 0.000015728 -0.000020849 0.000052722 33 6 -0.000008588 0.000010681 -0.000045983 34 6 -0.000025785 -0.000051383 0.000003393 35 1 0.000039468 -0.000003407 0.000034814 36 1 0.000002738 -0.000008168 0.000001944 37 1 -0.000018994 -0.000004866 -0.000009908 38 6 0.000013146 0.000019600 -0.000026336 39 1 0.000007504 0.000000389 0.000003230 40 7 0.000038498 0.000045029 0.000129109 41 1 0.000001294 0.000020031 -0.000009211 42 1 -0.000079670 -0.000088680 0.000054884 43 1 -0.000057835 0.000092063 -0.000124209 44 1 0.000070226 -0.000064585 -0.000049959 45 1 0.000006286 0.000014011 -0.000008783 46 6 0.000041378 -0.000006605 0.000069400 47 1 -0.000010958 0.000033578 0.000048830 48 1 -0.000029744 0.000043102 -0.000062647 49 6 0.000000889 0.000009359 0.000037224 50 6 0.000017586 -0.000135606 0.000061693 51 1 0.000061131 -0.000012701 -0.000025649 52 1 0.000033476 0.000010856 -0.000007751 53 1 -0.000046057 0.000114998 -0.000135639 54 6 -0.000034109 -0.000013834 0.000021169 55 1 -0.000012744 0.000064564 0.000065246 56 6 -0.000056277 0.000047271 -0.000051540 57 1 0.000028302 -0.000037671 0.000099485 58 1 0.000016015 -0.000081352 -0.000080489 59 17 -0.000060323 -0.000022494 0.000033482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884028 RMS 0.000168784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17999 NET REACTION COORDINATE UP TO THIS POINT = 17.77682 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.837659 -1.352020 1.014057 2 6 0 1.736712 0.801040 0.425127 3 6 0 2.476082 0.805953 -0.694258 4 6 0 2.597853 -0.448350 -1.525047 5 6 0 3.969668 -1.159062 -1.400278 6 6 0 4.139991 -1.805670 -0.055219 7 1 0 1.235028 -0.134048 0.679484 8 1 0 1.810159 -1.158074 -1.252446 9 1 0 2.449233 -0.204193 -2.583718 10 1 0 4.014806 -1.926138 -2.184969 11 1 0 4.769688 -0.443029 -1.611329 12 1 0 3.498873 -2.673279 0.118319 13 6 0 4.754105 -2.056328 2.339606 14 1 0 4.151675 -2.965857 2.293453 15 1 0 5.745991 -2.302041 2.734981 16 1 0 4.295453 -1.391295 3.078507 17 6 0 5.685320 -0.113538 1.007061 18 1 0 5.205311 0.650863 1.627653 19 1 0 6.666856 -0.299816 1.457500 20 1 0 5.824037 0.318140 0.015798 21 6 0 3.187862 2.009668 -1.246536 22 1 0 2.704344 2.345024 -2.171714 23 1 0 3.201089 2.850860 -0.556807 24 1 0 4.230070 1.783935 -1.505342 25 6 0 1.454944 1.928428 1.369899 26 1 0 1.728291 1.612998 2.385418 27 1 0 2.070428 2.803019 1.145177 28 6 0 -0.037040 2.332495 1.395480 29 1 0 -0.637845 1.447502 1.622228 30 1 0 -0.180205 3.023329 2.235471 31 6 0 -1.331114 2.430494 -0.766794 32 1 0 -1.625044 3.036866 -1.624332 33 6 0 -0.519262 3.005146 0.134122 34 6 0 -0.049780 4.422729 -0.055289 35 1 0 1.043649 4.494840 -0.064821 36 1 0 -0.418352 4.848265 -0.990650 37 1 0 -0.396428 5.060516 0.766017 38 6 0 -1.936259 1.059615 -0.742811 39 1 0 -1.531842 0.452559 0.071956 40 7 0 6.607356 -3.347513 -0.679194 41 1 0 6.228336 -4.038289 -1.327411 42 1 0 7.278647 -2.759558 -1.173692 43 1 0 7.082201 -3.830487 0.083656 44 1 0 5.802878 -2.736459 -0.286353 45 1 0 -1.670423 0.543955 -1.674379 46 6 0 -3.471663 1.111187 -0.614143 47 1 0 -3.727822 1.625159 0.317089 48 1 0 -3.871247 1.726207 -1.431608 49 6 0 -4.133113 -0.243755 -0.647944 50 6 0 -4.073747 -0.967667 -1.963507 51 1 0 -3.050786 -1.286010 -2.199287 52 1 0 -4.714020 -1.850181 -1.998174 53 1 0 -4.389606 -0.298643 -2.772563 54 6 0 -4.733192 -0.718234 0.456104 55 1 0 -4.752462 -0.087144 1.342227 56 6 0 -5.413702 -2.030062 0.607425 57 1 0 -5.122533 -2.523364 1.535469 58 1 0 -5.232346 -2.710349 -0.221918 59 17 0 -7.215687 -1.838741 0.721198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934381 0.0792141 0.0694192 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.4228760232 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000115 -0.000004 0.000012 Rot= 1.000000 -0.000031 0.000017 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) = -1298.95888038 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 0.96516284D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020878 0.000035104 -0.000005909 2 6 -0.000476264 0.000131928 0.000505472 3 6 0.000488173 -0.000005316 -0.000579741 4 6 0.000000220 0.000041119 -0.000014448 5 6 -0.000100318 0.000050415 0.000014825 6 6 0.000039605 -0.000073569 0.000037375 7 1 -0.000051573 -0.000092502 0.000098014 8 1 -0.000023048 0.000000224 -0.000012407 9 1 -0.000013435 -0.000002073 0.000000942 10 1 -0.000006313 -0.000024081 -0.000046191 11 1 0.000028238 0.000077973 -0.000018163 12 1 -0.000028547 0.000008613 -0.000013924 13 6 -0.000133448 -0.000050222 -0.000236988 14 1 0.000057361 0.000007621 -0.000008991 15 1 0.000186919 -0.000086031 0.000097304 16 1 -0.000109217 0.000132679 0.000172673 17 6 0.000107033 0.000177632 0.000072733 18 1 0.000124984 -0.000174983 -0.000137579 19 1 -0.000185001 0.000099006 -0.000102170 20 1 -0.000004424 -0.000086023 0.000193755 21 6 0.000885243 -0.000958676 -0.000945428 22 1 0.000165242 -0.000111474 0.000401755 23 1 -0.000261383 0.000905174 0.000601744 24 1 -0.000701172 0.000089897 -0.000030545 25 6 -0.000017964 -0.000075053 0.000026249 26 1 -0.000010618 0.000020592 -0.000060943 27 1 -0.000003332 -0.000023211 -0.000014873 28 6 0.000019365 -0.000057983 0.000015406 29 1 0.000015344 -0.000002549 0.000004155 30 1 0.000007927 -0.000005029 -0.000003736 31 6 0.000018297 -0.000005943 -0.000018192 32 1 -0.000018217 0.000019439 -0.000048078 33 6 0.000021354 -0.000007222 0.000005740 34 6 -0.000020845 -0.000023962 0.000023391 35 1 0.000047892 0.000009712 -0.000030320 36 1 -0.000029762 0.000003973 -0.000028059 37 1 -0.000005840 0.000021849 0.000048343 38 6 -0.000010338 0.000006978 -0.000068497 39 1 -0.000013913 0.000002451 -0.000005657 40 7 0.000056096 -0.000061573 -0.000078130 41 1 0.000050454 0.000083681 0.000085125 42 1 -0.000088297 -0.000081727 0.000074818 43 1 -0.000025849 0.000042105 -0.000085131 44 1 -0.000009824 0.000016268 0.000009390 45 1 -0.000001600 -0.000010371 0.000017163 46 6 0.000034096 0.000044909 0.000078788 47 1 0.000010238 -0.000006081 -0.000026813 48 1 0.000022067 -0.000012976 0.000006773 49 6 0.000040503 0.000069740 0.000037267 50 6 0.000210190 -0.000189411 -0.000615327 51 1 -0.000826349 0.000212598 0.000103147 52 1 0.000452399 0.000531996 -0.000056712 53 1 0.000221264 -0.000590241 0.000575935 54 6 -0.000044964 0.000018411 0.000027869 55 1 0.000012986 -0.000013820 -0.000011449 56 6 -0.000002611 -0.000001001 -0.000033902 57 1 0.000011766 0.000000705 -0.000015381 58 1 0.000002178 0.000003905 -0.000002564 59 17 -0.000092088 -0.000033595 0.000020095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958676 RMS 0.000220814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18320 NET REACTION COORDINATE UP TO THIS POINT = 17.96001 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.838187 -1.349191 1.013160 2 6 0 1.734610 0.798813 0.424141 3 6 0 2.476729 0.805107 -0.694442 4 6 0 2.598898 -0.447859 -1.526756 5 6 0 3.971234 -1.157055 -1.401877 6 6 0 4.141558 -1.803530 -0.056551 7 1 0 1.232689 -0.136815 0.677064 8 1 0 1.811441 -1.158340 -1.255271 9 1 0 2.450392 -0.202563 -2.585204 10 1 0 4.017690 -1.923927 -2.186899 11 1 0 4.770449 -0.439763 -1.612489 12 1 0 3.499868 -2.670807 0.116932 13 6 0 4.754281 -2.054063 2.338626 14 1 0 4.152654 -2.963920 2.291821 15 1 0 5.746285 -2.300508 2.734271 16 1 0 4.295324 -1.389596 3.078475 17 6 0 5.684968 -0.110027 1.006539 18 1 0 5.203657 0.654034 1.625847 19 1 0 6.666028 -0.294462 1.457745 20 1 0 5.824280 0.320873 0.015414 21 6 0 3.188484 2.009451 -1.245336 22 1 0 2.704914 2.342612 -2.170687 23 1 0 3.194546 2.854016 -0.555953 24 1 0 4.230067 1.786787 -1.503580 25 6 0 1.452610 1.924467 1.370535 26 1 0 1.725264 1.607158 2.385556 27 1 0 2.068641 2.799155 1.147668 28 6 0 -0.039148 2.328762 1.395720 29 1 0 -0.640314 1.443276 1.619546 30 1 0 -0.183106 3.017410 2.237312 31 6 0 -1.329856 2.432263 -0.768238 32 1 0 -1.623017 3.040579 -1.624719 33 6 0 -0.519623 3.004796 0.135486 34 6 0 -0.050617 4.423092 -0.049185 35 1 0 1.042990 4.496170 -0.055809 36 1 0 -0.417310 4.850413 -0.984614 37 1 0 -0.399924 5.058679 0.772875 38 6 0 -1.934421 1.061111 -0.747723 39 1 0 -1.527452 0.451426 0.063848 40 7 0 6.602746 -3.353266 -0.678633 41 1 0 6.221299 -4.041018 -1.328270 42 1 0 7.277767 -2.768364 -1.170945 43 1 0 7.074064 -3.839321 0.084021 44 1 0 5.800918 -2.738347 -0.286481 45 1 0 -1.670699 0.548845 -1.681747 46 6 0 -3.469457 1.111406 -0.614658 47 1 0 -3.723751 1.625375 0.317135 48 1 0 -3.871702 1.725900 -1.431374 49 6 0 -4.129763 -0.244219 -0.646894 50 6 0 -4.063165 -0.972110 -1.960119 51 1 0 -3.039543 -1.283645 -2.193976 52 1 0 -4.695881 -1.858241 -1.993664 53 1 0 -4.382414 -0.309074 -2.770724 54 6 0 -4.735970 -0.715283 0.455393 55 1 0 -4.759963 -0.081528 1.339578 56 6 0 -5.415831 -2.027467 0.607563 57 1 0 -5.124189 -2.519738 1.536046 58 1 0 -5.233783 -2.708303 -0.221189 59 17 0 -7.218151 -1.838303 0.721298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934842 0.0792252 0.0694300 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.5255048163 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000021 -0.000053 0.000024 Rot= 1.000000 -0.000089 0.000028 0.000020 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888942 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10048332D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029149 -0.000034541 0.000107522 2 6 0.000168065 -0.000030491 -0.000183874 3 6 -0.000153096 0.000005024 0.000174040 4 6 -0.000005797 -0.000020024 -0.000007628 5 6 0.000039698 -0.000017474 -0.000015284 6 6 -0.000021705 -0.000019748 -0.000025708 7 1 0.000017592 0.000034817 -0.000032910 8 1 0.000014058 0.000005488 -0.000002070 9 1 0.000004418 0.000001291 0.000008749 10 1 0.000002979 0.000021428 0.000029612 11 1 -0.000022649 -0.000031202 0.000010820 12 1 0.000018192 0.000006075 -0.000005653 13 6 0.000068952 0.000090675 -0.000031928 14 1 -0.000074366 -0.000033761 -0.000025848 15 1 0.000018775 0.000050385 -0.000004411 16 1 0.000000153 -0.000021572 -0.000052745 17 6 -0.000040392 -0.000037694 0.000005423 18 1 -0.000010789 0.000000642 0.000003092 19 1 0.000020479 -0.000027748 0.000023579 20 1 0.000006108 0.000013442 -0.000022526 21 6 -0.000307483 0.000418074 0.000253438 22 1 0.000031074 -0.000018352 0.000015406 23 1 0.000109618 -0.000395849 -0.000298436 24 1 0.000100261 0.000007508 0.000071721 25 6 0.000003503 0.000002587 0.000003753 26 1 0.000002105 0.000004148 0.000001318 27 1 -0.000013465 -0.000010399 0.000000856 28 6 -0.000009241 -0.000024567 0.000005261 29 1 0.000004796 0.000006759 0.000003999 30 1 -0.000001749 0.000016829 0.000009747 31 6 0.000005947 -0.000006391 -0.000004715 32 1 -0.000002883 0.000009256 -0.000008790 33 6 -0.000000122 -0.000011106 0.000005225 34 6 0.000049404 0.000063765 -0.000010718 35 1 -0.000094849 0.000000461 -0.000027066 36 1 0.000011741 0.000006560 0.000050927 37 1 0.000026481 -0.000021460 -0.000021659 38 6 0.000004362 -0.000026273 -0.000019555 39 1 -0.000014938 0.000011786 -0.000014298 40 7 -0.000050250 0.000055168 -0.000031418 41 1 -0.000020966 -0.000052490 -0.000027424 42 1 0.000088824 0.000099312 -0.000112966 43 1 0.000042147 -0.000115527 0.000140059 44 1 -0.000057871 0.000013212 0.000030250 45 1 -0.000009228 0.000012030 0.000036626 46 6 -0.000012730 0.000017786 0.000000398 47 1 0.000009594 -0.000035986 -0.000053506 48 1 0.000026965 -0.000033596 0.000049319 49 6 -0.000009304 -0.000001752 -0.000002360 50 6 -0.000002926 0.000253000 0.000215683 51 1 0.000246865 -0.000055164 -0.000006553 52 1 -0.000202553 -0.000262428 0.000028489 53 1 -0.000067215 0.000108173 -0.000133866 54 6 0.000020827 0.000017983 -0.000037245 55 1 0.000013289 -0.000042122 -0.000051089 56 6 -0.000000269 0.000001808 -0.000003835 57 1 -0.000007234 -0.000001736 -0.000015439 58 1 0.000002330 0.000018902 0.000011306 59 17 0.000005320 0.000015076 -0.000005095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418074 RMS 0.000083175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16177 NET REACTION COORDINATE UP TO THIS POINT = 18.12178 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.838197 -1.347453 1.011997 2 6 0 1.734785 0.795593 0.423266 3 6 0 2.474630 0.804484 -0.695905 4 6 0 2.599792 -0.447692 -1.529249 5 6 0 3.972892 -1.155661 -1.403325 6 6 0 4.142917 -1.802632 -0.058085 7 1 0 1.234568 -0.140955 0.675335 8 1 0 1.813008 -1.159498 -1.259508 9 1 0 2.452511 -0.201609 -2.587667 10 1 0 4.020758 -1.922050 -2.188652 11 1 0 4.771715 -0.437746 -1.612952 12 1 0 3.501443 -2.670178 0.114951 13 6 0 4.754143 -2.051048 2.337731 14 1 0 4.153711 -2.962010 2.291200 15 1 0 5.746097 -2.293618 2.734814 16 1 0 4.292143 -1.387002 3.075383 17 6 0 5.684310 -0.107912 1.005959 18 1 0 5.202409 0.655481 1.625933 19 1 0 6.665435 -0.292489 1.457537 20 1 0 5.823705 0.323969 0.015061 21 6 0 3.183709 2.011011 -1.245008 22 1 0 2.700400 2.345444 -2.169809 23 1 0 3.192612 2.851610 -0.554440 24 1 0 4.226635 1.789588 -1.502457 25 6 0 1.451806 1.920101 1.371007 26 1 0 1.723847 1.601342 2.385729 27 1 0 2.067868 2.795101 1.149747 28 6 0 -0.039872 2.324763 1.396341 29 1 0 -0.641416 1.438946 1.617790 30 1 0 -0.184015 3.011283 2.239686 31 6 0 -1.330673 2.434168 -0.766970 32 1 0 -1.624748 3.044766 -1.621503 33 6 0 -0.520224 3.004432 0.137991 34 6 0 -0.050637 4.422990 -0.043404 35 1 0 1.042882 4.493120 -0.068296 36 1 0 -0.431844 4.858530 -0.969147 37 1 0 -0.384189 5.053149 0.789278 38 6 0 -1.933736 1.062325 -0.749923 39 1 0 -1.526839 0.451624 0.060853 40 7 0 6.601553 -3.357083 -0.675839 41 1 0 6.222155 -4.032924 -1.338990 42 1 0 7.288764 -2.772802 -1.151830 43 1 0 7.057397 -3.857956 0.086974 44 1 0 5.800023 -2.739730 -0.286051 45 1 0 -1.668128 0.552325 -1.684567 46 6 0 -3.468935 1.110674 -0.618511 47 1 0 -3.724814 1.626369 0.311799 48 1 0 -3.871178 1.722787 -1.436921 49 6 0 -4.127745 -0.245761 -0.647913 50 6 0 -4.058158 -0.977129 -1.958605 51 1 0 -3.029346 -1.265113 -2.200969 52 1 0 -4.669564 -1.879097 -1.982072 53 1 0 -4.401332 -0.325518 -2.769098 54 6 0 -4.735569 -0.714124 0.454609 55 1 0 -4.761130 -0.077733 1.336741 56 6 0 -5.416099 -2.025595 0.610056 57 1 0 -5.126139 -2.515026 1.540620 58 1 0 -5.233386 -2.709222 -0.216251 59 17 0 -7.218411 -1.835157 0.720725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2935896 0.0792404 0.0694495 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.6652867889 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000020 -0.000126 0.000097 Rot= 1.000000 -0.000065 0.000017 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) = -1298.95888455 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 0.95251732D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123340 0.000101380 0.000070450 2 6 -0.000416337 0.000067915 0.000410634 3 6 0.000363623 -0.000022204 -0.000392144 4 6 0.000024090 0.000032695 -0.000008917 5 6 -0.000013580 0.000007489 0.000030535 6 6 -0.000130927 0.000017321 -0.000172396 7 1 -0.000038453 -0.000070470 0.000081246 8 1 -0.000029879 -0.000005710 0.000006854 9 1 -0.000001989 -0.000009469 0.000005825 10 1 -0.000013837 0.000003328 0.000000168 11 1 -0.000012954 0.000005054 0.000006887 12 1 0.000014324 0.000003646 0.000008424 13 6 -0.000242068 -0.000167479 -0.000232484 14 1 0.000128810 0.000019618 -0.000004887 15 1 0.000165210 -0.000118852 0.000120662 16 1 -0.000083197 0.000182957 0.000185039 17 6 0.000048659 0.000094528 -0.000003020 18 1 0.000051401 -0.000061471 -0.000059468 19 1 -0.000101492 0.000031521 -0.000060503 20 1 -0.000001258 -0.000062692 0.000101614 21 6 0.000770667 -0.000908045 -0.000614494 22 1 0.000004321 0.000057185 0.000003936 23 1 -0.000251489 0.000860903 0.000614357 24 1 -0.000399381 -0.000010137 -0.000092388 25 6 -0.000001042 -0.000041399 0.000007337 26 1 0.000014433 0.000006328 -0.000001367 27 1 0.000014108 0.000022787 -0.000004711 28 6 0.000013119 -0.000033140 0.000020477 29 1 0.000012206 0.000003071 -0.000005105 30 1 0.000015572 -0.000003263 -0.000008575 31 6 -0.000010422 -0.000001044 0.000008277 32 1 -0.000009253 0.000001915 -0.000011915 33 6 -0.000018767 -0.000016919 0.000029277 34 6 0.000016996 0.000038767 0.000026880 35 1 -0.000043265 0.000007532 0.000014539 36 1 0.000037683 -0.000018365 0.000001853 37 1 0.000010555 -0.000017957 -0.000046899 38 6 -0.000001672 0.000006294 -0.000008988 39 1 -0.000013597 0.000000050 0.000008065 40 7 -0.000117617 -0.000088251 0.000183890 41 1 -0.000034666 -0.000042084 -0.000082163 42 1 0.000076835 0.000083328 -0.000038588 43 1 0.000027063 0.000046654 -0.000029815 44 1 0.000063191 0.000014017 -0.000035859 45 1 -0.000003631 0.000000950 0.000011309 46 6 -0.000019349 -0.000003319 -0.000020654 47 1 -0.000006554 -0.000010072 -0.000013894 48 1 0.000005867 -0.000002784 0.000005752 49 6 -0.000016704 -0.000046027 -0.000008556 50 6 -0.000014077 -0.000157750 0.000026709 51 1 0.000018435 -0.000015654 -0.000048702 52 1 -0.000003696 0.000110631 -0.000004217 53 1 0.000002369 0.000064596 -0.000000125 54 6 0.000007441 0.000007322 0.000013814 55 1 0.000003332 0.000001802 0.000010152 56 6 0.000034510 -0.000027680 0.000023574 57 1 -0.000001020 0.000020313 -0.000045391 58 1 -0.000004135 0.000018332 0.000036134 59 17 -0.000011852 0.000022009 -0.000018446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908045 RMS 0.000157285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18313 NET REACTION COORDINATE UP TO THIS POINT = 18.30491 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.837187 -1.349892 1.012426 2 6 0 1.736225 0.797905 0.422156 3 6 0 2.478757 0.805352 -0.696074 4 6 0 2.601665 -0.446808 -1.529542 5 6 0 3.973732 -1.156516 -1.403593 6 6 0 4.142444 -1.803941 -0.058644 7 1 0 1.234049 -0.137898 0.673778 8 1 0 1.813686 -1.157372 -1.259799 9 1 0 2.454654 -0.200429 -2.587945 10 1 0 4.020875 -1.922754 -2.189013 11 1 0 4.773352 -0.439394 -1.612740 12 1 0 3.501067 -2.671704 0.113275 13 6 0 4.751212 -2.055271 2.337237 14 1 0 4.151566 -2.966407 2.288391 15 1 0 5.742758 -2.299303 2.735671 16 1 0 4.288487 -1.391995 3.075881 17 6 0 5.683694 -0.110661 1.007989 18 1 0 5.201450 0.652763 1.627305 19 1 0 6.664114 -0.295564 1.460488 20 1 0 5.824371 0.321122 0.017494 21 6 0 3.191200 2.010153 -1.245015 22 1 0 2.709121 2.344362 -2.170886 23 1 0 3.196945 2.853864 -0.554811 24 1 0 4.233133 1.787347 -1.502005 25 6 0 1.454411 1.922383 1.370022 26 1 0 1.728577 1.604216 2.384359 27 1 0 2.069406 2.797816 1.147382 28 6 0 -0.037583 2.325503 1.397526 29 1 0 -0.637812 1.439207 1.620459 30 1 0 -0.181099 3.012566 2.240468 31 6 0 -1.331921 2.432528 -0.764012 32 1 0 -1.626673 3.042268 -1.618894 33 6 0 -0.520164 3.003573 0.139230 34 6 0 -0.050372 4.421706 -0.044759 35 1 0 1.043034 4.491660 -0.069470 36 1 0 -0.431015 4.855402 -0.971469 37 1 0 -0.384022 5.053529 0.786425 38 6 0 -1.935770 1.061106 -0.745183 39 1 0 -1.531623 0.452113 0.068143 40 7 0 6.605962 -3.352560 -0.675320 41 1 0 6.228295 -4.031919 -1.335986 42 1 0 7.289276 -2.766103 -1.154470 43 1 0 7.066271 -3.848782 0.087694 44 1 0 5.802723 -2.737813 -0.285560 45 1 0 -1.668282 0.548533 -1.677824 46 6 0 -3.471218 1.110869 -0.617703 47 1 0 -3.728800 1.626862 0.311938 48 1 0 -3.870878 1.723316 -1.437065 49 6 0 -4.131237 -0.244957 -0.648470 50 6 0 -4.068374 -0.972380 -1.961741 51 1 0 -3.041711 -1.263706 -2.209131 52 1 0 -4.684148 -1.871086 -1.986410 53 1 0 -4.411600 -0.316103 -2.768419 54 6 0 -4.735121 -0.715605 0.455228 55 1 0 -4.756868 -0.081358 1.339050 56 6 0 -5.416609 -2.026680 0.609467 57 1 0 -5.127543 -2.516946 1.539799 58 1 0 -5.233943 -2.709896 -0.217174 59 17 0 -7.218994 -1.834718 0.718957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2936613 0.0791907 0.0694151 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.4617966144 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000006 0.000057 -0.000017 Rot= 1.000000 -0.000176 0.000036 0.000052 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) = -1298.95889013 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93647391D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003134 -0.000030565 0.000021224 2 6 0.000133063 -0.000011533 -0.000142354 3 6 -0.000105240 0.000002673 0.000119186 4 6 -0.000003875 -0.000015157 -0.000000733 5 6 -0.000010953 0.000014952 -0.000004948 6 6 -0.000000847 -0.000005877 0.000003423 7 1 0.000005717 0.000015828 -0.000020777 8 1 0.000014718 0.000004758 -0.000000720 9 1 0.000002752 -0.000001276 0.000011024 10 1 0.000001315 -0.000022533 -0.000025936 11 1 0.000016603 0.000019962 -0.000007821 12 1 -0.000008669 -0.000011650 0.000005046 13 6 0.000054790 0.000029278 0.000073633 14 1 -0.000032700 -0.000013450 0.000003290 15 1 -0.000035050 0.000024466 -0.000009812 16 1 0.000018295 -0.000039884 -0.000060617 17 6 -0.000005811 -0.000024169 0.000021569 18 1 -0.000009753 0.000018895 0.000014983 19 1 0.000007350 -0.000003451 0.000011077 20 1 0.000011889 0.000024475 -0.000052284 21 6 -0.000226629 0.000344185 0.000134428 22 1 0.000042586 -0.000041962 0.000086347 23 1 0.000081288 -0.000314220 -0.000246758 24 1 0.000068748 0.000020134 0.000059422 25 6 -0.000008804 0.000005328 -0.000007352 26 1 0.000001077 -0.000004261 0.000013671 27 1 0.000002449 0.000004542 -0.000001034 28 6 0.000018769 -0.000012525 0.000007112 29 1 -0.000006005 -0.000013011 0.000007552 30 1 -0.000001387 0.000014552 0.000020765 31 6 -0.000026868 -0.000017298 -0.000014061 32 1 -0.000006925 0.000019610 -0.000028737 33 6 0.000018854 0.000006319 0.000012639 34 6 0.000011254 -0.000010659 -0.000002399 35 1 0.000036146 0.000007040 0.000016264 36 1 -0.000010373 0.000015138 -0.000049994 37 1 -0.000023798 0.000032908 0.000031278 38 6 -0.000028328 0.000009833 0.000008582 39 1 0.000018125 -0.000028085 0.000036649 40 7 -0.000004177 0.000013413 -0.000030368 41 1 -0.000005233 -0.000018694 -0.000005398 42 1 0.000016416 0.000026227 -0.000021994 43 1 0.000027094 -0.000042651 0.000039753 44 1 -0.000027371 0.000016874 0.000015551 45 1 0.000010375 -0.000024963 -0.000040852 46 6 -0.000011678 -0.000006268 -0.000005524 47 1 -0.000002639 0.000001410 0.000007422 48 1 -0.000001683 0.000001226 0.000001270 49 6 0.000003723 0.000016898 0.000006932 50 6 -0.000009732 0.000039969 0.000028533 51 1 0.000042000 -0.000019432 0.000004016 52 1 -0.000033520 -0.000044215 -0.000002880 53 1 -0.000005080 0.000035128 -0.000032302 54 6 -0.000003639 -0.000004654 0.000010148 55 1 -0.000004389 -0.000013574 -0.000014648 56 6 0.000001670 -0.000008459 0.000002982 57 1 -0.000008997 0.000009067 -0.000019071 58 1 -0.000005069 0.000015913 0.000013595 59 17 0.000011288 -0.000006525 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344185 RMS 0.000053409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15504 NET REACTION COORDINATE UP TO THIS POINT = 18.45995 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836994 -1.351649 1.013124 2 6 0 1.737405 0.798152 0.421725 3 6 0 2.479288 0.805798 -0.696269 4 6 0 2.602868 -0.446288 -1.529933 5 6 0 3.974907 -1.156111 -1.403538 6 6 0 4.142353 -1.804594 -0.058741 7 1 0 1.234936 -0.137481 0.672910 8 1 0 1.814917 -1.156985 -1.260737 9 1 0 2.456447 -0.199635 -2.588318 10 1 0 4.022706 -1.921872 -2.189645 11 1 0 4.774772 -0.438650 -1.611544 12 1 0 3.500459 -2.672228 0.112221 13 6 0 4.749475 -2.056647 2.337791 14 1 0 4.147341 -2.966501 2.288806 15 1 0 5.740225 -2.302003 2.736453 16 1 0 4.287575 -1.392634 3.075494 17 6 0 5.683799 -0.112509 1.009612 18 1 0 5.200622 0.651133 1.627880 19 1 0 6.663208 -0.297567 1.464182 20 1 0 5.826761 0.319178 0.019172 21 6 0 3.191798 2.010997 -1.244142 22 1 0 2.708232 2.348904 -2.167013 23 1 0 3.204802 2.850172 -0.552159 24 1 0 4.233493 1.786706 -1.503442 25 6 0 1.455415 1.922907 1.369435 26 1 0 1.729714 1.605132 2.383899 27 1 0 2.070567 2.798096 1.146289 28 6 0 -0.036396 2.326949 1.397347 29 1 0 -0.637023 1.441521 1.622849 30 1 0 -0.178614 3.016010 2.238992 31 6 0 -1.329999 2.429497 -0.765173 32 1 0 -1.623843 3.037359 -1.621839 33 6 0 -0.519026 3.002584 0.137609 34 6 0 -0.051481 4.421428 -0.047499 35 1 0 1.041931 4.496526 -0.048596 36 1 0 -0.414250 4.846454 -0.985567 37 1 0 -0.406308 5.057901 0.771646 38 6 0 -1.935453 1.058664 -0.743046 39 1 0 -1.531560 0.450752 0.071485 40 7 0 6.608815 -3.349629 -0.675767 41 1 0 6.228745 -4.048703 -1.314743 42 1 0 7.273814 -2.762810 -1.180707 43 1 0 7.091771 -3.823113 0.088610 44 1 0 5.803920 -2.737938 -0.283900 45 1 0 -1.669894 0.543298 -1.674917 46 6 0 -3.470710 1.111263 -0.613903 47 1 0 -3.726326 1.625522 0.317292 48 1 0 -3.869968 1.726505 -1.431363 49 6 0 -4.133249 -0.243121 -0.647719 50 6 0 -4.073074 -0.967462 -1.963161 51 1 0 -3.051267 -1.284567 -2.199508 52 1 0 -4.711678 -1.850144 -1.998193 53 1 0 -4.390074 -0.299898 -2.771418 54 6 0 -4.735970 -0.716560 0.455381 55 1 0 -4.755620 -0.085625 1.341547 56 6 0 -5.418037 -2.027732 0.605611 57 1 0 -5.127225 -2.522350 1.532911 58 1 0 -5.237560 -2.707176 -0.224404 59 17 0 -7.219838 -1.835302 0.719959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2937189 0.0791635 0.0693973 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.4013487561 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000026 0.000075 -0.000039 Rot= 1.000000 -0.000038 0.000017 0.000012 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888408 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 0.97672377D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151745 0.000085874 -0.000294160 2 6 -0.000333487 0.000033172 0.000325241 3 6 0.000279804 -0.000004690 -0.000271003 4 6 0.000019471 0.000055262 -0.000015920 5 6 0.000051764 -0.000013662 0.000001915 6 6 0.000121057 0.000036148 0.000109878 7 1 -0.000020020 -0.000050401 0.000053296 8 1 -0.000029832 -0.000011390 -0.000000433 9 1 -0.000008540 -0.000002799 -0.000010491 10 1 -0.000010671 0.000053921 0.000069132 11 1 -0.000065939 -0.000055398 0.000028696 12 1 0.000013074 0.000026756 -0.000005459 13 6 -0.000201122 -0.000289898 -0.000197987 14 1 0.000176826 0.000096407 0.000020198 15 1 0.000116244 -0.000088873 0.000086776 16 1 -0.000098510 0.000186531 0.000196863 17 6 0.000053011 -0.000030614 -0.000055314 18 1 -0.000028504 0.000039496 0.000011945 19 1 0.000034295 0.000005359 0.000002710 20 1 -0.000028766 -0.000045385 0.000064360 21 6 0.000763379 -0.001024620 -0.000382425 22 1 -0.000099979 0.000127009 -0.000263305 23 1 -0.000272049 0.000943903 0.000714992 24 1 -0.000332322 -0.000053152 -0.000129594 25 6 0.000032266 -0.000018890 0.000006518 26 1 -0.000004001 -0.000000513 -0.000007993 27 1 0.000006533 0.000003353 0.000004953 28 6 -0.000008560 0.000011150 -0.000011704 29 1 -0.000005084 0.000009310 -0.000023352 30 1 0.000002860 -0.000016373 -0.000021939 31 6 0.000037524 -0.000019700 0.000000487 32 1 0.000009367 -0.000015055 0.000029604 33 6 -0.000017182 -0.000024004 -0.000012587 34 6 -0.000010114 0.000048258 -0.000003629 35 1 -0.000061775 0.000000553 -0.000034149 36 1 0.000007406 -0.000011792 0.000087075 37 1 0.000059821 -0.000062261 -0.000053401 38 6 0.000046480 -0.000036278 0.000009854 39 1 -0.000013342 0.000037024 -0.000073240 40 7 0.000305358 -0.000116614 -0.000003930 41 1 0.000125074 0.000217376 0.000186400 42 1 -0.000247182 -0.000290378 0.000197016 43 1 -0.000256027 0.000264631 -0.000382446 44 1 0.000066322 -0.000058586 -0.000020934 45 1 -0.000014610 0.000048460 0.000040289 46 6 0.000007147 0.000006164 0.000035657 47 1 0.000008995 -0.000010584 -0.000009775 48 1 0.000003068 -0.000008068 0.000007149 49 6 -0.000033852 -0.000018556 -0.000020364 50 6 -0.000070553 -0.000003185 -0.000024080 51 1 -0.000011949 0.000032598 0.000002088 52 1 0.000090481 0.000087068 0.000032928 53 1 0.000034057 -0.000071874 0.000032605 54 6 -0.000000534 0.000004978 -0.000010085 55 1 -0.000000894 0.000022136 0.000004337 56 6 -0.000019543 0.000053247 -0.000037353 57 1 0.000041295 -0.000028730 0.000070438 58 1 0.000025105 -0.000065615 -0.000071980 59 17 -0.000081392 0.000011793 0.000015633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024620 RMS 0.000170596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19161 NET REACTION COORDINATE UP TO THIS POINT = 18.65156 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836504 -1.350093 1.013044 2 6 0 1.736033 0.796738 0.421800 3 6 0 2.480075 0.805515 -0.695456 4 6 0 2.603833 -0.445548 -1.530408 5 6 0 3.975681 -1.155539 -1.403650 6 6 0 4.143041 -1.803646 -0.058810 7 1 0 1.233621 -0.139415 0.671698 8 1 0 1.815472 -1.156398 -1.262576 9 1 0 2.458108 -0.197774 -2.588667 10 1 0 4.023426 -1.921401 -2.189384 11 1 0 4.775504 -0.438338 -1.611714 12 1 0 3.501009 -2.671084 0.112198 13 6 0 4.749064 -2.055992 2.337644 14 1 0 4.147666 -2.965746 2.288608 15 1 0 5.739966 -2.302332 2.735825 16 1 0 4.287820 -1.392231 3.076800 17 6 0 5.683685 -0.111281 1.009919 18 1 0 5.200437 0.652629 1.628031 19 1 0 6.663184 -0.296425 1.464432 20 1 0 5.826415 0.320157 0.019546 21 6 0 3.193179 2.010916 -1.242081 22 1 0 2.711671 2.346371 -2.167947 23 1 0 3.197843 2.854239 -0.550640 24 1 0 4.234932 1.788391 -1.499047 25 6 0 1.452975 1.920182 1.370484 26 1 0 1.725018 1.600723 2.384975 27 1 0 2.068869 2.795519 1.149945 28 6 0 -0.038880 2.323989 1.395726 29 1 0 -0.639917 1.437909 1.617593 30 1 0 -0.183440 3.011015 2.238575 31 6 0 -1.329404 2.431354 -0.768068 32 1 0 -1.622771 3.041272 -1.623356 33 6 0 -0.519152 3.002321 0.136634 34 6 0 -0.050287 4.421000 -0.045691 35 1 0 1.043259 4.493896 -0.055703 36 1 0 -0.419803 4.850829 -0.978812 37 1 0 -0.396881 5.054518 0.779048 38 6 0 -1.934498 1.060396 -0.749795 39 1 0 -1.524339 0.447492 0.057783 40 7 0 6.606336 -3.350431 -0.678046 41 1 0 6.225711 -4.043842 -1.321729 42 1 0 7.276519 -2.765772 -1.176693 43 1 0 7.082524 -3.829636 0.085596 44 1 0 5.802948 -2.736978 -0.286492 45 1 0 -1.675344 0.551340 -1.686856 46 6 0 -3.468896 1.111627 -0.609838 47 1 0 -3.718726 1.621810 0.325241 48 1 0 -3.873914 1.730094 -1.422169 49 6 0 -4.131030 -0.242827 -0.645448 50 6 0 -4.062595 -0.969615 -1.959169 51 1 0 -3.041474 -1.303108 -2.179314 52 1 0 -4.714287 -1.842986 -2.001288 53 1 0 -4.357178 -0.298710 -2.774114 54 6 0 -4.738981 -0.715484 0.455111 55 1 0 -4.762780 -0.084065 1.340837 56 6 0 -5.420622 -2.027162 0.603280 57 1 0 -5.128235 -2.523695 1.529360 58 1 0 -5.240882 -2.705007 -0.228524 59 17 0 -7.222340 -1.835133 0.720728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938077 0.0791693 0.0694032 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.5169932945 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000095 -0.000048 -0.000041 Rot= 1.000000 -0.000097 0.000024 0.000017 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888725 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98981381D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156690 -0.000024398 0.000270117 2 6 0.000163986 -0.000032883 -0.000166288 3 6 -0.000142457 -0.000008823 0.000150762 4 6 0.000007489 -0.000030834 0.000003561 5 6 -0.000014903 0.000006317 0.000007650 6 6 -0.000142931 -0.000039443 -0.000154753 7 1 0.000003655 0.000028133 -0.000026138 8 1 0.000011954 0.000003323 0.000006035 9 1 0.000006509 -0.000003183 0.000012298 10 1 -0.000000145 -0.000026089 -0.000040992 11 1 0.000029568 0.000023578 -0.000004846 12 1 -0.000006690 -0.000023666 0.000000110 13 6 0.000018396 0.000166217 0.000029882 14 1 -0.000091733 -0.000109877 -0.000040222 15 1 0.000063843 0.000014315 0.000022176 16 1 0.000024286 -0.000023471 -0.000087008 17 6 -0.000034613 0.000017777 0.000057915 18 1 0.000022196 -0.000025777 -0.000017112 19 1 -0.000032795 -0.000004461 -0.000010240 20 1 0.000021480 0.000024195 -0.000042836 21 6 -0.000465797 0.000652488 0.000224645 22 1 0.000058869 -0.000059838 0.000145133 23 1 0.000148821 -0.000573729 -0.000448325 24 1 0.000218866 0.000017617 0.000094596 25 6 -0.000014515 0.000003289 0.000001488 26 1 0.000012710 -0.000001841 0.000015540 27 1 -0.000006303 0.000007309 0.000003422 28 6 -0.000020305 -0.000013248 -0.000000543 29 1 0.000007396 0.000009806 -0.000000050 30 1 0.000001226 0.000000770 0.000000060 31 6 0.000012157 0.000013360 -0.000012491 32 1 -0.000001169 0.000005247 0.000003894 33 6 -0.000009482 -0.000012842 -0.000006634 34 6 0.000037118 0.000027747 -0.000009258 35 1 -0.000055808 -0.000006206 -0.000010398 36 1 0.000007690 0.000009590 0.000024905 37 1 0.000018227 -0.000007528 -0.000001975 38 6 -0.000011270 -0.000026109 -0.000026648 39 1 -0.000024847 0.000019723 -0.000017712 40 7 -0.000261496 0.000110202 0.000050078 41 1 -0.000118848 -0.000197914 -0.000165969 42 1 0.000230660 0.000243508 -0.000176053 43 1 0.000170831 -0.000184059 0.000289134 44 1 -0.000018758 0.000027268 0.000001820 45 1 -0.000014040 0.000015759 0.000043588 46 6 0.000006995 0.000035590 0.000032840 47 1 0.000010499 -0.000025581 -0.000058967 48 1 0.000023187 -0.000029052 0.000034999 49 6 0.000005390 0.000021114 0.000013282 50 6 0.000099167 -0.000128097 -0.000421056 51 1 -0.000522653 0.000152004 0.000055478 52 1 0.000293791 0.000335148 -0.000052556 53 1 0.000139308 -0.000391642 0.000434608 54 6 0.000005218 0.000000503 -0.000016067 55 1 0.000001700 0.000004068 0.000002052 56 6 0.000011974 -0.000046315 -0.000009314 57 1 -0.000020020 0.000025261 -0.000056447 58 1 -0.000015377 0.000039091 0.000051798 59 17 -0.000004898 -0.000003412 -0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652488 RMS 0.000134722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16699 NET REACTION COORDINATE UP TO THIS POINT = 18.81856 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836821 -1.349129 1.013688 2 6 0 1.736675 0.795058 0.420970 3 6 0 2.479701 0.805760 -0.696443 4 6 0 2.605285 -0.444855 -1.531917 5 6 0 3.977435 -1.153980 -1.403973 6 6 0 4.143738 -1.802583 -0.059081 7 1 0 1.235191 -0.141807 0.669888 8 1 0 1.817208 -1.156405 -1.265119 9 1 0 2.460569 -0.196763 -2.590225 10 1 0 4.026499 -1.919388 -2.190340 11 1 0 4.777202 -0.436170 -1.610839 12 1 0 3.501877 -2.670377 0.111234 13 6 0 4.748589 -2.054545 2.338148 14 1 0 4.147727 -2.965119 2.288298 15 1 0 5.739283 -2.299010 2.737719 16 1 0 4.285293 -1.391070 3.075688 17 6 0 5.682835 -0.109554 1.011107 18 1 0 5.198933 0.653566 1.629420 19 1 0 6.662229 -0.294112 1.465752 20 1 0 5.825778 0.322520 0.020953 21 6 0 3.191261 2.012785 -1.241557 22 1 0 2.710209 2.349259 -2.166297 23 1 0 3.197855 2.852628 -0.549268 24 1 0 4.234538 1.791567 -1.496742 25 6 0 1.451771 1.917234 1.370754 26 1 0 1.722668 1.596460 2.385180 27 1 0 2.067229 2.793430 1.152388 28 6 0 -0.040477 2.319615 1.394385 29 1 0 -0.641087 1.432199 1.612004 30 1 0 -0.187484 3.003455 2.239420 31 6 0 -1.331063 2.434733 -0.768754 32 1 0 -1.625104 3.047680 -1.621631 33 6 0 -0.519628 3.002152 0.137113 34 6 0 -0.047157 4.419999 -0.042465 35 1 0 1.046556 4.486684 -0.073518 36 1 0 -0.432137 4.859229 -0.965069 37 1 0 -0.373949 5.048978 0.794013 38 6 0 -1.934912 1.063160 -0.755011 39 1 0 -1.520976 0.446795 0.047982 40 7 0 6.603631 -3.353402 -0.678544 41 1 0 6.223926 -4.029772 -1.341177 42 1 0 7.287309 -2.766225 -1.156716 43 1 0 7.064404 -3.853565 0.081857 44 1 0 5.801826 -2.738082 -0.286007 45 1 0 -1.677929 0.559454 -1.695481 46 6 0 -3.468803 1.111005 -0.609875 47 1 0 -3.716750 1.619638 0.326428 48 1 0 -3.877830 1.729455 -1.420167 49 6 0 -4.128518 -0.244742 -0.644629 50 6 0 -4.055308 -0.973117 -1.957046 51 1 0 -3.031132 -1.287472 -2.183373 52 1 0 -4.689774 -1.857705 -1.994455 53 1 0 -4.367044 -0.310144 -2.770031 54 6 0 -4.739931 -0.715540 0.454824 55 1 0 -4.767039 -0.082221 1.339134 56 6 0 -5.422292 -2.026741 0.603638 57 1 0 -5.130331 -2.523166 1.529651 58 1 0 -5.243415 -2.704786 -0.227849 59 17 0 -7.223716 -1.833504 0.721343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938308 0.0791755 0.0694115 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.5844465030 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.58D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000059 -0.000076 -0.000010 Rot= 1.000000 -0.000093 0.000018 0.000013 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888566 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.93818160D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163811 0.000000563 -0.000305449 2 6 -0.000176575 0.000003978 0.000168394 3 6 0.000130632 0.000004409 -0.000133791 4 6 0.000001341 0.000037101 -0.000025388 5 6 0.000049960 -0.000008021 -0.000004371 6 6 0.000152792 0.000051410 0.000164544 7 1 0.000003574 -0.000007059 0.000022773 8 1 0.000001206 0.000009181 -0.000006174 9 1 -0.000004090 -0.000003683 0.000008611 10 1 -0.000004442 0.000033214 0.000062235 11 1 -0.000042877 -0.000034348 0.000014610 12 1 0.000004635 0.000019853 0.000001462 13 6 -0.000134083 -0.000206340 -0.000154748 14 1 0.000118526 0.000082738 0.000024544 15 1 0.000076400 -0.000058092 0.000056282 16 1 -0.000071970 0.000114177 0.000123843 17 6 0.000029970 -0.000026702 -0.000051417 18 1 -0.000033787 0.000040358 0.000030682 19 1 0.000053119 -0.000014237 0.000032553 20 1 -0.000013987 -0.000017527 0.000004307 21 6 0.000554068 -0.000691028 -0.000112852 22 1 -0.000080101 0.000104018 -0.000270391 23 1 -0.000159680 0.000588847 0.000447077 24 1 -0.000278893 -0.000023422 -0.000091994 25 6 0.000005591 -0.000025413 0.000004096 26 1 0.000003292 0.000009154 -0.000014754 27 1 0.000000482 -0.000001485 -0.000009764 28 6 0.000005178 -0.000026483 0.000011683 29 1 0.000010741 0.000015005 0.000002829 30 1 0.000013083 0.000006100 -0.000014483 31 6 -0.000011443 0.000004123 0.000000845 32 1 -0.000001831 -0.000007774 0.000000603 33 6 -0.000008463 -0.000000255 0.000026468 34 6 0.000025014 0.000124111 0.000041430 35 1 -0.000126352 0.000028143 0.000022240 36 1 0.000072284 -0.000044878 0.000094358 37 1 0.000028046 -0.000090033 -0.000151321 38 6 0.000006281 -0.000008849 -0.000011887 39 1 -0.000021557 0.000020449 -0.000004935 40 7 0.000119927 0.000062823 -0.000033790 41 1 -0.000007250 0.000027415 0.000007169 42 1 -0.000069383 -0.000095853 0.000056213 43 1 -0.000063728 0.000087211 -0.000034529 44 1 0.000029188 -0.000075412 0.000000622 45 1 0.000000841 -0.000001294 0.000043727 46 6 0.000010122 -0.000005297 -0.000004261 47 1 -0.000010775 0.000004636 -0.000008588 48 1 0.000010465 -0.000008225 -0.000008980 49 6 -0.000010246 -0.000007210 0.000027762 50 6 -0.000032684 0.000142753 0.000344883 51 1 0.000389725 -0.000121343 -0.000055555 52 1 -0.000266486 -0.000310989 0.000031228 53 1 -0.000142231 0.000302924 -0.000343440 54 6 0.000012280 0.000023809 -0.000009158 55 1 0.000021768 -0.000010510 -0.000006714 56 6 -0.000024304 0.000059220 -0.000011782 57 1 0.000033415 -0.000031695 0.000078651 58 1 0.000029119 -0.000068225 -0.000064696 59 17 -0.000042037 0.000023960 -0.000011509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691028 RMS 0.000127466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17803 NET REACTION COORDINATE UP TO THIS POINT = 18.99659 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.835965 -1.350010 1.012778 2 6 0 1.736894 0.796011 0.420158 3 6 0 2.481247 0.806011 -0.696833 4 6 0 2.606337 -0.444410 -1.532585 5 6 0 3.978220 -1.154205 -1.404681 6 6 0 4.144293 -1.803448 -0.060161 7 1 0 1.234668 -0.140470 0.669032 8 1 0 1.817837 -1.155653 -1.266269 9 1 0 2.461916 -0.195906 -2.590845 10 1 0 4.027028 -1.919367 -2.191047 11 1 0 4.778230 -0.436726 -1.611196 12 1 0 3.502116 -2.671113 0.109471 13 6 0 4.747086 -2.056636 2.336821 14 1 0 4.147855 -2.967826 2.285933 15 1 0 5.737853 -2.300856 2.737397 16 1 0 4.282512 -1.393941 3.075051 17 6 0 5.682828 -0.110922 1.011703 18 1 0 5.199325 0.651802 1.631054 19 1 0 6.662292 -0.296593 1.466195 20 1 0 5.825648 0.322145 0.022002 21 6 0 3.194295 2.012078 -1.242048 22 1 0 2.714355 2.347368 -2.169033 23 1 0 3.197678 2.855064 -0.550569 24 1 0 4.236644 1.790190 -1.497250 25 6 0 1.453590 1.918454 1.369989 26 1 0 1.726636 1.598226 2.383980 27 1 0 2.068711 2.794428 1.149864 28 6 0 -0.038406 2.321346 1.396724 29 1 0 -0.638778 1.434577 1.617248 30 1 0 -0.182844 3.006650 2.240939 31 6 0 -1.332149 2.433265 -0.764828 32 1 0 -1.626845 3.044779 -1.618490 33 6 0 -0.520026 3.002143 0.139495 34 6 0 -0.049279 4.420382 -0.041506 35 1 0 1.043917 4.489737 -0.066604 36 1 0 -0.429882 4.856632 -0.966761 37 1 0 -0.381937 5.050288 0.791127 38 6 0 -1.936204 1.061831 -0.748356 39 1 0 -1.529521 0.450409 0.061871 40 7 0 6.606317 -3.352859 -0.676605 41 1 0 6.229755 -4.026290 -1.344086 42 1 0 7.295472 -2.766375 -1.147373 43 1 0 7.058986 -3.856077 0.086634 44 1 0 5.802983 -2.737886 -0.287567 45 1 0 -1.671462 0.552147 -1.683317 46 6 0 -3.471228 1.110943 -0.616116 47 1 0 -3.726355 1.625251 0.315104 48 1 0 -3.873456 1.724639 -1.433279 49 6 0 -4.131281 -0.244835 -0.647520 50 6 0 -4.065082 -0.973412 -1.960058 51 1 0 -3.037978 -1.269681 -2.201566 52 1 0 -4.684557 -1.870066 -1.986734 53 1 0 -4.401451 -0.316506 -2.769707 54 6 0 -4.737631 -0.715026 0.455008 55 1 0 -4.760665 -0.080791 1.338743 56 6 0 -5.419976 -2.025813 0.608280 57 1 0 -5.130660 -2.517193 1.538031 58 1 0 -5.238267 -2.708455 -0.219124 59 17 0 -7.222130 -1.832613 0.719281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938012 0.0791562 0.0693980 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.4037288547 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000085 -0.000012 0.000088 Rot= 1.000000 -0.000025 0.000008 0.000017 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888862 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.92498581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258108 -0.000001700 0.000352247 2 6 0.000137652 0.000001114 -0.000149342 3 6 -0.000094251 -0.000003061 0.000109481 4 6 0.000009137 -0.000023961 0.000010390 5 6 -0.000008061 0.000008433 0.000000859 6 6 -0.000234217 -0.000011949 -0.000283434 7 1 -0.000007879 0.000005933 -0.000012447 8 1 0.000001990 -0.000003875 0.000010302 9 1 0.000002426 -0.000002313 0.000012098 10 1 0.000001548 -0.000017554 -0.000038540 11 1 0.000009664 0.000006235 -0.000008079 12 1 0.000019667 -0.000008498 0.000007865 13 6 0.000116369 0.000130968 0.000150295 14 1 -0.000078253 -0.000053467 -0.000010734 15 1 -0.000100184 0.000053899 -0.000047881 16 1 0.000057164 -0.000103137 -0.000124630 17 6 -0.000037138 -0.000000623 0.000022178 18 1 0.000016185 -0.000014522 -0.000021350 19 1 -0.000057205 -0.000003877 -0.000028642 20 1 0.000016321 0.000006088 -0.000004979 21 6 -0.000434428 0.000548741 0.000009038 22 1 0.000091221 -0.000091505 0.000278386 23 1 0.000109727 -0.000448541 -0.000354458 24 1 0.000215475 0.000010645 0.000084310 25 6 0.000006171 0.000009001 -0.000007698 26 1 0.000005084 -0.000003400 0.000015373 27 1 0.000005743 0.000005910 0.000007124 28 6 0.000010372 0.000004812 -0.000003354 29 1 -0.000014099 -0.000020062 0.000010134 30 1 -0.000000771 0.000014300 0.000027238 31 6 -0.000021174 -0.000014029 0.000000620 32 1 0.000000136 0.000005940 -0.000013440 33 6 0.000007669 -0.000004759 -0.000001716 34 6 -0.000032880 -0.000166021 -0.000008084 35 1 0.000191968 -0.000009631 0.000014806 36 1 -0.000082105 0.000047897 -0.000187765 37 1 -0.000091045 0.000146246 0.000182191 38 6 -0.000018940 0.000022744 0.000019923 39 1 0.000023344 -0.000035589 0.000043694 40 7 -0.000033366 -0.000151268 0.000091542 41 1 0.000066049 0.000025364 0.000038573 42 1 -0.000032456 0.000018560 0.000014591 43 1 0.000019907 0.000004273 -0.000117854 44 1 -0.000003052 0.000102194 -0.000011359 45 1 0.000013461 -0.000026443 -0.000050315 46 6 -0.000024863 -0.000006596 -0.000026716 47 1 -0.000003697 0.000010590 0.000020468 48 1 -0.000007850 0.000016211 -0.000011533 49 6 0.000006045 -0.000017883 -0.000044854 50 6 0.000000688 -0.000123471 -0.000187419 51 1 -0.000217573 0.000058597 0.000022208 52 1 0.000121073 0.000215987 -0.000022076 53 1 0.000093253 -0.000134197 0.000203123 54 6 -0.000007987 -0.000020926 0.000006790 55 1 -0.000013193 0.000012219 0.000009610 56 6 0.000027073 -0.000037662 0.000026183 57 1 -0.000018731 0.000023924 -0.000054026 58 1 -0.000017251 0.000046924 0.000044529 59 17 0.000031959 -0.000003228 -0.000013445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548741 RMS 0.000105837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17365 NET REACTION COORDINATE UP TO THIS POINT = 19.17024 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.837474 -1.352767 1.012398 2 6 0 1.737644 0.797895 0.420872 3 6 0 2.481345 0.807002 -0.696244 4 6 0 2.605389 -0.443899 -1.531566 5 6 0 3.977326 -1.153811 -1.405077 6 6 0 4.143690 -1.803968 -0.061143 7 1 0 1.234503 -0.138031 0.670105 8 1 0 1.817149 -1.154948 -1.263842 9 1 0 2.459706 -0.195874 -2.589753 10 1 0 4.025715 -1.918503 -2.192043 11 1 0 4.777259 -0.436206 -1.611546 12 1 0 3.502140 -2.672151 0.108017 13 6 0 4.748483 -2.060213 2.335873 14 1 0 4.148317 -2.971020 2.284235 15 1 0 5.738705 -2.304611 2.736269 16 1 0 4.283924 -1.398141 3.073800 17 6 0 5.684027 -0.113622 1.011515 18 1 0 5.200441 0.649202 1.630433 19 1 0 6.663140 -0.299382 1.466244 20 1 0 5.827510 0.319289 0.021870 21 6 0 3.194591 2.012812 -1.241989 22 1 0 2.713076 2.350022 -2.166235 23 1 0 3.202680 2.853260 -0.549715 24 1 0 4.237196 1.789745 -1.498273 25 6 0 1.455595 1.920911 1.370522 26 1 0 1.729996 1.601298 2.384380 27 1 0 2.070686 2.796592 1.149060 28 6 0 -0.036299 2.324583 1.399319 29 1 0 -0.636661 1.438761 1.623962 30 1 0 -0.178381 3.012638 2.241784 31 6 0 -1.330399 2.428874 -0.762712 32 1 0 -1.624423 3.037432 -1.618748 33 6 0 -0.519487 3.001331 0.140470 34 6 0 -0.052366 4.420415 -0.043650 35 1 0 1.041111 4.495269 -0.049398 36 1 0 -0.419156 4.847273 -0.979388 37 1 0 -0.403505 5.055489 0.778278 38 6 0 -1.935682 1.058083 -0.741727 39 1 0 -1.535052 0.451071 0.075022 40 7 0 6.609368 -3.351274 -0.675079 41 1 0 6.230716 -4.043690 -1.321392 42 1 0 7.281262 -2.765357 -1.170709 43 1 0 7.083851 -3.831926 0.089099 44 1 0 5.805249 -2.737579 -0.285129 45 1 0 -1.666216 0.541903 -1.671990 46 6 0 -3.471552 1.110927 -0.618809 47 1 0 -3.730874 1.628891 0.309353 48 1 0 -3.867652 1.722887 -1.440350 49 6 0 -4.133729 -0.243811 -0.649559 50 6 0 -4.073198 -0.970551 -1.963434 51 1 0 -3.048360 -1.268287 -2.209950 52 1 0 -4.695036 -1.864703 -1.990157 53 1 0 -4.410972 -0.311021 -2.769427 54 6 0 -4.737523 -0.713998 0.454437 55 1 0 -4.758238 -0.079862 1.338480 56 6 0 -5.419554 -2.024782 0.608642 57 1 0 -5.130691 -2.515023 1.538970 58 1 0 -5.236844 -2.707990 -0.217904 59 17 0 -7.221919 -1.832740 0.717896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2938087 0.0791279 0.0693770 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.2723189582 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000031 0.000063 0.000021 Rot= 1.000000 -0.000040 0.000013 0.000020 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888833 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95584111D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369474 -0.000070798 -0.000488737 2 6 -0.000106472 -0.000018648 0.000120635 3 6 0.000064660 -0.000004625 -0.000085338 4 6 -0.000022930 0.000029610 -0.000009261 5 6 0.000003356 -0.000001586 0.000011746 6 6 0.000319830 0.000046726 0.000449340 7 1 0.000021298 0.000009809 0.000007328 8 1 0.000010400 0.000013954 -0.000011167 9 1 -0.000003622 0.000000315 0.000002072 10 1 -0.000003737 0.000009477 0.000025569 11 1 -0.000000493 0.000008793 0.000010169 12 1 -0.000031308 0.000007370 -0.000010301 13 6 -0.000153640 -0.000129787 -0.000236006 14 1 0.000073624 0.000027529 0.000006531 15 1 0.000168046 -0.000070336 0.000079174 16 1 -0.000083588 0.000145144 0.000147543 17 6 0.000040386 -0.000040395 -0.000004851 18 1 -0.000031036 0.000037168 0.000037058 19 1 0.000076615 0.000013812 0.000039322 20 1 -0.000006927 0.000009541 -0.000036269 21 6 0.000470004 -0.000452966 0.000085788 22 1 -0.000068686 0.000088110 -0.000287048 23 1 -0.000101779 0.000334120 0.000252457 24 1 -0.000280658 0.000017411 -0.000057907 25 6 -0.000000974 0.000009366 0.000003288 26 1 -0.000003996 -0.000003428 -0.000000199 27 1 -0.000006714 -0.000001718 -0.000002119 28 6 0.000008458 0.000008906 0.000006784 29 1 0.000006115 0.000004911 -0.000013084 30 1 -0.000005464 -0.000007761 -0.000016337 31 6 0.000015147 -0.000001869 0.000017399 32 1 -0.000001330 0.000004934 -0.000006864 33 6 -0.000004256 0.000009778 0.000005592 34 6 0.000001784 0.000101271 -0.000008889 35 1 -0.000090987 0.000001159 -0.000025634 36 1 0.000041918 -0.000015885 0.000117999 37 1 0.000069933 -0.000102782 -0.000099627 38 6 -0.000008384 -0.000038214 0.000020418 39 1 -0.000013715 0.000024128 -0.000054851 40 7 0.000054116 0.000156370 -0.000094064 41 1 -0.000059254 -0.000034136 -0.000022727 42 1 0.000045771 0.000017928 -0.000067519 43 1 0.000000953 -0.000067342 0.000136390 44 1 -0.000043376 -0.000078365 0.000030806 45 1 -0.000023933 0.000025069 0.000028117 46 6 0.000011125 0.000017949 -0.000006060 47 1 0.000024553 -0.000031326 -0.000031747 48 1 0.000016798 -0.000026130 0.000048556 49 6 -0.000028951 0.000015496 0.000037997 50 6 -0.000020860 0.000167972 0.000167678 51 1 0.000169839 -0.000045459 0.000009713 52 1 -0.000111490 -0.000213318 0.000018863 53 1 -0.000048370 0.000100708 -0.000164207 54 6 0.000018812 0.000037492 -0.000005027 55 1 0.000004681 -0.000053737 -0.000067349 56 6 -0.000011298 0.000030007 0.000000565 57 1 0.000005855 -0.000015310 0.000015529 58 1 0.000006374 -0.000016594 -0.000028830 59 17 -0.000002748 0.000010178 0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488737 RMS 0.000108676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18256 NET REACTION COORDINATE UP TO THIS POINT = 19.35280 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.835979 -1.352174 1.013137 2 6 0 1.737186 0.796503 0.422311 3 6 0 2.481960 0.806956 -0.694284 4 6 0 2.606599 -0.442814 -1.531136 5 6 0 3.978303 -1.153191 -1.404241 6 6 0 4.143884 -1.803965 -0.060406 7 1 0 1.234468 -0.139918 0.670336 8 1 0 1.817956 -1.154072 -1.265232 9 1 0 2.461925 -0.193302 -2.589128 10 1 0 4.026880 -1.917441 -2.191582 11 1 0 4.778457 -0.435522 -1.609814 12 1 0 3.501321 -2.671523 0.108195 13 6 0 4.746011 -2.059854 2.336422 14 1 0 4.144737 -2.969701 2.284554 15 1 0 5.736419 -2.306849 2.736384 16 1 0 4.283241 -1.396915 3.075650 17 6 0 5.683535 -0.113531 1.013323 18 1 0 5.199600 0.649410 1.632053 19 1 0 6.662271 -0.299778 1.469127 20 1 0 5.828040 0.319690 0.023868 21 6 0 3.195841 2.013181 -1.238143 22 1 0 2.715730 2.350576 -2.164255 23 1 0 3.201269 2.854596 -0.545381 24 1 0 4.237782 1.790525 -1.494412 25 6 0 1.453482 1.918718 1.372386 26 1 0 1.725226 1.598090 2.386639 27 1 0 2.069349 2.794405 1.153153 28 6 0 -0.038400 2.322596 1.397677 29 1 0 -0.639430 1.436668 1.619895 30 1 0 -0.182719 3.009885 2.240367 31 6 0 -1.328709 2.429296 -0.766253 32 1 0 -1.621594 3.038724 -1.622058 33 6 0 -0.518636 3.000573 0.138375 34 6 0 -0.049928 4.419296 -0.043821 35 1 0 1.043398 4.492717 -0.050496 36 1 0 -0.416763 4.848636 -0.978010 37 1 0 -0.399279 5.052855 0.779497 38 6 0 -1.934395 1.058575 -0.747112 39 1 0 -1.528044 0.447684 0.063715 40 7 0 6.607757 -3.349869 -0.680612 41 1 0 6.225637 -4.050226 -1.316738 42 1 0 7.271111 -2.764348 -1.188881 43 1 0 7.092769 -3.821356 0.083290 44 1 0 5.803913 -2.737893 -0.287660 45 1 0 -1.671641 0.546869 -1.681572 46 6 0 -3.469224 1.110883 -0.613516 47 1 0 -3.722329 1.623511 0.319173 48 1 0 -3.870561 1.727552 -1.428842 49 6 0 -4.132266 -0.243229 -0.648190 50 6 0 -4.066624 -0.969520 -1.962226 51 1 0 -3.044216 -1.288656 -2.192361 52 1 0 -4.705883 -1.851379 -1.998921 53 1 0 -4.378060 -0.303408 -2.773560 54 6 0 -4.739374 -0.715161 0.453120 55 1 0 -4.761571 -0.083411 1.338604 56 6 0 -5.422576 -2.025870 0.602609 57 1 0 -5.130884 -2.521817 1.529064 58 1 0 -5.243862 -2.704674 -0.228434 59 17 0 -7.223988 -1.831693 0.719957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2939279 0.0791322 0.0693876 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.4240776449 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000071 -0.000029 -0.000136 Rot= 1.000000 -0.000183 0.000048 0.000033 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) = -1298.95889043 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.96063609D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143871 0.000008346 0.000185239 2 6 0.000053721 0.000015531 -0.000043993 3 6 -0.000025181 0.000005559 0.000027894 4 6 0.000004462 -0.000018322 0.000006164 5 6 -0.000004848 0.000010637 0.000001722 6 6 -0.000111441 0.000016658 -0.000176858 7 1 -0.000013993 -0.000001564 -0.000005323 8 1 0.000007690 0.000003906 0.000003494 9 1 0.000004178 -0.000001912 0.000012176 10 1 0.000003453 -0.000000764 -0.000005675 11 1 -0.000004885 -0.000013658 -0.000000107 12 1 0.000011098 -0.000000306 0.000010904 13 6 0.000134265 0.000072360 0.000218855 14 1 -0.000045152 -0.000024720 0.000012830 15 1 -0.000143438 0.000061880 -0.000056326 16 1 0.000066136 -0.000125472 -0.000160230 17 6 -0.000014140 0.000002794 0.000005765 18 1 0.000009943 -0.000013178 -0.000014950 19 1 -0.000053787 -0.000003061 -0.000030647 20 1 0.000005390 -0.000014101 0.000019148 21 6 -0.000353379 0.000334390 -0.000132683 22 1 0.000076507 -0.000082127 0.000284768 23 1 0.000051818 -0.000235182 -0.000202134 24 1 0.000205237 -0.000015060 0.000062989 25 6 -0.000005021 -0.000008784 0.000003732 26 1 0.000000954 0.000003270 -0.000010538 27 1 -0.000002260 0.000001492 0.000002386 28 6 0.000008222 0.000001885 0.000002664 29 1 -0.000007261 -0.000016276 0.000002342 30 1 0.000002139 -0.000005425 -0.000001510 31 6 -0.000012641 -0.000011776 -0.000020285 32 1 -0.000003100 0.000007033 0.000002708 33 6 0.000002330 -0.000018371 0.000008745 34 6 0.000008279 -0.000064210 0.000027695 35 1 0.000073184 0.000001191 -0.000017688 36 1 -0.000056484 0.000022622 -0.000086501 37 1 -0.000008616 0.000070795 0.000083417 38 6 -0.000002431 0.000029094 -0.000022726 39 1 0.000017892 -0.000025338 0.000038349 40 7 0.000160265 -0.000059114 -0.000061770 41 1 0.000108661 0.000116950 0.000118225 42 1 -0.000175231 -0.000185379 0.000142283 43 1 -0.000120900 0.000122746 -0.000206427 44 1 0.000021308 0.000024414 0.000001125 45 1 0.000014551 -0.000008882 -0.000039882 46 6 -0.000006593 -0.000018938 0.000004873 47 1 -0.000016737 0.000010648 0.000026321 48 1 -0.000015089 0.000019005 -0.000021491 49 6 0.000005283 -0.000021048 -0.000025494 50 6 -0.000019130 -0.000006916 0.000049574 51 1 0.000096053 -0.000005409 -0.000025657 52 1 -0.000028930 -0.000018843 0.000020113 53 1 -0.000021608 0.000047270 -0.000029347 54 6 -0.000007473 -0.000013144 -0.000004375 55 1 -0.000003541 0.000025866 0.000029401 56 6 0.000006001 0.000012964 -0.000002598 57 1 0.000015369 -0.000007757 0.000015660 58 1 0.000007752 -0.000018527 -0.000021902 59 17 -0.000042720 0.000014259 -0.000004444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353379 RMS 0.000077109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17322 NET REACTION COORDINATE UP TO THIS POINT = 19.52601 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836470 -1.353292 1.014792 2 6 0 1.738120 0.796145 0.421079 3 6 0 2.483092 0.807316 -0.695149 4 6 0 2.608511 -0.442357 -1.532000 5 6 0 3.979967 -1.152615 -1.403547 6 6 0 4.144431 -1.803859 -0.059762 7 1 0 1.235314 -0.140510 0.668241 8 1 0 1.819613 -1.153609 -1.266908 9 1 0 2.465059 -0.192792 -2.590129 10 1 0 4.029537 -1.916746 -2.190997 11 1 0 4.780388 -0.435006 -1.608217 12 1 0 3.502235 -2.671862 0.107967 13 6 0 4.746614 -2.061792 2.337875 14 1 0 4.146016 -2.972163 2.285683 15 1 0 5.736324 -2.306571 2.738383 16 1 0 4.281843 -1.400205 3.075563 17 6 0 5.682913 -0.114082 1.015838 18 1 0 5.198189 0.648277 1.634525 19 1 0 6.661397 -0.299830 1.471843 20 1 0 5.827665 0.319438 0.026681 21 6 0 3.196482 2.014259 -1.237939 22 1 0 2.716534 2.352308 -2.162299 23 1 0 3.202256 2.853826 -0.544395 24 1 0 4.239987 1.792419 -1.491843 25 6 0 1.452808 1.917566 1.371517 26 1 0 1.723572 1.596355 2.385798 27 1 0 2.068022 2.794089 1.153769 28 6 0 -0.039532 2.319350 1.394921 29 1 0 -0.639808 1.431854 1.613224 30 1 0 -0.186747 3.003849 2.239351 31 6 0 -1.331087 2.432675 -0.767843 32 1 0 -1.624889 3.044945 -1.621286 33 6 0 -0.518864 3.000600 0.137050 34 6 0 -0.045356 4.417869 -0.045083 35 1 0 1.048410 4.483869 -0.077113 36 1 0 -0.430615 4.855403 -0.968467 37 1 0 -0.371149 5.048885 0.790256 38 6 0 -1.936359 1.061750 -0.752703 39 1 0 -1.523159 0.445626 0.050975 40 7 0 6.607774 -3.347965 -0.681926 41 1 0 6.228461 -4.033821 -1.334263 42 1 0 7.282549 -2.761131 -1.171285 43 1 0 7.078208 -3.836019 0.079459 44 1 0 5.804329 -2.735588 -0.288743 45 1 0 -1.680164 0.556712 -1.692792 46 6 0 -3.470222 1.111722 -0.607427 47 1 0 -3.717425 1.618951 0.330011 48 1 0 -3.878396 1.732425 -1.416582 49 6 0 -4.131916 -0.242938 -0.645059 50 6 0 -4.061445 -0.968538 -1.959369 51 1 0 -3.040270 -1.301710 -2.178239 52 1 0 -4.712938 -1.841661 -2.003634 53 1 0 -4.354623 -0.296893 -2.773750 54 6 0 -4.741786 -0.716226 0.454186 55 1 0 -4.766490 -0.085599 1.340591 56 6 0 -5.425188 -2.027280 0.599914 57 1 0 -5.132491 -2.526799 1.524307 58 1 0 -5.247810 -2.703279 -0.233929 59 17 0 -7.226413 -1.832034 0.720181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2939590 0.0791087 0.0693674 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.3780735466 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000136 -0.000005 -0.000043 Rot= 1.000000 -0.000112 0.000023 0.000023 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) = -1298.95888599 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.90452329D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142486 -0.000062162 -0.000148361 2 6 -0.000087867 -0.000041421 0.000076070 3 6 0.000027494 -0.000016336 -0.000029319 4 6 0.000005118 0.000037694 -0.000015440 5 6 0.000045302 -0.000011877 0.000018402 6 6 0.000081658 -0.000018888 0.000193240 7 1 0.000016029 0.000007330 0.000011006 8 1 -0.000002706 0.000002755 -0.000003345 9 1 -0.000003012 -0.000005762 0.000003489 10 1 -0.000006798 0.000001086 0.000007881 11 1 -0.000005335 0.000010114 0.000002190 12 1 -0.000001699 -0.000003211 -0.000015501 13 6 -0.000272739 -0.000089476 -0.000528985 14 1 0.000068333 -0.000042735 -0.000048252 15 1 0.000343056 -0.000122122 0.000146980 16 1 -0.000158184 0.000304470 0.000319318 17 6 0.000006059 -0.000015957 0.000019137 18 1 -0.000014441 0.000021261 0.000017253 19 1 0.000082656 -0.000003209 0.000046093 20 1 -0.000001178 0.000027350 -0.000052221 21 6 0.000575164 -0.000427812 0.000316111 22 1 -0.000111054 0.000138741 -0.000491436 23 1 -0.000086700 0.000274758 0.000222963 24 1 -0.000325225 0.000031432 -0.000096404 25 6 0.000008465 -0.000003434 -0.000006013 26 1 0.000006499 -0.000002300 0.000012055 27 1 -0.000003646 -0.000006708 -0.000003592 28 6 -0.000017390 -0.000023533 -0.000006233 29 1 0.000012627 0.000024652 0.000000670 30 1 0.000003219 0.000013122 0.000004854 31 6 0.000013003 0.000019914 0.000007977 32 1 -0.000000156 -0.000005756 -0.000004877 33 6 -0.000002974 0.000022696 -0.000008120 34 6 0.000017446 0.000123774 -0.000028371 35 1 -0.000152734 0.000004131 0.000032599 36 1 0.000090024 -0.000034206 0.000147602 37 1 0.000017179 -0.000116436 -0.000144324 38 6 0.000001531 -0.000041194 0.000001852 39 1 -0.000042732 0.000041740 -0.000052086 40 7 -0.000341825 0.000092268 0.000057057 41 1 -0.000170262 -0.000251680 -0.000208426 42 1 0.000349611 0.000373148 -0.000256757 43 1 0.000221378 -0.000255039 0.000400757 44 1 -0.000040179 0.000017691 0.000012218 45 1 -0.000018603 0.000018823 0.000080863 46 6 -0.000009898 0.000050609 0.000020586 47 1 0.000021698 -0.000038413 -0.000090422 48 1 0.000045549 -0.000053484 0.000054031 49 6 -0.000016339 0.000036334 0.000047521 50 6 0.000051507 -0.000043941 -0.000239768 51 1 -0.000350268 0.000087562 0.000036024 52 1 0.000197018 0.000212126 -0.000027997 53 1 0.000082996 -0.000252866 0.000252250 54 6 0.000005544 0.000017197 -0.000002440 55 1 0.000007735 -0.000047112 -0.000062775 56 6 0.000003187 -0.000042069 -0.000010616 57 1 -0.000030469 0.000033185 -0.000052748 58 1 -0.000011375 0.000054722 0.000068185 59 17 0.000021185 -0.000021545 -0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575164 RMS 0.000139834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18311 NET REACTION COORDINATE UP TO THIS POINT = 19.70912 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836155 -1.352480 1.013624 2 6 0 1.738913 0.795057 0.419058 3 6 0 2.484922 0.806718 -0.696674 4 6 0 2.610982 -0.442516 -1.534113 5 6 0 3.982398 -1.153080 -1.405122 6 6 0 4.145915 -1.804218 -0.061199 7 1 0 1.236013 -0.141718 0.665468 8 1 0 1.821813 -1.153880 -1.270034 9 1 0 2.468305 -0.192439 -2.592243 10 1 0 4.032061 -1.917135 -2.192608 11 1 0 4.783034 -0.435602 -1.609376 12 1 0 3.503425 -2.672082 0.106127 13 6 0 4.744457 -2.060466 2.336414 14 1 0 4.144878 -2.971464 2.283046 15 1 0 5.734512 -2.305515 2.738510 16 1 0 4.278754 -1.398495 3.074800 17 6 0 5.683236 -0.113560 1.015464 18 1 0 5.198841 0.648600 1.634835 19 1 0 6.661865 -0.300016 1.471468 20 1 0 5.827985 0.320731 0.026488 21 6 0 3.199452 2.013488 -1.238551 22 1 0 2.721440 2.351030 -2.165669 23 1 0 3.203465 2.854226 -0.545510 24 1 0 4.242237 1.791341 -1.492373 25 6 0 1.453866 1.915871 1.370379 26 1 0 1.726024 1.594180 2.384188 27 1 0 2.068557 2.792676 1.152389 28 6 0 -0.038563 2.317367 1.396158 29 1 0 -0.638377 1.429564 1.614186 30 1 0 -0.184687 3.000786 2.241687 31 6 0 -1.332816 2.433639 -0.764881 32 1 0 -1.627528 3.046907 -1.617297 33 6 0 -0.519662 3.000342 0.139889 34 6 0 -0.047311 4.418214 -0.039588 35 1 0 1.046086 4.485564 -0.068285 36 1 0 -0.430365 4.856961 -0.962839 37 1 0 -0.376131 5.047130 0.795596 38 6 0 -1.937984 1.062675 -0.750600 39 1 0 -1.527860 0.447628 0.055157 40 7 0 6.609538 -3.351216 -0.676940 41 1 0 6.234046 -4.024128 -1.345604 42 1 0 7.296731 -2.761655 -1.147346 43 1 0 7.064781 -3.855388 0.084326 44 1 0 5.805359 -2.737933 -0.286269 45 1 0 -1.678250 0.556588 -1.688915 46 6 0 -3.472277 1.112496 -0.610902 47 1 0 -3.722690 1.622116 0.324088 48 1 0 -3.877655 1.730789 -1.422944 49 6 0 -4.133643 -0.242396 -0.646670 50 6 0 -4.067010 -0.967132 -1.961310 51 1 0 -3.042878 -1.276038 -2.196472 52 1 0 -4.697820 -1.854758 -1.996111 53 1 0 -4.388342 -0.303298 -2.770267 54 6 0 -4.741199 -0.715374 0.453926 55 1 0 -4.764228 -0.084139 1.339735 56 6 0 -5.424691 -2.026050 0.602176 57 1 0 -5.133587 -2.522790 1.528240 58 1 0 -5.245999 -2.704151 -0.229259 59 17 0 -7.226109 -1.831436 0.718940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2939684 0.0790809 0.0693477 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.2191962415 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000032 -0.000001 0.000080 Rot= 1.000000 -0.000118 0.000034 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) = -1298.95889002 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 0.91735903D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095979 0.000052099 0.000076598 2 6 0.000026387 0.000021327 -0.000044224 3 6 0.000001265 0.000010204 0.000014363 4 6 0.000000547 -0.000013847 -0.000003626 5 6 -0.000012321 0.000002120 -0.000013241 6 6 -0.000085357 0.000030313 -0.000156555 7 1 -0.000002895 0.000002673 -0.000004062 8 1 0.000011147 0.000006416 -0.000000325 9 1 0.000000865 -0.000000291 0.000015004 10 1 0.000001617 0.000005322 0.000004432 11 1 -0.000003205 -0.000003570 -0.000000007 12 1 0.000007182 0.000000570 0.000010059 13 6 0.000105598 0.000011989 0.000323194 14 1 -0.000010590 0.000024611 0.000027205 15 1 -0.000167523 0.000044029 -0.000056980 16 1 0.000087743 -0.000156168 -0.000199229 17 6 0.000004652 0.000028688 -0.000009831 18 1 0.000017551 -0.000026082 -0.000022972 19 1 -0.000062611 0.000003646 -0.000028192 20 1 0.000003945 -0.000022104 0.000038941 21 6 -0.000228382 0.000118472 -0.000247842 22 1 0.000070501 -0.000072527 0.000287348 23 1 0.000004486 -0.000043154 -0.000053205 24 1 0.000127025 -0.000022664 0.000046927 25 6 0.000000282 -0.000016325 -0.000003816 26 1 0.000001986 0.000002150 -0.000007303 27 1 0.000004384 0.000005553 0.000000197 28 6 0.000015742 -0.000005056 0.000006693 29 1 -0.000002602 -0.000004765 0.000004875 30 1 0.000008669 0.000000818 -0.000002618 31 6 -0.000009672 -0.000002174 -0.000000401 32 1 0.000002872 -0.000001066 -0.000002814 33 6 -0.000004642 -0.000017246 0.000009091 34 6 -0.000006446 -0.000059093 0.000012522 35 1 0.000083323 0.000015463 0.000013250 36 1 -0.000028378 0.000014776 -0.000094768 37 1 -0.000047361 0.000065811 0.000071555 38 6 -0.000010565 0.000026616 -0.000001556 39 1 0.000025346 -0.000029660 0.000050825 40 7 0.000173710 0.000008289 0.000012190 41 1 0.000036432 0.000079778 0.000051384 42 1 -0.000147228 -0.000167658 0.000103923 43 1 -0.000078663 0.000123138 -0.000151817 44 1 0.000026252 -0.000041977 -0.000014997 45 1 0.000017704 -0.000028431 -0.000037154 46 6 0.000018467 -0.000024467 0.000004782 47 1 -0.000015755 0.000036708 0.000055410 48 1 -0.000025681 0.000037504 -0.000055850 49 6 0.000009483 -0.000005748 -0.000014145 50 6 -0.000025086 0.000049810 0.000158982 51 1 0.000220833 -0.000062976 -0.000029167 52 1 -0.000142092 -0.000170255 0.000017232 53 1 -0.000079855 0.000174689 -0.000204574 54 6 -0.000017701 -0.000012669 0.000011833 55 1 0.000002889 0.000029449 0.000043099 56 6 -0.000024717 0.000077139 -0.000006574 57 1 0.000036296 -0.000039949 0.000090398 58 1 0.000028124 -0.000078223 -0.000089894 59 17 -0.000039961 0.000017977 -0.000004575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323194 RMS 0.000074400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16833 NET REACTION COORDINATE UP TO THIS POINT = 19.87745 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836416 -1.354033 1.013298 2 6 0 1.739379 0.795783 0.418329 3 6 0 2.485341 0.807466 -0.697319 4 6 0 2.611335 -0.441552 -1.535083 5 6 0 3.982737 -1.151939 -1.405950 6 6 0 4.145849 -1.804113 -0.062472 7 1 0 1.235883 -0.140768 0.664431 8 1 0 1.822158 -1.152995 -1.271295 9 1 0 2.468890 -0.191151 -2.593155 10 1 0 4.033049 -1.915489 -2.193880 11 1 0 4.783393 -0.434184 -1.609323 12 1 0 3.503599 -2.672369 0.103908 13 6 0 4.744560 -2.063236 2.336066 14 1 0 4.145491 -2.974501 2.282057 15 1 0 5.733606 -2.306445 2.739297 16 1 0 4.276683 -1.402466 3.072452 17 6 0 5.682809 -0.114750 1.016271 18 1 0 5.197461 0.647047 1.634959 19 1 0 6.660736 -0.300774 1.473227 20 1 0 5.828705 0.319469 0.027667 21 6 0 3.199437 2.014551 -1.238875 22 1 0 2.719889 2.352962 -2.163246 23 1 0 3.204257 2.854267 -0.544904 24 1 0 4.243078 1.792854 -1.492422 25 6 0 1.455929 1.916395 1.370336 26 1 0 1.729609 1.594405 2.383619 27 1 0 2.070848 2.792865 1.151563 28 6 0 -0.036088 2.319244 1.398972 29 1 0 -0.636156 1.432529 1.620682 30 1 0 -0.179193 3.004841 2.243220 31 6 0 -1.331646 2.430097 -0.761722 32 1 0 -1.625957 3.041044 -1.615927 33 6 0 -0.519019 2.999396 0.141903 34 6 0 -0.049902 4.418188 -0.039521 35 1 0 1.043614 4.491024 -0.050534 36 1 0 -0.420315 4.848997 -0.971907 37 1 0 -0.395638 5.051018 0.786228 38 6 0 -1.937805 1.059627 -0.743593 39 1 0 -1.535577 0.449983 0.070365 40 7 0 6.611606 -3.351073 -0.675218 41 1 0 6.235646 -4.032613 -1.334226 42 1 0 7.293173 -2.764438 -1.155530 43 1 0 7.073116 -3.844131 0.088610 44 1 0 5.806875 -2.737746 -0.286535 45 1 0 -1.670388 0.546329 -1.675976 46 6 0 -3.473405 1.112380 -0.617298 47 1 0 -3.730754 1.628261 0.312578 48 1 0 -3.871127 1.726260 -1.436646 49 6 0 -4.136205 -0.242103 -0.649832 50 6 0 -4.076774 -0.966910 -1.964776 51 1 0 -3.050028 -1.257953 -2.215297 52 1 0 -4.693086 -1.866037 -1.989215 53 1 0 -4.422400 -0.308661 -2.769978 54 6 0 -4.739509 -0.713943 0.453749 55 1 0 -4.758878 -0.081403 1.338901 56 6 0 -5.422665 -2.024399 0.606572 57 1 0 -5.133697 -2.515913 1.536433 58 1 0 -5.240975 -2.707144 -0.220874 59 17 0 -7.224914 -1.830733 0.717179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2939544 0.0790642 0.0693401 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.0832865057 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000101 0.000017 0.000098 Rot= 1.000000 -0.000014 0.000009 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) = -1298.95888745 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 0.91272804D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135358 -0.000131458 -0.000137051 2 6 -0.000048520 -0.000035999 0.000058683 3 6 0.000001721 -0.000025357 0.000001065 4 6 -0.000005780 0.000028358 -0.000003823 5 6 0.000051518 0.000002481 0.000022724 6 6 0.000114147 -0.000013837 0.000238610 7 1 0.000006691 0.000007535 0.000007327 8 1 0.000000263 0.000005198 0.000000966 9 1 -0.000001809 -0.000005822 0.000007054 10 1 -0.000003843 0.000001667 0.000008312 11 1 -0.000023075 -0.000009022 0.000006064 12 1 0.000002024 0.000008075 -0.000012469 13 6 -0.000244632 -0.000047365 -0.000614860 14 1 0.000059312 -0.000049035 -0.000038136 15 1 0.000315489 -0.000110634 0.000115994 16 1 -0.000170833 0.000306464 0.000362378 17 6 -0.000017617 -0.000083531 0.000003902 18 1 -0.000051211 0.000074170 0.000056229 19 1 0.000117666 -0.000017302 0.000062418 20 1 -0.000001763 0.000042500 -0.000096039 21 6 0.000524011 -0.000223225 0.000486772 22 1 -0.000111293 0.000151827 -0.000541071 23 1 -0.000036923 0.000066529 0.000060058 24 1 -0.000343120 0.000048756 -0.000060523 25 6 0.000008580 0.000018562 -0.000000339 26 1 0.000001614 -0.000004684 0.000017155 27 1 -0.000007258 -0.000001454 0.000005366 28 6 0.000006300 0.000006507 0.000005477 29 1 -0.000004290 -0.000006895 -0.000003845 30 1 -0.000007196 0.000009867 0.000009584 31 6 -0.000003695 -0.000015039 0.000008988 32 1 -0.000004988 0.000008591 -0.000017364 33 6 0.000010409 0.000020979 0.000007436 34 6 -0.000008917 0.000043405 -0.000024119 35 1 -0.000048324 -0.000019378 -0.000013923 36 1 0.000016409 -0.000000383 0.000062638 37 1 0.000032304 -0.000044891 -0.000041394 38 6 -0.000010428 -0.000039046 0.000038526 39 1 -0.000012830 0.000006460 -0.000038917 40 7 -0.000310117 0.000012044 0.000055967 41 1 -0.000086905 -0.000179529 -0.000123694 42 1 0.000282645 0.000322396 -0.000225199 43 1 0.000160659 -0.000230150 0.000277131 44 1 -0.000043955 0.000076924 0.000021295 45 1 -0.000018155 0.000012898 0.000010548 46 6 -0.000019066 0.000026034 -0.000038283 47 1 0.000021154 -0.000032749 -0.000038925 48 1 0.000020738 -0.000021898 0.000055091 49 6 -0.000018741 0.000005337 -0.000016394 50 6 0.000006452 -0.000104870 -0.000340234 51 1 -0.000411107 0.000093990 0.000070207 52 1 0.000233238 0.000309618 -0.000047016 53 1 0.000179790 -0.000301102 0.000377738 54 6 0.000016257 0.000005175 -0.000013256 55 1 -0.000008788 -0.000026739 -0.000038393 56 6 0.000042232 -0.000067571 0.000036906 57 1 -0.000036746 0.000035020 -0.000102476 58 1 -0.000034009 0.000092383 0.000084529 59 17 0.000059669 -0.000000786 -0.000015398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614860 RMS 0.000138444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18593 NET REACTION COORDINATE UP TO THIS POINT = 20.06338 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836149 -1.356105 1.013272 2 6 0 1.739228 0.796544 0.421690 3 6 0 2.486310 0.808935 -0.693292 4 6 0 2.611822 -0.439090 -1.532682 5 6 0 3.983082 -1.150307 -1.405359 6 6 0 4.146130 -1.804804 -0.063003 7 1 0 1.235123 -0.140018 0.666492 8 1 0 1.822495 -1.150636 -1.269534 9 1 0 2.468865 -0.187195 -2.590356 10 1 0 4.032760 -1.912469 -2.194659 11 1 0 4.783806 -0.432410 -1.607686 12 1 0 3.503320 -2.672855 0.101964 13 6 0 4.743136 -2.067209 2.334462 14 1 0 4.143141 -2.977663 2.278559 15 1 0 5.732600 -2.313796 2.736800 16 1 0 4.277064 -1.406874 3.074010 17 6 0 5.683736 -0.117551 1.018475 18 1 0 5.198842 0.643734 1.638615 19 1 0 6.661692 -0.305294 1.475406 20 1 0 5.829970 0.318486 0.030474 21 6 0 3.202259 2.015907 -1.232925 22 1 0 2.724685 2.355876 -2.159400 23 1 0 3.207648 2.855281 -0.538391 24 1 0 4.244587 1.792838 -1.487241 25 6 0 1.454467 1.916782 1.373836 26 1 0 1.725922 1.594335 2.387615 27 1 0 2.069987 2.793228 1.156642 28 6 0 -0.037636 2.319805 1.399342 29 1 0 -0.638144 1.433366 1.621022 30 1 0 -0.182293 3.006482 2.242513 31 6 0 -1.329803 2.427881 -0.763507 32 1 0 -1.622594 3.037661 -1.619122 33 6 0 -0.518302 2.998262 0.140449 34 6 0 -0.047943 4.416363 -0.042673 35 1 0 1.045521 4.487882 -0.053543 36 1 0 -0.417589 4.846549 -0.975487 37 1 0 -0.393134 5.050408 0.782164 38 6 0 -1.936861 1.057797 -0.744275 39 1 0 -1.533969 0.447734 0.068981 40 7 0 6.611833 -3.348197 -0.681266 41 1 0 6.232254 -4.044447 -1.323011 42 1 0 7.278223 -2.760809 -1.182890 43 1 0 7.092706 -3.824495 0.081955 44 1 0 5.806958 -2.737200 -0.288724 45 1 0 -1.671378 0.544305 -1.677088 46 6 0 -3.472138 1.111865 -0.615891 47 1 0 -3.727781 1.626239 0.315218 48 1 0 -3.870248 1.727659 -1.433525 49 6 0 -4.136128 -0.241866 -0.650358 50 6 0 -4.073870 -0.966512 -1.965391 51 1 0 -3.050303 -1.274066 -2.204977 52 1 0 -4.703934 -1.854833 -1.998008 53 1 0 -4.399426 -0.302592 -2.772713 54 6 0 -4.741881 -0.713818 0.451754 55 1 0 -4.762548 -0.082043 1.337407 56 6 0 -5.425789 -2.024089 0.601950 57 1 0 -5.134942 -2.519331 1.528990 58 1 0 -5.246924 -2.703650 -0.228376 59 17 0 -7.227287 -1.829142 0.717815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2940880 0.0790443 0.0693306 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.1252477615 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000096 -0.000026 -0.000155 Rot= 1.000000 -0.000264 0.000067 0.000058 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) = -1298.95889141 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.91917201D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050373 0.000030996 0.000093158 2 6 -0.000001625 0.000009714 0.000003830 3 6 0.000006518 0.000017900 -0.000016813 4 6 -0.000003587 -0.000006317 0.000001051 5 6 -0.000013930 -0.000010101 0.000014257 6 6 -0.000082931 0.000038267 -0.000102908 7 1 0.000006863 0.000011942 -0.000003068 8 1 0.000013550 0.000012409 -0.000001662 9 1 0.000003684 -0.000002811 0.000018029 10 1 -0.000001703 0.000003613 0.000002942 11 1 0.000014535 0.000005076 0.000000596 12 1 0.000001136 -0.000008500 0.000004033 13 6 0.000086813 0.000067982 0.000239712 14 1 -0.000036318 -0.000034357 0.000003819 15 1 -0.000110474 0.000040897 -0.000038914 16 1 0.000089289 -0.000115939 -0.000186993 17 6 0.000005374 0.000047938 0.000023777 18 1 0.000032211 -0.000047224 -0.000038994 19 1 -0.000063015 0.000013353 -0.000034790 20 1 0.000002158 -0.000022111 0.000041260 21 6 -0.000267866 0.000076374 -0.000283628 22 1 0.000062736 -0.000080337 0.000298153 23 1 -0.000014577 0.000000023 -0.000013027 24 1 0.000209061 -0.000035428 0.000023463 25 6 0.000001747 -0.000008486 -0.000000306 26 1 -0.000002765 0.000003718 -0.000018091 27 1 -0.000006128 -0.000006331 -0.000000062 28 6 0.000007258 0.000006935 0.000002818 29 1 0.000000389 -0.000001178 -0.000004015 30 1 0.000002643 -0.000012338 -0.000015113 31 6 0.000001656 -0.000001626 -0.000006887 32 1 0.000001896 -0.000001151 0.000010480 33 6 -0.000005871 -0.000011923 0.000002976 34 6 -0.000008800 -0.000022374 0.000007942 35 1 0.000042711 0.000006731 -0.000012967 36 1 -0.000023456 0.000009124 -0.000023593 37 1 0.000005564 0.000015717 0.000033950 38 6 0.000000770 0.000004117 -0.000013094 39 1 0.000003014 -0.000000583 -0.000003578 40 7 0.000104613 0.000048523 -0.000014704 41 1 -0.000002930 -0.000001328 -0.000008447 42 1 -0.000046673 -0.000067570 0.000027697 43 1 -0.000050139 0.000044361 -0.000029029 44 1 -0.000002044 -0.000023661 0.000012281 45 1 -0.000003460 0.000012232 0.000000415 46 6 -0.000005787 -0.000003564 0.000000418 47 1 0.000002651 -0.000013138 -0.000006101 48 1 0.000002403 -0.000005106 0.000013108 49 6 -0.000015337 -0.000008994 0.000015451 50 6 -0.000026990 0.000083539 0.000179037 51 1 0.000195278 -0.000042921 -0.000022339 52 1 -0.000103607 -0.000138950 0.000034304 53 1 -0.000059164 0.000123212 -0.000167040 54 6 0.000004188 0.000017286 0.000000955 55 1 0.000003220 -0.000026558 -0.000032468 56 6 -0.000009527 0.000047123 -0.000004942 57 1 0.000016369 -0.000018520 0.000038170 58 1 0.000017695 -0.000036723 -0.000045681 59 17 -0.000029661 0.000017043 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298153 RMS 0.000062917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16850 NET REACTION COORDINATE UP TO THIS POINT = 20.23188 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836353 -1.356811 1.015160 2 6 0 1.739394 0.795855 0.421077 3 6 0 2.486988 0.809292 -0.693529 4 6 0 2.613399 -0.438226 -1.533390 5 6 0 3.984281 -1.149441 -1.404083 6 6 0 4.145616 -1.804070 -0.061733 7 1 0 1.235714 -0.141130 0.665009 8 1 0 1.823628 -1.149765 -1.271673 9 1 0 2.472060 -0.185797 -2.591124 10 1 0 4.034996 -1.911528 -2.193374 11 1 0 4.785469 -0.431586 -1.605209 12 1 0 3.502512 -2.672060 0.102535 13 6 0 4.743313 -2.068539 2.336212 14 1 0 4.141881 -2.978268 2.280107 15 1 0 5.732099 -2.315369 2.738260 16 1 0 4.277734 -1.408075 3.074217 17 6 0 5.683645 -0.118167 1.020910 18 1 0 5.197910 0.643162 1.639733 19 1 0 6.660765 -0.305410 1.478994 20 1 0 5.831301 0.317238 0.033106 21 6 0 3.202224 2.017125 -1.231807 22 1 0 2.724239 2.357293 -2.156197 23 1 0 3.205229 2.855751 -0.535922 24 1 0 4.246679 1.795935 -1.483457 25 6 0 1.452985 1.915157 1.373672 26 1 0 1.722806 1.591856 2.387537 27 1 0 2.068386 2.792119 1.158362 28 6 0 -0.039354 2.316999 1.396757 29 1 0 -0.639700 1.429614 1.615073 30 1 0 -0.186574 3.001599 2.241073 31 6 0 -1.330147 2.429958 -0.766422 32 1 0 -1.623014 3.041899 -1.620368 33 6 0 -0.518295 2.997991 0.138665 34 6 0 -0.045459 4.415493 -0.042777 35 1 0 1.048193 4.483273 -0.067122 36 1 0 -0.424995 4.851322 -0.969070 37 1 0 -0.378058 5.046838 0.789325 38 6 0 -1.936938 1.059715 -0.750699 39 1 0 -1.527084 0.444593 0.055251 40 7 0 6.610387 -3.346715 -0.684819 41 1 0 6.228350 -4.048374 -1.319535 42 1 0 7.270600 -2.760112 -1.195301 43 1 0 7.098739 -3.816188 0.077855 44 1 0 5.806113 -2.736636 -0.289890 45 1 0 -1.678780 0.552556 -1.688945 46 6 0 -3.471108 1.112131 -0.609955 47 1 0 -3.720010 1.620631 0.326185 48 1 0 -3.875827 1.732641 -1.420794 49 6 0 -4.134957 -0.241434 -0.648027 50 6 0 -4.066550 -0.966597 -1.962691 51 1 0 -3.045869 -1.301446 -2.182153 52 1 0 -4.719247 -1.839067 -2.006473 53 1 0 -4.359321 -0.294648 -2.777292 54 6 0 -4.744126 -0.714896 0.451470 55 1 0 -4.766948 -0.085056 1.338306 56 6 0 -5.428655 -2.025378 0.597214 57 1 0 -5.135482 -2.525564 1.521154 58 1 0 -5.252699 -2.701252 -0.237088 59 17 0 -7.229530 -1.828590 0.719446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2941313 0.0790379 0.0693272 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1889.1733645986 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.57D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000107 -0.000041 -0.000076 Rot= 1.000000 -0.000110 0.000027 0.000018 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95888780 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.89824289D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187184 -0.000106325 -0.000263868 2 6 0.000022614 -0.000030144 -0.000025081 3 6 -0.000039439 -0.000040764 0.000076906 4 6 0.000000786 0.000030088 -0.000006244 5 6 0.000041642 0.000056352 -0.000016336 6 6 0.000198058 -0.000027219 0.000305478 7 1 -0.000010138 -0.000008592 0.000000019 8 1 0.000002768 -0.000002192 -0.000003647 9 1 -0.000000101 -0.000006146 0.000003312 10 1 0.000005179 -0.000022432 -0.000014410 11 1 -0.000037066 -0.000013792 -0.000000433 12 1 -0.000001084 0.000005718 0.000001928 13 6 -0.000187984 -0.000198165 -0.000558172 14 1 0.000113677 0.000029275 0.000010038 15 1 0.000225315 -0.000095373 0.000098710 16 1 -0.000201372 0.000303281 0.000409312 17 6 0.000009240 -0.000116585 -0.000026896 18 1 -0.000075848 0.000106844 0.000089404 19 1 0.000131987 -0.000024057 0.000070545 20 1 0.000000837 0.000051509 -0.000112305 21 6 0.000606615 -0.000063057 0.000717854 22 1 -0.000099732 0.000162662 -0.000631286 23 1 0.000017258 -0.000113386 -0.000102879 24 1 -0.000502287 0.000093323 -0.000041509 25 6 -0.000003127 -0.000006530 -0.000003416 26 1 0.000011155 -0.000004586 0.000018789 27 1 0.000001384 0.000006040 -0.000001577 28 6 -0.000007782 -0.000031653 -0.000004446 29 1 0.000002222 -0.000004185 0.000004345 30 1 0.000000216 0.000020082 0.000024026 31 6 -0.000011884 -0.000000368 -0.000007984 32 1 -0.000012129 0.000016473 -0.000028660 33 6 0.000008124 0.000014026 0.000004186 34 6 0.000019522 0.000027650 -0.000007247 35 1 -0.000037973 -0.000002726 0.000013508 36 1 0.000019767 0.000000623 0.000018388 37 1 -0.000009464 -0.000007993 -0.000018082 38 6 -0.000012976 0.000004968 -0.000008533 39 1 -0.000002379 -0.000009115 0.000017407 40 7 -0.000033587 -0.000120523 -0.000116872 41 1 0.000092126 0.000087685 0.000142616 42 1 -0.000012004 -0.000006192 0.000024038 43 1 -0.000028632 -0.000004352 -0.000057043 44 1 -0.000009718 0.000044093 0.000003304 45 1 0.000005476 -0.000018585 -0.000012418 46 6 -0.000005763 0.000008185 0.000016074 47 1 -0.000007231 0.000003581 -0.000012058 48 1 0.000003534 -0.000006083 0.000001687 49 6 0.000021712 0.000006090 -0.000032334 50 6 0.000071956 -0.000127889 -0.000373444 51 1 -0.000433216 0.000137890 0.000038935 52 1 0.000257111 0.000313658 -0.000039758 53 1 0.000121397 -0.000324331 0.000409408 54 6 -0.000016286 -0.000039713 -0.000009848 55 1 -0.000008097 0.000019676 0.000019182 56 6 0.000028709 -0.000072568 -0.000003655 57 1 -0.000031918 0.000046219 -0.000083031 58 1 -0.000019125 0.000076070 0.000089930 59 17 0.000005140 -0.000016439 -0.000005854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717854 RMS 0.000143920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18623 NET REACTION COORDINATE UP TO THIS POINT = 20.41811 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.835599 -1.358067 1.014407 2 6 0 1.740655 0.795562 0.419876 3 6 0 2.489441 0.809927 -0.693924 4 6 0 2.616374 -0.436737 -1.535089 5 6 0 3.987119 -1.148448 -1.405696 6 6 0 4.147281 -1.804884 -0.063924 7 1 0 1.236211 -0.141465 0.662206 8 1 0 1.826266 -1.148486 -1.274823 9 1 0 2.475890 -0.183129 -2.592693 10 1 0 4.038275 -1.909540 -2.195955 11 1 0 4.788542 -0.430502 -1.605349 12 1 0 3.504052 -2.673137 0.098547 13 6 0 4.740361 -2.071166 2.334498 14 1 0 4.140569 -2.981696 2.276196 15 1 0 5.728930 -2.317573 2.738502 16 1 0 4.272425 -1.411990 3.073377 17 6 0 5.683044 -0.119451 1.022957 18 1 0 5.197016 0.640819 1.643251 19 1 0 6.660106 -0.307729 1.481289 20 1 0 5.831066 0.317976 0.035917 21 6 0 3.206104 2.017888 -1.230285 22 1 0 2.729944 2.359190 -2.156384 23 1 0 3.209831 2.856008 -0.534197 24 1 0 4.249494 1.795679 -1.482362 25 6 0 1.454404 1.913900 1.373754 26 1 0 1.725267 1.589767 2.387133 27 1 0 2.069441 2.791203 1.158700 28 6 0 -0.037999 2.315575 1.398771 29 1 0 -0.637976 1.428072 1.617535 30 1 0 -0.184135 2.999886 2.243568 31 6 0 -1.330887 2.429323 -0.763243 32 1 0 -1.624090 3.041363 -1.617043 33 6 0 -0.518342 2.997037 0.141431 34 6 0 -0.046342 4.414889 -0.039267 35 1 0 1.047162 4.484092 -0.058027 36 1 0 -0.421754 4.849488 -0.967668 37 1 0 -0.384007 5.046437 0.790496 38 6 0 -1.938105 1.059285 -0.747095 39 1 0 -1.532466 0.446213 0.062472 40 7 0 6.612494 -3.348232 -0.682753 41 1 0 6.233925 -4.039233 -1.330542 42 1 0 7.282937 -2.760041 -1.177437 43 1 0 7.088089 -3.830491 0.079719 44 1 0 5.807598 -2.737503 -0.290017 45 1 0 -1.675571 0.549474 -1.682668 46 6 0 -3.472934 1.112576 -0.613634 47 1 0 -3.725832 1.624585 0.319495 48 1 0 -3.873811 1.730230 -1.428507 49 6 0 -4.136931 -0.241112 -0.649398 50 6 0 -4.073090 -0.965568 -1.964494 51 1 0 -3.049666 -1.276924 -2.200669 52 1 0 -4.706247 -1.851812 -1.998963 53 1 0 -4.393684 -0.300514 -2.773161 54 6 0 -4.744021 -0.713491 0.451794 55 1 0 -4.765236 -0.082342 1.337859 56 6 0 -5.428921 -2.023445 0.600445 57 1 0 -5.138778 -2.519808 1.527259 58 1 0 -5.250237 -2.702512 -0.230524 59 17 0 -7.230378 -1.826902 0.715873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2941879 0.0789999 0.0693021 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.9966808106 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000015 -0.000007 0.000092 Rot= 1.000000 -0.000265 0.000075 0.000086 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) = -1298.95889285 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.91426409D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017339 -0.000023717 -0.000011940 2 6 -0.000001868 -0.000006590 -0.000002106 3 6 -0.000007779 -0.000002124 0.000008773 4 6 -0.000008521 0.000006487 -0.000004940 5 6 0.000014853 0.000003423 0.000008500 6 6 0.000004625 0.000018950 0.000033005 7 1 0.000005512 0.000011273 -0.000001152 8 1 0.000017352 0.000015557 -0.000003466 9 1 0.000002828 -0.000005015 0.000025379 10 1 0.000001491 0.000002025 0.000005043 11 1 -0.000013375 -0.000009858 0.000004116 12 1 0.000007912 0.000007876 -0.000001337 13 6 -0.000029136 0.000011691 -0.000042783 14 1 0.000019992 -0.000009039 0.000002765 15 1 0.000004714 -0.000011781 0.000000781 16 1 0.000002160 0.000011964 -0.000003340 17 6 -0.000001990 -0.000014455 -0.000002868 18 1 -0.000005623 0.000004764 0.000003080 19 1 0.000003186 -0.000002971 0.000001524 20 1 -0.000000051 -0.000000182 -0.000003003 21 6 0.000027075 -0.000014047 0.000025852 22 1 0.000002554 0.000008114 -0.000013779 23 1 -0.000018354 -0.000001348 -0.000009205 24 1 -0.000011162 -0.000000725 -0.000005391 25 6 0.000003931 -0.000005273 -0.000005664 26 1 0.000001654 -0.000000135 -0.000003014 27 1 -0.000004777 -0.000005167 0.000001391 28 6 0.000012352 -0.000005122 0.000004060 29 1 -0.000001522 -0.000008604 0.000002295 30 1 0.000001813 0.000003744 0.000004832 31 6 -0.000011711 -0.000008033 -0.000005129 32 1 -0.000003944 0.000009710 -0.000013312 33 6 0.000001760 -0.000002142 0.000006416 34 6 -0.000007189 -0.000033219 0.000002017 35 1 0.000056593 0.000002472 -0.000000350 36 1 -0.000025755 0.000018559 -0.000053973 37 1 -0.000019436 0.000036324 0.000052687 38 6 -0.000014886 0.000012288 0.000001306 39 1 0.000011389 -0.000022097 0.000024106 40 7 -0.000069661 0.000049558 0.000022340 41 1 -0.000043826 -0.000081808 -0.000063132 42 1 0.000088537 0.000088133 -0.000075768 43 1 0.000049705 -0.000069369 0.000107145 44 1 -0.000018231 0.000014285 0.000009942 45 1 0.000007533 -0.000014292 -0.000029288 46 6 -0.000009100 -0.000007804 -0.000008109 47 1 -0.000004509 -0.000001769 0.000005146 48 1 -0.000000560 0.000003185 0.000001714 49 6 -0.000004800 -0.000008998 -0.000001310 50 6 -0.000011604 0.000042085 0.000071284 51 1 0.000075993 -0.000009998 -0.000006757 52 1 -0.000045842 -0.000052557 0.000013022 53 1 -0.000017287 0.000045358 -0.000043604 54 6 0.000004351 0.000006396 -0.000003268 55 1 -0.000001202 -0.000018518 -0.000026227 56 6 0.000009475 -0.000021860 0.000002887 57 1 -0.000014064 0.000016046 -0.000034499 58 1 -0.000008350 0.000030296 0.000031983 59 17 0.000014114 -0.000001941 -0.000004678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107145 RMS 0.000025721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17030 NET REACTION COORDINATE UP TO THIS POINT = 20.58840 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.835850 -1.358682 1.014239 2 6 0 1.740926 0.795341 0.420093 3 6 0 2.489857 0.810025 -0.693600 4 6 0 2.616899 -0.436363 -1.535118 5 6 0 3.987609 -1.148155 -1.405774 6 6 0 4.147501 -1.804998 -0.064236 7 1 0 1.236434 -0.141722 0.662076 8 1 0 1.826769 -1.148156 -1.275172 9 1 0 2.476545 -0.182434 -2.592624 10 1 0 4.038869 -1.908985 -2.196251 11 1 0 4.789047 -0.430172 -1.605059 12 1 0 3.504152 -2.673193 0.097880 13 6 0 4.740316 -2.072135 2.334014 14 1 0 4.140637 -2.982675 2.275355 15 1 0 5.728808 -2.318709 2.738123 16 1 0 4.272284 -1.413160 3.072968 17 6 0 5.683481 -0.120227 1.023234 18 1 0 5.197421 0.640015 1.643540 19 1 0 6.660408 -0.308759 1.481749 20 1 0 5.831801 0.317367 0.036325 21 6 0 3.206622 2.018098 -1.229509 22 1 0 2.730801 2.359482 -2.155805 23 1 0 3.209760 2.856208 -0.533296 24 1 0 4.250154 1.796043 -1.481215 25 6 0 1.454736 1.913354 1.374342 26 1 0 1.725757 1.588888 2.387568 27 1 0 2.069720 2.790734 1.159506 28 6 0 -0.037653 2.315021 1.399731 29 1 0 -0.637560 1.427458 1.618547 30 1 0 -0.183582 2.999256 2.244637 31 6 0 -1.330677 2.428818 -0.762278 32 1 0 -1.623843 3.040894 -1.616104 33 6 0 -0.518234 2.996578 0.142499 34 6 0 -0.046588 4.414611 -0.038063 35 1 0 1.047008 4.484196 -0.056460 36 1 0 -0.421946 4.849033 -0.966714 37 1 0 -0.384787 5.046134 0.791674 38 6 0 -1.938067 1.058839 -0.746209 39 1 0 -1.533420 0.445965 0.064092 40 7 0 6.613121 -3.348253 -0.682478 41 1 0 6.234410 -4.040937 -1.328646 42 1 0 7.282131 -2.759861 -1.179278 43 1 0 7.090564 -3.828777 0.080203 44 1 0 5.808010 -2.737740 -0.289663 45 1 0 -1.674713 0.548524 -1.681358 46 6 0 -3.473033 1.112756 -0.614285 47 1 0 -3.726631 1.625001 0.318542 48 1 0 -3.872843 1.730483 -1.429630 49 6 0 -4.137508 -0.240652 -0.650457 50 6 0 -4.074095 -0.964550 -1.965803 51 1 0 -3.050412 -1.274867 -2.202867 52 1 0 -4.706566 -1.851431 -2.000033 53 1 0 -4.395935 -0.299379 -2.774052 54 6 0 -4.744521 -0.713240 0.450659 55 1 0 -4.765365 -0.082412 1.336902 56 6 0 -5.429762 -2.023012 0.599049 57 1 0 -5.139355 -2.519918 1.525369 58 1 0 -5.251750 -2.701626 -0.232276 59 17 0 -7.231013 -1.826056 0.715485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2942318 0.0789850 0.0692938 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.9615952703 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000016 -0.000007 -0.000017 Rot= 1.000000 -0.000129 0.000038 0.000035 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) = -1298.95889305 A.U. after 8 cycles NFock= 8 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 0.91941263D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019202 -0.000010068 -0.000025648 2 6 0.000007131 -0.000000080 -0.000004363 3 6 -0.000003927 -0.000004198 0.000006218 4 6 -0.000000022 0.000001461 0.000002334 5 6 -0.000002252 0.000009435 -0.000002194 6 6 0.000008903 0.000011186 0.000018671 7 1 -0.000002275 -0.000001648 0.000001162 8 1 0.000001639 0.000000182 0.000000631 9 1 0.000000936 -0.000000599 0.000002592 10 1 0.000000303 -0.000005072 -0.000005226 11 1 0.000001784 0.000002067 -0.000000019 12 1 -0.000003047 -0.000006065 0.000002533 13 6 0.000009970 -0.000006929 -0.000006345 14 1 -0.000004142 -0.000021002 0.000000416 15 1 0.000003745 -0.000005170 0.000005736 16 1 -0.000007719 0.000016785 0.000014383 17 6 0.000005861 -0.000003910 0.000004184 18 1 -0.000003298 0.000004083 0.000005288 19 1 0.000002724 -0.000000109 0.000002316 20 1 0.000002116 0.000003356 -0.000010372 21 6 0.000010332 0.000040949 0.000024519 22 1 0.000012718 -0.000005296 0.000007403 23 1 0.000002430 -0.000038428 -0.000041302 24 1 -0.000021166 0.000010186 0.000008675 25 6 0.000001181 -0.000001541 -0.000001658 26 1 0.000000978 0.000001109 0.000001760 27 1 -0.000000042 0.000000851 -0.000000184 28 6 -0.000004017 -0.000003276 -0.000000950 29 1 0.000001576 0.000003935 -0.000002545 30 1 -0.000000464 -0.000001057 -0.000001477 31 6 0.000003997 0.000002679 0.000003449 32 1 0.000000472 -0.000000251 0.000003339 33 6 -0.000002889 -0.000002451 -0.000002244 34 6 0.000002233 0.000012421 -0.000004264 35 1 -0.000015699 -0.000000254 -0.000001655 36 1 0.000009078 -0.000003462 0.000019164 37 1 0.000006510 -0.000011760 -0.000012840 38 6 0.000002031 -0.000002971 0.000000401 39 1 -0.000003317 0.000004324 -0.000009433 40 7 0.000029844 -0.000001108 -0.000019530 41 1 0.000009481 0.000016274 0.000022902 42 1 -0.000011432 -0.000025545 0.000010682 43 1 -0.000024930 0.000022155 -0.000019909 44 1 0.000002424 -0.000009261 0.000000398 45 1 -0.000004775 0.000007824 0.000006344 46 6 0.000000340 0.000003179 0.000001840 47 1 0.000002489 -0.000003841 -0.000002515 48 1 0.000000433 -0.000001024 0.000005133 49 6 -0.000001678 -0.000000512 -0.000003626 50 6 0.000005178 -0.000003036 -0.000011816 51 1 -0.000015085 0.000005683 0.000002655 52 1 0.000007550 0.000007784 -0.000000739 53 1 0.000005587 -0.000010004 0.000012735 54 6 -0.000003404 -0.000000758 0.000000043 55 1 -0.000001656 0.000002287 0.000001403 56 6 -0.000004511 0.000025809 -0.000001417 57 1 0.000011490 -0.000010664 0.000024298 58 1 0.000008965 -0.000023755 -0.000028448 59 17 -0.000021479 0.000009101 -0.000002887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041302 RMS 0.000010840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03820 NET REACTION COORDINATE UP TO THIS POINT = 20.62660 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.835286 -1.361110 1.015350 2 6 0 1.742541 0.795408 0.418824 3 6 0 2.494057 0.812557 -0.693130 4 6 0 2.622797 -0.431887 -1.537324 5 6 0 3.992974 -1.144342 -1.406011 6 6 0 4.149239 -1.804448 -0.065594 7 1 0 1.237271 -0.142143 0.657430 8 1 0 1.831698 -1.144057 -1.281192 9 1 0 2.485374 -0.175335 -2.594653 10 1 0 4.046207 -1.903286 -2.198223 11 1 0 4.795152 -0.425995 -1.601379 12 1 0 3.504807 -2.672550 0.092933 13 6 0 4.736524 -2.078011 2.333103 14 1 0 4.136118 -2.987931 2.270663 15 1 0 5.724188 -2.326892 2.738492 16 1 0 4.267743 -1.420581 3.073425 17 6 0 5.683850 -0.123224 1.029470 18 1 0 5.196868 0.635735 1.650809 19 1 0 6.659687 -0.313656 1.489784 20 1 0 5.834725 0.316948 0.043954 21 6 0 3.212641 2.021666 -1.224428 22 1 0 2.739081 2.365966 -2.151107 23 1 0 3.215813 2.857703 -0.526196 24 1 0 4.256020 1.799398 -1.475203 25 6 0 1.453929 1.911362 1.374841 26 1 0 1.723324 1.585184 2.387998 27 1 0 2.068651 2.789626 1.162825 28 6 0 -0.038905 2.311686 1.398182 29 1 0 -0.638355 1.423374 1.615063 30 1 0 -0.186876 2.994898 2.243602 31 6 0 -1.330693 2.427395 -0.764360 32 1 0 -1.623162 3.040158 -1.617886 33 6 0 -0.518169 2.994088 0.140943 34 6 0 -0.045528 4.411859 -0.038461 35 1 0 1.047943 4.480873 -0.054488 36 1 0 -0.418581 4.846850 -0.967524 37 1 0 -0.385132 5.043106 0.790660 38 6 0 -1.939258 1.057915 -0.749150 39 1 0 -1.532704 0.443027 0.058534 40 7 0 6.615030 -3.346078 -0.684325 41 1 0 6.233818 -4.053102 -1.313600 42 1 0 7.271343 -2.759731 -1.200260 43 1 0 7.107682 -3.809211 0.079732 44 1 0 5.809538 -2.736884 -0.290789 45 1 0 -1.679291 0.549404 -1.686085 46 6 0 -3.473732 1.112671 -0.612516 47 1 0 -3.724211 1.622585 0.322379 48 1 0 -3.875376 1.732909 -1.425051 49 6 0 -4.139544 -0.240060 -0.650691 50 6 0 -4.075439 -0.962964 -1.966740 51 1 0 -3.054344 -1.286333 -2.196612 52 1 0 -4.719063 -1.841421 -2.006962 53 1 0 -4.382551 -0.292777 -2.776297 54 6 0 -4.747884 -0.713345 0.449414 55 1 0 -4.768713 -0.083692 1.336591 56 6 0 -5.434115 -2.022924 0.595528 57 1 0 -5.141340 -2.523290 1.519416 58 1 0 -5.259343 -2.699066 -0.238701 59 17 0 -7.234761 -1.824162 0.718222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2943647 0.0789153 0.0692508 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.7556896434 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000121 -0.000043 -0.000114 Rot= 1.000000 -0.000283 0.000089 0.000063 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) = -1298.95889252 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.94382372D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113216 0.000041092 0.000183332 2 6 0.000002470 0.000009945 -0.000023765 3 6 -0.000016566 0.000023899 0.000027635 4 6 -0.000003385 0.000017228 -0.000017748 5 6 0.000024516 0.000009052 -0.000011250 6 6 -0.000114909 -0.000008110 -0.000146721 7 1 0.000011516 0.000016824 -0.000003915 8 1 0.000027079 0.000021784 -0.000004678 9 1 -0.000000852 -0.000010725 0.000047609 10 1 -0.000000960 0.000002924 0.000008132 11 1 -0.000032776 -0.000024504 0.000003992 12 1 0.000022359 0.000010790 0.000002061 13 6 0.000031936 0.000021676 0.000159387 14 1 0.000022749 0.000037572 0.000017244 15 1 -0.000131159 0.000039846 -0.000059949 16 1 0.000072055 -0.000099281 -0.000144432 17 6 0.000005910 0.000022231 -0.000000951 18 1 0.000026238 -0.000039608 -0.000040617 19 1 -0.000062233 0.000007917 -0.000037898 20 1 -0.000009080 -0.000029597 0.000070440 21 6 -0.000176582 -0.000057647 -0.000240882 22 1 0.000018950 -0.000041278 0.000174594 23 1 -0.000047144 0.000109261 0.000091338 24 1 0.000190427 -0.000054788 -0.000006372 25 6 -0.000003345 -0.000022898 -0.000004854 26 1 -0.000007155 0.000003942 -0.000026326 27 1 -0.000007831 -0.000009663 -0.000004088 28 6 0.000026994 -0.000004236 0.000017899 29 1 -0.000002801 -0.000009778 0.000004431 30 1 0.000006192 -0.000007955 -0.000011113 31 6 -0.000024846 -0.000014211 -0.000013819 32 1 -0.000006192 0.000011849 -0.000015251 33 6 0.000007655 -0.000007599 0.000022519 34 6 -0.000008178 -0.000067297 0.000032825 35 1 0.000102253 0.000010809 -0.000008682 36 1 -0.000057680 0.000027747 -0.000105333 37 1 -0.000024216 0.000070562 0.000085894 38 6 -0.000022716 0.000029970 -0.000007872 39 1 0.000028106 -0.000032398 0.000046871 40 7 0.000103873 -0.000201410 -0.000050802 41 1 0.000116153 0.000111516 0.000130761 42 1 -0.000050619 -0.000065607 0.000043357 43 1 -0.000115768 0.000090069 -0.000178489 44 1 -0.000029729 0.000054476 0.000045921 45 1 0.000019040 -0.000030243 -0.000056504 46 6 -0.000016940 -0.000022644 -0.000011715 47 1 -0.000014065 0.000007817 0.000019240 48 1 -0.000007243 0.000001796 -0.000000756 49 6 -0.000007120 0.000003128 0.000016423 50 6 -0.000041760 0.000066688 0.000090248 51 1 0.000115709 -0.000021950 -0.000009766 52 1 -0.000037688 -0.000061802 0.000026144 53 1 -0.000029185 0.000049122 -0.000072478 54 6 0.000004522 0.000003748 -0.000004596 55 1 0.000004544 -0.000041554 -0.000040447 56 6 0.000020483 -0.000022241 -0.000000717 57 1 -0.000018953 0.000025787 -0.000050382 58 1 -0.000000760 0.000046550 0.000050726 59 17 0.000005491 0.000001405 -0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240882 RMS 0.000061292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.19074 NET REACTION COORDINATE UP TO THIS POINT = 20.81734 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.835835 -1.363957 1.015794 2 6 0 1.744186 0.794245 0.417482 3 6 0 2.498052 0.813666 -0.692836 4 6 0 2.628363 -0.428997 -1.539404 5 6 0 3.998130 -1.141996 -1.406839 6 6 0 4.151805 -1.804837 -0.067469 7 1 0 1.238338 -0.143756 0.652979 8 1 0 1.836649 -1.141572 -1.286354 9 1 0 2.493072 -0.170225 -2.596446 10 1 0 4.052669 -1.899423 -2.200357 11 1 0 4.800805 -0.423524 -1.599362 12 1 0 3.507077 -2.673241 0.087975 13 6 0 4.734370 -2.083387 2.331987 14 1 0 4.134720 -2.993478 2.266525 15 1 0 5.720996 -2.331739 2.739410 16 1 0 4.262919 -1.427851 3.071623 17 6 0 5.684324 -0.126186 1.033987 18 1 0 5.196315 0.631472 1.655847 19 1 0 6.659266 -0.317426 1.495499 20 1 0 5.836920 0.315858 0.049769 21 6 0 3.217751 2.023884 -1.219955 22 1 0 2.746205 2.369751 -2.146604 23 1 0 3.218216 2.858758 -0.519693 24 1 0 4.262478 1.802559 -1.467754 25 6 0 1.454032 1.908015 1.375586 26 1 0 1.722615 1.579769 2.388292 27 1 0 2.068549 2.787028 1.166083 28 6 0 -0.038958 2.307561 1.398589 29 1 0 -0.638066 1.418597 1.613800 30 1 0 -0.187750 2.989409 2.245005 31 6 0 -1.332148 2.426882 -0.763017 32 1 0 -1.624591 3.040898 -1.615722 33 6 0 -0.518116 2.991703 0.142198 34 6 0 -0.043458 4.408938 -0.036853 35 1 0 1.050220 4.475716 -0.058655 36 1 0 -0.420522 4.846155 -0.963481 37 1 0 -0.377406 5.039708 0.795158 38 6 0 -1.941986 1.057931 -0.749038 39 1 0 -1.536179 0.442001 0.058344 40 7 0 6.620220 -3.344343 -0.683237 41 1 0 6.243119 -4.042012 -1.324548 42 1 0 7.284252 -2.755322 -1.185043 43 1 0 7.102466 -3.818508 0.079942 44 1 0 5.813218 -2.736224 -0.290681 45 1 0 -1.682085 0.549928 -1.686379 46 6 0 -3.476488 1.113902 -0.612791 47 1 0 -3.726792 1.623279 0.322482 48 1 0 -3.877424 1.735131 -1.424920 49 6 0 -4.143408 -0.238238 -0.652140 50 6 0 -4.082272 -0.958692 -1.969580 51 1 0 -3.060193 -1.275070 -2.205653 52 1 0 -4.720359 -1.841419 -2.007477 53 1 0 -4.398326 -0.289186 -2.776588 54 6 0 -4.750183 -0.712930 0.448206 55 1 0 -4.768828 -0.084783 1.336407 56 6 0 -5.437637 -2.021935 0.593467 57 1 0 -5.144920 -2.523445 1.516602 58 1 0 -5.264095 -2.697375 -0.241390 59 17 0 -7.237960 -1.821595 0.717382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2945687 0.0788245 0.0691936 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.4853631246 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.56D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000106 -0.000019 -0.000029 Rot= 1.000000 -0.000436 0.000131 0.000109 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) = -1298.95889336 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.95436479D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072175 0.000013293 0.000125560 2 6 0.000004105 0.000007943 -0.000010475 3 6 -0.000017185 -0.000008113 0.000042490 4 6 -0.000009790 0.000009663 0.000001361 5 6 0.000018721 0.000005058 0.000005868 6 6 -0.000104597 -0.000027531 -0.000110559 7 1 -0.000002722 0.000007607 0.000000791 8 1 0.000021331 0.000018153 -0.000003469 9 1 0.000004320 -0.000008884 0.000035124 10 1 -0.000000777 -0.000009187 -0.000010353 11 1 -0.000005815 0.000002896 -0.000000326 12 1 0.000012655 -0.000007747 0.000000609 13 6 -0.000021214 -0.000012416 -0.000112055 14 1 0.000022129 -0.000039255 -0.000005167 15 1 0.000018069 -0.000027335 0.000015615 16 1 -0.000027778 0.000085730 0.000076802 17 6 -0.000009216 -0.000015628 0.000002482 18 1 -0.000015215 0.000025117 0.000019252 19 1 0.000022944 -0.000015725 0.000017224 20 1 0.000002300 0.000022043 -0.000039047 21 6 0.000097797 0.000045097 0.000154603 22 1 0.000000608 0.000025506 -0.000079864 23 1 -0.000005090 -0.000089218 -0.000084813 24 1 -0.000092228 0.000019162 -0.000004002 25 6 0.000007631 -0.000013142 -0.000008684 26 1 -0.000000591 0.000002826 -0.000022613 27 1 -0.000011643 -0.000011923 0.000003652 28 6 0.000004582 0.000010727 0.000000758 29 1 -0.000000192 0.000003725 -0.000001145 30 1 0.000008506 -0.000015010 -0.000022914 31 6 0.000002137 0.000005091 0.000000696 32 1 0.000005585 -0.000010004 0.000014925 33 6 -0.000006910 -0.000005893 0.000002274 34 6 -0.000008444 0.000002860 0.000001960 35 1 -0.000001684 0.000002917 0.000001504 36 1 0.000001463 -0.000003733 0.000011305 37 1 0.000000588 -0.000009599 -0.000007651 38 6 0.000004458 0.000004681 -0.000001422 39 1 0.000002816 -0.000003196 0.000001189 40 7 -0.000236624 0.000012167 0.000063434 41 1 -0.000089281 -0.000140771 -0.000116210 42 1 0.000222206 0.000213830 -0.000155461 43 1 0.000117911 -0.000109416 0.000199792 44 1 -0.000003933 0.000017260 0.000002822 45 1 0.000001501 -0.000000214 -0.000002597 46 6 -0.000007433 -0.000002639 -0.000004287 47 1 -0.000001911 -0.000000645 0.000001201 48 1 -0.000000364 0.000001670 0.000004492 49 6 0.000000691 -0.000006569 -0.000015315 50 6 -0.000000960 0.000019507 -0.000025979 51 1 -0.000019426 0.000014124 0.000004687 52 1 0.000008113 0.000015032 0.000007532 53 1 0.000014812 -0.000033130 0.000043307 54 6 -0.000005058 -0.000010539 -0.000008082 55 1 -0.000001487 -0.000001151 -0.000000800 56 6 0.000008672 0.000034954 0.000002021 57 1 0.000011542 -0.000006301 0.000018715 58 1 0.000013841 -0.000015877 -0.000025349 59 17 -0.000026643 0.000012151 -0.000005411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236624 RMS 0.000050530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17670 NET REACTION COORDINATE UP TO THIS POINT = 20.99404 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.833209 -1.365998 1.015430 2 6 0 1.745002 0.793716 0.414675 3 6 0 2.501081 0.815373 -0.694135 4 6 0 2.632935 -0.425389 -1.543186 5 6 0 4.002565 -1.138512 -1.409323 6 6 0 4.152596 -1.804583 -0.071177 7 1 0 1.238163 -0.144550 0.647071 8 1 0 1.840807 -1.138552 -1.293231 9 1 0 2.499735 -0.164356 -2.599906 10 1 0 4.059180 -1.893929 -2.204708 11 1 0 4.805650 -0.419337 -1.598026 12 1 0 3.507921 -2.673814 0.080302 13 6 0 4.727597 -2.088764 2.329531 14 1 0 4.129407 -2.999656 2.259392 15 1 0 5.713138 -2.337501 2.740252 16 1 0 4.252790 -1.435245 3.069420 17 6 0 5.680786 -0.127545 1.039330 18 1 0 5.190938 0.627751 1.662859 19 1 0 6.654979 -0.319625 1.502322 20 1 0 5.835095 0.317942 0.056708 21 6 0 3.222440 2.026395 -1.217218 22 1 0 2.752753 2.374920 -2.144106 23 1 0 3.222955 2.859440 -0.515242 24 1 0 4.266837 1.804770 -1.464567 25 6 0 1.454312 1.905179 1.375187 26 1 0 1.723232 1.574733 2.387060 27 1 0 2.068401 2.784903 1.167623 28 6 0 -0.038772 2.304108 1.399461 29 1 0 -0.637460 1.414603 1.613499 30 1 0 -0.187357 2.984500 2.247011 31 6 0 -1.332655 2.426404 -0.761483 32 1 0 -1.625226 3.041492 -1.613303 33 6 0 -0.518610 2.990050 0.144384 34 6 0 -0.044566 4.407685 -0.032454 35 1 0 1.049024 4.474912 -0.055155 36 1 0 -0.422713 4.846613 -0.957741 37 1 0 -0.378000 5.036571 0.801102 38 6 0 -1.942693 1.057604 -0.748987 39 1 0 -1.539487 0.441909 0.059800 40 7 0 6.621911 -3.345678 -0.680137 41 1 0 6.247586 -4.033037 -1.335090 42 1 0 7.295764 -2.753818 -1.166949 43 1 0 7.092779 -3.832809 0.082933 44 1 0 5.814347 -2.737273 -0.289516 45 1 0 -1.680264 0.549152 -1.685318 46 6 0 -3.477572 1.114329 -0.616957 47 1 0 -3.729955 1.626892 0.316050 48 1 0 -3.876335 1.733016 -1.432136 49 6 0 -4.144519 -0.238015 -0.652899 50 6 0 -4.086394 -0.960284 -1.969423 51 1 0 -3.062063 -1.261917 -2.215617 52 1 0 -4.712029 -1.852356 -1.999294 53 1 0 -4.420568 -0.296532 -2.774245 54 6 0 -4.749486 -0.710476 0.449505 55 1 0 -4.767104 -0.079964 1.336216 56 6 0 -5.436666 -2.019219 0.598959 57 1 0 -5.147210 -2.515508 1.526191 58 1 0 -5.259345 -2.699248 -0.231705 59 17 0 -7.237880 -1.819411 0.714489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2946452 0.0788146 0.0691924 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.4293328207 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000046 -0.000058 0.000126 Rot= 1.000000 -0.000297 0.000097 0.000080 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95889242 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 0.97958994D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041971 0.000020122 -0.000026930 2 6 0.000042875 -0.000012057 -0.000055371 3 6 -0.000035735 0.000013298 0.000044044 4 6 0.000004119 0.000010256 -0.000013149 5 6 0.000018826 0.000015942 -0.000016738 6 6 0.000041426 -0.000018676 0.000077037 7 1 0.000014623 0.000015048 -0.000009369 8 1 0.000006445 0.000007593 -0.000000271 9 1 0.000001443 -0.000000134 0.000016690 10 1 -0.000000065 0.000025107 0.000036262 11 1 -0.000050152 -0.000056466 0.000018251 12 1 0.000022027 0.000034461 -0.000013713 13 6 0.000081397 -0.000006601 0.000099560 14 1 0.000020098 0.000080940 0.000027217 15 1 -0.000149620 0.000060001 -0.000081476 16 1 0.000058882 -0.000104224 -0.000113874 17 6 -0.000005656 0.000003094 -0.000009279 18 1 0.000018894 -0.000036116 -0.000042182 19 1 -0.000027260 -0.000003674 -0.000018096 20 1 -0.000019866 -0.000048501 0.000089938 21 6 -0.000127293 -0.000017532 -0.000094514 22 1 -0.000000803 -0.000016552 0.000076140 23 1 -0.000026363 0.000057579 0.000046137 24 1 0.000141377 -0.000035402 -0.000006962 25 6 -0.000007649 0.000001690 -0.000008055 26 1 -0.000000929 0.000002068 0.000009365 27 1 0.000004785 0.000006698 -0.000004768 28 6 0.000011036 -0.000008448 0.000002933 29 1 -0.000002248 -0.000007649 0.000002616 30 1 -0.000002369 0.000006405 0.000005453 31 6 -0.000016076 -0.000010046 -0.000002875 32 1 -0.000004975 0.000012133 -0.000013642 33 6 0.000004999 -0.000008093 0.000011132 34 6 0.000008709 -0.000005388 0.000008845 35 1 0.000026422 0.000006446 0.000001123 36 1 -0.000009839 0.000010342 -0.000036412 37 1 -0.000005082 0.000025185 0.000022628 38 6 -0.000021376 0.000013653 0.000006996 39 1 0.000013183 -0.000016973 0.000021878 40 7 0.000287142 -0.000172981 -0.000179817 41 1 0.000152308 0.000222455 0.000232183 42 1 -0.000207083 -0.000234852 0.000152933 43 1 -0.000176872 0.000167351 -0.000258966 44 1 -0.000034454 0.000019035 0.000036162 45 1 0.000004901 -0.000017364 -0.000034406 46 6 -0.000035478 -0.000013269 -0.000017298 47 1 -0.000002442 -0.000016798 -0.000014673 48 1 0.000005021 -0.000021535 0.000029196 49 6 -0.000004947 -0.000002664 0.000005849 50 6 0.000011043 0.000005119 -0.000081725 51 1 -0.000155965 0.000041804 0.000039286 52 1 0.000076039 0.000116432 -0.000014318 53 1 0.000062891 -0.000126467 0.000135757 54 6 0.000019973 0.000008178 -0.000006465 55 1 -0.000000874 -0.000059804 -0.000072695 56 6 0.000040183 -0.000070847 0.000014058 57 1 -0.000046183 0.000055735 -0.000123817 58 1 -0.000025853 0.000098178 0.000106073 59 17 0.000044411 -0.000013235 -0.000003886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287142 RMS 0.000070379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18660 NET REACTION COORDINATE UP TO THIS POINT = 21.18064 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.832623 -1.368804 1.016628 2 6 0 1.746515 0.793822 0.414541 3 6 0 2.504310 0.817567 -0.693011 4 6 0 2.637090 -0.421609 -1.544266 5 6 0 4.005682 -1.136390 -1.408889 6 6 0 4.153015 -1.804907 -0.071621 7 1 0 1.239313 -0.144891 0.644275 8 1 0 1.843713 -1.134544 -1.297533 9 1 0 2.506477 -0.158293 -2.600758 10 1 0 4.062864 -1.890572 -2.205315 11 1 0 4.809798 -0.417815 -1.595038 12 1 0 3.507290 -2.673734 0.077388 13 6 0 4.724752 -2.093375 2.329349 14 1 0 4.125653 -3.003377 2.257479 15 1 0 5.709392 -2.343264 2.740637 16 1 0 4.249789 -1.440572 3.069273 17 6 0 5.681577 -0.131460 1.043640 18 1 0 5.191483 0.623667 1.666915 19 1 0 6.654614 -0.325283 1.508195 20 1 0 5.838256 0.314866 0.061953 21 6 0 3.226586 2.029559 -1.212536 22 1 0 2.758558 2.379586 -2.139553 23 1 0 3.225060 2.861517 -0.508816 24 1 0 4.272024 1.808610 -1.457711 25 6 0 1.453947 1.903517 1.376558 26 1 0 1.721513 1.571552 2.388306 27 1 0 2.067891 2.783925 1.171371 28 6 0 -0.039403 2.301511 1.399288 29 1 0 -0.637823 1.411392 1.611631 30 1 0 -0.189524 2.980929 2.247375 31 6 0 -1.332214 2.425769 -0.762185 32 1 0 -1.624371 3.041650 -1.613600 33 6 0 -0.518221 2.988480 0.144359 34 6 0 -0.043563 4.406111 -0.031405 35 1 0 1.050073 4.473141 -0.052416 36 1 0 -0.420179 4.845264 -0.957269 37 1 0 -0.378118 5.034996 0.801742 38 6 0 -1.942810 1.057147 -0.750899 39 1 0 -1.537322 0.439399 0.055275 40 7 0 6.622577 -3.344226 -0.683181 41 1 0 6.246291 -4.044489 -1.322401 42 1 0 7.284842 -2.754649 -1.187269 43 1 0 7.106935 -3.815404 0.080818 44 1 0 5.814603 -2.736873 -0.291310 45 1 0 -1.683456 0.550736 -1.689262 46 6 0 -3.477248 1.114148 -0.614150 47 1 0 -3.726842 1.623640 0.321276 48 1 0 -3.878045 1.735780 -1.426075 49 6 0 -4.145200 -0.237485 -0.653259 50 6 0 -4.084803 -0.958175 -1.970577 51 1 0 -3.062770 -1.273342 -2.207778 52 1 0 -4.721814 -1.841569 -2.007610 53 1 0 -4.402549 -0.289277 -2.777190 54 6 0 -4.752383 -0.711378 0.447221 55 1 0 -4.770417 -0.083016 1.335301 56 6 0 -5.441298 -2.019544 0.592684 57 1 0 -5.149863 -2.520933 1.516317 58 1 0 -5.267849 -2.695573 -0.241766 59 17 0 -7.241568 -1.817058 0.715026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947393 0.0787655 0.0691610 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.3166212429 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000107 -0.000038 -0.000114 Rot= 1.000000 -0.000401 0.000129 0.000093 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) = -1298.95889421 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.98584986D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055099 -0.000001060 -0.000103493 2 6 0.000011142 0.000002476 -0.000023326 3 6 -0.000010788 -0.000009523 0.000025595 4 6 -0.000013132 -0.000001368 0.000000604 5 6 0.000005186 0.000005678 0.000010353 6 6 0.000043157 0.000023244 0.000056998 7 1 0.000004582 0.000012374 -0.000002069 8 1 0.000020561 0.000016075 -0.000004414 9 1 0.000002963 -0.000008703 0.000027847 10 1 0.000005037 -0.000005648 -0.000004328 11 1 -0.000012764 -0.000007380 0.000006203 12 1 0.000011810 0.000019835 0.000000534 13 6 -0.000000578 -0.000029505 -0.000030886 14 1 0.000006609 -0.000005733 -0.000001045 15 1 0.000020111 -0.000022836 0.000011933 16 1 -0.000026636 0.000037502 0.000045894 17 6 0.000006184 -0.000049237 -0.000016119 18 1 -0.000021041 0.000027461 0.000023676 19 1 0.000001793 -0.000003134 -0.000000722 20 1 0.000003651 0.000006783 -0.000009861 21 6 0.000063388 0.000059086 0.000088088 22 1 0.000020828 0.000001093 -0.000010087 23 1 0.000004763 -0.000086669 -0.000086458 24 1 -0.000095256 0.000020742 0.000014154 25 6 0.000004523 -0.000002318 -0.000006711 26 1 0.000001472 0.000002385 -0.000000357 27 1 -0.000005837 -0.000006927 -0.000000025 28 6 -0.000000523 -0.000005996 0.000000377 29 1 0.000004268 0.000006757 0.000000077 30 1 -0.000000163 0.000001118 0.000000389 31 6 0.000002112 -0.000002944 0.000003915 32 1 -0.000000743 0.000001516 -0.000001356 33 6 -0.000000917 -0.000000978 -0.000003685 34 6 -0.000011618 -0.000010174 -0.000005421 35 1 0.000020029 -0.000001116 -0.000002902 36 1 -0.000004185 0.000002856 -0.000003129 37 1 -0.000005253 0.000007147 0.000012772 38 6 0.000002866 -0.000002683 0.000003071 39 1 -0.000003527 0.000001030 -0.000006119 40 7 -0.000055497 0.000014455 0.000029200 41 1 -0.000024510 -0.000043387 -0.000034030 42 1 0.000059789 0.000051759 -0.000045966 43 1 0.000022058 -0.000023650 0.000049201 44 1 0.000005865 -0.000000315 -0.000005443 45 1 -0.000001790 0.000005470 0.000003207 46 6 -0.000010862 0.000000835 -0.000002169 47 1 0.000001569 -0.000010856 -0.000010101 48 1 0.000006804 -0.000008371 0.000014410 49 6 -0.000005222 -0.000005765 -0.000001434 50 6 -0.000008783 0.000036561 0.000065447 51 1 0.000068556 -0.000009684 -0.000009341 52 1 -0.000040701 -0.000044337 0.000011284 53 1 -0.000017164 0.000041591 -0.000044573 54 6 0.000007318 0.000008594 -0.000007625 55 1 -0.000002001 -0.000003544 -0.000012479 56 6 -0.000002745 0.000001460 -0.000009020 57 1 0.000002000 0.000003058 0.000002503 58 1 0.000002758 -0.000006697 0.000000059 59 17 -0.000006420 0.000001597 -0.000003098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103493 RMS 0.000025705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.16899 NET REACTION COORDINATE UP TO THIS POINT = 21.34963 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.833244 -1.369389 1.016955 2 6 0 1.746437 0.793795 0.415643 3 6 0 2.504289 0.817203 -0.691850 4 6 0 2.636922 -0.422030 -1.542977 5 6 0 4.005885 -1.136141 -1.408253 6 6 0 4.153521 -1.804941 -0.071254 7 1 0 1.239062 -0.144748 0.645568 8 1 0 1.844057 -1.135211 -1.295630 9 1 0 2.505518 -0.158954 -2.599361 10 1 0 4.063463 -1.890048 -2.204983 11 1 0 4.809550 -0.417008 -1.594199 12 1 0 3.507875 -2.673795 0.077655 13 6 0 4.725582 -2.094904 2.329345 14 1 0 4.125989 -3.004586 2.256935 15 1 0 5.710340 -2.346065 2.740022 16 1 0 4.251441 -1.442339 3.070341 17 6 0 5.682069 -0.131990 1.044405 18 1 0 5.192009 0.622823 1.668362 19 1 0 6.655267 -0.325966 1.508574 20 1 0 5.838508 0.314978 0.062877 21 6 0 3.226982 2.028889 -1.211476 22 1 0 2.758896 2.379527 -2.138300 23 1 0 3.226712 2.860547 -0.507853 24 1 0 4.271698 1.807204 -1.457535 25 6 0 1.454035 1.903741 1.377342 26 1 0 1.721473 1.572020 2.389194 27 1 0 2.068101 2.783981 1.171927 28 6 0 -0.039229 2.301964 1.399753 29 1 0 -0.637819 1.412033 1.612373 30 1 0 -0.189356 2.981745 2.247546 31 6 0 -1.331698 2.425587 -0.761978 32 1 0 -1.623642 3.041232 -1.613656 33 6 0 -0.517741 2.988511 0.144466 34 6 0 -0.042738 4.405953 -0.031886 35 1 0 1.050994 4.472562 -0.053760 36 1 0 -0.419936 4.845041 -0.957602 37 1 0 -0.376478 5.035154 0.801445 38 6 0 -1.942644 1.057117 -0.750375 39 1 0 -1.536618 0.438986 0.055240 40 7 0 6.622650 -3.343922 -0.685195 41 1 0 6.244481 -4.051265 -1.315852 42 1 0 7.278138 -2.755031 -1.199513 43 1 0 7.115574 -3.806685 0.078857 44 1 0 5.815069 -2.737058 -0.292097 45 1 0 -1.684346 0.550901 -1.689132 46 6 0 -3.476926 1.114624 -0.612262 47 1 0 -3.725551 1.622644 0.324205 48 1 0 -3.878006 1.737820 -1.422821 49 6 0 -4.145563 -0.236556 -0.653283 50 6 0 -4.084462 -0.956052 -1.971245 51 1 0 -3.063387 -1.278128 -2.204394 52 1 0 -4.727611 -1.835112 -2.011738 53 1 0 -4.394183 -0.284015 -2.778667 54 6 0 -4.753542 -0.711483 0.446290 55 1 0 -4.771830 -0.084192 1.335129 56 6 0 -5.442670 -2.019774 0.589873 57 1 0 -5.150615 -2.522791 1.512547 58 1 0 -5.269854 -2.694539 -0.245881 59 17 0 -7.242832 -1.817006 0.713884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947607 0.0787504 0.0691489 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.2796554794 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000052 0.000008 -0.000031 Rot= 1.000000 -0.000140 0.000042 0.000040 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) = -1298.95889407 A.U. after 9 cycles NFock= 9 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 0.99674032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016766 0.000012544 0.000067099 2 6 0.000020267 -0.000005676 -0.000023039 3 6 -0.000010850 0.000009300 0.000013459 4 6 0.000014067 0.000008824 0.000000373 5 6 0.000002843 0.000004637 -0.000020715 6 6 -0.000004335 -0.000054554 -0.000013722 7 1 -0.000001044 -0.000003499 -0.000002388 8 1 -0.000016794 -0.000011234 0.000005365 9 1 -0.000001726 0.000007663 -0.000015681 10 1 -0.000007108 0.000014421 0.000016341 11 1 -0.000007427 -0.000016019 0.000006158 12 1 -0.000008109 -0.000004893 -0.000014295 13 6 0.000036626 0.000026980 0.000051822 14 1 0.000002878 0.000030327 0.000006247 15 1 -0.000059792 0.000027927 -0.000038984 16 1 0.000029554 -0.000051886 -0.000068278 17 6 -0.000006549 0.000038749 0.000019845 18 1 0.000025328 -0.000040300 -0.000036652 19 1 -0.000001949 -0.000000069 0.000000535 20 1 -0.000012983 -0.000020448 0.000040589 21 6 -0.000103481 -0.000017870 -0.000062918 22 1 -0.000008403 -0.000014643 0.000030806 23 1 -0.000012052 0.000053377 0.000050267 24 1 0.000123707 -0.000021326 -0.000008902 25 6 0.000000976 0.000004228 0.000001367 26 1 0.000000657 0.000001317 0.000004326 27 1 0.000004712 0.000006088 -0.000001342 28 6 -0.000009494 0.000000659 -0.000003691 29 1 -0.000001178 0.000001482 -0.000002833 30 1 -0.000002199 0.000001174 -0.000000298 31 6 0.000002637 0.000004607 0.000002115 32 1 0.000001092 -0.000002514 0.000007218 33 6 -0.000005364 -0.000004140 0.000000736 34 6 0.000011618 0.000023644 0.000001720 35 1 -0.000034962 0.000001655 0.000000398 36 1 0.000013186 -0.000006646 0.000025368 37 1 0.000011871 -0.000018931 -0.000026012 38 6 0.000002358 0.000003368 -0.000001863 39 1 -0.000000501 0.000004179 -0.000003561 40 7 0.000169501 -0.000056675 -0.000077429 41 1 0.000066158 0.000098174 0.000096601 42 1 -0.000105007 -0.000132003 0.000086681 43 1 -0.000104109 0.000090933 -0.000135736 44 1 -0.000019189 0.000001397 0.000023434 45 1 -0.000001457 0.000004327 0.000002938 46 6 -0.000004018 0.000000241 0.000003002 47 1 -0.000000627 -0.000001631 -0.000003978 48 1 -0.000001918 -0.000002166 0.000001746 49 6 -0.000003708 0.000000575 0.000003099 50 6 0.000001087 -0.000021901 -0.000061928 51 1 -0.000074816 0.000023743 0.000008240 52 1 0.000056118 0.000061642 -0.000003858 53 1 0.000022449 -0.000064652 0.000070809 54 6 -0.000000611 -0.000005963 -0.000001355 55 1 -0.000000611 -0.000012546 -0.000013930 56 6 0.000013331 -0.000040206 0.000001774 57 1 -0.000023440 0.000024731 -0.000051816 58 1 -0.000012047 0.000047227 0.000052466 59 17 0.000018070 -0.000007747 -0.000007738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169501 RMS 0.000038056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07084 NET REACTION COORDINATE UP TO THIS POINT = 21.42047 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.833268 -1.374106 1.018005 2 6 0 1.747793 0.794874 0.416048 3 6 0 2.508483 0.820475 -0.689472 4 6 0 2.642028 -0.416714 -1.543527 5 6 0 4.009819 -1.132876 -1.407674 6 6 0 4.154475 -1.805764 -0.072319 7 1 0 1.239249 -0.143935 0.642375 8 1 0 1.847649 -1.129673 -1.300014 9 1 0 2.513430 -0.150568 -2.599583 10 1 0 4.067913 -1.884610 -2.206277 11 1 0 4.814776 -0.414351 -1.590042 12 1 0 3.507061 -2.673916 0.072936 13 6 0 4.723040 -2.102872 2.328116 14 1 0 4.122067 -3.011269 2.252647 15 1 0 5.706908 -2.356229 2.739082 16 1 0 4.248865 -1.451807 3.069754 17 6 0 5.684064 -0.138222 1.050288 18 1 0 5.194418 0.615472 1.675575 19 1 0 6.656272 -0.335126 1.515293 20 1 0 5.842529 0.311268 0.070408 21 6 0 3.233039 2.033136 -1.204238 22 1 0 2.767613 2.385868 -2.131507 23 1 0 3.230335 2.863369 -0.498343 24 1 0 4.279127 1.811920 -1.447045 25 6 0 1.453202 1.902820 1.379548 26 1 0 1.718962 1.569275 2.391294 27 1 0 2.067259 2.783792 1.177038 28 6 0 -0.040365 2.300232 1.400117 29 1 0 -0.638756 1.409838 1.611358 30 1 0 -0.191984 2.979408 2.248175 31 6 0 -1.331840 2.425075 -0.762109 32 1 0 -1.623098 3.041091 -1.613742 33 6 0 -0.517788 2.987296 0.144698 34 6 0 -0.041882 4.404519 -0.031133 35 1 0 1.051801 4.470738 -0.050774 36 1 0 -0.416955 4.843547 -0.957649 37 1 0 -0.377034 5.034002 0.801277 38 6 0 -1.943593 1.056928 -0.751065 39 1 0 -1.537727 0.438171 0.054171 40 7 0 6.622785 -3.344255 -0.688797 41 1 0 6.243234 -4.057698 -1.311756 42 1 0 7.272298 -2.756613 -1.211730 43 1 0 7.122551 -3.799287 0.075334 44 1 0 5.815109 -2.738096 -0.294453 45 1 0 -1.685716 0.551061 -1.690131 46 6 0 -3.477842 1.114999 -0.612696 47 1 0 -3.726190 1.622418 0.324191 48 1 0 -3.878773 1.738989 -1.422773 49 6 0 -4.147157 -0.235845 -0.654872 50 6 0 -4.084836 -0.954987 -1.973069 51 1 0 -3.064382 -1.280601 -2.203483 52 1 0 -4.730788 -1.831704 -2.015837 53 1 0 -4.389888 -0.281657 -2.781009 54 6 0 -4.756599 -0.710892 0.443849 55 1 0 -4.775276 -0.084168 1.333075 56 6 0 -5.446763 -2.018783 0.585942 57 1 0 -5.154118 -2.523886 1.507116 58 1 0 -5.275694 -2.691913 -0.251249 59 17 0 -7.246424 -1.814680 0.712627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947522 0.0786888 0.0691012 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1888.0028742767 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.55D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000096 -0.000050 -0.000083 Rot= 1.000000 -0.000521 0.000178 0.000142 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95889416 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10063714D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035567 0.000010083 0.000022136 2 6 -0.000003348 0.000016816 -0.000001907 3 6 -0.000018672 -0.000010266 0.000030025 4 6 -0.000019789 0.000001767 0.000007531 5 6 0.000002839 0.000015172 0.000020426 6 6 -0.000080787 0.000046572 -0.000087273 7 1 0.000004064 0.000010313 0.000001186 8 1 0.000031287 0.000022955 -0.000008364 9 1 0.000005417 -0.000014985 0.000040638 10 1 0.000009508 -0.000032614 -0.000040765 11 1 0.000010249 0.000022561 -0.000013061 12 1 0.000021970 -0.000013813 0.000027575 13 6 0.000016510 -0.000099538 -0.000095734 14 1 0.000005994 -0.000054163 0.000000100 15 1 0.000017888 -0.000027019 0.000031240 16 1 -0.000065802 0.000125290 0.000150543 17 6 0.000017647 -0.000045248 -0.000024823 18 1 -0.000033489 0.000043847 0.000044556 19 1 -0.000002360 -0.000001867 -0.000005510 20 1 0.000019389 0.000028813 -0.000051916 21 6 0.000152623 0.000075842 0.000144088 22 1 0.000036589 0.000001009 -0.000035702 23 1 0.000011792 -0.000132530 -0.000129106 24 1 -0.000192456 0.000049175 0.000013424 25 6 0.000008908 -0.000014032 -0.000006932 26 1 -0.000005817 0.000003325 -0.000026334 27 1 -0.000016873 -0.000021957 -0.000000145 28 6 0.000010275 0.000002473 0.000007185 29 1 0.000005832 0.000004901 0.000001967 30 1 0.000001751 -0.000012300 -0.000009768 31 6 0.000004957 -0.000002396 0.000005804 32 1 -0.000000681 -0.000001009 0.000001844 33 6 0.000002947 -0.000001697 -0.000003748 34 6 -0.000012427 -0.000035765 -0.000001173 35 1 0.000031320 -0.000002767 -0.000006096 36 1 -0.000018466 0.000005740 -0.000018069 37 1 -0.000010769 0.000020777 0.000033182 38 6 0.000004888 0.000001660 0.000000068 39 1 -0.000005861 0.000004561 -0.000009745 40 7 -0.000015277 -0.000117613 -0.000040237 41 1 0.000091391 0.000101724 0.000119521 42 1 -0.000032977 -0.000034468 0.000031538 43 1 -0.000053568 0.000033135 -0.000104836 44 1 0.000022293 0.000007966 -0.000014225 45 1 -0.000000592 0.000005758 0.000004697 46 6 -0.000008366 0.000004234 -0.000004752 47 1 0.000000403 -0.000009917 -0.000013216 48 1 0.000009608 -0.000011671 0.000018954 49 6 -0.000001930 -0.000002547 -0.000004570 50 6 0.000007226 0.000039731 0.000013051 51 1 0.000002660 0.000011556 0.000002113 52 1 -0.000010623 -0.000017482 0.000010072 53 1 -0.000000252 -0.000010256 0.000013323 54 6 0.000005754 0.000009657 -0.000012250 55 1 0.000000613 -0.000006783 -0.000015075 56 6 -0.000004049 0.000041742 -0.000006897 57 1 0.000018823 -0.000011558 0.000037327 58 1 0.000017781 -0.000036171 -0.000036092 59 17 -0.000031532 0.000013276 -0.000005792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192456 RMS 0.000042665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17642 NET REACTION COORDINATE UP TO THIS POINT = 21.59688 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.830992 -1.376433 1.018711 2 6 0 1.748768 0.795175 0.413489 3 6 0 2.512209 0.822501 -0.690112 4 6 0 2.647293 -0.412968 -1.546339 5 6 0 4.014932 -1.129149 -1.409033 6 6 0 4.155887 -1.805352 -0.074972 7 1 0 1.239059 -0.143737 0.636739 8 1 0 1.852567 -1.126426 -1.305871 9 1 0 2.520847 -0.144767 -2.602062 10 1 0 4.075518 -1.878843 -2.209613 11 1 0 4.820186 -0.409771 -1.587454 12 1 0 3.508920 -2.674558 0.066291 13 6 0 4.717038 -2.109753 2.326530 14 1 0 4.117704 -3.018944 2.245979 15 1 0 5.699773 -2.363729 2.740435 16 1 0 4.239548 -1.461466 3.069428 17 6 0 5.680833 -0.139920 1.057034 18 1 0 5.189579 0.611142 1.684771 19 1 0 6.652489 -0.337920 1.522864 20 1 0 5.840649 0.313534 0.078920 21 6 0 3.239406 2.035487 -1.200635 22 1 0 2.776098 2.391834 -2.127829 23 1 0 3.238195 2.863510 -0.492939 24 1 0 4.284389 1.812987 -1.443682 25 6 0 1.453003 1.901205 1.378680 26 1 0 1.718467 1.566026 2.389932 27 1 0 2.066548 2.782887 1.177970 28 6 0 -0.040747 2.297537 1.399295 29 1 0 -0.638513 1.406423 1.609303 30 1 0 -0.193122 2.975522 2.248157 31 6 0 -1.333181 2.424580 -0.762263 32 1 0 -1.624626 3.041384 -1.613303 33 6 0 -0.518414 2.985760 0.144587 34 6 0 -0.041655 4.402750 -0.030795 35 1 0 1.052149 4.467525 -0.056094 36 1 0 -0.421049 4.843869 -0.954709 37 1 0 -0.371723 5.031274 0.804570 38 6 0 -1.945375 1.056636 -0.752116 39 1 0 -1.540353 0.437463 0.053224 40 7 0 6.625453 -3.343813 -0.686925 41 1 0 6.249825 -4.044771 -1.325458 42 1 0 7.285378 -2.752781 -1.192057 43 1 0 7.112267 -3.813973 0.075930 44 1 0 5.817050 -2.738153 -0.293908 45 1 0 -1.686998 0.550966 -1.691181 46 6 0 -3.479688 1.115311 -0.614699 47 1 0 -3.728292 1.623518 0.321667 48 1 0 -3.879980 1.738802 -1.425397 49 6 0 -4.149368 -0.235355 -0.655829 50 6 0 -4.090755 -0.953698 -1.974440 51 1 0 -3.069201 -1.269860 -2.212802 52 1 0 -4.729088 -1.836212 -2.012608 53 1 0 -4.408072 -0.282868 -2.779755 54 6 0 -4.756384 -0.710446 0.444193 55 1 0 -4.772980 -0.083649 1.333379 56 6 0 -5.446829 -2.018002 0.587954 57 1 0 -5.154737 -2.521574 1.510195 58 1 0 -5.275485 -2.692660 -0.248040 59 17 0 -7.246605 -1.813361 0.713336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947775 0.0786575 0.0690822 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.8583763306 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000007 -0.000041 -0.000009 Rot= 1.000000 -0.000234 0.000089 0.000058 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) = -1298.95889405 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10203732D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066450 -0.000026309 0.000195273 2 6 0.000042016 -0.000003607 -0.000061488 3 6 -0.000005492 0.000034258 0.000026164 4 6 0.000024339 0.000018555 -0.000007865 5 6 0.000027396 0.000003342 -0.000036645 6 6 -0.000037932 -0.000064766 -0.000035414 7 1 0.000005729 0.000007589 -0.000007456 8 1 -0.000016958 -0.000010002 0.000007963 9 1 -0.000004381 0.000004392 -0.000005396 10 1 -0.000010677 0.000040410 0.000056111 11 1 -0.000040965 -0.000053443 0.000017589 12 1 0.000001786 0.000021053 -0.000032481 13 6 0.000019022 0.000138949 0.000069405 14 1 -0.000011801 0.000054408 -0.000004412 15 1 -0.000070616 0.000056573 -0.000075302 16 1 0.000078347 -0.000120912 -0.000175817 17 6 -0.000039027 0.000060663 0.000033041 18 1 0.000056745 -0.000090052 -0.000090438 19 1 -0.000027520 0.000004313 -0.000014605 20 1 -0.000027228 -0.000050855 0.000108280 21 6 -0.000267450 -0.000049487 -0.000164277 22 1 -0.000016636 -0.000041249 0.000105752 23 1 -0.000031647 0.000114628 0.000117048 24 1 0.000281981 -0.000067157 -0.000019732 25 6 0.000006250 0.000003967 -0.000001637 26 1 0.000002689 0.000003688 0.000003654 27 1 0.000003705 0.000002101 -0.000003142 28 6 -0.000020849 -0.000004094 -0.000005394 29 1 0.000003938 0.000012863 -0.000003009 30 1 0.000001198 -0.000001377 -0.000007607 31 6 0.000014712 0.000011920 0.000008977 32 1 0.000007434 -0.000010637 0.000020682 33 6 -0.000018181 -0.000012226 -0.000006829 34 6 0.000009627 0.000041622 -0.000008888 35 1 -0.000060008 0.000002397 0.000001215 36 1 0.000033015 -0.000014965 0.000054969 37 1 0.000015707 -0.000043151 -0.000050388 38 6 0.000011187 -0.000002797 -0.000004135 39 1 -0.000004916 0.000009374 -0.000013043 40 7 -0.000045155 0.000067525 0.000044261 41 1 -0.000109309 -0.000148750 -0.000140705 42 1 0.000155228 0.000130114 -0.000117793 43 1 0.000068533 -0.000066468 0.000173213 44 1 -0.000056924 0.000020826 0.000036368 45 1 -0.000004556 0.000014048 0.000019597 46 6 0.000003252 0.000006953 0.000007024 47 1 0.000002293 -0.000000037 -0.000001148 48 1 -0.000001208 0.000004623 -0.000002773 49 6 -0.000005611 -0.000003324 -0.000004422 50 6 -0.000012076 -0.000008580 -0.000007774 51 1 0.000009202 0.000000467 -0.000002949 52 1 0.000005340 0.000006376 0.000002327 53 1 0.000001411 -0.000000623 0.000004420 54 6 -0.000008224 -0.000011159 0.000004221 55 1 -0.000001538 0.000003289 0.000002873 56 6 0.000006696 0.000001828 -0.000000077 57 1 0.000003156 -0.000001364 0.000001932 58 1 0.000006738 -0.000000079 -0.000003565 59 17 -0.000018234 0.000004355 -0.000005753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281981 RMS 0.000058933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17726 NET REACTION COORDINATE UP TO THIS POINT = 21.77414 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.829185 -1.377773 1.018312 2 6 0 1.750548 0.794449 0.411944 3 6 0 2.514454 0.823369 -0.691136 4 6 0 2.650007 -0.411038 -1.548871 5 6 0 4.016414 -1.129391 -1.410135 6 6 0 4.155551 -1.806570 -0.076355 7 1 0 1.240782 -0.144807 0.633460 8 1 0 1.853846 -1.123902 -1.310977 9 1 0 2.525958 -0.141138 -2.604506 10 1 0 4.076368 -1.878753 -2.210651 11 1 0 4.822894 -0.411496 -1.587587 12 1 0 3.508030 -2.675524 0.063225 13 6 0 4.712984 -2.109470 2.325830 14 1 0 4.114334 -3.018963 2.245040 15 1 0 5.695000 -2.360939 2.741958 16 1 0 4.232778 -1.461089 3.065576 17 6 0 5.679217 -0.141711 1.057783 18 1 0 5.186809 0.609653 1.683193 19 1 0 6.649569 -0.339439 1.525973 20 1 0 5.841270 0.310739 0.080131 21 6 0 3.241045 2.037421 -1.199456 22 1 0 2.778678 2.393273 -2.126828 23 1 0 3.235928 2.865322 -0.490535 24 1 0 4.288426 1.816742 -1.439054 25 6 0 1.454273 1.899099 1.378722 26 1 0 1.719869 1.562632 2.389581 27 1 0 2.067618 2.781261 1.179329 28 6 0 -0.039627 2.295097 1.400083 29 1 0 -0.637086 1.403778 1.609914 30 1 0 -0.191675 2.972657 2.249366 31 6 0 -1.333611 2.423334 -0.760489 32 1 0 -1.625024 3.040444 -1.611272 33 6 0 -0.517961 2.983844 0.145935 34 6 0 -0.040910 4.400786 -0.029100 35 1 0 1.052804 4.465619 -0.053187 36 1 0 -0.419221 4.842116 -0.953192 37 1 0 -0.371857 5.029005 0.805964 38 6 0 -1.946747 1.055836 -0.750203 39 1 0 -1.545522 0.438002 0.057998 40 7 0 6.629731 -3.341580 -0.684236 41 1 0 6.259385 -4.026236 -1.344725 42 1 0 7.304449 -2.745181 -1.165136 43 1 0 7.098399 -3.832093 0.078374 44 1 0 5.818781 -2.737382 -0.292858 45 1 0 -1.684891 0.548126 -1.687148 46 6 0 -3.481628 1.115792 -0.618993 47 1 0 -3.733360 1.627773 0.314459 48 1 0 -3.878550 1.736302 -1.433607 49 6 0 -4.151576 -0.234983 -0.656712 50 6 0 -4.098045 -0.953958 -1.975040 51 1 0 -3.073537 -1.248926 -2.228712 52 1 0 -4.718761 -1.849584 -2.002909 53 1 0 -4.441462 -0.290205 -2.776125 54 6 0 -4.755477 -0.708495 0.445790 55 1 0 -4.770028 -0.079777 1.333720 56 6 0 -5.445422 -2.015836 0.594030 57 1 0 -5.156659 -2.513663 1.520579 58 1 0 -5.269912 -2.695342 -0.237389 59 17 0 -7.246256 -1.812375 0.710570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949581 0.0786370 0.0690777 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.8549513125 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000049 0.000041 0.000124 Rot= 1.000000 -0.000092 0.000038 0.000024 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) = -1298.95889041 A.U. after 11 cycles NFock= 11 Conv=0.94D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10245732D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001183 0.000058839 -0.000163513 2 6 -0.000079383 0.000021890 0.000100749 3 6 0.000038784 -0.000046160 -0.000039578 4 6 -0.000021946 -0.000014882 0.000010523 5 6 -0.000029568 0.000007480 0.000050862 6 6 -0.000053093 0.000054576 -0.000102619 7 1 -0.000013774 -0.000004666 0.000019061 8 1 0.000030354 0.000023716 -0.000005155 9 1 0.000003460 -0.000020095 0.000034477 10 1 0.000011760 -0.000068648 -0.000094513 11 1 0.000055789 0.000074409 -0.000018349 12 1 0.000004588 -0.000025880 0.000044215 13 6 -0.000011686 -0.000251170 -0.000100582 14 1 0.000039192 -0.000068694 0.000006112 15 1 0.000069578 -0.000092106 0.000088242 16 1 -0.000122068 0.000221264 0.000285631 17 6 0.000026603 -0.000134115 -0.000041737 18 1 -0.000110707 0.000177829 0.000155645 19 1 0.000079488 -0.000032440 0.000047056 20 1 0.000045265 0.000101241 -0.000204390 21 6 0.000439032 0.000106305 0.000314966 22 1 0.000043549 0.000041182 -0.000162769 23 1 0.000033195 -0.000219473 -0.000228635 24 1 -0.000460949 0.000113221 0.000023029 25 6 0.000006206 -0.000017314 0.000006515 26 1 -0.000009203 0.000008747 -0.000031860 27 1 -0.000016581 -0.000019428 0.000005126 28 6 0.000017901 0.000008312 0.000005403 29 1 -0.000001362 -0.000000940 0.000001066 30 1 -0.000000612 -0.000009244 -0.000010231 31 6 -0.000007102 -0.000008282 0.000003519 32 1 -0.000002301 -0.000000453 -0.000004505 33 6 0.000015912 -0.000000517 0.000007568 34 6 0.000008240 -0.000037647 0.000015920 35 1 0.000008158 -0.000001881 -0.000000702 36 1 -0.000017615 0.000003210 -0.000023762 37 1 -0.000004007 0.000024605 0.000016730 38 6 -0.000005019 0.000007661 0.000006691 39 1 0.000005119 0.000004039 -0.000001068 40 7 0.000261791 -0.000131498 -0.000180718 41 1 0.000260889 0.000388669 0.000393443 42 1 -0.000444988 -0.000442958 0.000336398 43 1 -0.000226633 0.000262324 -0.000466293 44 1 0.000126808 -0.000061189 -0.000079798 45 1 0.000001486 -0.000004558 -0.000009246 46 6 -0.000004054 -0.000003774 -0.000014533 47 1 0.000000168 0.000001749 0.000009231 48 1 -0.000003076 -0.000001531 0.000007714 49 6 -0.000001643 0.000004998 -0.000003069 50 6 0.000010796 -0.000035518 -0.000167659 51 1 -0.000214966 0.000041204 0.000043561 52 1 0.000109412 0.000148153 -0.000025485 53 1 0.000092518 -0.000157108 0.000176655 54 6 0.000012502 0.000002337 -0.000007168 55 1 0.000000301 -0.000018646 -0.000019235 56 6 0.000011979 -0.000076988 0.000011708 57 1 -0.000042562 0.000033450 -0.000094480 58 1 -0.000033158 0.000079854 0.000083165 59 17 0.000068413 -0.000013463 -0.000009332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466293 RMS 0.000124625 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18400 NET REACTION COORDINATE UP TO THIS POINT = 21.95814 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.829200 -1.378333 1.018810 2 6 0 1.750326 0.794660 0.412431 3 6 0 2.514749 0.823768 -0.690372 4 6 0 2.650462 -0.410348 -1.548454 5 6 0 4.017204 -1.128045 -1.409923 6 6 0 4.155665 -1.805948 -0.076463 7 1 0 1.240416 -0.144602 0.633612 8 1 0 1.854656 -1.123556 -1.310550 9 1 0 2.526064 -0.140287 -2.603979 10 1 0 4.078046 -1.876868 -2.211076 11 1 0 4.823402 -0.409402 -1.586411 12 1 0 3.508022 -2.674965 0.062569 13 6 0 4.712447 -2.111707 2.325696 14 1 0 4.112677 -3.020437 2.243881 15 1 0 5.694346 -2.365568 2.741137 16 1 0 4.233730 -1.463489 3.067175 17 6 0 5.679397 -0.142298 1.059506 18 1 0 5.186967 0.608597 1.685886 19 1 0 6.649795 -0.340610 1.527520 20 1 0 5.841679 0.311211 0.082133 21 6 0 3.242064 2.037673 -1.198146 22 1 0 2.779541 2.394777 -2.125157 23 1 0 3.238643 2.864932 -0.488841 24 1 0 4.288358 1.816202 -1.439328 25 6 0 1.453630 1.899119 1.379204 26 1 0 1.718635 1.562536 2.390124 27 1 0 2.067020 2.781291 1.180195 28 6 0 -0.040283 2.295012 1.399651 29 1 0 -0.637858 1.403599 1.608815 30 1 0 -0.193081 2.972351 2.248972 31 6 0 -1.332674 2.423634 -0.761808 32 1 0 -1.623774 3.040990 -1.612531 33 6 0 -0.517728 2.984017 0.145311 34 6 0 -0.040782 4.401039 -0.029158 35 1 0 1.052974 4.466078 -0.052164 36 1 0 -0.418287 4.842211 -0.953730 37 1 0 -0.372734 5.029324 0.805549 38 6 0 -1.945764 1.056116 -0.752226 39 1 0 -1.541051 0.436243 0.052680 40 7 0 6.627872 -3.342201 -0.685638 41 1 0 6.252897 -4.047978 -1.319723 42 1 0 7.284314 -2.751097 -1.195785 43 1 0 7.118529 -3.806855 0.078528 44 1 0 5.817938 -2.737637 -0.293313 45 1 0 -1.687999 0.550770 -1.691573 46 6 0 -3.480000 1.115836 -0.614409 47 1 0 -3.727973 1.623979 0.322143 48 1 0 -3.880032 1.739807 -1.424864 49 6 0 -4.150510 -0.234443 -0.655636 50 6 0 -4.092614 -0.952677 -1.974386 51 1 0 -3.071492 -1.270395 -2.212518 52 1 0 -4.732333 -1.834168 -2.012882 53 1 0 -4.408643 -0.281191 -2.779636 54 6 0 -4.757429 -0.709476 0.444482 55 1 0 -4.773672 -0.082763 1.333762 56 6 0 -5.448104 -2.016941 0.588090 57 1 0 -5.156998 -2.520097 1.510947 58 1 0 -5.275764 -2.692033 -0.247453 59 17 0 -7.248131 -1.812186 0.711254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949337 0.0786351 0.0690723 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.8758740669 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000070 -0.000028 -0.000079 Rot= 1.000000 -0.000138 0.000053 0.000037 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) = -1298.95889487 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 0.10315362D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035326 0.000045297 -0.000112045 2 6 -0.000011751 0.000008493 0.000015905 3 6 0.000001531 -0.000019774 0.000011215 4 6 -0.000007518 -0.000007418 0.000000634 5 6 -0.000008831 0.000003796 0.000013951 6 6 0.000013965 -0.000004157 0.000000082 7 1 -0.000009951 -0.000005249 0.000003977 8 1 0.000014684 0.000010389 -0.000003372 9 1 0.000004308 -0.000006487 0.000017135 10 1 0.000002340 -0.000018551 -0.000022867 11 1 0.000002074 0.000007108 0.000003171 12 1 0.000001479 0.000007904 0.000002150 13 6 0.000016246 -0.000087630 0.000012835 14 1 0.000025156 -0.000007630 0.000004954 15 1 -0.000004556 -0.000032903 0.000023545 16 1 -0.000029530 0.000055122 0.000064767 17 6 0.000011408 -0.000057882 -0.000016641 18 1 -0.000043067 0.000071590 0.000055388 19 1 0.000039376 -0.000022187 0.000028667 20 1 0.000006450 0.000032656 -0.000065873 21 6 0.000109092 0.000083098 0.000127205 22 1 0.000016903 0.000016827 -0.000052002 23 1 0.000011793 -0.000106380 -0.000109320 24 1 -0.000122930 0.000032644 0.000012130 25 6 -0.000005594 -0.000006315 -0.000003368 26 1 0.000000381 0.000001263 -0.000003493 27 1 0.000000334 0.000001740 0.000001326 28 6 0.000003347 0.000003985 -0.000001524 29 1 -0.000001562 0.000001354 -0.000001500 30 1 0.000004245 -0.000008514 -0.000009104 31 6 -0.000005633 -0.000000467 -0.000006227 32 1 -0.000000349 -0.000002247 0.000005660 33 6 0.000007848 0.000001387 0.000006741 34 6 0.000004430 0.000010867 0.000007569 35 1 -0.000012917 0.000000008 0.000000977 36 1 0.000001613 -0.000003373 0.000013848 37 1 0.000010489 -0.000006902 -0.000013787 38 6 0.000001907 0.000007156 -0.000003202 39 1 0.000006893 -0.000002660 0.000007326 40 7 -0.000020379 -0.000028643 0.000009436 41 1 0.000006803 0.000022389 0.000016079 42 1 -0.000001593 -0.000018594 0.000020409 43 1 -0.000029683 0.000052824 -0.000037857 44 1 0.000041318 -0.000022381 -0.000012551 45 1 0.000001732 -0.000003742 -0.000008837 46 6 -0.000006780 -0.000011265 -0.000000719 47 1 -0.000004188 0.000002372 0.000006062 48 1 -0.000006652 0.000000527 -0.000001318 49 6 0.000002657 -0.000003701 -0.000003872 50 6 -0.000003498 0.000003792 0.000015001 51 1 0.000014312 0.000001427 -0.000003401 52 1 0.000001306 0.000005656 0.000003936 53 1 -0.000003813 0.000000716 -0.000003193 54 6 -0.000001088 -0.000006573 0.000000256 55 1 -0.000001516 -0.000009595 -0.000009534 56 6 0.000004227 -0.000025552 -0.000004297 57 1 -0.000019599 0.000019458 -0.000037298 58 1 -0.000008774 0.000031924 0.000037045 59 17 0.000016431 -0.000006997 -0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127205 RMS 0.000029762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17480 NET REACTION COORDINATE UP TO THIS POINT = 22.13294 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.829085 -1.378627 1.018709 2 6 0 1.750383 0.795023 0.412597 3 6 0 2.515112 0.824103 -0.690021 4 6 0 2.650638 -0.409876 -1.548302 5 6 0 4.017402 -1.127539 -1.410074 6 6 0 4.155789 -1.805862 -0.076846 7 1 0 1.240017 -0.144099 0.633489 8 1 0 1.854903 -1.123103 -1.310391 9 1 0 2.526097 -0.139661 -2.603734 10 1 0 4.078375 -1.876080 -2.211564 11 1 0 4.823565 -0.408748 -1.586209 12 1 0 3.508103 -2.674896 0.061846 13 6 0 4.712327 -2.113120 2.325345 14 1 0 4.112786 -3.021948 2.242729 15 1 0 5.694103 -2.367461 2.740936 16 1 0 4.233452 -1.465390 3.067440 17 6 0 5.679467 -0.142666 1.060294 18 1 0 5.187337 0.607879 1.687716 19 1 0 6.650023 -0.341789 1.527958 20 1 0 5.841529 0.311845 0.083149 21 6 0 3.243076 2.037822 -1.197521 22 1 0 2.781073 2.395381 -2.124792 23 1 0 3.240326 2.864837 -0.488411 24 1 0 4.288923 1.815799 -1.438907 25 6 0 1.453888 1.899349 1.379511 26 1 0 1.719124 1.562662 2.390327 27 1 0 2.067194 2.781570 1.180474 28 6 0 -0.040012 2.295116 1.400263 29 1 0 -0.637497 1.403634 1.609405 30 1 0 -0.192693 2.972309 2.249690 31 6 0 -1.332806 2.423966 -0.760939 32 1 0 -1.624106 3.041434 -1.611503 33 6 0 -0.517708 2.984266 0.146114 34 6 0 -0.040704 4.401287 -0.028246 35 1 0 1.052998 4.466132 -0.052174 36 1 0 -0.418906 4.842872 -0.952288 37 1 0 -0.371767 5.029316 0.806938 38 6 0 -1.945630 1.056316 -0.751574 39 1 0 -1.541242 0.436639 0.053687 40 7 0 6.627021 -3.343325 -0.685424 41 1 0 6.252153 -4.046174 -1.322674 42 1 0 7.286591 -2.752599 -1.191687 43 1 0 7.114043 -3.811204 0.078877 44 1 0 5.817636 -2.737964 -0.293802 45 1 0 -1.687123 0.550901 -1.690716 46 6 0 -3.479986 1.115679 -0.614753 47 1 0 -3.728714 1.623819 0.321622 48 1 0 -3.879668 1.739535 -1.425491 49 6 0 -4.150290 -0.234681 -0.656414 50 6 0 -4.091707 -0.952662 -1.975232 51 1 0 -3.070060 -1.268207 -2.214012 52 1 0 -4.729575 -1.835453 -2.013461 53 1 0 -4.409612 -0.281772 -2.780235 54 6 0 -4.757830 -0.709770 0.443335 55 1 0 -4.774413 -0.083170 1.332667 56 6 0 -5.448914 -2.017021 0.586537 57 1 0 -5.157597 -2.520861 1.508811 58 1 0 -5.277355 -2.691544 -0.249444 59 17 0 -7.248676 -1.811704 0.710906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2948895 0.0786314 0.0690672 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.8295818823 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000015 -0.000022 -0.000018 Rot= 1.000000 -0.000108 0.000044 0.000032 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) = -1298.95889505 A.U. after 9 cycles NFock= 9 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 0.10339887D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012168 -0.000024178 0.000041646 2 6 0.000008519 -0.000007081 -0.000016775 3 6 -0.000007946 0.000008616 0.000005760 4 6 0.000005868 0.000002015 -0.000000646 5 6 0.000006990 0.000002751 -0.000003622 6 6 0.000000580 0.000004276 0.000018442 7 1 0.000010477 0.000009999 -0.000004847 8 1 -0.000004685 -0.000003111 0.000001546 9 1 -0.000000486 0.000001384 -0.000005233 10 1 -0.000000868 0.000006608 0.000009261 11 1 -0.000002809 -0.000005718 0.000001218 12 1 0.000003113 -0.000001615 -0.000001403 13 6 -0.000008895 0.000033374 -0.000005472 14 1 0.000000102 0.000019377 0.000004363 15 1 -0.000012497 0.000010955 -0.000024787 16 1 0.000012611 -0.000027830 -0.000031724 17 6 0.000002622 0.000016486 0.000003039 18 1 0.000017981 -0.000032912 -0.000028349 19 1 -0.000030902 0.000012823 -0.000020477 20 1 -0.000004678 -0.000024195 0.000044670 21 6 -0.000055692 -0.000025889 -0.000069681 22 1 0.000006496 -0.000018057 0.000043554 23 1 -0.000011128 0.000043050 0.000038722 24 1 0.000053129 -0.000012128 0.000002610 25 6 -0.000000348 0.000002961 0.000000241 26 1 0.000000176 0.000000741 0.000004729 27 1 0.000002973 0.000002254 -0.000001996 28 6 -0.000004061 -0.000000936 0.000000038 29 1 0.000000198 0.000002405 -0.000000856 30 1 -0.000002468 0.000001756 0.000001772 31 6 0.000003009 0.000001116 0.000003496 32 1 -0.000000499 -0.000000483 0.000000505 33 6 -0.000002091 -0.000000628 -0.000001448 34 6 -0.000008787 -0.000014406 0.000004806 35 1 0.000018182 -0.000000871 -0.000001837 36 1 -0.000007762 0.000003045 -0.000011587 37 1 -0.000004674 0.000008939 0.000011750 38 6 0.000002825 -0.000002091 0.000000399 39 1 -0.000004942 0.000005838 -0.000008825 40 7 -0.000030726 -0.000013849 -0.000019904 41 1 -0.000010646 -0.000039096 -0.000018541 42 1 0.000059678 0.000059101 -0.000050167 43 1 0.000026729 -0.000041612 0.000060441 44 1 -0.000034289 0.000028752 0.000023500 45 1 -0.000002580 0.000006192 0.000006998 46 6 0.000002347 0.000006523 0.000001595 47 1 0.000002055 -0.000003107 -0.000002704 48 1 0.000002790 -0.000000956 0.000004022 49 6 -0.000002451 -0.000000620 0.000001415 50 6 0.000008147 0.000008795 0.000010138 51 1 0.000007417 -0.000000189 -0.000000221 52 1 -0.000011123 -0.000017217 0.000000941 53 1 -0.000002980 0.000010642 -0.000007894 54 6 0.000000257 0.000007830 -0.000002671 55 1 0.000000539 0.000002455 -0.000000513 56 6 -0.000007825 0.000024413 -0.000003332 57 1 0.000015540 -0.000014818 0.000032229 58 1 0.000008984 -0.000029478 -0.000032149 59 17 -0.000023660 0.000007600 -0.000006184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069681 RMS 0.000018641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.03784 NET REACTION COORDINATE UP TO THIS POINT = 22.17078 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.829574 -1.380451 1.019444 2 6 0 1.752372 0.797611 0.410444 3 6 0 2.518639 0.826559 -0.691095 4 6 0 2.654709 -0.407210 -1.549701 5 6 0 4.020632 -1.126282 -1.409817 6 6 0 4.157092 -1.806419 -0.077089 7 1 0 1.241485 -0.141331 0.630256 8 1 0 1.857769 -1.119798 -1.313544 9 1 0 2.532210 -0.136245 -2.605279 10 1 0 4.081943 -1.873951 -2.212006 11 1 0 4.827807 -0.408200 -1.584209 12 1 0 3.508441 -2.675041 0.059903 13 6 0 4.711385 -2.115005 2.325006 14 1 0 4.111962 -3.023626 2.241837 15 1 0 5.693138 -2.369006 2.740819 16 1 0 4.231618 -1.467944 3.066512 17 6 0 5.680060 -0.144898 1.062487 18 1 0 5.187512 0.605130 1.689379 19 1 0 6.649941 -0.343996 1.530676 20 1 0 5.843132 0.309605 0.086088 21 6 0 3.247816 2.040139 -1.196855 22 1 0 2.788470 2.396777 -2.125507 23 1 0 3.241186 2.867887 -0.487461 24 1 0 4.295558 1.818774 -1.433737 25 6 0 1.455369 1.901528 1.377870 26 1 0 1.722043 1.564850 2.388350 27 1 0 2.067495 2.784545 1.178589 28 6 0 -0.038961 2.295517 1.400534 29 1 0 -0.635128 1.403090 1.609521 30 1 0 -0.191523 2.971707 2.250819 31 6 0 -1.336204 2.425772 -0.757957 32 1 0 -1.629511 3.043924 -1.607357 33 6 0 -0.519229 2.985466 0.147810 34 6 0 -0.042133 4.402412 -0.027036 35 1 0 1.051619 4.465602 -0.062336 36 1 0 -0.429384 4.847115 -0.946087 37 1 0 -0.363523 5.028720 0.813482 38 6 0 -1.947859 1.057626 -0.749140 39 1 0 -1.545158 0.438974 0.057764 40 7 0 6.625064 -3.349309 -0.684180 41 1 0 6.253913 -4.027286 -1.350799 42 1 0 7.306110 -2.754199 -1.157558 43 1 0 7.086805 -3.848033 0.077487 44 1 0 5.816200 -2.742045 -0.292874 45 1 0 -1.686045 0.551753 -1.687172 46 6 0 -3.482639 1.115569 -0.616809 47 1 0 -3.734606 1.624625 0.318259 48 1 0 -3.880650 1.738030 -1.429500 49 6 0 -4.151517 -0.235632 -0.658617 50 6 0 -4.091304 -0.953280 -1.977493 51 1 0 -3.066648 -1.253534 -2.222989 52 1 0 -4.716120 -1.845629 -2.011807 53 1 0 -4.424325 -0.287010 -2.780362 54 6 0 -4.759751 -0.710658 0.440803 55 1 0 -4.777448 -0.083408 1.329742 56 6 0 -5.450630 -2.018059 0.584666 57 1 0 -5.157802 -2.522190 1.506435 58 1 0 -5.280814 -2.692548 -0.251843 59 17 0 -7.250117 -1.812225 0.712315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2945662 0.0785929 0.0690216 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.4229682575 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000042 -0.000022 -0.000066 Rot= 1.000000 -0.000149 0.000064 0.000044 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) = -1298.95889069 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10398906D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080263 0.000101525 -0.000257265 2 6 0.000006737 0.000058520 0.000015166 3 6 0.000025206 -0.000037785 0.000019749 4 6 -0.000023031 -0.000005411 0.000011901 5 6 0.000009072 -0.000019819 0.000034823 6 6 -0.000072429 0.000073749 -0.000136311 7 1 -0.000052578 -0.000055274 0.000025328 8 1 0.000042353 0.000017901 -0.000007835 9 1 0.000005591 -0.000020795 0.000053772 10 1 0.000009208 -0.000024574 -0.000022378 11 1 -0.000021076 -0.000010376 -0.000003048 12 1 0.000017110 0.000010366 0.000024822 13 6 0.000145166 -0.000217514 0.000114986 14 1 -0.000038613 -0.000124234 -0.000025048 15 1 -0.000052407 -0.000029468 0.000073528 16 1 -0.000045159 0.000148679 0.000172967 17 6 -0.000008857 -0.000143617 -0.000021331 18 1 -0.000115315 0.000183256 0.000148034 19 1 0.000165093 -0.000068287 0.000113838 20 1 0.000034799 0.000139778 -0.000259028 21 6 0.000312341 0.000249501 0.000359366 22 1 0.000043295 0.000034876 -0.000124560 23 1 0.000061937 -0.000317616 -0.000319589 24 1 -0.000396249 0.000100941 0.000044553 25 6 0.000021622 -0.000020917 -0.000013183 26 1 -0.000000026 -0.000001076 -0.000008199 27 1 -0.000014249 -0.000015838 0.000003122 28 6 0.000003471 -0.000016157 0.000006578 29 1 0.000008518 0.000015958 -0.000004676 30 1 0.000006373 -0.000010926 -0.000009739 31 6 0.000011189 0.000006731 0.000018786 32 1 0.000007525 -0.000007254 0.000004729 33 6 -0.000008178 -0.000004650 0.000000075 34 6 0.000034005 0.000102000 -0.000022016 35 1 -0.000134065 0.000006830 0.000010371 36 1 0.000077297 -0.000042690 0.000111508 37 1 0.000023708 -0.000078384 -0.000112343 38 6 0.000008179 -0.000005931 -0.000001104 39 1 -0.000009483 0.000009782 -0.000018903 40 7 0.000381768 -0.000119037 0.000040658 41 1 0.000177627 0.000325608 0.000278081 42 1 -0.000407741 -0.000425479 0.000280519 43 1 -0.000275285 0.000341630 -0.000509407 44 1 0.000129746 -0.000107310 -0.000097081 45 1 -0.000012042 0.000015271 0.000027715 46 6 -0.000020101 0.000003057 -0.000011500 47 1 0.000010237 -0.000020674 -0.000032200 48 1 0.000011671 -0.000015369 0.000026674 49 6 -0.000011210 -0.000013424 -0.000011764 50 6 -0.000020371 -0.000016297 0.000000735 51 1 -0.000026206 -0.000003132 0.000006512 52 1 0.000013494 0.000065611 0.000019451 53 1 0.000013177 -0.000015770 0.000005531 54 6 -0.000007077 -0.000017736 0.000006073 55 1 0.000003439 -0.000032379 -0.000028211 56 6 0.000028983 0.000005036 0.000010894 57 1 -0.000008787 0.000012316 -0.000024936 58 1 0.000009813 0.000035794 0.000026504 59 17 0.000001047 0.000000485 -0.000015694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509407 RMS 0.000120915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.18992 NET REACTION COORDINATE UP TO THIS POINT = 22.36070 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.828429 -1.381340 1.019592 2 6 0 1.752013 0.796585 0.411454 3 6 0 2.518550 0.826449 -0.689907 4 6 0 2.654519 -0.406599 -1.549488 5 6 0 4.020390 -1.125744 -1.409903 6 6 0 4.156115 -1.806269 -0.077484 7 1 0 1.240800 -0.142501 0.630436 8 1 0 1.857673 -1.119391 -1.313849 9 1 0 2.532003 -0.134911 -2.604817 10 1 0 4.081929 -1.873132 -2.212386 11 1 0 4.827552 -0.407485 -1.583672 12 1 0 3.507309 -2.674848 0.058913 13 6 0 4.709424 -2.117533 2.324822 14 1 0 4.109212 -3.025717 2.240221 15 1 0 5.690609 -2.373212 2.741051 16 1 0 4.230232 -1.470557 3.067181 17 6 0 5.679727 -0.146157 1.064106 18 1 0 5.187453 0.603722 1.692028 19 1 0 6.649570 -0.346650 1.532517 20 1 0 5.843270 0.309679 0.087931 21 6 0 3.248075 2.040313 -1.194773 22 1 0 2.787723 2.399181 -2.122280 23 1 0 3.244383 2.866573 -0.484519 24 1 0 4.294424 1.818047 -1.434482 25 6 0 1.454633 1.899875 1.379331 26 1 0 1.720038 1.562477 2.389877 27 1 0 2.067334 2.782708 1.181161 28 6 0 -0.039564 2.294520 1.400449 29 1 0 -0.636358 1.402446 1.609084 30 1 0 -0.192660 2.971057 2.250336 31 6 0 -1.333723 2.424250 -0.759915 32 1 0 -1.625473 3.042107 -1.610044 33 6 0 -0.518024 2.984135 0.146857 34 6 0 -0.041198 4.401248 -0.027244 35 1 0 1.052528 4.466132 -0.052013 36 1 0 -0.420177 4.843181 -0.950855 37 1 0 -0.371665 5.028943 0.808480 38 6 0 -1.946679 1.056659 -0.750927 39 1 0 -1.542508 0.436720 0.054231 40 7 0 6.625980 -3.345900 -0.685319 41 1 0 6.250745 -4.049689 -1.321363 42 1 0 7.284489 -2.755176 -1.193109 43 1 0 7.114409 -3.812787 0.078801 44 1 0 5.816748 -2.740345 -0.293302 45 1 0 -1.688114 0.551455 -1.690163 46 6 0 -3.481044 1.116206 -0.614329 47 1 0 -3.729827 1.623795 0.322331 48 1 0 -3.880444 1.740662 -1.424751 49 6 0 -4.151611 -0.234015 -0.656994 50 6 0 -4.092999 -0.951126 -1.976311 51 1 0 -3.071411 -1.267051 -2.214974 52 1 0 -4.731339 -1.833610 -2.015346 53 1 0 -4.410304 -0.279470 -2.780983 54 6 0 -4.759343 -0.709754 0.442369 55 1 0 -4.775908 -0.083723 1.332127 56 6 0 -5.450533 -2.017090 0.584702 57 1 0 -5.159160 -2.521528 1.506755 58 1 0 -5.279035 -2.691213 -0.251761 59 17 0 -7.250346 -1.811630 0.709259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2947620 0.0786008 0.0690355 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.6026029989 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000012 0.000015 0.000058 Rot= 1.000000 -0.000131 0.000052 0.000043 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) = -1298.95889524 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 0.10476695D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019029 0.000007905 -0.000054355 2 6 0.000013117 0.000006827 -0.000023092 3 6 -0.000016202 -0.000002751 0.000027088 4 6 -0.000005335 -0.000004910 0.000001541 5 6 0.000000651 0.000009532 0.000003555 6 6 -0.000003518 0.000030070 -0.000001199 7 1 -0.000000881 -0.000000653 -0.000001257 8 1 0.000013930 0.000006983 -0.000003141 9 1 0.000004483 -0.000006313 0.000017015 10 1 0.000005712 -0.000009046 -0.000006190 11 1 -0.000011731 -0.000007799 0.000000429 12 1 0.000011727 0.000005658 0.000008631 13 6 0.000037973 -0.000056270 0.000024200 14 1 0.000003087 0.000003945 0.000003336 15 1 -0.000038358 0.000002266 -0.000005622 16 1 -0.000012556 0.000020502 0.000033136 17 6 0.000010011 -0.000020613 -0.000015449 18 1 -0.000012416 0.000013964 0.000012635 19 1 0.000000293 -0.000003678 0.000002839 20 1 0.000003905 0.000005215 -0.000009491 21 6 0.000026541 0.000031536 0.000038290 22 1 0.000016066 -0.000003341 -0.000004454 23 1 0.000004841 -0.000039714 -0.000040605 24 1 -0.000053002 0.000012765 0.000012045 25 6 -0.000000135 -0.000005754 -0.000004740 26 1 0.000000679 -0.000000126 0.000003968 27 1 0.000000609 0.000000185 -0.000001930 28 6 -0.000002347 -0.000008496 0.000001876 29 1 0.000003899 0.000006592 -0.000001172 30 1 0.000000048 -0.000002190 0.000001151 31 6 0.000005043 0.000000978 0.000002560 32 1 -0.000000729 0.000000947 0.000001367 33 6 -0.000001053 -0.000002330 -0.000004776 34 6 0.000004251 0.000007115 -0.000006676 35 1 -0.000013439 0.000000108 -0.000002885 36 1 0.000006571 -0.000004165 0.000015757 37 1 0.000004557 -0.000005988 -0.000007230 38 6 0.000003825 0.000000501 -0.000001611 39 1 -0.000001792 0.000002813 -0.000003632 40 7 0.000001682 0.000005304 0.000004697 41 1 -0.000011719 -0.000011415 -0.000005688 42 1 0.000030285 0.000010821 -0.000021805 43 1 -0.000007667 0.000002892 0.000014386 44 1 0.000000001 -0.000006832 -0.000003630 45 1 -0.000001824 0.000003664 0.000002874 46 6 -0.000003425 0.000000547 -0.000001574 47 1 -0.000000349 -0.000003553 -0.000004377 48 1 0.000001536 -0.000003752 0.000007057 49 6 -0.000000101 -0.000000981 -0.000005780 50 6 0.000000222 0.000002372 -0.000005542 51 1 -0.000010554 0.000005238 0.000000706 52 1 0.000008899 0.000014414 0.000002952 53 1 0.000006113 -0.000013660 0.000017185 54 6 -0.000002904 -0.000006114 0.000004323 55 1 -0.000001381 -0.000009517 -0.000010419 56 6 0.000007557 -0.000015622 0.000002164 57 1 -0.000011685 0.000012112 -0.000026397 58 1 -0.000003793 0.000023372 0.000024492 59 17 0.000009812 -0.000001557 -0.000007531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056270 RMS 0.000013931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17173 NET REACTION COORDINATE UP TO THIS POINT = 22.53244 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.828000 -1.381845 1.019682 2 6 0 1.751778 0.795011 0.412453 3 6 0 2.518212 0.825666 -0.688893 4 6 0 2.654485 -0.406855 -1.549190 5 6 0 4.020573 -1.125602 -1.409970 6 6 0 4.156305 -1.806547 -0.077823 7 1 0 1.240693 -0.144273 0.630867 8 1 0 1.857918 -1.120042 -1.313935 9 1 0 2.531906 -0.134655 -2.604349 10 1 0 4.082488 -1.872665 -2.212748 11 1 0 4.827448 -0.406985 -1.583405 12 1 0 3.508000 -2.675529 0.058139 13 6 0 4.708544 -2.118612 2.324691 14 1 0 4.108481 -3.026827 2.239450 15 1 0 5.689464 -2.374235 2.741361 16 1 0 4.228856 -1.471999 3.067216 17 6 0 5.678913 -0.146452 1.064913 18 1 0 5.186044 0.603185 1.692646 19 1 0 6.648482 -0.346760 1.533874 20 1 0 5.842985 0.309572 0.088939 21 6 0 3.247589 2.039928 -1.192982 22 1 0 2.787335 2.399322 -2.120385 23 1 0 3.243917 2.865730 -0.482308 24 1 0 4.293812 1.817856 -1.432883 25 6 0 1.454391 1.897712 1.380973 26 1 0 1.719113 1.559489 2.391433 27 1 0 2.067583 2.780418 1.183716 28 6 0 -0.039624 2.293007 1.401545 29 1 0 -0.636900 1.401121 1.609516 30 1 0 -0.192845 2.969239 2.251657 31 6 0 -1.332673 2.424141 -0.759371 32 1 0 -1.623816 3.042438 -1.609395 33 6 0 -0.517140 2.983336 0.147968 34 6 0 -0.039498 4.400258 -0.025462 35 1 0 1.054249 4.464512 -0.050299 36 1 0 -0.418251 4.842872 -0.948812 37 1 0 -0.369523 5.027740 0.810597 38 6 0 -1.946139 1.056773 -0.751101 39 1 0 -1.542098 0.436232 0.053659 40 7 0 6.627715 -3.344319 -0.686087 41 1 0 6.252846 -4.049018 -1.321399 42 1 0 7.285789 -2.753592 -1.194563 43 1 0 7.116517 -3.810137 0.078497 44 1 0 5.818012 -2.739299 -0.294363 45 1 0 -1.687841 0.552020 -1.690649 46 6 0 -3.480463 1.116734 -0.614318 47 1 0 -3.729038 1.624096 0.322515 48 1 0 -3.879768 1.741553 -1.424498 49 6 0 -4.151406 -0.233271 -0.657364 50 6 0 -4.092218 -0.950417 -1.976626 51 1 0 -3.070774 -1.267431 -2.214297 52 1 0 -4.731450 -1.832173 -2.016287 53 1 0 -4.408013 -0.278456 -2.781554 54 6 0 -4.759972 -0.708842 0.441616 55 1 0 -4.776897 -0.082879 1.331396 56 6 0 -5.451716 -2.015914 0.583358 57 1 0 -5.161248 -2.520554 1.505514 58 1 0 -5.279800 -2.689936 -0.253020 59 17 0 -7.251529 -1.809895 0.706551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949294 0.0785930 0.0690381 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.6857925359 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000038 -0.000015 0.000017 Rot= 1.000000 -0.000215 0.000091 0.000060 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) = -1298.95889541 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10481635D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001665 -0.000007769 0.000002225 2 6 -0.000010097 -0.000004490 0.000017558 3 6 0.000014414 -0.000001435 -0.000020048 4 6 0.000000562 0.000006473 -0.000001881 5 6 -0.000001898 -0.000001124 -0.000004794 6 6 0.000014373 -0.000022922 0.000015478 7 1 -0.000003170 0.000000406 0.000003183 8 1 -0.000003033 0.000000262 0.000001700 9 1 -0.000002428 0.000002301 -0.000000456 10 1 -0.000005147 0.000000918 0.000000110 11 1 0.000007254 0.000005321 0.000002490 12 1 -0.000015242 -0.000004538 -0.000008216 13 6 -0.000025948 0.000033046 0.000012847 14 1 0.000007116 -0.000001072 0.000000225 15 1 0.000011903 -0.000014080 -0.000001428 16 1 0.000012171 -0.000011391 -0.000030776 17 6 -0.000004404 -0.000015565 0.000008975 18 1 -0.000011240 0.000021028 0.000013793 19 1 0.000023612 -0.000007399 0.000016669 20 1 -0.000000320 0.000011150 -0.000026384 21 6 -0.000026714 0.000016812 -0.000024248 22 1 0.000009055 -0.000010296 0.000026739 23 1 -0.000002954 -0.000006305 -0.000009559 24 1 0.000025474 -0.000001373 0.000004669 25 6 0.000002325 -0.000000362 0.000003861 26 1 0.000000227 0.000002722 -0.000004789 27 1 -0.000001452 -0.000001938 0.000001438 28 6 -0.000003450 0.000004290 -0.000002598 29 1 -0.000002331 -0.000000548 -0.000001700 30 1 -0.000000096 -0.000000181 -0.000003398 31 6 -0.000000394 0.000000371 -0.000000558 32 1 0.000000518 -0.000002844 0.000003737 33 6 0.000000521 0.000000581 0.000004962 34 6 -0.000001609 0.000002237 0.000010836 35 1 -0.000002631 -0.000000666 0.000000166 36 1 -0.000001155 -0.000000694 0.000002703 37 1 0.000004100 -0.000005322 -0.000008627 38 6 0.000002577 0.000000471 -0.000001038 39 1 -0.000001026 0.000003515 -0.000004173 40 7 0.000010122 -0.000011886 -0.000003159 41 1 0.000009159 0.000005954 0.000009377 42 1 -0.000013485 -0.000010677 0.000011479 43 1 -0.000010758 0.000013184 -0.000018227 44 1 0.000002154 0.000007379 0.000004142 45 1 -0.000001179 0.000003500 0.000002982 46 6 -0.000001025 0.000000314 0.000001763 47 1 0.000000952 -0.000002297 -0.000000999 48 1 -0.000000251 -0.000001023 0.000001497 49 6 -0.000003022 -0.000001389 0.000005990 50 6 0.000000196 0.000006479 0.000015690 51 1 0.000012155 -0.000000968 -0.000000958 52 1 -0.000007393 -0.000010694 0.000001105 53 1 -0.000004547 0.000009906 -0.000012263 54 6 0.000004231 0.000007720 -0.000005859 55 1 0.000000675 -0.000000846 -0.000003941 56 6 -0.000005228 0.000003859 -0.000004134 57 1 0.000002455 -0.000002463 0.000008033 58 1 0.000000588 -0.000007944 -0.000005787 59 17 -0.000003599 0.000002305 -0.000006425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033046 RMS 0.000009426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06492 NET REACTION COORDINATE UP TO THIS POINT = 22.59736 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.827926 -1.383438 1.020075 2 6 0 1.751911 0.794436 0.412742 3 6 0 2.519285 0.825981 -0.688000 4 6 0 2.655977 -0.405757 -1.549350 5 6 0 4.021825 -1.124921 -1.409754 6 6 0 4.156530 -1.807009 -0.078060 7 1 0 1.240434 -0.144955 0.629872 8 1 0 1.859050 -1.118994 -1.315369 9 1 0 2.534246 -0.132532 -2.604362 10 1 0 4.084074 -1.871313 -2.213120 11 1 0 4.829011 -0.406344 -1.581999 12 1 0 3.507476 -2.675615 0.056818 13 6 0 4.707476 -2.121067 2.324402 14 1 0 4.106975 -3.028875 2.238192 15 1 0 5.688148 -2.377632 2.741264 16 1 0 4.227844 -1.474746 3.067065 17 6 0 5.679471 -0.148515 1.066818 18 1 0 5.186694 0.600821 1.695079 19 1 0 6.648765 -0.349813 1.536100 20 1 0 5.844191 0.308402 0.091310 21 6 0 3.249251 2.040598 -1.190427 22 1 0 2.789818 2.400789 -2.117910 23 1 0 3.244924 2.865809 -0.479000 24 1 0 4.295806 1.818674 -1.429474 25 6 0 1.454010 1.896232 1.382158 26 1 0 1.718283 1.557043 2.392406 27 1 0 2.067270 2.779148 1.186051 28 6 0 -0.040027 2.291449 1.402462 29 1 0 -0.637387 1.399328 1.609245 30 1 0 -0.193643 2.966799 2.253202 31 6 0 -1.332428 2.424907 -0.758670 32 1 0 -1.623314 3.044086 -1.608130 33 6 0 -0.517048 2.983087 0.149435 34 6 0 -0.039124 4.400091 -0.022461 35 1 0 1.054644 4.464105 -0.047347 36 1 0 -0.417890 4.843796 -0.945301 37 1 0 -0.368912 5.026741 0.814314 38 6 0 -1.946083 1.057617 -0.751858 39 1 0 -1.541653 0.435972 0.051865 40 7 0 6.627215 -3.345557 -0.685873 41 1 0 6.251973 -4.051731 -1.319402 42 1 0 7.283831 -2.754980 -1.196477 43 1 0 7.117840 -3.809566 0.078679 44 1 0 5.817626 -2.740446 -0.293930 45 1 0 -1.688395 0.554059 -1.692218 46 6 0 -3.480319 1.117649 -0.614124 47 1 0 -3.728306 1.624099 0.323366 48 1 0 -3.879996 1.743346 -1.423461 49 6 0 -4.151518 -0.232183 -0.658223 50 6 0 -4.091523 -0.948824 -1.977739 51 1 0 -3.070362 -1.268370 -2.213482 52 1 0 -4.732953 -1.828967 -2.019031 53 1 0 -4.403995 -0.275695 -2.783050 54 6 0 -4.760897 -0.708149 0.440126 55 1 0 -4.778188 -0.082655 1.330231 56 6 0 -5.453032 -2.015155 0.580760 57 1 0 -5.162842 -2.520570 1.502593 58 1 0 -5.281173 -2.688611 -0.256092 59 17 0 -7.252787 -1.808725 0.703852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949476 0.0785790 0.0690274 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.6292964084 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.54D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000028 -0.000014 0.000006 Rot= 1.000000 -0.000308 0.000134 0.000094 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95889554 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10476770D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009304 0.000005432 -0.000022894 2 6 0.000020848 -0.000001810 -0.000026915 3 6 -0.000023483 -0.000000749 0.000025445 4 6 -0.000005460 0.000000443 0.000001489 5 6 0.000004427 0.000006684 0.000002182 6 6 -0.000008436 0.000023152 -0.000008447 7 1 0.000006968 0.000008926 -0.000003760 8 1 0.000009457 0.000006035 -0.000001428 9 1 0.000001885 -0.000002779 0.000011140 10 1 0.000001486 -0.000004363 -0.000003096 11 1 -0.000003367 -0.000001556 -0.000001885 12 1 0.000007304 -0.000006635 0.000009178 13 6 0.000038251 -0.000034857 0.000013865 14 1 -0.000003324 -0.000012330 0.000004157 15 1 -0.000031824 0.000002321 -0.000006706 16 1 -0.000009177 0.000018991 0.000025374 17 6 0.000013709 0.000005588 -0.000001549 18 1 0.000002490 -0.000006376 -0.000005223 19 1 -0.000016465 0.000006298 -0.000011120 20 1 0.000002574 -0.000006888 0.000007788 21 6 0.000019181 0.000019621 0.000014169 22 1 0.000016885 -0.000007660 0.000016061 23 1 0.000000248 -0.000025945 -0.000031679 24 1 -0.000040237 0.000010514 0.000010850 25 6 0.000005385 -0.000003686 -0.000003543 26 1 0.000001476 0.000001224 -0.000000319 27 1 -0.000002159 -0.000002844 -0.000000087 28 6 -0.000003327 -0.000004909 0.000001514 29 1 0.000003987 0.000005595 -0.000001697 30 1 -0.000000090 -0.000000942 -0.000000956 31 6 0.000003874 0.000001027 0.000003382 32 1 -0.000000173 0.000000163 0.000001392 33 6 -0.000004830 -0.000003399 -0.000002139 34 6 -0.000000429 0.000008178 -0.000001505 35 1 -0.000007266 0.000001994 -0.000001244 36 1 0.000005555 -0.000003605 0.000010837 37 1 0.000002850 -0.000006209 -0.000008182 38 6 0.000001945 -0.000002210 -0.000000436 39 1 -0.000004243 0.000003918 -0.000005872 40 7 0.000039843 -0.000010320 -0.000032843 41 1 0.000022205 0.000035275 0.000039005 42 1 -0.000025347 -0.000039322 0.000021238 43 1 -0.000028747 0.000022289 -0.000034454 44 1 -0.000000686 -0.000010958 0.000000107 45 1 -0.000002483 0.000005294 0.000006582 46 6 -0.000002046 0.000002700 0.000000743 47 1 0.000000855 -0.000004526 -0.000005793 48 1 0.000002762 -0.000003239 0.000005853 49 6 -0.000001944 0.000001533 0.000001534 50 6 0.000003540 -0.000003071 -0.000012207 51 1 -0.000018154 0.000006379 0.000002102 52 1 0.000011019 0.000011101 0.000000512 53 1 0.000004056 -0.000012721 0.000013314 54 6 -0.000001553 -0.000000197 0.000000206 55 1 -0.000000580 -0.000004095 -0.000004568 56 6 0.000001506 0.000008262 0.000000094 57 1 0.000002330 -0.000000517 0.000002734 58 1 0.000003310 -0.000004032 -0.000005279 59 17 -0.000007079 0.000003816 -0.000007022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040237 RMS 0.000012844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07628 NET REACTION COORDINATE UP TO THIS POINT = 22.67364 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.827373 -1.384934 1.020571 2 6 0 1.752512 0.794704 0.413120 3 6 0 2.520285 0.826575 -0.687264 4 6 0 2.656962 -0.404762 -1.549174 5 6 0 4.022543 -1.124403 -1.409479 6 6 0 4.156470 -1.807505 -0.078241 7 1 0 1.240749 -0.144655 0.629592 8 1 0 1.859769 -1.117891 -1.315858 9 1 0 2.535697 -0.130953 -2.604073 10 1 0 4.084945 -1.870251 -2.213342 11 1 0 4.830002 -0.405937 -1.580879 12 1 0 3.507401 -2.676257 0.055674 13 6 0 4.706210 -2.123732 2.324282 14 1 0 4.105555 -3.031393 2.236976 15 1 0 5.686562 -2.380802 2.741469 16 1 0 4.226319 -1.477935 3.067344 17 6 0 5.679105 -0.150179 1.068653 18 1 0 5.186222 0.598743 1.697277 19 1 0 6.648157 -0.351987 1.538125 20 1 0 5.844321 0.307433 0.093571 21 6 0 3.250833 2.041211 -1.188752 22 1 0 2.792024 2.401986 -2.116295 23 1 0 3.246504 2.866073 -0.477031 24 1 0 4.297328 1.819060 -1.427423 25 6 0 1.454417 1.896125 1.382885 26 1 0 1.718624 1.556648 2.393057 27 1 0 2.067586 2.779175 1.187140 28 6 0 -0.039683 2.291142 1.403133 29 1 0 -0.636923 1.398906 1.609710 30 1 0 -0.193459 2.966327 2.253980 31 6 0 -1.332308 2.424968 -0.757865 32 1 0 -1.623127 3.044283 -1.607248 33 6 0 -0.516725 2.982919 0.150192 34 6 0 -0.038626 4.399875 -0.021628 35 1 0 1.055122 4.463828 -0.046228 36 1 0 -0.417091 4.843609 -0.944533 37 1 0 -0.368581 5.026527 0.815029 38 6 0 -1.946214 1.057794 -0.751199 39 1 0 -1.542385 0.436190 0.052821 40 7 0 6.627454 -3.345829 -0.686343 41 1 0 6.252842 -4.049416 -1.322874 42 1 0 7.286268 -2.754902 -1.193366 43 1 0 7.115254 -3.812902 0.077973 44 1 0 5.817743 -2.740881 -0.294528 45 1 0 -1.688060 0.554097 -1.691325 46 6 0 -3.480516 1.118043 -0.614372 47 1 0 -3.728954 1.624511 0.322960 48 1 0 -3.879613 1.743803 -1.423913 49 6 0 -4.151920 -0.231687 -0.658798 50 6 0 -4.092394 -0.947815 -1.978589 51 1 0 -3.070946 -1.264842 -2.216142 52 1 0 -4.731782 -1.829401 -2.019179 53 1 0 -4.407749 -0.275169 -2.783118 54 6 0 -4.761252 -0.707870 0.439485 55 1 0 -4.778376 -0.082589 1.329731 56 6 0 -5.453668 -2.014743 0.579850 57 1 0 -5.164253 -2.519995 1.502050 58 1 0 -5.281248 -2.688436 -0.256756 59 17 0 -7.253553 -1.807995 0.701470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949411 0.0785688 0.0690185 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.5787173245 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000010 -0.000007 0.000011 Rot= 1.000000 -0.000199 0.000091 0.000064 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) = -1298.95889563 A.U. after 8 cycles NFock= 8 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 0.10512488D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010983 -0.000012469 0.000013629 2 6 -0.000010481 0.000002219 0.000014391 3 6 0.000010143 0.000002446 -0.000011338 4 6 0.000003973 0.000002299 -0.000001392 5 6 -0.000001710 0.000006069 -0.000002469 6 6 0.000001250 -0.000008188 0.000003112 7 1 -0.000003551 -0.000003873 0.000002960 8 1 -0.000000525 -0.000000076 0.000000558 9 1 -0.000000565 -0.000000644 0.000001849 10 1 -0.000000027 -0.000002171 -0.000002519 11 1 -0.000000811 0.000000054 0.000000160 12 1 -0.000001789 0.000003551 -0.000002535 13 6 -0.000021677 0.000007828 -0.000000474 14 1 0.000014223 0.000016218 0.000007011 15 1 -0.000001325 -0.000004453 -0.000009898 16 1 0.000004045 -0.000008605 -0.000012281 17 6 -0.000002390 -0.000009560 -0.000002489 18 1 -0.000004649 0.000006257 0.000003356 19 1 0.000003807 -0.000001520 0.000004091 20 1 -0.000001025 -0.000000078 -0.000002168 21 6 -0.000013834 0.000001001 -0.000013092 22 1 0.000004119 -0.000004635 0.000005996 23 1 -0.000005672 0.000005345 0.000005125 24 1 0.000019705 -0.000002318 0.000000304 25 6 -0.000002684 -0.000001824 0.000000071 26 1 -0.000001089 0.000000558 -0.000000519 27 1 0.000000286 -0.000000225 -0.000001118 28 6 0.000001863 -0.000000485 0.000002577 29 1 0.000000104 0.000000038 0.000000458 30 1 0.000000350 -0.000001359 -0.000001460 31 6 -0.000001781 0.000000369 0.000001056 32 1 -0.000000597 0.000000371 -0.000000656 33 6 0.000002049 -0.000000212 0.000002255 34 6 -0.000000964 -0.000010551 0.000002350 35 1 0.000010675 -0.000000862 -0.000001617 36 1 -0.000007119 0.000003673 -0.000010438 37 1 -0.000003610 0.000009042 0.000011790 38 6 -0.000001388 0.000005564 0.000001397 39 1 0.000004844 -0.000004676 0.000006157 40 7 -0.000050875 0.000010906 0.000031827 41 1 -0.000029727 -0.000051513 -0.000044122 42 1 0.000054128 0.000059028 -0.000042913 43 1 0.000030311 -0.000027250 0.000053332 44 1 -0.000003299 0.000009759 0.000003739 45 1 0.000002460 -0.000004919 -0.000008697 46 6 0.000000569 -0.000004450 -0.000000708 47 1 -0.000002460 0.000004820 0.000008188 48 1 -0.000004230 0.000003641 -0.000004888 49 6 0.000002328 -0.000000345 -0.000002813 50 6 -0.000003700 0.000011679 0.000014404 51 1 0.000023054 -0.000004514 -0.000001687 52 1 -0.000013028 -0.000015678 0.000001805 53 1 -0.000006112 0.000012264 -0.000012600 54 6 0.000001134 -0.000000418 -0.000001914 55 1 -0.000000314 0.000000784 0.000000618 56 6 -0.000000163 -0.000017885 -0.000003218 57 1 -0.000008578 0.000008155 -0.000016857 58 1 -0.000006514 0.000014617 0.000019309 59 17 0.000011859 -0.000002801 -0.000006997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059028 RMS 0.000013068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.05693 NET REACTION COORDINATE UP TO THIS POINT = 22.73057 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.827145 -1.386097 1.020905 2 6 0 1.752643 0.794666 0.413432 3 6 0 2.521014 0.827008 -0.686554 4 6 0 2.657848 -0.403851 -1.549128 5 6 0 4.023248 -1.123795 -1.409285 6 6 0 4.156493 -1.807768 -0.078413 7 1 0 1.240544 -0.144708 0.629108 8 1 0 1.860428 -1.116979 -1.316561 9 1 0 2.537060 -0.129404 -2.603918 10 1 0 4.085891 -1.869146 -2.213599 11 1 0 4.830891 -0.405340 -1.579877 12 1 0 3.507098 -2.676394 0.054706 13 6 0 4.705349 -2.125634 2.324107 14 1 0 4.104556 -3.033072 2.236128 15 1 0 5.685536 -2.383211 2.741379 16 1 0 4.225386 -1.480210 3.067394 17 6 0 5.679098 -0.151549 1.070063 18 1 0 5.186092 0.597088 1.698929 19 1 0 6.647917 -0.353803 1.539804 20 1 0 5.844792 0.306607 0.095335 21 6 0 3.252088 2.041785 -1.186968 22 1 0 2.793906 2.403101 -2.114627 23 1 0 3.247343 2.866302 -0.474765 24 1 0 4.298771 1.819631 -1.425051 25 6 0 1.454353 1.895588 1.383703 26 1 0 1.718264 1.555560 2.393769 27 1 0 2.067638 2.778698 1.188586 28 6 0 -0.039709 2.290697 1.403790 29 1 0 -0.637031 1.398452 1.610091 30 1 0 -0.193571 2.965709 2.254755 31 6 0 -1.332038 2.425012 -0.757351 32 1 0 -1.622675 3.044481 -1.606694 33 6 0 -0.516519 2.982748 0.150905 34 6 0 -0.038220 4.399673 -0.020694 35 1 0 1.055565 4.463429 -0.045578 36 1 0 -0.416870 4.843656 -0.943446 37 1 0 -0.367861 5.026237 0.816207 38 6 0 -1.946108 1.057903 -0.750982 39 1 0 -1.542581 0.436159 0.053115 40 7 0 6.627233 -3.346365 -0.686495 41 1 0 6.252264 -4.051401 -1.321413 42 1 0 7.284613 -2.755372 -1.195583 43 1 0 7.116880 -3.811758 0.077818 44 1 0 5.817552 -2.741549 -0.294393 45 1 0 -1.687767 0.554227 -1.691100 46 6 0 -3.480443 1.118406 -0.614574 47 1 0 -3.729067 1.624750 0.322804 48 1 0 -3.879208 1.744406 -1.424125 49 6 0 -4.152070 -0.231196 -0.659509 50 6 0 -4.092207 -0.947063 -1.979448 51 1 0 -3.070791 -1.264809 -2.216381 52 1 0 -4.732234 -1.828199 -2.020641 53 1 0 -4.406552 -0.273987 -2.784062 54 6 0 -4.761830 -0.707522 0.438479 55 1 0 -4.779108 -0.082457 1.328889 56 6 0 -5.454531 -2.014310 0.578291 57 1 0 -5.165278 -2.520013 1.500253 58 1 0 -5.282242 -2.687654 -0.258561 59 17 0 -7.254326 -1.807269 0.699932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949454 0.0785605 0.0690120 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.5433363852 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000017 -0.000008 -0.000006 Rot= 1.000000 -0.000173 0.000083 0.000055 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) = -1298.95889574 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10540489D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007302 -0.000003065 -0.000004331 2 6 0.000006142 -0.000001296 -0.000006627 3 6 -0.000003202 -0.000000594 0.000005917 4 6 -0.000000655 0.000001602 0.000000673 5 6 0.000002826 0.000001058 -0.000000421 6 6 -0.000000384 -0.000000785 0.000004917 7 1 0.000001860 0.000003129 -0.000000860 8 1 0.000002015 0.000001352 0.000000034 9 1 0.000000430 -0.000000765 0.000003424 10 1 -0.000000449 -0.000000898 0.000000725 11 1 -0.000001329 -0.000001911 0.000000513 12 1 -0.000000509 -0.000000808 -0.000000727 13 6 0.000011848 0.000008244 0.000000055 14 1 -0.000007368 -0.000013796 -0.000003663 15 1 -0.000005834 -0.000001217 -0.000002247 16 1 0.000000371 0.000007561 0.000003263 17 6 -0.000000887 -0.000008848 0.000002840 18 1 -0.000005058 0.000006883 0.000004191 19 1 0.000008434 -0.000002736 0.000006206 20 1 0.000001289 0.000004289 -0.000010731 21 6 -0.000000464 0.000020542 0.000006709 22 1 0.000011708 -0.000007435 0.000012541 23 1 0.000001129 -0.000019926 -0.000022679 24 1 -0.000014525 0.000004890 0.000007682 25 6 0.000002204 -0.000000263 0.000000388 26 1 0.000000318 0.000001086 -0.000001049 27 1 -0.000000624 -0.000000755 0.000000015 28 6 -0.000002604 0.000000482 -0.000002030 29 1 -0.000000612 0.000001083 -0.000000676 30 1 -0.000000538 -0.000000158 -0.000000361 31 6 0.000002439 0.000000858 0.000002102 32 1 0.000000584 -0.000001908 0.000003565 33 6 -0.000000999 -0.000001053 -0.000000488 34 6 0.000000641 0.000005643 0.000002015 35 1 -0.000009751 -0.000000435 -0.000000464 36 1 0.000003932 -0.000003073 0.000010776 37 1 0.000004222 -0.000007588 -0.000009577 38 6 0.000003162 -0.000000492 -0.000000211 39 1 -0.000002988 0.000004160 -0.000005846 40 7 0.000027036 -0.000015644 -0.000023130 41 1 0.000015179 0.000020660 0.000024667 42 1 -0.000015045 -0.000022548 0.000013140 43 1 -0.000018851 0.000016152 -0.000022520 44 1 -0.000004090 0.000001068 0.000004404 45 1 -0.000001763 0.000004659 0.000005023 46 6 -0.000003079 0.000002703 -0.000000955 47 1 0.000001038 -0.000004347 -0.000005039 48 1 0.000002402 -0.000003373 0.000006037 49 6 -0.000002381 -0.000001163 0.000000175 50 6 0.000001529 0.000005939 0.000001235 51 1 -0.000003851 0.000003491 0.000001171 52 1 0.000000608 0.000001242 0.000001465 53 1 0.000002232 -0.000004529 0.000005807 54 6 0.000001684 0.000003356 -0.000003011 55 1 0.000000013 -0.000003619 -0.000006454 56 6 -0.000000267 0.000005789 -0.000001583 57 1 0.000002457 -0.000001099 0.000004489 58 1 0.000002686 -0.000004627 -0.000004692 59 17 -0.000007005 0.000002830 -0.000005794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027036 RMS 0.000007253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04618 NET REACTION COORDINATE UP TO THIS POINT = 22.77675 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.826962 -1.387329 1.021543 2 6 0 1.753159 0.793877 0.414092 3 6 0 2.521891 0.826906 -0.685587 4 6 0 2.658978 -0.403404 -1.548916 5 6 0 4.024175 -1.123696 -1.408810 6 6 0 4.156698 -1.808339 -0.078240 7 1 0 1.240958 -0.145614 0.628933 8 1 0 1.861306 -1.116549 -1.317256 9 1 0 2.538821 -0.128240 -2.603597 10 1 0 4.087013 -1.868649 -2.213452 11 1 0 4.832039 -0.405345 -1.578683 12 1 0 3.507010 -2.676831 0.054196 13 6 0 4.704363 -2.127438 2.324310 14 1 0 4.103157 -3.034581 2.235555 15 1 0 5.684276 -2.385610 2.741876 16 1 0 4.224367 -1.482174 3.067757 17 6 0 5.679292 -0.153102 1.071655 18 1 0 5.186194 0.595451 1.700519 19 1 0 6.647786 -0.355884 1.541847 20 1 0 5.845691 0.305371 0.097206 21 6 0 3.253249 2.041948 -1.184898 22 1 0 2.795483 2.403975 -2.112494 23 1 0 3.248460 2.865957 -0.472191 24 1 0 4.299905 1.819762 -1.422799 25 6 0 1.454570 1.894131 1.385040 26 1 0 1.718267 1.553410 2.394926 27 1 0 2.067841 2.777421 1.190691 28 6 0 -0.039528 2.289124 1.405041 29 1 0 -0.636871 1.396645 1.610311 30 1 0 -0.193689 2.963324 2.256601 31 6 0 -1.331558 2.425646 -0.756145 32 1 0 -1.621994 3.045977 -1.604917 33 6 0 -0.516019 2.982374 0.152706 34 6 0 -0.037470 4.399380 -0.017484 35 1 0 1.056302 4.463010 -0.042075 36 1 0 -0.415849 4.844307 -0.939863 37 1 0 -0.367187 5.025171 0.819926 38 6 0 -1.945930 1.058669 -0.751113 39 1 0 -1.542338 0.435956 0.052198 40 7 0 6.627133 -3.347289 -0.686611 41 1 0 6.251857 -4.053592 -1.319872 42 1 0 7.283557 -2.756798 -1.197411 43 1 0 7.117914 -3.811087 0.077907 44 1 0 5.817520 -2.742409 -0.294464 45 1 0 -1.687940 0.555981 -1.691848 46 6 0 -3.480216 1.119359 -0.614289 47 1 0 -3.728558 1.624892 0.323594 48 1 0 -3.879027 1.746173 -1.423184 49 6 0 -4.152143 -0.230040 -0.660348 50 6 0 -4.091075 -0.945569 -1.980434 51 1 0 -3.069924 -1.265800 -2.215159 52 1 0 -4.733204 -1.825097 -2.023328 53 1 0 -4.401939 -0.271481 -2.785531 54 6 0 -4.763111 -0.706613 0.436860 55 1 0 -4.781076 -0.081926 1.327522 56 6 0 -5.456226 -2.013310 0.575444 57 1 0 -5.167660 -2.519640 1.497300 58 1 0 -5.283538 -2.686206 -0.261716 59 17 0 -7.256068 -1.805887 0.696078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950015 0.0785442 0.0690012 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.5091609239 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000042 -0.000012 0.000020 Rot= 1.000000 -0.000308 0.000153 0.000101 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95889588 A.U. after 8 cycles NFock= 8 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 0.10575859D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007392 -0.000005844 0.000006001 2 6 -0.000011122 0.000004898 0.000014041 3 6 0.000008241 0.000002236 -0.000014822 4 6 0.000000273 0.000002549 -0.000000823 5 6 -0.000006645 0.000009126 -0.000003190 6 6 -0.000004103 -0.000000359 -0.000008075 7 1 -0.000005550 -0.000005296 0.000004998 8 1 0.000003451 0.000002755 0.000000027 9 1 -0.000000655 -0.000001472 0.000006877 10 1 -0.000000434 -0.000008933 -0.000011066 11 1 0.000005360 0.000008134 -0.000002035 12 1 -0.000006599 -0.000007820 0.000002103 13 6 -0.000013283 -0.000007995 0.000019783 14 1 0.000015420 0.000007062 0.000009747 15 1 -0.000011475 -0.000006886 -0.000006512 16 1 0.000004850 -0.000002969 -0.000009827 17 6 0.000007797 -0.000010908 -0.000000866 18 1 -0.000009015 0.000014877 0.000012159 19 1 0.000004741 -0.000000788 0.000005197 20 1 0.000002667 0.000007904 -0.000017036 21 6 -0.000018198 0.000004091 -0.000026084 22 1 0.000006968 -0.000009778 0.000018820 23 1 -0.000005429 0.000004687 0.000004990 24 1 0.000025248 -0.000000461 0.000000399 25 6 0.000000309 -0.000003503 -0.000002956 26 1 -0.000000595 0.000001223 0.000000948 27 1 0.000000050 -0.000003089 -0.000001047 28 6 -0.000001663 -0.000004032 0.000003228 29 1 0.000003027 0.000005235 -0.000000769 30 1 -0.000000248 -0.000002059 -0.000000916 31 6 0.000002093 -0.000000331 0.000002345 32 1 -0.000000884 0.000000226 -0.000000765 33 6 -0.000000198 -0.000001063 0.000000361 34 6 -0.000002961 -0.000006779 0.000002161 35 1 0.000007029 -0.000000522 -0.000001806 36 1 -0.000003640 0.000000719 -0.000004316 37 1 -0.000001424 0.000005080 0.000005499 38 6 0.000001966 0.000000777 -0.000000077 39 1 -0.000001442 0.000002535 -0.000002677 40 7 -0.000004267 -0.000012439 0.000016864 41 1 0.000003508 -0.000003229 0.000002022 42 1 0.000005712 0.000009143 -0.000008001 43 1 -0.000003806 0.000000725 -0.000008191 44 1 -0.000000250 0.000007094 -0.000001790 45 1 -0.000000574 0.000002065 0.000002711 46 6 -0.000000334 0.000000448 0.000000241 47 1 0.000000381 -0.000001723 -0.000001976 48 1 0.000001106 -0.000002018 0.000001734 49 6 -0.000003429 -0.000002482 0.000002328 50 6 0.000000188 0.000005646 0.000004852 51 1 -0.000001010 0.000002845 -0.000000373 52 1 0.000000531 -0.000000691 0.000002234 53 1 0.000000186 -0.000001407 0.000001729 54 6 0.000002410 0.000003986 -0.000003364 55 1 0.000000482 -0.000004480 -0.000007800 56 6 -0.000000719 -0.000004546 -0.000001169 57 1 -0.000003473 0.000003301 -0.000005305 58 1 -0.000001896 0.000003949 0.000006197 59 17 0.000003935 0.000000587 -0.000006960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026084 RMS 0.000006629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.08096 NET REACTION COORDINATE UP TO THIS POINT = 22.85771 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.826313 -1.389566 1.022240 2 6 0 1.753065 0.793577 0.415474 3 6 0 2.522328 0.827050 -0.683852 4 6 0 2.659246 -0.402700 -1.547986 5 6 0 4.024221 -1.123439 -1.408163 6 6 0 4.156155 -1.809325 -0.078138 7 1 0 1.240351 -0.145850 0.629476 8 1 0 1.861359 -1.115790 -1.316940 9 1 0 2.539310 -0.126777 -2.602479 10 1 0 4.087118 -1.867703 -2.213477 11 1 0 4.832306 -0.405105 -1.577146 12 1 0 3.506131 -2.677737 0.053328 13 6 0 4.703123 -2.130792 2.324341 14 1 0 4.101744 -3.037699 2.234705 15 1 0 5.682826 -2.389616 2.741945 16 1 0 4.223123 -1.486006 3.068143 17 6 0 5.679037 -0.155628 1.073723 18 1 0 5.186042 0.592497 1.703252 19 1 0 6.647371 -0.359193 1.543954 20 1 0 5.845787 0.303783 0.099730 21 6 0 3.254344 2.042167 -1.182053 22 1 0 2.797280 2.404705 -2.109762 23 1 0 3.249080 2.865830 -0.468888 24 1 0 4.301251 1.819963 -1.419219 25 6 0 1.454534 1.893300 1.387018 26 1 0 1.717791 1.551876 2.396784 27 1 0 2.068170 2.776494 1.193410 28 6 0 -0.039429 2.288778 1.406793 29 1 0 -0.637109 1.396433 1.611609 30 1 0 -0.193577 2.962726 2.258545 31 6 0 -1.330676 2.426323 -0.754788 32 1 0 -1.620666 3.046988 -1.603471 33 6 0 -0.515366 2.982582 0.154554 34 6 0 -0.036437 4.399533 -0.015025 35 1 0 1.057372 4.462893 -0.039338 36 1 0 -0.414492 4.844848 -0.937362 37 1 0 -0.366204 5.025146 0.822520 38 6 0 -1.945289 1.059455 -0.750476 39 1 0 -1.542428 0.436526 0.053022 40 7 0 6.626356 -3.348525 -0.686772 41 1 0 6.251132 -4.053978 -1.321030 42 1 0 7.283252 -2.757668 -1.196611 43 1 0 7.116620 -3.813375 0.077439 44 1 0 5.816791 -2.743709 -0.294399 45 1 0 -1.686660 0.556902 -1.691101 46 6 0 -3.479665 1.120386 -0.614811 47 1 0 -3.728606 1.625658 0.323044 48 1 0 -3.877729 1.747545 -1.423794 49 6 0 -4.151860 -0.228850 -0.661806 50 6 0 -4.090741 -0.943540 -1.982310 51 1 0 -3.069350 -1.262278 -2.217935 52 1 0 -4.731755 -1.823850 -2.025317 53 1 0 -4.403005 -0.269362 -2.786775 54 6 0 -4.763237 -0.705895 0.434963 55 1 0 -4.781313 -0.081672 1.325933 56 6 0 -5.456815 -2.012437 0.572636 57 1 0 -5.169346 -2.518954 1.494747 58 1 0 -5.283420 -2.685284 -0.264444 59 17 0 -7.256761 -1.804555 0.691392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949864 0.0785459 0.0690004 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.5017932857 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000003 -0.000003 0.000018 Rot= 1.000000 -0.000355 0.000183 0.000122 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) = -1298.95889603 A.U. after 8 cycles NFock= 8 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 0.10567810D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013692 -0.000004449 -0.000025101 2 6 0.000004933 -0.000004825 -0.000004345 3 6 -0.000004760 -0.000001687 0.000004306 4 6 0.000001125 0.000000148 0.000001468 5 6 0.000004577 -0.000002415 0.000002535 6 6 0.000012442 0.000008957 0.000018513 7 1 0.000004448 0.000004772 -0.000001845 8 1 -0.000001686 -0.000000858 0.000000502 9 1 0.000000331 0.000000712 -0.000002641 10 1 -0.000000221 0.000002713 0.000004653 11 1 -0.000000296 -0.000002815 -0.000000128 12 1 0.000002101 0.000002055 0.000001081 13 6 0.000001237 -0.000001434 -0.000008205 14 1 -0.000001579 -0.000003645 0.000000576 15 1 0.000001766 -0.000003818 -0.000000700 16 1 -0.000005650 0.000007384 0.000010400 17 6 0.000001511 0.000001229 -0.000001003 18 1 0.000001379 -0.000005634 -0.000004697 19 1 -0.000004476 0.000003463 -0.000003700 20 1 -0.000000093 -0.000006613 0.000007535 21 6 0.000017344 0.000008195 0.000014278 22 1 0.000010128 -0.000002677 0.000000385 23 1 0.000001427 -0.000012993 -0.000017486 24 1 -0.000030113 0.000007496 0.000007141 25 6 0.000001457 -0.000000015 0.000002642 26 1 0.000000340 0.000000511 -0.000000562 27 1 -0.000000375 0.000000539 0.000000344 28 6 -0.000001665 0.000000599 -0.000001387 29 1 -0.000000640 -0.000001076 -0.000000415 30 1 -0.000000965 0.000001415 0.000001169 31 6 0.000000432 0.000000966 0.000001541 32 1 -0.000000053 -0.000000383 0.000000900 33 6 -0.000001033 -0.000000786 0.000000798 34 6 0.000000412 0.000001346 0.000002706 35 1 -0.000002489 0.000000018 -0.000000896 36 1 0.000000221 -0.000000711 0.000002673 37 1 0.000001687 -0.000002198 -0.000002435 38 6 -0.000000010 0.000001934 0.000000320 39 1 0.000000202 -0.000000201 0.000000255 40 7 0.000016241 0.000003559 -0.000013750 41 1 0.000005663 0.000004462 0.000008622 42 1 -0.000009458 -0.000012427 0.000005901 43 1 -0.000007066 0.000003954 -0.000005433 44 1 -0.000001716 -0.000000683 0.000002483 45 1 0.000000234 -0.000000256 -0.000001545 46 6 0.000000893 -0.000000381 0.000000134 47 1 -0.000000907 0.000001447 0.000002518 48 1 -0.000001210 0.000001335 -0.000001249 49 6 0.000001322 0.000001469 0.000000695 50 6 0.000001632 0.000005322 0.000006274 51 1 0.000007949 -0.000000865 0.000000182 52 1 -0.000006338 -0.000009590 0.000000357 53 1 -0.000004011 0.000005517 -0.000006950 54 6 0.000000845 0.000001637 -0.000001169 55 1 -0.000000408 0.000000525 -0.000000809 56 6 -0.000000671 -0.000016983 -0.000002204 57 1 -0.000007437 0.000007143 -0.000015280 58 1 -0.000006288 0.000012522 0.000016805 59 17 0.000011025 -0.000002928 -0.000006756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030113 RMS 0.000006319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09068 NET REACTION COORDINATE UP TO THIS POINT = 22.94839 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.825798 -1.391467 1.023194 2 6 0 1.753614 0.792738 0.416027 3 6 0 2.523950 0.827311 -0.682527 4 6 0 2.661433 -0.401463 -1.547994 5 6 0 4.026088 -1.122727 -1.407603 6 6 0 4.156605 -1.809945 -0.078172 7 1 0 1.240493 -0.146827 0.628423 8 1 0 1.863097 -1.114620 -1.318628 9 1 0 2.542684 -0.124259 -2.602309 10 1 0 4.089527 -1.866192 -2.213574 11 1 0 4.834540 -0.404478 -1.575128 12 1 0 3.506189 -2.678257 0.051842 13 6 0 4.701134 -2.133994 2.324420 14 1 0 4.099480 -3.040561 2.233220 15 1 0 5.680399 -2.393649 2.742657 16 1 0 4.220642 -1.489871 3.068533 17 6 0 5.678820 -0.157858 1.076699 18 1 0 5.185382 0.589786 1.706410 19 1 0 6.646618 -0.362093 1.547701 20 1 0 5.846704 0.302390 0.103333 21 6 0 3.256833 2.042811 -1.178541 22 1 0 2.800783 2.406731 -2.106271 23 1 0 3.251369 2.865585 -0.464375 24 1 0 4.303737 1.820466 -1.415165 25 6 0 1.454425 1.891377 1.388634 26 1 0 1.717022 1.548808 2.398191 27 1 0 2.068175 2.774809 1.196435 28 6 0 -0.039562 2.286807 1.407906 29 1 0 -0.637331 1.394242 1.611541 30 1 0 -0.194221 2.959959 2.260215 31 6 0 -1.330165 2.426586 -0.753923 32 1 0 -1.619668 3.048048 -1.602199 33 6 0 -0.514835 2.981779 0.156058 34 6 0 -0.035253 4.398658 -0.012317 35 1 0 1.058584 4.461540 -0.036591 36 1 0 -0.413103 4.844915 -0.934289 37 1 0 -0.364739 5.023723 0.825754 38 6 0 -1.945407 1.059992 -0.750841 39 1 0 -1.542974 0.436203 0.052222 40 7 0 6.627054 -3.349070 -0.686095 41 1 0 6.252190 -4.054473 -1.320605 42 1 0 7.283987 -2.758047 -1.195584 43 1 0 7.117114 -3.813995 0.078189 44 1 0 5.817242 -2.744504 -0.293888 45 1 0 -1.686860 0.558085 -1.691845 46 6 0 -3.479777 1.121535 -0.615382 47 1 0 -3.728659 1.626251 0.322802 48 1 0 -3.877421 1.749460 -1.423997 49 6 0 -4.152556 -0.227376 -0.663492 50 6 0 -4.091057 -0.941363 -1.984387 51 1 0 -3.069804 -1.261187 -2.219223 52 1 0 -4.733064 -1.820924 -2.028496 53 1 0 -4.401793 -0.266357 -2.788778 54 6 0 -4.764658 -0.704830 0.432698 55 1 0 -4.782879 -0.081165 1.324065 56 6 0 -5.458812 -2.011205 0.569193 57 1 0 -5.171638 -2.518679 1.490802 58 1 0 -5.285677 -2.683318 -0.268434 59 17 0 -7.258610 -1.802761 0.688008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950610 0.0785199 0.0689843 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.4371013197 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000044 -0.000014 -0.000010 Rot= 1.000000 -0.000350 0.000201 0.000121 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) = -1298.95889616 A.U. after 9 cycles NFock= 9 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 0.10607444D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016324 -0.000001412 0.000037547 2 6 0.000010215 0.000002303 -0.000010720 3 6 -0.000009496 0.000004426 0.000009215 4 6 -0.000003010 0.000004568 -0.000001752 5 6 -0.000003209 0.000012122 -0.000005159 6 6 -0.000022366 -0.000009171 -0.000024542 7 1 0.000000740 0.000003661 -0.000000232 8 1 0.000007704 0.000005976 -0.000000641 9 1 0.000000073 -0.000002240 0.000012346 10 1 -0.000001282 -0.000008356 -0.000009862 11 1 0.000001708 0.000005058 -0.000001950 12 1 -0.000004630 -0.000010528 0.000000764 13 6 0.000014433 0.000003336 0.000018515 14 1 0.000002929 -0.000008398 0.000003668 15 1 -0.000026384 0.000002257 -0.000010194 16 1 0.000009115 0.000000055 -0.000010241 17 6 0.000004801 -0.000000994 0.000005854 18 1 -0.000003274 0.000008545 0.000003838 19 1 0.000003616 -0.000002372 0.000004561 20 1 0.000000616 0.000005437 -0.000011899 21 6 -0.000036740 0.000016030 -0.000023778 22 1 0.000009915 -0.000013397 0.000033398 23 1 -0.000004227 -0.000008150 -0.000007579 24 1 0.000029385 -0.000003995 0.000003150 25 6 0.000003404 -0.000003487 -0.000003957 26 1 0.000000067 0.000001685 -0.000003770 27 1 -0.000001940 -0.000004560 -0.000000181 28 6 -0.000002289 -0.000000157 0.000000782 29 1 0.000001923 0.000004823 -0.000001013 30 1 0.000001360 -0.000004154 -0.000004737 31 6 0.000002578 0.000001020 0.000001664 32 1 0.000000879 -0.000002820 0.000004764 33 6 -0.000001659 -0.000002227 -0.000000170 34 6 -0.000002079 0.000001520 0.000001107 35 1 -0.000002618 -0.000000225 -0.000000733 36 1 0.000001163 -0.000002105 0.000006341 37 1 0.000002313 -0.000003470 -0.000004617 38 6 0.000003542 -0.000000018 -0.000000093 39 1 -0.000002201 0.000003906 -0.000004785 40 7 -0.000012632 -0.000023171 0.000005452 41 1 -0.000000238 -0.000001675 0.000002402 42 1 0.000020767 0.000017186 -0.000014165 43 1 -0.000001481 0.000003261 0.000000844 44 1 -0.000003886 0.000003259 0.000004404 45 1 -0.000001178 0.000003738 0.000004523 46 6 -0.000003675 0.000000270 -0.000001458 47 1 0.000000338 -0.000003529 -0.000003787 48 1 0.000001744 -0.000003498 0.000004967 49 6 -0.000002083 -0.000000881 -0.000001154 50 6 -0.000001233 0.000004437 -0.000000131 51 1 -0.000001890 0.000003241 -0.000000198 52 1 0.000002211 0.000003535 0.000001972 53 1 0.000001965 -0.000004358 0.000005528 54 6 -0.000000166 0.000001152 -0.000002277 55 1 -0.000000092 -0.000003413 -0.000004505 56 6 -0.000001302 0.000023724 -0.000001486 57 1 0.000008618 -0.000006675 0.000019024 58 1 0.000008693 -0.000017969 -0.000020823 59 17 -0.000015877 0.000006876 -0.000004040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037547 RMS 0.000009287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09844 NET REACTION COORDINATE UP TO THIS POINT = 23.04683 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.825322 -1.392815 1.023977 2 6 0 1.753846 0.792718 0.417030 3 6 0 2.524128 0.827345 -0.681507 4 6 0 2.661359 -0.401303 -1.547157 5 6 0 4.025830 -1.122907 -1.406871 6 6 0 4.156033 -1.810685 -0.077653 7 1 0 1.240572 -0.146780 0.629273 8 1 0 1.862880 -1.114311 -1.317911 9 1 0 2.542667 -0.123897 -2.601402 10 1 0 4.089187 -1.866103 -2.213131 11 1 0 4.834455 -0.404754 -1.574036 12 1 0 3.505424 -2.678942 0.051962 13 6 0 4.700409 -2.135752 2.324933 14 1 0 4.098540 -3.042164 2.233455 15 1 0 5.679534 -2.395743 2.743136 16 1 0 4.220087 -1.491689 3.069164 17 6 0 5.678642 -0.159401 1.077977 18 1 0 5.185347 0.588179 1.707869 19 1 0 6.646339 -0.364055 1.548995 20 1 0 5.846723 0.301121 0.104764 21 6 0 3.257171 2.042790 -1.177335 22 1 0 2.801302 2.406722 -2.105062 23 1 0 3.251498 2.865533 -0.463133 24 1 0 4.304225 1.820424 -1.413617 25 6 0 1.454828 1.891236 1.389785 26 1 0 1.717447 1.548509 2.399272 27 1 0 2.068648 2.774626 1.197681 28 6 0 -0.039116 2.286805 1.409161 29 1 0 -0.636977 1.394263 1.612597 30 1 0 -0.193690 2.959776 2.261608 31 6 0 -1.329512 2.427151 -0.752754 32 1 0 -1.618911 3.048854 -1.600875 33 6 0 -0.514310 2.982103 0.157478 34 6 0 -0.034791 4.399056 -0.010413 35 1 0 1.059042 4.462048 -0.034317 36 1 0 -0.412393 4.845516 -0.932376 37 1 0 -0.364597 5.023869 0.827705 38 6 0 -1.944748 1.060562 -0.750187 39 1 0 -1.542748 0.436664 0.052996 40 7 0 6.625938 -3.350374 -0.686382 41 1 0 6.250568 -4.056516 -1.319802 42 1 0 7.282150 -2.759563 -1.197187 43 1 0 7.117028 -3.814380 0.077834 44 1 0 5.816367 -2.745698 -0.293815 45 1 0 -1.685702 0.558797 -1.691121 46 6 0 -3.479190 1.122107 -0.615559 47 1 0 -3.728577 1.626614 0.322596 48 1 0 -3.876362 1.750229 -1.424242 49 6 0 -4.152028 -0.226739 -0.664347 50 6 0 -4.089749 -0.940496 -1.985324 51 1 0 -3.068376 -1.260290 -2.219629 52 1 0 -4.731750 -1.820011 -2.029961 53 1 0 -4.399993 -0.265348 -2.789763 54 6 0 -4.764929 -0.704297 0.431353 55 1 0 -4.783695 -0.080763 1.322802 56 6 0 -5.459345 -2.010587 0.567197 57 1 0 -5.173163 -2.517992 1.489231 58 1 0 -5.285355 -2.682863 -0.270233 59 17 0 -7.259319 -1.801854 0.684116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950320 0.0785244 0.0689851 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.4352573417 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000002 -0.000004 0.000026 Rot= 1.000000 -0.000215 0.000134 0.000086 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) = -1298.95889628 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10633127D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015991 -0.000005639 -0.000031277 2 6 -0.000013476 0.000000621 0.000017704 3 6 0.000011927 -0.000002305 -0.000016128 4 6 0.000002497 -0.000000665 0.000001025 5 6 0.000001310 -0.000002431 0.000002373 6 6 0.000017657 0.000003430 0.000021584 7 1 -0.000003769 -0.000005320 0.000003480 8 1 -0.000001826 -0.000001371 0.000000296 9 1 0.000000098 0.000000337 -0.000002170 10 1 0.000000742 0.000000474 0.000002431 11 1 -0.000001019 -0.000002260 0.000000445 12 1 0.000000995 0.000005657 -0.000000184 13 6 -0.000011267 -0.000001296 -0.000006963 14 1 0.000004761 0.000002078 0.000002568 15 1 0.000007874 -0.000007716 0.000001100 16 1 -0.000004800 0.000005048 0.000006134 17 6 -0.000000566 -0.000012304 -0.000003594 18 1 -0.000006315 0.000006730 0.000006500 19 1 0.000005782 -0.000000395 0.000003910 20 1 0.000001484 0.000002038 -0.000006695 21 6 0.000020490 0.000006009 0.000014983 22 1 0.000004844 0.000000595 -0.000011823 23 1 0.000000564 -0.000007257 -0.000008922 24 1 -0.000018575 0.000007834 0.000002462 25 6 -0.000001591 -0.000000327 0.000000721 26 1 -0.000000238 -0.000000035 0.000003363 27 1 0.000001190 0.000000955 -0.000000627 28 6 -0.000000502 -0.000002339 0.000000625 29 1 0.000000221 0.000000150 0.000000071 30 1 -0.000001423 0.000001373 0.000002795 31 6 0.000000365 -0.000000451 0.000001556 32 1 -0.000001205 0.000001441 -0.000002219 33 6 0.000000843 0.000000130 0.000000625 34 6 0.000000451 -0.000001303 0.000002015 35 1 0.000000089 -0.000000513 -0.000001386 36 1 -0.000001265 0.000000237 -0.000000351 37 1 0.000000765 0.000001237 0.000001198 38 6 -0.000000257 0.000001282 0.000000235 39 1 -0.000000469 0.000000338 -0.000000232 40 7 0.000022001 0.000001339 -0.000005573 41 1 0.000010434 0.000009551 0.000013064 42 1 -0.000020306 -0.000019348 0.000012673 43 1 -0.000011527 0.000007686 -0.000018802 44 1 0.000000487 0.000001968 -0.000001459 45 1 -0.000000091 0.000000139 -0.000000542 46 6 0.000000561 0.000000972 -0.000000306 47 1 -0.000000028 -0.000000237 -0.000000304 48 1 0.000000286 -0.000000378 0.000000418 49 6 -0.000001837 -0.000002027 0.000002435 50 6 0.000002011 0.000007585 0.000008709 51 1 0.000004413 0.000000884 0.000000281 52 1 -0.000005174 -0.000007860 0.000001478 53 1 -0.000002182 0.000003204 -0.000003103 54 6 0.000003297 0.000004149 -0.000003394 55 1 0.000000204 -0.000002913 -0.000006768 56 6 0.000001129 -0.000021916 -0.000000512 57 1 -0.000009749 0.000009307 -0.000020694 58 1 -0.000008041 0.000017444 0.000022070 59 17 0.000013720 -0.000003617 -0.000007297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031277 RMS 0.000007638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06635 NET REACTION COORDINATE UP TO THIS POINT = 23.11318 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.825174 -1.394247 1.024760 2 6 0 1.753854 0.792104 0.417988 3 6 0 2.524770 0.827170 -0.680140 4 6 0 2.662115 -0.401013 -1.546451 5 6 0 4.026398 -1.122966 -1.406099 6 6 0 4.156089 -1.811402 -0.077206 7 1 0 1.240209 -0.147395 0.629426 8 1 0 1.863407 -1.114003 -1.317920 9 1 0 2.543871 -0.122974 -2.600588 10 1 0 4.089848 -1.865776 -2.212682 11 1 0 4.835212 -0.404918 -1.572675 12 1 0 3.505196 -2.679502 0.051822 13 6 0 4.699727 -2.137813 2.325296 14 1 0 4.097616 -3.043978 2.233191 15 1 0 5.678706 -2.398353 2.743575 16 1 0 4.219410 -1.494029 3.069782 17 6 0 5.678818 -0.161123 1.079622 18 1 0 5.185530 0.586284 1.709751 19 1 0 6.646317 -0.366288 1.550847 20 1 0 5.847332 0.299848 0.106698 21 6 0 3.258401 2.042733 -1.174887 22 1 0 2.803217 2.407260 -2.102783 23 1 0 3.252493 2.865103 -0.460273 24 1 0 4.305514 1.820276 -1.410690 25 6 0 1.454648 1.890126 1.391262 26 1 0 1.716817 1.546772 2.400663 27 1 0 2.068709 2.773517 1.199899 28 6 0 -0.039228 2.285954 1.410314 29 1 0 -0.637317 1.393412 1.613083 30 1 0 -0.193983 2.958512 2.263062 31 6 0 -1.328975 2.427693 -0.751903 32 1 0 -1.617972 3.049881 -1.599812 33 6 0 -0.513871 2.981985 0.158824 34 6 0 -0.033894 4.398880 -0.008279 35 1 0 1.059966 4.461528 -0.032093 36 1 0 -0.411296 4.845941 -0.930040 37 1 0 -0.363547 5.023371 0.830149 38 6 0 -1.944550 1.061252 -0.750182 39 1 0 -1.542999 0.436884 0.052866 40 7 0 6.625872 -3.351303 -0.685847 41 1 0 6.250573 -4.057169 -1.319591 42 1 0 7.282275 -2.760450 -1.196284 43 1 0 7.116697 -3.815646 0.078302 44 1 0 5.816297 -2.746630 -0.293288 45 1 0 -1.685277 0.559853 -1.691254 46 6 0 -3.479025 1.123100 -0.616097 47 1 0 -3.728650 1.627249 0.322186 48 1 0 -3.875748 1.751669 -1.424656 49 6 0 -4.152154 -0.225571 -0.665744 50 6 0 -4.089401 -0.938810 -1.986971 51 1 0 -3.067990 -1.258787 -2.220882 52 1 0 -4.731622 -1.818138 -2.032284 53 1 0 -4.399052 -0.263253 -2.791303 54 6 0 -4.765699 -0.703440 0.429455 55 1 0 -4.784753 -0.080276 1.321147 56 6 0 -5.460493 -2.009627 0.564392 57 1 0 -5.174875 -2.517528 1.486291 58 1 0 -5.286289 -2.681528 -0.273245 59 17 0 -7.260448 -1.800565 0.680550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950610 0.0785130 0.0689768 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.4022520197 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000025 -0.000006 0.000005 Rot= 1.000000 -0.000258 0.000168 0.000101 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95889639 A.U. after 7 cycles NFock= 7 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 0.10628051D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001703 -0.000001650 0.000005924 2 6 0.000008572 -0.000001433 -0.000009200 3 6 -0.000007642 0.000001678 0.000007475 4 6 -0.000000893 0.000001535 0.000001010 5 6 -0.000004402 0.000005051 -0.000001076 6 6 -0.000005029 0.000000677 -0.000006169 7 1 0.000003752 0.000004988 -0.000001609 8 1 0.000001547 0.000001295 -0.000000019 9 1 0.000000047 -0.000000414 0.000002289 10 1 -0.000000637 -0.000006108 -0.000008048 11 1 0.000006985 0.000007435 -0.000002756 12 1 -0.000005666 -0.000009269 0.000001677 13 6 0.000006797 -0.000000742 0.000009866 14 1 -0.000001646 -0.000009370 0.000001459 15 1 -0.000009013 -0.000001516 -0.000002432 16 1 0.000001147 0.000004813 0.000001926 17 6 0.000005328 0.000002673 0.000004755 18 1 -0.000001172 0.000001933 0.000001388 19 1 0.000001129 0.000001924 0.000001187 20 1 0.000001793 0.000002255 -0.000007332 21 6 -0.000010871 0.000004340 -0.000016010 22 1 0.000010472 -0.000010043 0.000022062 23 1 -0.000001621 -0.000002585 -0.000005084 24 1 -0.000000296 0.000000706 0.000005523 25 6 0.000002846 -0.000001415 0.000000750 26 1 -0.000000073 0.000000976 -0.000002468 27 1 -0.000000932 -0.000001971 0.000000080 28 6 -0.000001981 -0.000000195 -0.000000008 29 1 0.000000527 0.000001188 -0.000000659 30 1 -0.000000366 -0.000000420 -0.000000440 31 6 0.000001495 0.000000675 0.000001523 32 1 0.000000074 -0.000000925 0.000001427 33 6 -0.000001086 -0.000000818 0.000000460 34 6 -0.000000037 0.000000866 0.000002224 35 1 -0.000002601 -0.000000175 -0.000001055 36 1 0.000000431 -0.000001123 0.000003044 37 1 0.000001744 -0.000002354 -0.000002793 38 6 0.000001329 0.000000585 0.000000014 39 1 -0.000001132 0.000001929 -0.000002221 40 7 0.000002902 -0.000002673 -0.000003438 41 1 0.000002481 0.000000887 0.000004906 42 1 0.000000619 -0.000000181 -0.000001709 43 1 -0.000002695 0.000001049 -0.000001684 44 1 -0.000001497 0.000000178 0.000001244 45 1 -0.000000505 0.000001450 0.000001622 46 6 0.000000060 0.000000364 -0.000000132 47 1 -0.000000095 -0.000000428 -0.000000372 48 1 0.000000259 -0.000000782 0.000000996 49 6 -0.000000293 0.000000491 0.000000109 50 6 0.000001071 0.000004112 0.000002331 51 1 0.000001621 0.000000938 0.000000082 52 1 -0.000001900 -0.000003657 0.000000606 53 1 -0.000001258 0.000000786 -0.000000834 54 6 0.000000422 0.000001807 -0.000001707 55 1 -0.000000014 -0.000001013 -0.000002103 56 6 -0.000001598 -0.000002103 -0.000001972 57 1 -0.000001808 0.000001702 -0.000002132 58 1 -0.000000888 0.000001425 0.000003125 59 17 0.000002497 0.000000653 -0.000005620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022062 RMS 0.000003956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.07428 NET REACTION COORDINATE UP TO THIS POINT = 23.18746 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.823913 -1.396814 1.026454 2 6 0 1.754223 0.791192 0.419380 3 6 0 2.525879 0.827128 -0.678173 4 6 0 2.663476 -0.400213 -1.545631 5 6 0 4.027419 -1.122731 -1.404904 6 6 0 4.155683 -1.812608 -0.076588 7 1 0 1.240155 -0.148356 0.629509 8 1 0 1.864359 -1.113177 -1.318453 9 1 0 2.546154 -0.121065 -2.599577 10 1 0 4.091343 -1.864712 -2.212248 11 1 0 4.836612 -0.404727 -1.570007 12 1 0 3.504357 -2.680637 0.050951 13 6 0 4.696960 -2.141651 2.326149 14 1 0 4.094588 -3.047518 2.232562 15 1 0 5.675426 -2.402965 2.745125 16 1 0 4.216179 -1.498402 3.070807 17 6 0 5.677942 -0.164010 1.083360 18 1 0 5.184305 0.582928 1.713774 19 1 0 6.644930 -0.369956 1.555298 20 1 0 5.847544 0.297887 0.111041 21 6 0 3.260244 2.042943 -1.171159 22 1 0 2.805861 2.408500 -2.098992 23 1 0 3.254012 2.864625 -0.455724 24 1 0 4.307486 1.820399 -1.406346 25 6 0 1.454694 1.888320 1.393560 26 1 0 1.716160 1.543906 2.402778 27 1 0 2.069084 2.771748 1.203448 28 6 0 -0.039098 2.284492 1.412091 29 1 0 -0.637514 1.391919 1.613754 30 1 0 -0.194184 2.956363 2.265322 31 6 0 -1.327686 2.428416 -0.750671 32 1 0 -1.616018 3.051383 -1.598236 33 6 0 -0.512853 2.981691 0.160915 34 6 0 -0.032298 4.398551 -0.004821 35 1 0 1.061590 4.460845 -0.028047 36 1 0 -0.409087 4.846473 -0.926414 37 1 0 -0.362156 5.022486 0.833937 38 6 0 -1.943788 1.062213 -0.750348 39 1 0 -1.542907 0.437057 0.052419 40 7 0 6.625421 -3.352787 -0.684627 41 1 0 6.250249 -4.058805 -1.318296 42 1 0 7.281724 -2.761858 -1.195133 43 1 0 7.116329 -3.816961 0.079596 44 1 0 5.815727 -2.748226 -0.292156 45 1 0 -1.684226 0.561451 -1.691677 46 6 0 -3.478305 1.124575 -0.617018 47 1 0 -3.728221 1.628131 0.321507 48 1 0 -3.874346 1.753906 -1.425319 49 6 0 -4.151971 -0.223774 -0.668032 50 6 0 -4.088570 -0.936189 -1.989680 51 1 0 -3.067181 -1.256720 -2.222923 52 1 0 -4.731355 -1.815047 -2.036115 53 1 0 -4.397072 -0.259898 -2.793833 54 6 0 -4.766536 -0.702094 0.426401 55 1 0 -4.785976 -0.079516 1.318496 56 6 0 -5.462021 -2.008060 0.559931 57 1 0 -5.177484 -2.516621 1.481805 58 1 0 -5.287318 -2.679550 -0.277935 59 17 0 -7.261999 -1.798287 0.674520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2950952 0.0785066 0.0689733 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.3950458796 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000013 -0.000008 0.000013 Rot= 1.000000 -0.000416 0.000297 0.000174 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95889656 A.U. after 8 cycles NFock= 8 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 0.10659709D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007841 -0.000004455 -0.000012016 2 6 -0.000003309 -0.000000651 0.000006173 3 6 0.000002350 -0.000000882 -0.000005245 4 6 0.000000409 0.000001103 -0.000000896 5 6 0.000006293 -0.000000414 0.000000115 6 6 0.000008490 0.000001260 0.000012978 7 1 -0.000001347 -0.000000794 0.000001320 8 1 0.000001482 0.000001665 0.000000044 9 1 0.000000116 -0.000000142 0.000002708 10 1 -0.000000388 0.000003471 0.000006891 11 1 -0.000006233 -0.000007090 0.000001159 12 1 0.000004118 0.000005689 -0.000000447 13 6 -0.000003086 0.000001152 -0.000004580 14 1 0.000005953 0.000003983 0.000003452 15 1 -0.000004246 -0.000002797 -0.000004401 16 1 -0.000000200 0.000000746 -0.000000810 17 6 -0.000000633 -0.000005171 -0.000003572 18 1 -0.000001692 0.000001164 -0.000000684 19 1 -0.000000985 -0.000000488 -0.000000287 20 1 -0.000001465 -0.000003869 0.000004438 21 6 0.000003859 0.000013349 0.000013689 22 1 0.000005062 -0.000000485 -0.000003241 23 1 0.000000747 -0.000013651 -0.000014392 24 1 -0.000006491 0.000004298 0.000002965 25 6 0.000000297 -0.000001010 -0.000000539 26 1 0.000000224 0.000000454 0.000000481 27 1 -0.000000196 -0.000000481 0.000000024 28 6 -0.000001473 0.000000281 -0.000000684 29 1 0.000000318 0.000001240 -0.000000410 30 1 0.000000019 -0.000000811 -0.000000688 31 6 0.000000971 0.000000591 0.000001127 32 1 0.000000064 -0.000001019 0.000001907 33 6 -0.000000539 -0.000001164 0.000000417 34 6 -0.000001464 0.000000121 0.000001522 35 1 -0.000000097 -0.000000360 -0.000000785 36 1 -0.000000312 -0.000000898 0.000002756 37 1 0.000001542 -0.000001028 -0.000001564 38 6 0.000001357 0.000001265 0.000000181 39 1 -0.000000625 0.000001169 -0.000001182 40 7 0.000012749 -0.000012372 -0.000004056 41 1 0.000007585 0.000007609 0.000010125 42 1 -0.000006333 -0.000007296 0.000004048 43 1 -0.000009324 0.000008606 -0.000013832 44 1 -0.000002256 0.000002874 0.000003043 45 1 -0.000000179 0.000000976 0.000000522 46 6 -0.000001338 -0.000000200 -0.000000938 47 1 -0.000000394 -0.000000706 -0.000000362 48 1 0.000000156 -0.000000806 0.000001116 49 6 -0.000001103 -0.000000561 0.000001192 50 6 0.000000320 0.000004659 0.000004458 51 1 0.000003078 0.000001277 -0.000000237 52 1 -0.000002411 -0.000003594 0.000001183 53 1 -0.000001298 0.000001139 -0.000001284 54 6 0.000001429 0.000002377 -0.000002413 55 1 -0.000000123 -0.000001593 -0.000003916 56 6 -0.000000410 -0.000003855 -0.000000876 57 1 -0.000002616 0.000003252 -0.000005140 58 1 -0.000001627 0.000002669 0.000004767 59 17 0.000003048 0.000000203 -0.000005323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014392 RMS 0.000004278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12584 NET REACTION COORDINATE UP TO THIS POINT = 23.31329 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.824134 -1.398748 1.028048 2 6 0 1.754254 0.790525 0.421459 3 6 0 2.526200 0.826421 -0.675895 4 6 0 2.663548 -0.400803 -1.543566 5 6 0 4.027257 -1.123789 -1.402987 6 6 0 4.155490 -1.813977 -0.074885 7 1 0 1.239840 -0.148901 0.631284 8 1 0 1.864211 -1.113569 -1.316566 9 1 0 2.546351 -0.121411 -2.597457 10 1 0 4.090870 -1.865629 -2.210424 11 1 0 4.836649 -0.406076 -1.568027 12 1 0 3.503887 -2.681753 0.052579 13 6 0 4.697263 -2.143863 2.327525 14 1 0 4.094471 -3.049400 2.233882 15 1 0 5.675766 -2.405726 2.746057 16 1 0 4.216991 -1.500673 3.072531 17 6 0 5.678612 -0.166338 1.085035 18 1 0 5.185329 0.580727 1.715535 19 1 0 6.645540 -0.372734 1.556830 20 1 0 5.848301 0.295561 0.112800 21 6 0 3.261067 2.042107 -1.168476 22 1 0 2.807255 2.407857 -2.096558 23 1 0 3.254711 2.863726 -0.453044 24 1 0 4.308344 1.819321 -1.403187 25 6 0 1.454813 1.887549 1.395786 26 1 0 1.715970 1.542850 2.404990 27 1 0 2.069489 2.770851 1.206000 28 6 0 -0.038872 2.284135 1.414064 29 1 0 -0.637605 1.391645 1.615168 30 1 0 -0.193996 2.955681 2.267541 31 6 0 -1.326747 2.429413 -0.749052 32 1 0 -1.614621 3.052882 -1.596402 33 6 0 -0.512076 2.982036 0.163075 34 6 0 -0.031134 4.398870 -0.001807 35 1 0 1.062784 4.460916 -0.024668 36 1 0 -0.407543 4.847351 -0.923284 37 1 0 -0.361092 5.022460 0.837171 38 6 0 -1.943165 1.063352 -0.749715 39 1 0 -1.543221 0.437863 0.053267 40 7 0 6.624577 -3.354964 -0.683914 41 1 0 6.249000 -4.060782 -1.317553 42 1 0 7.280955 -2.764216 -1.194531 43 1 0 7.115526 -3.819357 0.080126 44 1 0 5.815205 -2.750168 -0.291115 45 1 0 -1.682782 0.562809 -1.690941 46 6 0 -3.477805 1.126030 -0.617923 47 1 0 -3.728568 1.629205 0.320582 48 1 0 -3.872860 1.755840 -1.426337 49 6 0 -4.151772 -0.222117 -0.670271 50 6 0 -4.087207 -0.933912 -1.992196 51 1 0 -3.065609 -1.254304 -2.224716 52 1 0 -4.729939 -1.812750 -2.039605 53 1 0 -4.395029 -0.257245 -2.796294 54 6 0 -4.767640 -0.700772 0.423285 55 1 0 -4.787871 -0.078591 1.315644 56 6 0 -5.463640 -2.006597 0.555472 57 1 0 -5.180367 -2.515562 1.477531 58 1 0 -5.288075 -2.677851 -0.282435 59 17 0 -7.263734 -1.796363 0.667915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2951023 0.0784949 0.0689621 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.3459174139 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= 0.000036 -0.000005 0.000022 Rot= 1.000000 -0.000328 0.000271 0.000160 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) = -1298.95889670 A.U. after 8 cycles NFock= 8 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 0.10655900D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002285 -0.000000111 0.000010080 2 6 -0.000001344 0.000002779 0.000004485 3 6 0.000001478 0.000002559 -0.000006297 4 6 0.000000643 0.000001275 0.000003234 5 6 -0.000013794 0.000006606 -0.000000859 6 6 -0.000010340 -0.000005347 -0.000017187 7 1 -0.000000994 -0.000001795 0.000001801 8 1 -0.000001032 -0.000001345 0.000000465 9 1 -0.000000536 0.000000084 -0.000001349 10 1 -0.000000246 -0.000013799 -0.000019280 11 1 0.000017542 0.000018739 -0.000006242 12 1 -0.000013720 -0.000018130 0.000002600 13 6 0.000005542 -0.000004245 0.000012794 14 1 -0.000004452 -0.000019549 0.000000305 15 1 -0.000003594 -0.000004639 0.000004102 16 1 -0.000000363 0.000012630 0.000009165 17 6 0.000005743 0.000000381 0.000011289 18 1 -0.000006358 0.000011267 0.000012005 19 1 0.000015266 0.000000379 0.000010798 20 1 0.000006512 0.000016125 -0.000031798 21 6 -0.000009903 -0.000004178 -0.000025461 22 1 0.000007696 -0.000011803 0.000018825 23 1 -0.000001563 0.000008385 0.000008226 24 1 0.000007795 0.000001584 0.000002355 25 6 0.000002182 -0.000001899 0.000000241 26 1 -0.000001038 0.000000910 -0.000001458 27 1 -0.000000077 -0.000002511 -0.000000546 28 6 -0.000002041 -0.000001658 0.000001003 29 1 0.000001203 0.000001987 -0.000000397 30 1 -0.000001164 -0.000000381 0.000000738 31 6 0.000002365 0.000000330 0.000002429 32 1 -0.000000444 -0.000000280 -0.000000215 33 6 -0.000000693 -0.000000745 -0.000000455 34 6 0.000000993 -0.000000373 0.000001773 35 1 -0.000004490 -0.000000473 -0.000001352 36 1 0.000000503 -0.000001380 0.000002909 37 1 0.000001599 -0.000001768 -0.000002482 38 6 0.000000860 0.000000247 0.000000008 39 1 -0.000002143 0.000003403 -0.000003346 40 7 0.000003697 0.000007273 -0.000003015 41 1 0.000003463 0.000002585 0.000007692 42 1 -0.000007854 -0.000005049 0.000003418 43 1 -0.000001545 -0.000002080 -0.000003690 44 1 0.000001056 -0.000001882 -0.000003501 45 1 -0.000000683 0.000001624 0.000002810 46 6 0.000002099 0.000000938 -0.000000274 47 1 0.000000361 -0.000000092 -0.000001001 48 1 0.000000939 -0.000001261 0.000001159 49 6 -0.000001971 -0.000001399 0.000003167 50 6 0.000001865 0.000006176 0.000006044 51 1 0.000002111 0.000000557 0.000000483 52 1 -0.000003730 -0.000006499 0.000000907 53 1 -0.000001500 0.000002444 -0.000001808 54 6 0.000002442 0.000004684 -0.000004470 55 1 0.000000744 -0.000002897 -0.000005484 56 6 -0.000001345 -0.000015783 -0.000000961 57 1 -0.000008416 0.000007265 -0.000015285 58 1 -0.000006298 0.000012801 0.000017064 59 17 0.000014688 -0.000002663 -0.000006157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031798 RMS 0.000007243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000020629 Current lowest Hessian eigenvalue = 0.0000007403 Pt138 Step number 1 out of a maximum of 20 Point Number: 138 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.11891 NET REACTION COORDINATE UP TO THIS POINT = 23.43220 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Symmetry turned off by external request. Stoichiometry C20H37ClN(1+) Framework group C1[X(C20H37ClN)] Deg. of freedom 171 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.823595 -1.398686 1.028010 2 6 0 1.754039 0.790212 0.421433 3 6 0 2.525810 0.826231 -0.676041 4 6 0 2.663209 -0.400931 -1.543769 5 6 0 4.027025 -1.123710 -1.403231 6 6 0 4.155133 -1.813962 -0.075090 7 1 0 1.239731 -0.149262 0.631300 8 1 0 1.863982 -1.113810 -1.316743 9 1 0 2.545918 -0.121527 -2.597642 10 1 0 4.090829 -1.865497 -2.210784 11 1 0 4.836347 -0.405793 -1.568127 12 1 0 3.503535 -2.681824 0.052262 13 6 0 4.696490 -2.143823 2.327526 14 1 0 4.093719 -3.049418 2.233792 15 1 0 5.674886 -2.405720 2.746306 16 1 0 4.216138 -1.500512 3.072425 17 6 0 5.678049 -0.166167 1.085190 18 1 0 5.184620 0.580829 1.715722 19 1 0 6.644941 -0.372526 1.557159 20 1 0 5.847881 0.295869 0.112954 21 6 0 3.260470 2.042000 -1.168674 22 1 0 2.806516 2.407558 -2.096701 23 1 0 3.253890 2.863668 -0.453233 24 1 0 4.307844 1.819464 -1.403370 25 6 0 1.454690 1.887168 1.395852 26 1 0 1.715734 1.542334 2.405033 27 1 0 2.069513 2.770386 1.206184 28 6 0 -0.038938 2.283982 1.414084 29 1 0 -0.637816 1.391565 1.615044 30 1 0 -0.194031 2.955446 2.267630 31 6 0 -1.326437 2.429592 -0.749215 32 1 0 -1.614197 3.053170 -1.596523 33 6 0 -0.511935 2.982088 0.163132 34 6 0 -0.030979 4.398942 -0.001456 35 1 0 1.062933 4.461010 -0.024095 36 1 0 -0.407207 4.847542 -0.922942 37 1 0 -0.361110 5.022411 0.837536 38 6 0 -1.942835 1.063532 -0.750103 39 1 0 -1.542716 0.437867 0.052642 40 7 0 6.624392 -3.354793 -0.683600 41 1 0 6.248810 -4.061523 -1.316234 42 1 0 7.280137 -2.764241 -1.195265 43 1 0 7.116050 -3.818124 0.080655 44 1 0 5.814913 -2.750031 -0.291003 45 1 0 -1.682637 0.563222 -1.691494 46 6 0 -3.477437 1.126145 -0.617965 47 1 0 -3.728018 1.629239 0.320629 48 1 0 -3.872690 1.755997 -1.426245 49 6 0 -4.151351 -0.222023 -0.670281 50 6 0 -4.086657 -0.933901 -1.992149 51 1 0 -3.065138 -1.254893 -2.224223 52 1 0 -4.729873 -1.812391 -2.039755 53 1 0 -4.393765 -0.257107 -2.796421 54 6 0 -4.767231 -0.700683 0.423254 55 1 0 -4.787504 -0.078507 1.315600 56 6 0 -5.463170 -2.006545 0.555418 57 1 0 -5.179765 -2.515601 1.477339 58 1 0 -5.287718 -2.677669 -0.282557 59 17 0 -7.263200 -1.796433 0.668136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2951002 0.0785074 0.0689725 Standard basis: 6-31+G(d,p) (6D, 7F) 607 basis functions, 987 primitive gaussians, 607 cartesian basis functions 90 alpha electrons 90 beta electrons nuclear repulsion energy 1887.4003545833 Hartrees. NAtoms= 59 NActive= 59 NUniq= 59 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 607 RedAO= T EigKep= 3.53D-06 NBF= 607 NBsUse= 607 1.00D-06 EigRej= -1.00D+00 NBFU= 607 Initial guess from the checkpoint file: "/scratch/itorrence/job_46708036/Gau-2711044.chk" B after Tr= -0.000021 0.000004 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= -0.00 deg. ExpMin= 4.38D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 908 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 908 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RmPW1PW91) = -1298.95889671 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 607 NBasis= 607 NAE= 90 NBE= 90 NFC= 0 NFV= 0 NROrb= 607 NOA= 90 NOB= 90 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.10646050D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003567 -0.000002635 -0.000012567 2 6 -0.000000691 -0.000001632 0.000003196 3 6 0.000002379 -0.000002745 -0.000000257 4 6 0.000002264 -0.000000012 -0.000001007 5 6 0.000009430 -0.000004425 -0.000001305 6 6 0.000013132 0.000000261 0.000013105 7 1 -0.000001155 -0.000001990 0.000000105 8 1 -0.000002327 -0.000001918 0.000000590 9 1 -0.000000598 0.000001521 -0.000003338 10 1 -0.000000572 0.000009059 0.000013479 11 1 -0.000009615 -0.000011422 0.000001803 12 1 0.000006656 0.000010404 -0.000000925 13 6 -0.000005179 0.000002540 -0.000001281 14 1 0.000004164 0.000012521 0.000003647 15 1 -0.000001968 0.000001219 -0.000006435 16 1 -0.000000245 -0.000008321 -0.000004898 17 6 -0.000003743 -0.000001780 -0.000007120 18 1 0.000001467 -0.000004496 -0.000005969 19 1 -0.000005035 -0.000000069 -0.000003357 20 1 -0.000004297 -0.000010554 0.000016086 21 6 0.000013167 0.000011478 0.000017046 22 1 0.000003713 0.000004400 -0.000010054 23 1 0.000002824 -0.000010840 -0.000014588 24 1 -0.000018105 0.000003667 0.000005782 25 6 -0.000001510 -0.000000108 0.000002308 26 1 0.000000310 -0.000000287 0.000000617 27 1 0.000000548 0.000002497 0.000000249 28 6 0.000000462 0.000000788 -0.000000209 29 1 -0.000000874 -0.000001719 -0.000000026 30 1 0.000000206 0.000000429 0.000000097 31 6 -0.000000822 0.000000423 -0.000000252 32 1 -0.000000183 -0.000000055 0.000000437 33 6 0.000000908 0.000000650 0.000001871 34 6 -0.000000134 0.000000008 0.000002153 35 1 0.000001542 -0.000000312 -0.000000469 36 1 -0.000001158 0.000000376 -0.000000433 37 1 0.000000562 0.000000373 0.000000456 38 6 0.000000005 0.000000788 -0.000000242 39 1 0.000000938 -0.000001032 0.000001250 40 7 0.000013860 -0.000015907 -0.000003872 41 1 0.000007845 0.000009313 0.000009110 42 1 -0.000009538 -0.000008628 0.000006607 43 1 -0.000008512 0.000010677 -0.000015506 44 1 -0.000001669 0.000003777 0.000003688 45 1 0.000000099 -0.000000676 -0.000001242 46 6 -0.000001024 0.000000450 0.000000012 47 1 -0.000000259 0.000000051 0.000000464 48 1 -0.000000788 0.000000338 -0.000000410 49 6 0.000000718 0.000001298 -0.000002161 50 6 0.000000709 0.000000671 -0.000003751 51 1 -0.000002077 0.000001338 -0.000000056 52 1 0.000001532 0.000000201 -0.000000445 53 1 -0.000000488 -0.000001941 0.000002312 54 6 -0.000000811 -0.000000284 -0.000000207 55 1 -0.000000393 0.000001402 0.000001770 56 6 -0.000001339 0.000007397 -0.000002482 57 1 0.000003092 -0.000003029 0.000008070 58 1 0.000003012 -0.000006624 -0.000006932 59 17 -0.000006867 0.000003126 -0.000004511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018105 RMS 0.000005557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Point Number: 139 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.01742 NET REACTION COORDINATE UP TO THIS POINT = 23.44962 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 PES minimum detected on this side of the pathway. Step is smaller than 0.0195820 a.u. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -1298.955328 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 0.00000 0.19582 3 -0.00031 0.38932 4 -0.00057 0.58490 5 -0.00080 0.78049 6 -0.00100 0.97610 7 -0.00119 1.17173 8 -0.00136 1.36738 9 -0.00152 1.56304 10 -0.00166 1.75871 11 -0.00179 1.95439 12 -0.00192 2.15003 13 -0.00203 2.34567 14 -0.00211 2.53960 15 -0.00219 2.72841 16 -0.00230 2.91472 17 -0.00235 3.10660 18 -0.00245 3.29077 19 -0.00253 3.48067 20 -0.00259 3.67198 21 -0.00267 3.85981 22 -0.00274 4.05191 23 -0.00280 4.24618 24 -0.00286 4.44071 25 -0.00292 4.63509 26 -0.00297 4.82806 27 -0.00301 5.01983 28 -0.00306 5.20712 29 -0.00310 5.39637 30 -0.00314 5.58340 31 -0.00318 5.77395 32 -0.00321 5.96359 33 -0.00324 6.15496 34 -0.00327 6.34540 35 -0.00330 6.53433 36 -0.00331 6.72101 37 -0.00333 6.90318 38 -0.00335 7.08422 39 -0.00338 7.26475 40 -0.00336 7.45132 41 -0.00340 7.62562 42 -0.00343 7.80537 43 -0.00344 7.99540 44 -0.00346 8.18437 45 -0.00347 8.37407 46 -0.00348 8.55919 47 -0.00349 8.73751 48 -0.00348 8.91685 49 -0.00348 9.09272 50 -0.00349 9.26787 51 -0.00349 9.44663 52 -0.00350 9.62729 53 -0.00349 9.80890 54 -0.00349 9.98537 55 -0.00350 10.16025 56 -0.00351 10.33697 57 -0.00351 10.51783 58 -0.00351 10.69392 59 -0.00353 10.86787 60 -0.00353 11.04955 61 -0.00353 11.23020 62 -0.00354 11.40283 63 -0.00353 11.59128 64 -0.00350 11.76370 65 -0.00352 11.92819 66 -0.00354 12.10383 67 -0.00354 12.28575 68 -0.00354 12.46336 69 -0.00354 12.63526 70 -0.00355 12.80423 71 -0.00354 12.99441 72 -0.00355 13.15560 73 -0.00353 13.34379 74 -0.00353 13.49427 75 -0.00351 13.66679 76 -0.00351 13.83858 77 -0.00352 14.00999 78 -0.00352 14.18161 79 -0.00353 14.34255 80 -0.00353 14.52482 81 -0.00354 14.70611 82 -0.00355 14.87180 83 -0.00354 15.05318 84 -0.00356 15.21590 85 -0.00355 15.40155 86 -0.00356 15.57827 87 -0.00356 15.76718 88 -0.00356 15.93625 89 -0.00356 15.98974 90 -0.00356 16.18090 91 -0.00356 16.36360 92 -0.00356 16.54498 93 -0.00356 16.72635 94 -0.00356 16.90521 95 -0.00356 17.08993 96 -0.00355 17.27070 97 -0.00355 17.42353 98 -0.00355 17.59683 99 -0.00356 17.77682 100 -0.00355 17.96001 101 -0.00356 18.12178 102 -0.00356 18.30491 103 -0.00356 18.45995 104 -0.00356 18.65156 105 -0.00356 18.81856 106 -0.00356 18.99659 107 -0.00356 19.17024 108 -0.00356 19.35280 109 -0.00356 19.52601 110 -0.00356 19.70912 111 -0.00356 19.87745 112 -0.00356 20.06338 113 -0.00356 20.23188 114 -0.00356 20.41811 115 -0.00356 20.58840 116 -0.00356 20.62660 117 -0.00356 20.81734 118 -0.00357 20.99404 119 -0.00356 21.18064 120 -0.00357 21.34963 121 -0.00357 21.42047 122 -0.00357 21.59688 123 -0.00357 21.77414 124 -0.00356 21.95814 125 -0.00357 22.13294 126 -0.00357 22.17078 127 -0.00356 22.36070 128 -0.00357 22.53244 129 -0.00357 22.59736 130 -0.00357 22.67364 131 -0.00357 22.73057 132 -0.00357 22.77675 133 -0.00357 22.85771 134 -0.00357 22.94839 135 -0.00357 23.04683 136 -0.00357 23.11318 137 -0.00357 23.18746 138 -0.00357 23.31329 139 -0.00357 23.43220 140 -0.00357 23.44962 -------------------------------------------------------------------------- Total number of points: 139 Total number of gradient calculations: 140 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 4.823595 -1.398686 1.028010 2 6 0 1.754039 0.790212 0.421433 3 6 0 2.525810 0.826231 -0.676041 4 6 0 2.663209 -0.400931 -1.543769 5 6 0 4.027025 -1.123710 -1.403231 6 6 0 4.155133 -1.813962 -0.075090 7 1 0 1.239731 -0.149262 0.631300 8 1 0 1.863982 -1.113810 -1.316743 9 1 0 2.545918 -0.121527 -2.597642 10 1 0 4.090829 -1.865497 -2.210784 11 1 0 4.836347 -0.405793 -1.568127 12 1 0 3.503535 -2.681824 0.052262 13 6 0 4.696490 -2.143823 2.327526 14 1 0 4.093719 -3.049418 2.233792 15 1 0 5.674886 -2.405720 2.746306 16 1 0 4.216138 -1.500512 3.072425 17 6 0 5.678049 -0.166167 1.085190 18 1 0 5.184620 0.580829 1.715722 19 1 0 6.644941 -0.372526 1.557159 20 1 0 5.847881 0.295869 0.112954 21 6 0 3.260470 2.042000 -1.168674 22 1 0 2.806516 2.407558 -2.096701 23 1 0 3.253890 2.863668 -0.453233 24 1 0 4.307844 1.819464 -1.403370 25 6 0 1.454690 1.887168 1.395852 26 1 0 1.715734 1.542334 2.405033 27 1 0 2.069513 2.770386 1.206184 28 6 0 -0.038938 2.283982 1.414084 29 1 0 -0.637816 1.391565 1.615044 30 1 0 -0.194031 2.955446 2.267630 31 6 0 -1.326437 2.429592 -0.749215 32 1 0 -1.614197 3.053170 -1.596523 33 6 0 -0.511935 2.982088 0.163132 34 6 0 -0.030979 4.398942 -0.001456 35 1 0 1.062933 4.461010 -0.024095 36 1 0 -0.407207 4.847542 -0.922942 37 1 0 -0.361110 5.022411 0.837536 38 6 0 -1.942835 1.063532 -0.750103 39 1 0 -1.542716 0.437867 0.052642 40 7 0 6.624392 -3.354793 -0.683600 41 1 0 6.248810 -4.061523 -1.316234 42 1 0 7.280137 -2.764241 -1.195265 43 1 0 7.116050 -3.818124 0.080655 44 1 0 5.814913 -2.750031 -0.291003 45 1 0 -1.682637 0.563222 -1.691494 46 6 0 -3.477437 1.126145 -0.617965 47 1 0 -3.728018 1.629239 0.320629 48 1 0 -3.872690 1.755997 -1.426245 49 6 0 -4.151351 -0.222023 -0.670281 50 6 0 -4.086657 -0.933901 -1.992149 51 1 0 -3.065138 -1.254893 -2.224223 52 1 0 -4.729873 -1.812391 -2.039755 53 1 0 -4.393765 -0.257107 -2.796421 54 6 0 -4.767231 -0.700683 0.423254 55 1 0 -4.787504 -0.078507 1.315600 56 6 0 -5.463170 -2.006545 0.555418 57 1 0 -5.179765 -2.515601 1.477339 58 1 0 -5.287718 -2.677669 -0.282557 59 17 0 -7.263200 -1.796433 0.668136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2951002 0.0785074 0.0689725 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.78621 -14.71365 -10.41397 -10.39025 -10.37999 Alpha occ. eigenvalues -- -10.37330 -10.37255 -10.35535 -10.35521 -10.34612 Alpha occ. eigenvalues -- -10.33207 -10.32947 -10.32899 -10.32362 -10.31909 Alpha occ. eigenvalues -- -10.31878 -10.31180 -10.30735 -10.30582 -10.30522 Alpha occ. eigenvalues -- -10.30255 -10.30112 -9.56458 -7.30439 -7.29477 Alpha occ. eigenvalues -- -7.29462 -1.20301 -0.99114 -0.94597 -0.93083 Alpha occ. eigenvalues -- -0.91966 -0.90213 -0.89102 -0.85901 -0.85086 Alpha occ. eigenvalues -- -0.83464 -0.82290 -0.79189 -0.78969 -0.77724 Alpha occ. eigenvalues -- -0.77683 -0.76840 -0.75900 -0.75453 -0.72588 Alpha occ. eigenvalues -- -0.70682 -0.67944 -0.67252 -0.63255 -0.61434 Alpha occ. eigenvalues -- -0.60458 -0.59910 -0.59566 -0.58326 -0.57604 Alpha occ. eigenvalues -- -0.55878 -0.55641 -0.54899 -0.54004 -0.53035 Alpha occ. eigenvalues -- -0.52636 -0.52393 -0.52097 -0.51731 -0.51153 Alpha occ. eigenvalues -- -0.50144 -0.49769 -0.49383 -0.49081 -0.48231 Alpha occ. eigenvalues -- -0.48213 -0.47694 -0.46759 -0.46557 -0.46098 Alpha occ. eigenvalues -- -0.45041 -0.44707 -0.44578 -0.44198 -0.43109 Alpha occ. eigenvalues -- -0.42299 -0.41729 -0.40422 -0.39929 -0.39334 Alpha occ. eigenvalues -- -0.35262 -0.34777 -0.33755 -0.31922 -0.30422 Alpha virt. eigenvalues -- -0.17643 -0.13696 -0.11008 -0.10695 -0.09461 Alpha virt. eigenvalues -- -0.08006 -0.07284 -0.07112 -0.06835 -0.06473 Alpha virt. eigenvalues -- -0.06365 -0.05822 -0.05356 -0.04948 -0.04625 Alpha virt. eigenvalues -- -0.04189 -0.04065 -0.03645 -0.03219 -0.03015 Alpha virt. eigenvalues -- -0.02659 -0.02392 -0.02117 -0.01673 -0.01446 Alpha virt. eigenvalues -- -0.01083 -0.00828 -0.00731 -0.00413 -0.00258 Alpha virt. eigenvalues -- 0.00394 0.00812 0.00919 0.01096 0.01434 Alpha virt. eigenvalues -- 0.01518 0.01732 0.02048 0.02564 0.02683 Alpha virt. eigenvalues -- 0.02992 0.03086 0.03329 0.03638 0.03783 Alpha virt. eigenvalues -- 0.04250 0.04587 0.04817 0.05428 0.05555 Alpha virt. eigenvalues -- 0.06179 0.06327 0.06596 0.06725 0.07093 Alpha virt. eigenvalues -- 0.07675 0.07847 0.07900 0.08076 0.08539 Alpha virt. eigenvalues -- 0.08762 0.08969 0.09180 0.09316 0.09745 Alpha virt. eigenvalues -- 0.10116 0.10401 0.10733 0.10845 0.11230 Alpha virt. eigenvalues -- 0.11325 0.11741 0.11909 0.12464 0.12545 Alpha virt. eigenvalues -- 0.12648 0.13155 0.13421 0.13781 0.13889 Alpha virt. eigenvalues -- 0.14197 0.14435 0.14553 0.14948 0.15022 Alpha virt. eigenvalues -- 0.15203 0.15507 0.15773 0.16049 0.16154 Alpha virt. eigenvalues -- 0.16408 0.16613 0.16801 0.16999 0.17064 Alpha virt. eigenvalues -- 0.17860 0.18026 0.18374 0.18484 0.18777 Alpha virt. eigenvalues -- 0.19140 0.19324 0.19465 0.19889 0.20377 Alpha virt. eigenvalues -- 0.20689 0.20918 0.21048 0.21484 0.22084 Alpha virt. eigenvalues -- 0.22140 0.22520 0.22606 0.23035 0.23434 Alpha virt. eigenvalues -- 0.23604 0.23800 0.24370 0.24970 0.25512 Alpha virt. eigenvalues -- 0.25591 0.26161 0.26371 0.26960 0.27438 Alpha virt. eigenvalues -- 0.27775 0.27962 0.28630 0.28962 0.29188 Alpha virt. eigenvalues -- 0.30326 0.30691 0.31840 0.32232 0.32934 Alpha virt. eigenvalues -- 0.33903 0.34182 0.34980 0.35132 0.36172 Alpha virt. eigenvalues -- 0.37042 0.37159 0.37584 0.38991 0.40061 Alpha virt. eigenvalues -- 0.42117 0.45030 0.45367 0.47823 0.53079 Alpha virt. eigenvalues -- 0.54529 0.55521 0.56338 0.57759 0.58075 Alpha virt. eigenvalues -- 0.58827 0.59214 0.59709 0.59959 0.60939 Alpha virt. eigenvalues -- 0.61105 0.61319 0.61701 0.62417 0.62619 Alpha virt. eigenvalues -- 0.63237 0.63829 0.64370 0.64907 0.65207 Alpha virt. eigenvalues -- 0.65521 0.66228 0.66670 0.66912 0.67217 Alpha virt. eigenvalues -- 0.67598 0.68086 0.68577 0.69267 0.69430 Alpha virt. eigenvalues -- 0.69963 0.70600 0.70758 0.71371 0.71907 Alpha virt. eigenvalues -- 0.72059 0.72698 0.72879 0.73564 0.74325 Alpha virt. eigenvalues -- 0.75295 0.75619 0.76317 0.76947 0.77331 Alpha virt. eigenvalues -- 0.78750 0.79296 0.79456 0.79862 0.80321 Alpha virt. eigenvalues -- 0.81174 0.81552 0.82152 0.82706 0.83680 Alpha virt. eigenvalues -- 0.83904 0.84898 0.85162 0.86273 0.87385 Alpha virt. eigenvalues -- 0.87860 0.88001 0.88804 0.89494 0.89730 Alpha virt. eigenvalues -- 0.90105 0.90566 0.91364 0.92221 0.92286 Alpha virt. eigenvalues -- 0.92710 0.93039 0.93784 0.94274 0.95490 Alpha virt. eigenvalues -- 0.96146 0.96454 0.96781 0.97029 0.97686 Alpha virt. eigenvalues -- 0.98220 0.98772 0.99341 0.99949 1.00777 Alpha virt. eigenvalues -- 1.01090 1.01301 1.02086 1.03527 1.04283 Alpha virt. eigenvalues -- 1.05015 1.05322 1.05977 1.07120 1.08309 Alpha virt. eigenvalues -- 1.09078 1.09518 1.09572 1.10360 1.10970 Alpha virt. eigenvalues -- 1.11295 1.12166 1.12478 1.13203 1.13975 Alpha virt. eigenvalues -- 1.14268 1.15182 1.15501 1.15771 1.17303 Alpha virt. eigenvalues -- 1.18509 1.18629 1.19086 1.19867 1.20044 Alpha virt. eigenvalues -- 1.21644 1.22738 1.23963 1.25327 1.27028 Alpha virt. eigenvalues -- 1.28606 1.28820 1.29510 1.30209 1.31539 Alpha virt. eigenvalues -- 1.34154 1.36192 1.36654 1.36970 1.37554 Alpha virt. eigenvalues -- 1.38814 1.40216 1.40930 1.43041 1.44013 Alpha virt. eigenvalues -- 1.44705 1.46995 1.48035 1.49916 1.51539 Alpha virt. eigenvalues -- 1.55796 1.58630 1.60420 1.60674 1.62285 Alpha virt. eigenvalues -- 1.63791 1.64056 1.65264 1.65741 1.66856 Alpha virt. eigenvalues -- 1.68772 1.69426 1.72439 1.72950 1.73425 Alpha virt. eigenvalues -- 1.74111 1.75087 1.75674 1.76320 1.77090 Alpha virt. eigenvalues -- 1.77353 1.78041 1.79760 1.80402 1.80747 Alpha virt. eigenvalues -- 1.81188 1.82206 1.83236 1.83426 1.84056 Alpha virt. eigenvalues -- 1.84915 1.85363 1.86031 1.87117 1.88091 Alpha virt. eigenvalues -- 1.88979 1.89765 1.91545 1.92433 1.93991 Alpha virt. eigenvalues -- 1.94288 1.94409 1.94932 1.97257 1.97637 Alpha virt. eigenvalues -- 1.98480 1.99242 1.99731 2.00189 2.00299 Alpha virt. eigenvalues -- 2.01101 2.01284 2.02123 2.02964 2.03180 Alpha virt. eigenvalues -- 2.03531 2.03732 2.04703 2.05360 2.06133 Alpha virt. eigenvalues -- 2.06717 2.07053 2.08581 2.08799 2.09259 Alpha virt. eigenvalues -- 2.09473 2.09981 2.11316 2.11458 2.12484 Alpha virt. eigenvalues -- 2.13116 2.13548 2.14405 2.15561 2.15945 Alpha virt. eigenvalues -- 2.17138 2.17838 2.18786 2.19692 2.20563 Alpha virt. eigenvalues -- 2.21405 2.23268 2.23657 2.23857 2.25143 Alpha virt. eigenvalues -- 2.26133 2.26750 2.27426 2.28812 2.29790 Alpha virt. eigenvalues -- 2.31223 2.33210 2.33958 2.34466 2.34796 Alpha virt. eigenvalues -- 2.35509 2.37004 2.37918 2.38730 2.40223 Alpha virt. eigenvalues -- 2.41356 2.41800 2.42531 2.43060 2.43542 Alpha virt. eigenvalues -- 2.44326 2.44996 2.46044 2.47396 2.47747 Alpha virt. eigenvalues -- 2.48487 2.49692 2.49937 2.50482 2.51159 Alpha virt. eigenvalues -- 2.51672 2.51924 2.53670 2.55678 2.56362 Alpha virt. eigenvalues -- 2.57339 2.57765 2.58355 2.58949 2.59680 Alpha virt. eigenvalues -- 2.60488 2.62133 2.62752 2.63957 2.64693 Alpha virt. eigenvalues -- 2.65502 2.66584 2.67044 2.69439 2.69838 Alpha virt. eigenvalues -- 2.71006 2.71820 2.71887 2.72686 2.73559 Alpha virt. eigenvalues -- 2.74526 2.75711 2.75871 2.76419 2.77328 Alpha virt. eigenvalues -- 2.78726 2.78931 2.80231 2.80592 2.81457 Alpha virt. eigenvalues -- 2.81759 2.82425 2.82648 2.82958 2.83287 Alpha virt. eigenvalues -- 2.83795 2.85959 2.86321 2.88691 2.89011 Alpha virt. eigenvalues -- 2.94426 2.98712 2.99220 3.00022 3.01827 Alpha virt. eigenvalues -- 3.04376 3.04532 3.05622 3.08461 3.15245 Alpha virt. eigenvalues -- 3.16806 3.17400 3.19507 3.22023 3.23106 Alpha virt. eigenvalues -- 3.23626 3.23821 3.26804 3.27186 3.28366 Alpha virt. eigenvalues -- 3.30113 3.31245 3.31993 3.34652 3.36330 Alpha virt. eigenvalues -- 3.36621 3.37173 3.39287 3.40157 3.40799 Alpha virt. eigenvalues -- 3.41441 3.42129 3.43240 3.44124 3.44686 Alpha virt. eigenvalues -- 3.45171 3.45218 3.46115 3.47121 3.47961 Alpha virt. eigenvalues -- 3.49333 3.51313 3.51866 3.55492 3.57227 Alpha virt. eigenvalues -- 4.06588 4.24998 4.29466 4.31036 4.32425 Alpha virt. eigenvalues -- 4.34724 4.38662 4.41362 4.44689 4.47206 Alpha virt. eigenvalues -- 4.48940 4.49558 4.51563 4.52172 4.53872 Alpha virt. eigenvalues -- 4.61449 4.63671 4.66853 4.67158 4.68135 Alpha virt. eigenvalues -- 4.70800 4.73126 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.372182 2 C 0.008957 3 C 0.452562 4 C -0.469591 5 C -0.308651 6 C -0.534191 7 H 0.120076 8 H 0.167073 9 H 0.177001 10 H 0.156848 11 H 0.152487 12 H 0.181822 13 C -0.585109 14 H 0.179014 15 H 0.179625 16 H 0.209493 17 C -0.604331 18 H 0.216857 19 H 0.181546 20 H 0.164393 21 C -0.649978 22 H 0.193211 23 H 0.163092 24 H 0.142398 25 C -0.569720 26 H 0.164485 27 H 0.141555 28 C -0.453002 29 H 0.149729 30 H 0.169187 31 C -0.195829 32 H 0.134292 33 C 0.603288 34 C -0.695242 35 H 0.149968 36 H 0.170469 37 H 0.180015 38 C -0.431844 39 H 0.140710 40 N -0.698945 41 H 0.412302 42 H 0.411224 43 H 0.413168 44 H 0.358800 45 H 0.159942 46 C -0.745379 47 H 0.166733 48 H 0.174864 49 C 0.724873 50 C -0.680833 51 H 0.169997 52 H 0.167169 53 H 0.182101 54 C -0.147855 55 H 0.155997 56 C -0.496862 57 H 0.215936 58 H 0.192387 59 Cl -0.060463 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372182 2 C 0.129033 3 C 0.452562 4 C -0.125517 5 C 0.000683 6 C -0.352369 13 C -0.016977 17 C -0.041535 21 C -0.151276 25 C -0.263680 28 C -0.134086 31 C -0.061537 33 C 0.603288 34 C -0.194791 38 C -0.131192 40 N 0.896549 46 C -0.403782 49 C 0.724873 50 C -0.161567 54 C 0.008142 56 C -0.088540 59 Cl -0.060463 APT charges: 1 1 C 0.593224 2 C -0.859059 3 C 1.177019 4 C -0.583103 5 C -0.847753 6 C -1.046441 7 H 0.086549 8 H 0.048310 9 H 0.504530 10 H 0.556243 11 H 0.630919 12 H 0.187748 13 C -1.330947 14 H 0.220972 15 H 1.107771 16 H 0.119564 17 C -1.573998 18 H 0.060463 19 H 1.103844 20 H 0.344694 21 C -1.974254 22 H 0.391560 23 H 0.450349 24 H 0.705074 25 C -1.016687 26 H 0.464159 27 H 0.598552 28 C -0.750891 29 H 0.112349 30 H 0.677822 31 C -1.179048 32 H 0.655809 33 C 1.205891 34 C -2.210487 35 H 0.357663 36 H 0.598780 37 H 0.685424 38 C -0.538375 39 H 0.073905 40 N -2.232856 41 H 0.628752 42 H 1.085161 43 H 1.375615 44 H -0.005260 45 H 0.303654 46 C -1.257478 47 H 0.423114 48 H 0.647788 49 C -0.215946 50 C -1.568420 51 H -0.074987 52 H 0.812409 53 H 0.626588 54 C 0.558163 55 H 0.333524 56 C -1.143517 57 H 0.499488 58 H 0.499817 59 Cl -0.103758 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.593224 2 C -0.772510 3 C 1.177019 4 C -0.030263 5 C 0.339408 6 C -0.858693 13 C 0.117361 17 C -0.064997 21 C -0.427271 25 C 0.046025 28 C 0.039280 31 C -0.523239 33 C 1.205891 34 C -0.568620 38 C -0.160815 40 N 0.851412 46 C -0.186575 49 C -0.215946 50 C -0.204409 54 C 0.891687 56 C -0.144211 59 Cl -0.103758 Electronic spatial extent (au): = 15542.9283 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 30.6283 Y= -11.8556 Z= -2.1770 Tot= 32.9149 Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8501 YY= -92.8285 ZZ= -132.2212 XY= -88.0750 XZ= -7.3914 YZ= 8.6679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 82.2499 YY= -21.4286 ZZ= -60.8213 XY= -88.0750 XZ= -7.3914 YZ= 8.6679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1442.2503 YYY= -191.6040 ZZZ= 5.7286 XYY= 297.4338 XXY= -541.1257 XXZ= -117.8131 XZZ= 25.9861 YZZ= -25.5395 YYZ= -27.7680 XYZ= 48.3421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9155.6563 YYYY= -2980.4889 ZZZZ= -1329.6937 XXXY= -4210.5481 XXXZ= -563.7145 YYYX= -1014.7436 YYYZ= 187.5331 ZZZX= -105.2900 ZZZY= 67.6866 XXYY= -1217.2280 XXZZ= -2505.8505 YYZZ= -764.0108 XXYZ= 407.4757 YYXZ= -216.2570 ZZXY= -84.8097 N-N= 1.887400354583D+03 E-N=-6.790360533122D+03 KE= 1.289657257260D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 355.616 22.491 323.682 -9.762 9.147 377.113 This type of calculation cannot be archived. AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 2 days 23 hours 39 minutes 5.8 seconds. Elapsed time: 0 days 4 hours 44 minutes 17.0 seconds. File lengths (MBytes): RWF= 1967 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 23 22:05:09 2026.