Entering Link 1 = C:\G09W\l1.exe PID= 5060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08953 -1.63423 1.16041 C 0.70842 -1.56397 0.04611 C 1.55121 -0.36577 -0.20467 C 1.06033 0.90776 0.38819 C -0.11643 0.79211 1.26985 C -0.51679 -0.41497 1.77596 H 3.04065 -1.39654 -1.33513 H -0.51465 -2.57454 1.49755 H 0.91011 -2.44477 -0.56626 C 2.69154 -0.47017 -0.90183 C 1.64278 2.09546 0.16026 H -0.51963 1.72391 1.66832 H -1.24981 -0.47068 2.5831 H 2.50985 2.22561 -0.46929 S -1.42148 0.3603 -0.79332 O -2.76531 0.54637 -0.3683 O -0.6945 -0.83205 -1.17703 H 3.35808 0.36031 -1.08605 H 1.29836 3.01997 0.59791 Add virtual bond connecting atoms O17 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3723 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4311 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4862 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4881 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3406 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4749 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3423 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3687 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4217 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4482 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6347 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6142 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.1728 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5315 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4427 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.168 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8142 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 89.9737 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 94.6929 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.8286 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.485 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.671 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.7369 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.1242 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.1358 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.5704 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.5088 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.6768 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.3292 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.358 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9818 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3709 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6022 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0266 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6615 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.4073 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.9276 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 131.4108 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.4309 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 24.4081 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -168.5693 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -69.2155 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -164.386 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.6366 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 101.9904 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.9974 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 172.4618 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.4222 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.037 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -26.6688 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 151.9546 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.7277 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.6489 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 70.4813 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -110.8953 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 53.2869 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) -67.4383 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 175.6524 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 6.4396 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -174.1995 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -172.1349 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 7.2259 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.8492 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -177.9284 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.6397 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.5827 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 15.856 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -176.8094 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -163.5186 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 3.8159 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 0.0823 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) -179.1833 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 179.4096 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) 0.1441 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -19.5774 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 167.1371 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 173.6096 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 0.3241 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) -108.1155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089531 -1.634231 1.160406 2 6 0 0.708423 -1.563968 0.046112 3 6 0 1.551211 -0.365772 -0.204674 4 6 0 1.060333 0.907756 0.388194 5 6 0 -0.116427 0.792107 1.269854 6 6 0 -0.516793 -0.414969 1.775963 7 1 0 3.040650 -1.396542 -1.335125 8 1 0 -0.514651 -2.574540 1.497549 9 1 0 0.910112 -2.444765 -0.566261 10 6 0 2.691536 -0.470169 -0.901833 11 6 0 1.642784 2.095463 0.160257 12 1 0 -0.519631 1.723914 1.668324 13 1 0 -1.249813 -0.470680 2.583096 14 1 0 2.509846 2.225612 -0.469291 15 16 0 -1.421479 0.360299 -0.793320 16 8 0 -2.765312 0.546374 -0.368304 17 8 0 -0.694503 -0.832045 -1.177034 18 1 0 3.358080 0.360312 -1.086052 19 1 0 1.298361 3.019967 0.597908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372341 0.000000 3 C 2.482834 1.486223 0.000000 4 C 2.894857 2.519976 1.488062 0.000000 5 C 2.428954 2.780110 2.509170 1.474945 0.000000 6 C 1.431106 2.411169 2.863911 2.482505 1.368748 7 H 4.010262 2.715719 2.135143 3.493032 4.641469 8 H 1.085621 2.150310 3.470447 3.979652 3.397755 9 H 2.153516 1.091551 2.205440 3.488975 3.860368 10 C 3.652698 2.455144 1.340623 2.494728 3.767522 11 C 4.232237 3.778557 2.489827 1.342331 2.454540 12 H 3.423464 3.866504 3.487592 2.191149 1.090695 13 H 2.173511 3.386186 3.953277 3.471953 2.145647 14 H 4.930625 4.227491 2.775657 2.138484 3.460762 15 S 3.093425 2.990641 3.116179 2.802691 2.479174 16 O 3.775155 4.085599 4.414879 3.916433 3.124186 17 O 2.544233 2.000000 2.491210 2.925115 2.993209 18 H 4.572832 3.464871 2.137475 2.784374 4.220064 19 H 4.889193 4.654564 3.488739 2.135901 2.723325 6 7 8 9 10 6 C 0.000000 7 H 4.826775 0.000000 8 H 2.177445 4.695944 0.000000 9 H 3.412058 2.495820 2.511196 0.000000 10 C 4.179356 1.080643 4.523831 2.680505 0.000000 11 C 3.684637 4.047752 5.315243 4.655997 2.968229 12 H 2.141592 5.606563 4.301848 4.941196 4.661684 13 H 1.091735 5.883685 2.478932 4.298923 5.261080 14 H 4.601562 3.761837 6.004790 4.937709 2.736300 15 S 2.832086 4.826038 3.831931 3.654621 4.197421 16 O 3.252368 6.198295 4.276329 4.742873 5.576307 17 O 2.987595 3.780875 3.197191 2.355568 3.416424 18 H 4.879224 1.802591 5.503308 3.759147 1.080702 19 H 4.059727 5.126182 5.949359 5.600832 4.046135 11 12 13 14 15 11 C 0.000000 12 H 2.662396 0.000000 13 H 4.563152 2.487211 0.000000 14 H 1.079382 3.741501 5.542751 0.000000 15 S 3.648261 2.955075 3.481405 4.363451 0.000000 16 O 4.702166 3.252313 3.470144 5.536906 1.421671 17 O 3.977633 3.828782 3.818053 4.485311 1.448245 18 H 2.739758 4.947994 5.948603 2.139916 4.788515 19 H 1.079293 2.476013 4.755920 1.799336 4.050541 16 17 18 19 16 O 0.000000 17 O 2.615785 0.000000 18 H 6.168121 4.225331 0.000000 19 H 4.854448 4.686142 3.761905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089531 -1.634231 1.160406 2 6 0 0.708423 -1.563968 0.046112 3 6 0 1.551211 -0.365772 -0.204674 4 6 0 1.060333 0.907756 0.388194 5 6 0 -0.116427 0.792107 1.269854 6 6 0 -0.516793 -0.414969 1.775963 7 1 0 3.040650 -1.396542 -1.335125 8 1 0 -0.514651 -2.574540 1.497549 9 1 0 0.910112 -2.444765 -0.566261 10 6 0 2.691536 -0.470169 -0.901833 11 6 0 1.642784 2.095463 0.160257 12 1 0 -0.519631 1.723914 1.668324 13 1 0 -1.249813 -0.470680 2.583096 14 1 0 2.509846 2.225612 -0.469291 15 16 0 -1.421479 0.360299 -0.793320 16 8 0 -2.765312 0.546374 -0.368304 17 8 0 -0.694503 -0.832045 -1.177034 18 1 0 3.358080 0.360312 -1.086052 19 1 0 1.298361 3.019967 0.597908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5083555 0.9307529 0.8598073 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.169188942831 -3.088248932494 2.192849585906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.338725591250 -2.955471189723 0.087139094388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.931364226222 -0.691208985455 -0.386777763574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.003739376431 1.715410209090 0.733580389378 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.220014759951 1.496865396168 2.399676331698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.976596980700 -0.784177623012 3.356083735086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.745995918702 -2.639082149182 -2.523020560221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.972549416023 -4.865175377761 2.829957523525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.719862471989 -4.619936319749 -1.070078166786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.086266167650 -0.888490845311 -1.704217344650 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.104412378035 3.959851103520 0.302841883826 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -0.981959796956 3.257725477573 3.152675503869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.361804036527 -0.889456077974 4.881344057901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.742922112050 4.205796978166 -0.886831423680 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.686205674854 0.680866672385 -1.499157492793 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.225681993483 1.032497604874 -0.695993650698 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -1.312420255943 -1.572337020792 -2.224271866147 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.345851871116 0.680890732666 -2.052340803124 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.453547332074 5.706910508752 1.129882415610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5337931144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.524293442101E-02 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.76D-04 Max=3.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.44D-05 Max=9.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.36D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.35D-06 Max=8.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.58D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.16D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.02D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.50D-09 Max=4.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17710 -1.11085 -1.08144 -1.01605 -0.99303 Alpha occ. eigenvalues -- -0.90251 -0.84486 -0.77215 -0.74549 -0.71957 Alpha occ. eigenvalues -- -0.63311 -0.60893 -0.60033 -0.58158 -0.54790 Alpha occ. eigenvalues -- -0.54351 -0.52703 -0.52427 -0.51234 -0.49184 Alpha occ. eigenvalues -- -0.47758 -0.45454 -0.44377 -0.43602 -0.42900 Alpha occ. eigenvalues -- -0.40289 -0.37690 -0.35043 -0.31523 Alpha virt. eigenvalues -- -0.03017 -0.01665 0.01396 0.02874 0.04638 Alpha virt. eigenvalues -- 0.08396 0.10112 0.13536 0.13697 0.15080 Alpha virt. eigenvalues -- 0.16518 0.17774 0.18989 0.19617 0.20563 Alpha virt. eigenvalues -- 0.21108 0.21272 0.21454 0.21868 0.22242 Alpha virt. eigenvalues -- 0.22360 0.22875 0.23519 0.28045 0.29035 Alpha virt. eigenvalues -- 0.29499 0.30196 0.33229 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17710 -1.11085 -1.08144 -1.01605 -0.99303 1 1 C 1S 0.07103 -0.23586 -0.20808 0.34996 0.16961 2 1PX -0.00235 -0.03188 -0.03124 -0.02031 0.07689 3 1PY 0.03473 -0.08120 -0.06964 0.08363 -0.04673 4 1PZ -0.01723 0.05092 0.02202 0.00803 -0.10342 5 2 C 1S 0.06132 -0.26826 -0.21359 0.11627 0.37577 6 1PX -0.02241 0.02070 -0.01797 -0.12297 0.04642 7 1PY 0.02921 -0.08114 -0.05086 -0.04392 0.01381 8 1PZ 0.01191 -0.03727 -0.05630 0.11837 -0.00460 9 3 C 1S 0.05276 -0.28357 -0.26599 -0.31281 0.29648 10 1PX -0.02767 0.05536 0.01436 -0.13364 0.06779 11 1PY 0.00365 -0.00357 -0.01196 -0.09670 -0.18642 12 1PZ 0.01075 -0.03025 -0.03256 0.07122 -0.07805 13 4 C 1S 0.06687 -0.27107 -0.27270 -0.29689 -0.32414 14 1PX -0.02659 0.02286 0.00505 -0.13622 0.06044 15 1PY -0.01940 0.05850 0.03495 -0.07179 -0.17730 16 1PZ 0.00208 0.00040 -0.01127 0.09545 -0.07502 17 5 C 1S 0.09765 -0.23409 -0.24440 0.14711 -0.35421 18 1PX -0.01245 -0.04455 -0.03720 -0.09596 -0.04619 19 1PY -0.03273 0.07578 0.06104 -0.14184 -0.03038 20 1PZ -0.02762 0.03219 0.01594 0.08300 0.01802 21 6 C 1S 0.09101 -0.23036 -0.23274 0.38542 -0.14274 22 1PX 0.00633 -0.05587 -0.04978 0.02409 -0.00547 23 1PY 0.01161 -0.00646 -0.01781 -0.03392 -0.13555 24 1PZ -0.04103 0.07498 0.05840 -0.05445 0.00120 25 7 H 1S 0.00304 -0.04119 -0.04747 -0.11744 0.14063 26 8 H 1S 0.01864 -0.06553 -0.06027 0.13013 0.06740 27 9 H 1S 0.01415 -0.08381 -0.06629 0.02444 0.17274 28 10 C 1S 0.01101 -0.12433 -0.14240 -0.34266 0.30808 29 1PX -0.01020 0.06510 0.06105 0.08503 -0.08964 30 1PY 0.00136 -0.00679 -0.00947 -0.04225 -0.04614 31 1PZ 0.00519 -0.03909 -0.04284 -0.05656 0.04379 32 11 C 1S 0.01817 -0.11637 -0.14160 -0.32360 -0.32804 33 1PX -0.00967 0.02994 0.02970 0.01949 0.07946 34 1PY -0.01287 0.06579 0.06944 0.10580 0.07093 35 1PZ 0.00229 -0.00891 -0.01326 0.00514 -0.04599 36 12 H 1S 0.03146 -0.06586 -0.08209 0.03776 -0.16470 37 13 H 1S 0.02686 -0.06354 -0.07176 0.14796 -0.05939 38 14 H 1S 0.00472 -0.04094 -0.05136 -0.14437 -0.10051 39 15 S 1S 0.62071 0.04997 0.08343 -0.03187 -0.01785 40 1PX -0.13299 -0.30942 0.21872 0.00256 -0.04040 41 1PY -0.16769 0.15008 -0.21534 0.00705 -0.01295 42 1PZ 0.04129 0.06284 -0.14095 0.03725 -0.01720 43 1D 0 -0.04890 -0.00655 -0.01082 0.00579 -0.00493 44 1D+1 -0.04747 -0.02188 0.00007 0.00583 -0.00444 45 1D-1 0.02740 -0.00644 0.02173 -0.00554 -0.00369 46 1D+2 0.03475 0.05111 -0.04923 -0.00143 0.00617 47 1D-2 -0.06188 0.01317 -0.03417 0.00544 -0.00262 48 16 O 1S 0.46864 0.45509 -0.33005 -0.02184 0.06025 49 1PX 0.24763 0.14358 -0.08548 -0.00708 0.00570 50 1PY -0.06342 -0.00879 -0.01209 0.00121 -0.00570 51 1PZ -0.07662 -0.05317 0.01373 0.01235 -0.01040 52 17 O 1S 0.40522 -0.36161 0.51848 -0.04910 0.02434 53 1PX -0.13346 -0.00327 -0.10342 0.01461 0.03725 54 1PY 0.17685 -0.08269 0.14855 -0.02916 -0.03039 55 1PZ 0.08212 -0.06244 0.01563 0.02389 0.02164 56 18 H 1S 0.00332 -0.04255 -0.05236 -0.15053 0.09081 57 19 H 1S 0.00647 -0.03701 -0.04788 -0.10893 -0.14560 6 7 8 9 10 O O O O O Eigenvalues -- -0.90251 -0.84486 -0.77215 -0.74549 -0.71957 1 1 C 1S -0.27015 0.30894 -0.10820 0.09445 -0.24020 2 1PX -0.09547 -0.13596 0.09369 0.03798 0.01527 3 1PY 0.11389 0.01202 -0.09541 -0.08196 0.15020 4 1PZ 0.15307 0.15951 -0.15702 -0.05184 0.01568 5 2 C 1S -0.32553 -0.18777 0.26039 0.02930 0.13313 6 1PX 0.10769 -0.09843 0.01456 -0.01854 0.18647 7 1PY 0.08010 -0.09180 -0.17501 -0.08119 0.12131 8 1PZ -0.09716 0.09427 -0.10401 0.09936 -0.15145 9 3 C 1S 0.12448 -0.15939 -0.22347 -0.09965 0.19133 10 1PX 0.18230 0.21259 0.06611 0.04735 -0.09203 11 1PY 0.01415 0.05197 -0.27353 -0.02508 -0.16764 12 1PZ -0.10627 -0.10707 -0.11542 -0.01946 -0.00463 13 4 C 1S -0.13743 -0.14690 -0.21909 -0.02047 -0.20340 14 1PX -0.07731 0.17475 -0.11983 -0.08844 0.14148 15 1PY -0.15015 0.19317 0.24531 0.05175 -0.01067 16 1PZ 0.04269 -0.07854 0.13532 0.03482 -0.12249 17 5 C 1S 0.27569 -0.23501 0.27680 0.05414 -0.13271 18 1PX -0.11089 -0.09048 -0.10636 -0.00454 -0.18427 19 1PY -0.10490 -0.06879 0.14346 0.08308 -0.15145 20 1PZ 0.10717 0.09361 0.11170 -0.08759 0.13814 21 6 C 1S 0.28837 0.27931 -0.06252 -0.13625 0.20677 22 1PX -0.03092 -0.06538 -0.01778 0.01886 -0.10214 23 1PY 0.18900 -0.22051 0.23013 -0.01023 0.09295 24 1PZ 0.03287 0.05917 0.01544 -0.06865 0.09472 25 7 H 1S 0.16111 0.12835 0.18031 0.08769 -0.15057 26 8 H 1S -0.12909 0.19167 -0.05080 0.06600 -0.18910 27 9 H 1S -0.13987 -0.07964 0.24093 0.01401 0.07186 28 10 C 1S 0.36627 0.26875 0.16682 0.10924 -0.22907 29 1PX -0.02280 0.08401 0.10056 0.07632 -0.19468 30 1PY -0.00049 0.04096 -0.12160 -0.02114 -0.04263 31 1PZ 0.01383 -0.03835 -0.09261 -0.04438 0.09582 32 11 C 1S -0.32223 0.31990 0.18138 -0.02562 0.24258 33 1PX 0.02456 0.07366 -0.01409 -0.03380 0.13217 34 1PY 0.02448 0.05502 0.17741 0.01956 0.16964 35 1PZ -0.01029 -0.03969 0.04300 0.01449 -0.07627 36 12 H 1S 0.11729 -0.09846 0.24597 0.05012 -0.06671 37 13 H 1S 0.14731 0.18226 -0.02149 -0.09997 0.17554 38 14 H 1S -0.12694 0.20482 0.08348 -0.02739 0.20812 39 15 S 1S 0.02628 -0.01941 -0.08456 0.48696 0.16232 40 1PX 0.02347 -0.03024 -0.01039 0.05981 0.00552 41 1PY 0.00168 -0.03892 0.00772 0.04547 0.01170 42 1PZ 0.01334 -0.03774 0.03319 0.00356 -0.00205 43 1D 0 0.00566 -0.00121 0.00166 0.00789 0.00228 44 1D+1 0.00160 -0.00443 0.00125 0.00818 -0.00110 45 1D-1 0.00405 0.00389 -0.00181 -0.00092 -0.00401 46 1D+2 -0.00514 -0.00835 0.00091 -0.00988 0.00305 47 1D-2 0.00051 -0.00241 0.00223 0.00588 -0.00067 48 16 O 1S -0.05457 -0.00503 0.07170 -0.47506 -0.16351 49 1PX 0.00374 -0.00866 -0.02897 0.24188 0.09834 50 1PY 0.00137 -0.01057 0.00865 -0.02208 -0.01349 51 1PZ 0.00813 -0.00874 0.02231 -0.06741 -0.02876 52 17 O 1S -0.02602 0.02951 0.12969 -0.47458 -0.15132 53 1PX -0.03348 -0.06647 0.06174 -0.15038 0.00008 54 1PY 0.04024 0.00474 -0.09597 0.23931 0.08148 55 1PZ -0.03002 -0.02956 0.00727 0.07158 0.03050 56 18 H 1S 0.15407 0.18231 0.07623 0.07333 -0.19997 57 19 H 1S -0.14330 0.15252 0.18735 0.00706 0.16171 11 12 13 14 15 O O O O O Eigenvalues -- -0.63311 -0.60893 -0.60033 -0.58158 -0.54790 1 1 C 1S -0.04819 -0.05391 0.17956 0.04615 0.02441 2 1PX 0.13378 0.07796 0.05839 -0.25062 -0.02937 3 1PY 0.30140 -0.16600 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0.97724 25 7 H 1S 0.84175 26 8 H 1S 0.83254 27 9 H 1S 0.85322 28 10 C 1S 1.12350 29 1PX 1.04044 30 1PY 1.14760 31 1PZ 1.02562 32 11 C 1S 1.12151 33 1PX 1.10776 34 1PY 1.06327 35 1PZ 1.10346 36 12 H 1S 0.83337 37 13 H 1S 0.85377 38 14 H 1S 0.83870 39 15 S 1S 1.88749 40 1PX 0.79397 41 1PY 0.86393 42 1PZ 0.79599 43 1D 0 0.06194 44 1D+1 0.09420 45 1D-1 0.04495 46 1D+2 0.10704 47 1D-2 0.17812 48 16 O 1S 1.87364 49 1PX 1.46924 50 1PY 1.65313 51 1PZ 1.60939 52 17 O 1S 1.88357 53 1PX 1.55696 54 1PY 1.58056 55 1PZ 1.58513 56 18 H 1S 0.84089 57 19 H 1S 0.83976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.931900 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.991633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.911915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027757 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841747 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832543 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.337172 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.395993 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833372 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838700 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.827633 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.605404 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606220 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840887 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.839758 Mulliken charges: 1 1 C -0.322661 2 C 0.068100 3 C 0.008367 4 C 0.088085 5 C -0.307716 6 C -0.027757 7 H 0.158253 8 H 0.167457 9 H 0.146784 10 C -0.337172 11 C -0.395993 12 H 0.166628 13 H 0.146227 14 H 0.161300 15 S 1.172367 16 O -0.605404 17 O -0.606220 18 H 0.159113 19 H 0.160242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155204 2 C 0.214884 3 C 0.008367 4 C 0.088085 5 C -0.141088 6 C 0.118470 10 C -0.019806 11 C -0.074452 15 S 1.172367 16 O -0.605404 17 O -0.606220 APT charges: 1 1 C -0.322661 2 C 0.068100 3 C 0.008367 4 C 0.088085 5 C -0.307716 6 C -0.027757 7 H 0.158253 8 H 0.167457 9 H 0.146784 10 C -0.337172 11 C -0.395993 12 H 0.166628 13 H 0.146227 14 H 0.161300 15 S 1.172367 16 O -0.605404 17 O -0.606220 18 H 0.159113 19 H 0.160242 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.155204 2 C 0.214884 3 C 0.008367 4 C 0.088085 5 C -0.141088 6 C 0.118470 10 C -0.019806 11 C -0.074452 15 S 1.172367 16 O -0.605404 17 O -0.606220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9426 Y= 0.4001 Z= -0.1552 Tot= 1.9895 N-N= 3.465337931144D+02 E-N=-6.213170924445D+02 KE=-3.449946891209D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177103 -0.916265 2 O -1.110853 -1.003779 3 O -1.081440 -0.966542 4 O -1.016050 -1.024287 5 O -0.993026 -1.005224 6 O -0.902513 -0.911886 7 O -0.844859 -0.860761 8 O -0.772148 -0.772986 9 O -0.745494 -0.629663 10 O -0.719571 -0.719226 11 O -0.633115 -0.627820 12 O -0.608927 -0.580480 13 O -0.600331 -0.604223 14 O -0.581583 -0.485595 15 O -0.547899 -0.392181 16 O -0.543505 -0.439188 17 O -0.527026 -0.519192 18 O -0.524266 -0.460129 19 O -0.512343 -0.527264 20 O -0.491840 -0.478606 21 O -0.477582 -0.398680 22 O -0.454545 -0.435851 23 O -0.443768 -0.361100 24 O -0.436024 -0.361370 25 O -0.429001 -0.385661 26 O -0.402893 -0.400898 27 O -0.376900 -0.366545 28 O -0.350428 -0.265658 29 O -0.315235 -0.348675 30 V -0.030171 -0.306157 31 V -0.016653 -0.144099 32 V 0.013964 -0.136574 33 V 0.028742 -0.277549 34 V 0.046382 -0.220757 35 V 0.083955 -0.213536 36 V 0.101122 -0.062723 37 V 0.135365 -0.220881 38 V 0.136969 -0.222908 39 V 0.150802 -0.239852 40 V 0.165175 -0.190782 41 V 0.177743 -0.210231 42 V 0.189893 -0.231532 43 V 0.196167 -0.212739 44 V 0.205631 -0.191420 45 V 0.211077 -0.234655 46 V 0.212721 -0.246655 47 V 0.214536 -0.231715 48 V 0.218683 -0.233174 49 V 0.222417 -0.236254 50 V 0.223598 -0.238014 51 V 0.228750 -0.244632 52 V 0.235193 -0.245989 53 V 0.280452 -0.064583 54 V 0.290351 -0.126231 55 V 0.294990 -0.102258 56 V 0.301956 -0.107965 57 V 0.332286 -0.044387 Total kinetic energy from orbitals=-3.449946891209D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.801 -12.423 97.734 -28.662 3.658 62.926 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023093 -0.000022418 -0.000014734 2 6 0.008528889 -0.004459092 0.007466840 3 6 -0.000002517 -0.000000774 -0.000003667 4 6 0.000006086 -0.000000279 -0.000005632 5 6 0.001041897 0.000337716 0.001653803 6 6 -0.000003270 0.000028188 0.000005322 7 1 -0.000000192 -0.000001048 0.000000808 8 1 -0.000003411 0.000004848 0.000000996 9 1 0.000003627 0.000003977 0.000000261 10 6 -0.000003583 0.000004351 0.000004954 11 6 -0.000003611 -0.000002521 0.000007523 12 1 0.000001769 -0.000001666 -0.000001052 13 1 0.000001676 -0.000003460 -0.000004014 14 1 -0.000000640 -0.000000174 -0.000001632 15 16 -0.001032065 -0.000336458 -0.001650037 16 8 -0.000006625 -0.000005839 0.000000379 17 8 -0.008549290 0.004457429 -0.007457225 18 1 -0.000002400 -0.000001320 -0.000001285 19 1 0.000000567 -0.000001459 -0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549290 RMS 0.002312387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013801118 RMS 0.001674751 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02065 0.00188 0.00767 0.01049 0.01135 Eigenvalues --- 0.01702 0.01833 0.01939 0.01976 0.02084 Eigenvalues --- 0.02353 0.02830 0.03824 0.04078 0.04418 Eigenvalues --- 0.04529 0.06134 0.07704 0.08153 0.08531 Eigenvalues --- 0.08601 0.10190 0.10540 0.10705 0.10812 Eigenvalues --- 0.11013 0.13357 0.13655 0.14878 0.15340 Eigenvalues --- 0.17658 0.17883 0.25935 0.26025 0.26853 Eigenvalues --- 0.26883 0.26983 0.27524 0.27951 0.28009 Eigenvalues --- 0.28109 0.36950 0.37915 0.38937 0.45477 Eigenvalues --- 0.49322 0.56441 0.58995 0.69042 0.75511 Eigenvalues --- 0.76926 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.74509 -0.22450 0.22330 0.21100 -0.19608 D30 D37 D4 D12 R19 1 0.18475 -0.17889 0.16222 -0.15808 0.13659 RFO step: Lambda0=4.868353546D-03 Lambda=-1.63036007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07719131 RMS(Int)= 0.00299210 Iteration 2 RMS(Cart)= 0.00437493 RMS(Int)= 0.00121835 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00121831 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59335 0.00027 0.00000 0.03541 0.03544 2.62879 R2 2.70440 0.00035 0.00000 -0.04091 -0.04078 2.66362 R3 2.05153 0.00000 0.00000 -0.00123 -0.00123 2.05030 R4 2.80855 0.00022 0.00000 0.00807 0.00791 2.81647 R5 2.06273 0.00000 0.00000 0.00021 0.00021 2.06295 R6 3.77945 0.01380 0.00000 -0.19382 -0.19382 3.58563 R7 2.81203 0.00031 0.00000 -0.00005 -0.00017 2.81186 R8 2.53341 -0.00001 0.00000 -0.00226 -0.00226 2.53115 R9 2.78724 0.00014 0.00000 0.00451 0.00455 2.79179 R10 2.53664 -0.00001 0.00000 -0.00197 -0.00197 2.53467 R11 2.58656 0.00005 0.00000 0.03726 0.03735 2.62391 R12 2.06112 0.00000 0.00000 0.00088 0.00088 2.06199 R13 2.06308 0.00000 0.00000 0.00117 0.00117 2.06425 R14 2.04212 0.00000 0.00000 0.00034 0.00034 2.04246 R15 2.04223 0.00000 0.00000 0.00112 0.00112 2.04335 R16 2.03974 0.00000 0.00000 -0.00037 -0.00037 2.03936 R17 2.03957 0.00000 0.00000 -0.00018 -0.00018 2.03939 R18 2.68657 0.00001 0.00000 0.01643 0.01643 2.70300 R19 2.73679 -0.00020 0.00000 0.04878 0.04878 2.78557 A1 2.07057 0.00042 0.00000 -0.01491 -0.01793 2.05263 A2 2.12257 -0.00027 0.00000 -0.00932 -0.00794 2.11463 A3 2.07996 -0.00008 0.00000 0.02083 0.02214 2.10210 A4 2.10367 -0.00075 0.00000 -0.02408 -0.02786 2.07581 A5 2.11958 0.00032 0.00000 -0.00379 -0.00428 2.11530 A6 1.67845 0.00134 0.00000 0.03789 0.03837 1.71682 A7 2.03879 0.00028 0.00000 0.00818 0.00768 2.04647 A8 1.57034 0.00122 0.00000 0.02869 0.02945 1.59979 A9 1.65270 -0.00192 0.00000 0.02259 0.02226 1.67496 A10 2.02159 0.00040 0.00000 -0.01245 -0.01540 2.00619 A11 2.10286 -0.00018 0.00000 0.00355 0.00501 2.10787 A12 2.15847 -0.00023 0.00000 0.00902 0.01048 2.16895 A13 2.01999 0.00010 0.00000 -0.01225 -0.01511 2.00488 A14 2.14892 -0.00005 0.00000 0.00432 0.00574 2.15466 A15 2.11422 -0.00006 0.00000 0.00799 0.00942 2.12363 A16 2.12180 -0.00028 0.00000 -0.02285 -0.02913 2.09267 A17 2.03346 0.00015 0.00000 0.00254 -0.00049 2.03297 A18 2.10621 0.00017 0.00000 -0.01122 -0.01375 2.09246 A19 2.10014 0.00014 0.00000 -0.00976 -0.01280 2.08734 A20 2.06574 -0.00007 0.00000 0.01824 0.01947 2.08520 A21 2.11153 -0.00003 0.00000 -0.01190 -0.01064 2.10089 A22 2.15323 0.00000 0.00000 0.00192 0.00192 2.15515 A23 2.15726 0.00000 0.00000 -0.00214 -0.00214 2.15513 A24 1.97269 0.00000 0.00000 0.00022 0.00022 1.97290 A25 2.15830 0.00000 0.00000 0.00010 0.00010 2.15840 A26 2.15386 0.00000 0.00000 0.00001 0.00001 2.15387 A27 1.97096 0.00000 0.00000 -0.00013 -0.00013 1.97083 A28 2.29355 -0.00002 0.00000 -0.05612 -0.05612 2.23743 A29 2.08446 0.00538 0.00000 0.00725 0.00725 2.09172 D1 0.42600 0.00004 0.00000 0.13929 0.13856 0.56456 D2 -2.94209 -0.00071 0.00000 0.03632 0.03648 -2.90561 D3 -1.20804 -0.00207 0.00000 0.08657 0.08677 -1.12127 D4 -2.86908 0.00058 0.00000 0.11544 0.11490 -2.75417 D5 0.04602 -0.00017 0.00000 0.01247 0.01282 0.05883 D6 1.78007 -0.00153 0.00000 0.06272 0.06311 1.84318 D7 -0.01741 -0.00028 0.00000 0.00397 0.00412 -0.01329 D8 3.01003 0.00012 0.00000 -0.03040 -0.03069 2.97934 D9 -3.00933 -0.00079 0.00000 0.02984 0.03027 -2.97907 D10 0.01810 -0.00038 0.00000 -0.00453 -0.00455 0.01355 D11 -0.46546 -0.00008 0.00000 -0.12120 -0.12043 -0.58589 D12 2.65211 -0.00044 0.00000 -0.11595 -0.11554 2.53657 D13 2.89249 0.00062 0.00000 -0.02158 -0.02106 2.87143 D14 -0.27312 0.00026 0.00000 -0.01632 -0.01617 -0.28930 D15 1.23013 0.00214 0.00000 -0.06185 -0.06183 1.16830 D16 -1.93549 0.00178 0.00000 -0.05659 -0.05694 -1.99243 D17 0.93003 -0.00038 0.00000 -0.05024 -0.05127 0.87876 D18 -1.17702 0.00014 0.00000 -0.03198 -0.03112 -1.20814 D19 3.06571 -0.00017 0.00000 -0.04376 -0.04359 3.02212 D20 0.11239 0.00037 0.00000 -0.03151 -0.03185 0.08055 D21 -3.04035 0.00002 0.00000 -0.02492 -0.02550 -3.06585 D22 -3.00432 0.00075 0.00000 -0.03685 -0.03682 -3.04115 D23 0.12612 0.00040 0.00000 -0.03027 -0.03048 0.09564 D24 0.03227 0.00019 0.00000 -0.00365 -0.00346 0.02882 D25 -3.10544 0.00019 0.00000 -0.00309 -0.00290 -3.10834 D26 -3.13530 -0.00019 0.00000 0.00172 0.00153 -3.13377 D27 0.01017 -0.00019 0.00000 0.00228 0.00209 0.01226 D28 0.27674 -0.00043 0.00000 0.17217 0.17118 0.44792 D29 -3.08591 -0.00022 0.00000 0.01277 0.01231 -3.07360 D30 -2.85394 -0.00009 0.00000 0.16575 0.16498 -2.68895 D31 0.06660 0.00013 0.00000 0.00634 0.00611 0.07271 D32 0.00144 0.00018 0.00000 -0.00313 -0.00304 -0.00160 D33 -3.12734 0.00018 0.00000 -0.00116 -0.00106 -3.12840 D34 3.13129 -0.00018 0.00000 0.00367 0.00358 3.13487 D35 0.00251 -0.00018 0.00000 0.00565 0.00555 0.00806 D36 -0.34169 0.00039 0.00000 -0.16515 -0.16427 -0.50596 D37 2.91709 -0.00002 0.00000 -0.13186 -0.13113 2.78596 D38 3.03006 0.00018 0.00000 -0.00080 -0.00152 3.02854 D39 0.00566 -0.00023 0.00000 0.03249 0.03162 0.03728 D40 -1.88697 0.00000 0.00000 0.03499 0.03499 -1.85198 Item Value Threshold Converged? Maximum Force 0.013801 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.283068 0.001800 NO RMS Displacement 0.077631 0.001200 NO Predicted change in Energy= 2.033801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073168 -1.620640 1.160138 2 6 0 0.662539 -1.538879 -0.017654 3 6 0 1.549069 -0.360454 -0.233762 4 6 0 1.049339 0.915548 0.346016 5 6 0 -0.193068 0.794514 1.136173 6 6 0 -0.514627 -0.413963 1.739625 7 1 0 3.059230 -1.420371 -1.308702 8 1 0 -0.438102 -2.573454 1.529094 9 1 0 0.846867 -2.422429 -0.631733 10 6 0 2.711771 -0.488125 -0.886369 11 6 0 1.667013 2.094658 0.180972 12 1 0 -0.618945 1.723525 1.518531 13 1 0 -1.219207 -0.444530 2.573813 14 1 0 2.578111 2.218866 -0.383930 15 16 0 -1.431306 0.389889 -0.690507 16 8 0 -2.781064 0.462923 -0.222776 17 8 0 -0.683187 -0.800606 -1.133106 18 1 0 3.401584 0.329944 -1.041661 19 1 0 1.310348 3.017704 0.611605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391095 0.000000 3 C 2.482474 1.490411 0.000000 4 C 2.890513 2.511192 1.487970 0.000000 5 C 2.418247 2.740092 2.499143 1.477353 0.000000 6 C 1.409525 2.395660 2.855865 2.481076 1.388515 7 H 3.993394 2.724881 2.135300 3.497752 4.632556 8 H 1.084970 2.161986 3.457438 3.973071 3.399653 9 H 2.167979 1.091664 2.214319 3.484118 3.815190 10 C 3.636848 2.461321 1.339429 2.500550 3.764827 11 C 4.217870 3.775051 2.492687 1.341290 2.462252 12 H 3.407309 3.826924 3.480486 2.193351 1.091160 13 H 2.166822 3.384416 3.943716 3.458207 2.157545 14 H 4.914797 4.233700 2.781073 2.137428 3.466831 15 S 3.051500 2.925246 3.107132 2.739398 2.243594 16 O 3.685972 3.988445 4.407735 3.898768 2.941840 17 O 2.510687 1.897435 2.446533 2.852128 2.816780 18 H 4.552648 3.470369 2.135688 2.793141 4.228512 19 H 4.871267 4.645221 3.490499 2.134882 2.734594 6 7 8 9 10 6 C 0.000000 7 H 4.803917 0.000000 8 H 2.171078 4.649088 0.000000 9 H 3.392778 2.521301 2.518556 0.000000 10 C 4.160648 1.080822 4.483833 2.698933 0.000000 11 C 3.671803 4.063597 5.295301 4.662317 2.983538 12 H 2.151423 5.604133 4.300796 4.895015 4.665684 13 H 1.092353 5.859284 2.496774 4.296076 5.237112 14 H 4.583264 3.785594 5.976916 4.959862 2.756466 15 S 2.718827 4.880996 3.833339 3.619760 4.239617 16 O 3.123569 6.231779 4.216409 4.653427 5.613919 17 O 2.903531 3.797451 3.207860 2.285334 3.418225 18 H 4.860624 1.803364 5.457261 3.777589 1.081293 19 H 4.047136 5.142244 5.929580 5.599621 4.061865 11 12 13 14 15 11 C 0.000000 12 H 2.674399 0.000000 13 H 4.528071 2.484833 0.000000 14 H 1.079185 3.753117 5.501049 0.000000 15 S 3.642155 2.705247 3.375948 4.417530 0.000000 16 O 4.755099 3.048939 3.329231 5.641814 1.430368 17 O 3.953832 3.661494 3.762360 4.507165 1.474060 18 H 2.760033 4.966015 5.918038 2.163040 4.846002 19 H 1.079199 2.493910 4.715503 1.799015 4.014670 16 17 18 19 16 O 0.000000 17 O 2.612717 0.000000 18 H 6.238061 4.239324 0.000000 19 H 4.895177 4.647331 3.785580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121285 -1.592175 1.181932 2 6 0 0.662572 -1.544526 0.033697 3 6 0 1.562568 -0.375364 -0.176998 4 6 0 1.045220 0.917422 0.347511 5 6 0 -0.229150 0.821867 1.088743 6 6 0 -0.580715 -0.368897 1.710398 7 1 0 3.110814 -1.468878 -1.160190 8 1 0 -0.505390 -2.533504 1.560777 9 1 0 0.867977 -2.444838 -0.548518 10 6 0 2.750519 -0.524464 -0.777507 11 6 0 1.674493 2.089559 0.176720 12 1 0 -0.666167 1.762245 1.428353 13 1 0 -1.319116 -0.374684 2.515360 14 1 0 2.608593 2.195459 -0.353265 15 16 0 -1.393085 0.372699 -0.775988 16 8 0 -2.760582 0.462871 -0.366385 17 8 0 -0.632811 -0.831788 -1.155524 18 1 0 3.449833 0.286778 -0.925971 19 1 0 1.304617 3.025031 0.567558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5853679 0.9488987 0.8590789 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5676478182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.010317 0.012118 0.000759 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.624772923084E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005635150 0.003205423 0.006276205 2 6 -0.000299479 0.002061441 -0.007828992 3 6 0.001336977 0.000303204 -0.000191088 4 6 0.002581327 0.000677657 -0.000162312 5 6 -0.002126736 0.006684205 -0.005203337 6 6 -0.000721081 -0.010872705 0.002786277 7 1 -0.000002006 -0.000005462 0.000022118 8 1 0.000388712 -0.000060753 0.000465743 9 1 0.000107810 -0.000268323 -0.000143272 10 6 -0.000201871 0.000182429 0.000137940 11 6 -0.000163188 -0.000504913 0.000073830 12 1 0.000792003 0.001015940 0.001883440 13 1 0.000563133 -0.000052679 0.000401856 14 1 -0.000029885 0.000011522 -0.000139508 15 16 -0.001788948 0.005789834 0.000459484 16 8 -0.001489685 0.000057960 0.001089849 17 8 0.006740593 -0.008268375 0.000119689 18 1 -0.000041485 0.000011441 -0.000078308 19 1 -0.000011042 0.000032154 0.000030385 ------------------------------------------------------------------- Cartesian Forces: Max 0.010872705 RMS 0.003019318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008490108 RMS 0.001633517 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04335 0.00194 0.00789 0.01055 0.01357 Eigenvalues --- 0.01715 0.01827 0.01939 0.01987 0.02074 Eigenvalues --- 0.02351 0.02826 0.04025 0.04273 0.04420 Eigenvalues --- 0.04612 0.06115 0.07677 0.08143 0.08530 Eigenvalues --- 0.08601 0.10161 0.10493 0.10698 0.10808 Eigenvalues --- 0.10942 0.13338 0.13611 0.14874 0.15294 Eigenvalues --- 0.17630 0.17860 0.25919 0.26024 0.26850 Eigenvalues --- 0.26876 0.26978 0.27498 0.27948 0.28002 Eigenvalues --- 0.28108 0.36897 0.37849 0.38925 0.45449 Eigenvalues --- 0.49279 0.56374 0.58892 0.68603 0.75509 Eigenvalues --- 0.76914 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 D1 1 -0.75745 -0.21459 0.21078 -0.18356 0.18278 D30 D11 R19 D4 D12 1 0.17972 -0.16968 0.16629 0.15707 -0.14003 RFO step: Lambda0=1.164355257D-03 Lambda=-7.45058664D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03081043 RMS(Int)= 0.00038087 Iteration 2 RMS(Cart)= 0.00060065 RMS(Int)= 0.00014964 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62879 0.00708 0.00000 -0.00633 -0.00634 2.62245 R2 2.66362 -0.00383 0.00000 0.00701 0.00702 2.67063 R3 2.05030 0.00008 0.00000 0.00095 0.00095 2.05124 R4 2.81647 0.00125 0.00000 -0.00341 -0.00344 2.81303 R5 2.06295 0.00032 0.00000 -0.00029 -0.00029 2.06265 R6 3.58563 -0.00438 0.00000 0.09797 0.09797 3.68360 R7 2.81186 0.00084 0.00000 0.00031 0.00030 2.81215 R8 2.53115 -0.00027 0.00000 0.00082 0.00082 2.53197 R9 2.79179 0.00265 0.00000 0.00055 0.00056 2.79236 R10 2.53467 -0.00050 0.00000 0.00037 0.00037 2.53504 R11 2.62391 0.00849 0.00000 -0.00392 -0.00390 2.62002 R12 2.06199 0.00122 0.00000 0.00098 0.00098 2.06298 R13 2.06425 -0.00005 0.00000 -0.00092 -0.00092 2.06333 R14 2.04246 0.00000 0.00000 -0.00003 -0.00003 2.04243 R15 2.04335 -0.00001 0.00000 -0.00034 -0.00034 2.04301 R16 2.03936 0.00005 0.00000 0.00023 0.00023 2.03960 R17 2.03939 0.00004 0.00000 0.00017 0.00017 2.03956 R18 2.70300 0.00177 0.00000 -0.00289 -0.00289 2.70012 R19 2.78557 0.00685 0.00000 -0.00810 -0.00810 2.77747 A1 2.05263 0.00079 0.00000 0.01093 0.01039 2.06303 A2 2.11463 -0.00018 0.00000 -0.00034 -0.00022 2.11441 A3 2.10210 -0.00049 0.00000 -0.00647 -0.00636 2.09574 A4 2.07581 -0.00050 0.00000 0.01160 0.01100 2.08681 A5 2.11530 -0.00004 0.00000 0.00108 0.00092 2.11622 A6 1.71682 0.00097 0.00000 -0.01444 -0.01436 1.70246 A7 2.04647 0.00039 0.00000 -0.00022 -0.00034 2.04613 A8 1.59979 0.00032 0.00000 -0.01092 -0.01080 1.58898 A9 1.67496 -0.00082 0.00000 -0.01323 -0.01328 1.66169 A10 2.00619 0.00029 0.00000 0.00778 0.00732 2.01351 A11 2.10787 0.00003 0.00000 -0.00270 -0.00247 2.10540 A12 2.16895 -0.00033 0.00000 -0.00510 -0.00487 2.16408 A13 2.00488 0.00058 0.00000 0.00843 0.00799 2.01288 A14 2.15466 -0.00040 0.00000 -0.00342 -0.00320 2.15146 A15 2.12363 -0.00017 0.00000 -0.00503 -0.00481 2.11882 A16 2.09267 -0.00105 0.00000 0.00738 0.00691 2.09958 A17 2.03297 0.00030 0.00000 -0.00004 0.00004 2.03301 A18 2.09246 0.00026 0.00000 0.00149 0.00157 2.09403 A19 2.08734 -0.00034 0.00000 0.00574 0.00529 2.09263 A20 2.08520 0.00015 0.00000 -0.00381 -0.00367 2.08153 A21 2.10089 0.00025 0.00000 0.00068 0.00082 2.10172 A22 2.15515 -0.00002 0.00000 -0.00084 -0.00084 2.15431 A23 2.15513 0.00002 0.00000 0.00087 0.00087 2.15600 A24 1.97290 0.00000 0.00000 -0.00003 -0.00003 1.97287 A25 2.15840 -0.00002 0.00000 0.00016 0.00016 2.15856 A26 2.15387 0.00000 0.00000 -0.00005 -0.00005 2.15383 A27 1.97083 0.00002 0.00000 -0.00009 -0.00009 1.97074 A28 2.23743 0.00013 0.00000 0.01140 0.01140 2.24883 A29 2.09172 -0.00001 0.00000 -0.01211 -0.01211 2.07961 D1 0.56456 -0.00004 0.00000 -0.06071 -0.06086 0.50370 D2 -2.90561 -0.00049 0.00000 -0.01718 -0.01721 -2.92283 D3 -1.12127 -0.00086 0.00000 -0.04220 -0.04219 -1.16346 D4 -2.75417 0.00071 0.00000 -0.03514 -0.03523 -2.78940 D5 0.05883 0.00026 0.00000 0.00839 0.00842 0.06726 D6 1.84318 -0.00011 0.00000 -0.01663 -0.01655 1.82663 D7 -0.01329 0.00041 0.00000 0.01009 0.01007 -0.00321 D8 2.97934 0.00091 0.00000 0.02999 0.02997 3.00930 D9 -2.97907 -0.00037 0.00000 -0.01593 -0.01591 -2.99498 D10 0.01355 0.00013 0.00000 0.00397 0.00399 0.01754 D11 -0.58589 -0.00010 0.00000 0.05361 0.05372 -0.53217 D12 2.53657 -0.00030 0.00000 0.05220 0.05228 2.58885 D13 2.87143 0.00042 0.00000 0.01165 0.01167 2.88310 D14 -0.28930 0.00021 0.00000 0.01024 0.01023 -0.27906 D15 1.16830 0.00113 0.00000 0.03233 0.03231 1.20061 D16 -1.99243 0.00093 0.00000 0.03092 0.03088 -1.96155 D17 0.87876 0.00049 0.00000 0.02330 0.02311 0.90186 D18 -1.20814 0.00083 0.00000 0.01521 0.01537 -1.19278 D19 3.02212 0.00046 0.00000 0.01804 0.01807 3.04019 D20 0.08055 0.00005 0.00000 0.00257 0.00256 0.08310 D21 -3.06585 -0.00014 0.00000 -0.00119 -0.00123 -3.06708 D22 -3.04115 0.00026 0.00000 0.00399 0.00401 -3.03714 D23 0.09564 0.00007 0.00000 0.00023 0.00022 0.09586 D24 0.02882 0.00009 0.00000 0.00051 0.00053 0.02934 D25 -3.10834 0.00003 0.00000 -0.00093 -0.00091 -3.10925 D26 -3.13377 -0.00013 0.00000 -0.00088 -0.00090 -3.13467 D27 0.01226 -0.00019 0.00000 -0.00232 -0.00234 0.00992 D28 0.44792 0.00019 0.00000 -0.05226 -0.05232 0.39560 D29 -3.07360 -0.00110 0.00000 -0.02733 -0.02735 -3.10095 D30 -2.68895 0.00037 0.00000 -0.04857 -0.04862 -2.73757 D31 0.07271 -0.00092 0.00000 -0.02364 -0.02364 0.04906 D32 -0.00160 0.00021 0.00000 0.00310 0.00310 0.00150 D33 -3.12840 0.00011 0.00000 0.00092 0.00092 -3.12749 D34 3.13487 0.00001 0.00000 -0.00087 -0.00087 3.13399 D35 0.00806 -0.00009 0.00000 -0.00306 -0.00306 0.00501 D36 -0.50596 -0.00027 0.00000 0.04866 0.04874 -0.45722 D37 2.78596 -0.00076 0.00000 0.02896 0.02900 2.81496 D38 3.02854 0.00107 0.00000 0.02315 0.02317 3.05171 D39 0.03728 0.00058 0.00000 0.00345 0.00343 0.04070 D40 -1.85198 0.00115 0.00000 0.00797 0.00797 -1.84401 Item Value Threshold Converged? Maximum Force 0.008490 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.125260 0.001800 NO RMS Displacement 0.030971 0.001200 NO Predicted change in Energy= 2.200515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085909 -1.622623 1.161532 2 6 0 0.681724 -1.549453 0.007752 3 6 0 1.548664 -0.361676 -0.223562 4 6 0 1.051899 0.913635 0.360671 5 6 0 -0.172858 0.799154 1.179402 6 6 0 -0.520114 -0.414575 1.752573 7 1 0 3.051270 -1.408667 -1.321327 8 1 0 -0.465296 -2.572794 1.524145 9 1 0 0.873936 -2.434425 -0.601566 10 6 0 2.702054 -0.478786 -0.895284 11 6 0 1.662912 2.093886 0.178319 12 1 0 -0.576101 1.729100 1.584816 13 1 0 -1.225644 -0.451091 2.585080 14 1 0 2.561777 2.218500 -0.405991 15 16 0 -1.431096 0.378487 -0.747409 16 8 0 -2.774572 0.482180 -0.272118 17 8 0 -0.691769 -0.820283 -1.167623 18 1 0 3.380655 0.345544 -1.064958 19 1 0 1.311664 3.018010 0.611316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387740 0.000000 3 C 2.486021 1.488592 0.000000 4 C 2.892852 2.515629 1.488128 0.000000 5 C 2.423403 2.760259 2.505888 1.477652 0.000000 6 C 1.413238 2.403490 2.861425 2.484504 1.386453 7 H 4.006527 2.720481 2.135206 3.495668 4.639302 8 H 1.085472 2.159243 3.464038 3.976273 3.402118 9 H 2.165373 1.091508 2.212337 3.488135 3.837143 10 C 3.648505 2.458360 1.339863 2.497853 3.768630 11 C 4.223449 3.777002 2.490852 1.341484 2.459380 12 H 3.413723 3.849437 3.486574 2.194059 1.091679 13 H 2.167481 3.389259 3.948829 3.463766 2.155783 14 H 4.921544 4.231224 2.777947 2.137797 3.465003 15 S 3.075390 2.958248 3.114679 2.771189 2.339385 16 O 3.703304 4.018936 4.405090 3.902366 2.996047 17 O 2.536884 1.949277 2.474088 2.895261 2.898340 18 H 4.565961 3.467845 2.136422 2.788952 4.227336 19 H 4.877645 4.650036 3.489336 2.135110 2.729441 6 7 8 9 10 6 C 0.000000 7 H 4.815793 0.000000 8 H 2.170966 4.670989 0.000000 9 H 3.400756 2.512174 2.516215 0.000000 10 C 4.171047 1.080807 4.502290 2.693104 0.000000 11 C 3.679165 4.055164 5.302681 4.662221 2.975076 12 H 2.150958 5.607947 4.303749 4.921160 4.666042 13 H 1.091867 5.871027 2.491052 4.300764 5.247905 14 H 4.592444 3.772769 5.987078 4.953461 2.744893 15 S 2.776463 4.859517 3.847439 3.639631 4.223708 16 O 3.160083 6.214224 4.229915 4.682599 5.595107 17 O 2.953238 3.792119 3.219969 2.318902 3.421816 18 H 4.871577 1.803185 5.478275 3.771817 1.081114 19 H 4.054691 5.133888 5.936998 5.602833 4.053468 11 12 13 14 15 11 C 0.000000 12 H 2.669172 0.000000 13 H 4.540172 2.485089 0.000000 14 H 1.079308 3.748213 5.515232 0.000000 15 S 3.656837 2.827445 3.440333 4.409677 0.000000 16 O 4.742548 3.136286 3.381383 5.613320 1.428839 17 O 3.981013 3.753486 3.808426 4.516620 1.469773 18 H 2.748286 4.958976 5.930885 2.147735 4.822330 19 H 1.079290 2.484481 4.729518 1.799142 4.041776 16 17 18 19 16 O 0.000000 17 O 2.614653 0.000000 18 H 6.207583 4.237255 0.000000 19 H 4.889603 4.680904 3.772624 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119964 -1.592719 1.193810 2 6 0 0.675729 -1.554369 0.057490 3 6 0 1.556765 -0.378830 -0.182909 4 6 0 1.055553 0.914385 0.356447 5 6 0 -0.189364 0.829255 1.147894 6 6 0 -0.559299 -0.366995 1.743198 7 1 0 3.077548 -1.463806 -1.216906 8 1 0 -0.515000 -2.530683 1.571195 9 1 0 0.875981 -2.455956 -0.524258 10 6 0 2.725084 -0.520956 -0.823271 11 6 0 1.679510 2.085393 0.158967 12 1 0 -0.595341 1.772007 1.519602 13 1 0 -1.284908 -0.377362 2.559015 14 1 0 2.593073 2.188877 -0.406363 15 16 0 -1.403959 0.367892 -0.797518 16 8 0 -2.757677 0.492862 -0.357731 17 8 0 -0.663642 -0.846253 -1.169024 18 1 0 3.413663 0.294122 -0.997379 19 1 0 1.324804 3.022679 0.559650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5492394 0.9391653 0.8590235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4811346338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000830 -0.004586 0.001726 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646236465741E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001180259 -0.001007717 -0.001589834 2 6 0.000879098 -0.000576452 0.002440737 3 6 -0.000534824 -0.000027879 -0.000049578 4 6 -0.000652592 -0.000171633 0.000027199 5 6 0.000935831 -0.001404083 0.000849244 6 6 -0.000101594 0.002426201 -0.000650304 7 1 0.000003500 -0.000003003 -0.000014139 8 1 -0.000186715 0.000025539 -0.000157990 9 1 -0.000040295 0.000091819 -0.000006469 10 6 0.000012445 -0.000052713 -0.000106803 11 6 0.000024963 0.000143697 -0.000118033 12 1 -0.000373510 -0.000301639 -0.000670120 13 1 -0.000201424 -0.000023098 -0.000123765 14 1 -0.000008268 0.000004207 0.000027836 15 16 0.000659539 -0.001122258 0.000962363 16 8 0.000168900 0.000035229 -0.000471399 17 8 -0.001783972 0.001970451 -0.000361062 18 1 0.000014699 0.000005908 0.000023446 19 1 0.000003959 -0.000012576 -0.000011329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440737 RMS 0.000767295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826696 RMS 0.000524040 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05570 0.00177 0.00785 0.01054 0.01391 Eigenvalues --- 0.01699 0.01806 0.01933 0.01977 0.02040 Eigenvalues --- 0.02386 0.02821 0.04128 0.04418 0.04437 Eigenvalues --- 0.04846 0.06403 0.07684 0.08146 0.08531 Eigenvalues --- 0.08602 0.10173 0.10511 0.10703 0.10812 Eigenvalues --- 0.10961 0.13394 0.13729 0.14878 0.15390 Eigenvalues --- 0.17739 0.17872 0.25893 0.26025 0.26842 Eigenvalues --- 0.26867 0.26971 0.27506 0.27950 0.28005 Eigenvalues --- 0.28108 0.36930 0.37896 0.38953 0.45515 Eigenvalues --- 0.49367 0.56497 0.58956 0.69135 0.75511 Eigenvalues --- 0.76928 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.76667 -0.20480 0.20013 0.19304 -0.18014 D30 D37 R19 D4 D12 1 0.17873 -0.17502 0.16503 0.16302 -0.16019 RFO step: Lambda0=5.146510191D-05 Lambda=-9.79954304D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01336817 RMS(Int)= 0.00006268 Iteration 2 RMS(Cart)= 0.00011491 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62245 -0.00183 0.00000 0.00251 0.00252 2.62497 R2 2.67063 0.00089 0.00000 -0.00340 -0.00339 2.66725 R3 2.05124 -0.00001 0.00000 -0.00013 -0.00013 2.05111 R4 2.81303 -0.00042 0.00000 0.00015 0.00016 2.81319 R5 2.06265 -0.00008 0.00000 0.00026 0.00026 2.06291 R6 3.68360 0.00093 0.00000 -0.01532 -0.01532 3.66828 R7 2.81215 -0.00048 0.00000 -0.00044 -0.00045 2.81170 R8 2.53197 0.00008 0.00000 0.00002 0.00002 2.53200 R9 2.79236 -0.00084 0.00000 0.00029 0.00028 2.79264 R10 2.53504 0.00014 0.00000 -0.00015 -0.00015 2.53489 R11 2.62002 -0.00161 0.00000 0.00372 0.00371 2.62373 R12 2.06298 -0.00037 0.00000 0.00010 0.00010 2.06308 R13 2.06333 0.00004 0.00000 0.00024 0.00024 2.06357 R14 2.04243 0.00001 0.00000 0.00007 0.00007 2.04250 R15 2.04301 0.00001 0.00000 0.00014 0.00014 2.04316 R16 2.03960 -0.00002 0.00000 -0.00001 -0.00001 2.03959 R17 2.03956 -0.00002 0.00000 -0.00001 -0.00001 2.03956 R18 2.70012 -0.00031 0.00000 0.00212 0.00212 2.70223 R19 2.77747 -0.00116 0.00000 0.00495 0.00495 2.78241 A1 2.06303 -0.00060 0.00000 -0.00289 -0.00291 2.06012 A2 2.11441 0.00028 0.00000 -0.00011 -0.00011 2.11430 A3 2.09574 0.00027 0.00000 0.00228 0.00228 2.09802 A4 2.08681 0.00069 0.00000 0.00218 0.00216 2.08897 A5 2.11622 -0.00012 0.00000 -0.00148 -0.00147 2.11475 A6 1.70246 -0.00107 0.00000 -0.00459 -0.00459 1.69787 A7 2.04613 -0.00042 0.00000 -0.00098 -0.00098 2.04515 A8 1.58898 -0.00047 0.00000 -0.00349 -0.00348 1.58550 A9 1.66169 0.00098 0.00000 0.00917 0.00917 1.67086 A10 2.01351 -0.00011 0.00000 -0.00141 -0.00146 2.01205 A11 2.10540 -0.00001 0.00000 0.00045 0.00046 2.10586 A12 2.16408 0.00012 0.00000 0.00109 0.00110 2.16518 A13 2.01288 -0.00033 0.00000 -0.00227 -0.00233 2.01054 A14 2.15146 0.00016 0.00000 0.00131 0.00133 2.15279 A15 2.11882 0.00017 0.00000 0.00100 0.00102 2.11985 A16 2.09958 0.00055 0.00000 -0.00143 -0.00151 2.09807 A17 2.03301 -0.00016 0.00000 -0.00032 -0.00032 2.03269 A18 2.09403 -0.00020 0.00000 -0.00217 -0.00217 2.09186 A19 2.09263 0.00000 0.00000 -0.00189 -0.00192 2.09071 A20 2.08153 -0.00003 0.00000 0.00185 0.00186 2.08339 A21 2.10172 0.00001 0.00000 -0.00056 -0.00055 2.10117 A22 2.15431 0.00001 0.00000 0.00024 0.00024 2.15455 A23 2.15600 -0.00001 0.00000 -0.00023 -0.00023 2.15577 A24 1.97287 0.00000 0.00000 -0.00001 -0.00001 1.97286 A25 2.15856 0.00001 0.00000 -0.00001 -0.00001 2.15855 A26 2.15383 0.00000 0.00000 0.00010 0.00010 2.15392 A27 1.97074 -0.00001 0.00000 -0.00010 -0.00010 1.97065 A28 2.24883 0.00002 0.00000 -0.00582 -0.00582 2.24301 A29 2.07961 -0.00165 0.00000 -0.00034 -0.00034 2.07927 D1 0.50370 -0.00017 0.00000 0.00704 0.00704 0.51074 D2 -2.92283 0.00041 0.00000 0.00572 0.00572 -2.91711 D3 -1.16346 0.00087 0.00000 0.01337 0.01337 -1.15008 D4 -2.78940 -0.00056 0.00000 0.00183 0.00183 -2.78757 D5 0.06726 0.00002 0.00000 0.00050 0.00051 0.06776 D6 1.82663 0.00048 0.00000 0.00816 0.00816 1.83479 D7 -0.00321 -0.00006 0.00000 -0.00052 -0.00052 -0.00373 D8 3.00930 -0.00031 0.00000 -0.00579 -0.00579 3.00351 D9 -2.99498 0.00033 0.00000 0.00485 0.00485 -2.99012 D10 0.01754 0.00008 0.00000 -0.00043 -0.00042 0.01712 D11 -0.53217 0.00019 0.00000 0.00235 0.00236 -0.52981 D12 2.58885 0.00040 0.00000 0.00862 0.00863 2.59748 D13 2.88310 -0.00041 0.00000 0.00373 0.00374 2.88684 D14 -0.27906 -0.00019 0.00000 0.01000 0.01000 -0.26906 D15 1.20061 -0.00124 0.00000 -0.00472 -0.00472 1.19590 D16 -1.96155 -0.00102 0.00000 0.00155 0.00154 -1.96001 D17 0.90186 -0.00009 0.00000 -0.00209 -0.00208 0.89979 D18 -1.19278 -0.00061 0.00000 -0.00327 -0.00328 -1.19606 D19 3.04019 -0.00020 0.00000 -0.00252 -0.00252 3.03767 D20 0.08310 -0.00024 0.00000 -0.01733 -0.01732 0.06578 D21 -3.06708 0.00003 0.00000 -0.01296 -0.01295 -3.08004 D22 -3.03714 -0.00046 0.00000 -0.02383 -0.02382 -3.06096 D23 0.09586 -0.00019 0.00000 -0.01945 -0.01945 0.07641 D24 0.02934 -0.00011 0.00000 -0.00455 -0.00455 0.02480 D25 -3.10925 -0.00009 0.00000 -0.00449 -0.00449 -3.11374 D26 -3.13467 0.00012 0.00000 0.00225 0.00226 -3.13242 D27 0.00992 0.00014 0.00000 0.00231 0.00231 0.01224 D28 0.39560 -0.00003 0.00000 0.02379 0.02379 0.41939 D29 -3.10095 0.00052 0.00000 0.01150 0.01150 -3.08945 D30 -2.73757 -0.00030 0.00000 0.01950 0.01950 -2.71807 D31 0.04906 0.00025 0.00000 0.00721 0.00722 0.05628 D32 0.00150 -0.00016 0.00000 -0.00297 -0.00297 -0.00146 D33 -3.12749 -0.00015 0.00000 -0.00210 -0.00210 -3.12959 D34 3.13399 0.00013 0.00000 0.00165 0.00166 3.13565 D35 0.00501 0.00014 0.00000 0.00252 0.00252 0.00752 D36 -0.45722 0.00014 0.00000 -0.01505 -0.01504 -0.47226 D37 2.81496 0.00039 0.00000 -0.00990 -0.00989 2.80507 D38 3.05171 -0.00045 0.00000 -0.00272 -0.00271 3.04899 D39 0.04070 -0.00020 0.00000 0.00244 0.00244 0.04314 D40 -1.84401 -0.00083 0.00000 -0.01900 -0.01900 -1.86302 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.053052 0.001800 NO RMS Displacement 0.013370 0.001200 NO Predicted change in Energy=-2.341204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083948 -1.622744 1.165340 2 6 0 0.685039 -1.550024 0.010831 3 6 0 1.550992 -0.362251 -0.224705 4 6 0 1.053312 0.912726 0.358869 5 6 0 -0.182696 0.797434 1.160669 6 6 0 -0.525577 -0.414216 1.745513 7 1 0 3.047765 -1.408108 -1.331822 8 1 0 -0.460350 -2.573202 1.530102 9 1 0 0.879437 -2.436888 -0.595284 10 6 0 2.699551 -0.478225 -0.904874 11 6 0 1.668688 2.092168 0.186830 12 1 0 -0.594245 1.727829 1.556742 13 1 0 -1.236086 -0.446165 2.574132 14 1 0 2.574725 2.216479 -0.386352 15 16 0 -1.423429 0.382664 -0.722740 16 8 0 -2.773893 0.480502 -0.262892 17 8 0 -0.685651 -0.817074 -1.151980 18 1 0 3.375007 0.347411 -1.081110 19 1 0 1.314555 3.015808 0.618499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389072 0.000000 3 C 2.488795 1.488677 0.000000 4 C 2.893504 2.514338 1.487888 0.000000 5 C 2.422196 2.754206 2.503958 1.477800 0.000000 6 C 1.411445 2.400995 2.862971 2.485247 1.388418 7 H 4.011174 2.721274 2.135382 3.496076 4.638190 8 H 1.085403 2.160322 3.466000 3.976764 3.402170 9 H 2.165811 1.091647 2.211885 3.487198 3.830448 10 C 3.652886 2.458765 1.339875 2.498377 3.768437 11 C 4.222534 3.776785 2.491462 1.341405 2.460147 12 H 3.411735 3.843271 3.484828 2.194023 1.091733 13 H 2.167130 3.388176 3.950739 3.463426 2.157324 14 H 4.920968 4.232637 2.779210 2.137714 3.465593 15 S 3.062796 2.952803 3.106463 2.754104 2.293181 16 O 3.701256 4.020220 4.406395 3.901397 2.973427 17 O 2.526089 1.941169 2.463590 2.880775 2.864951 18 H 4.570823 3.468216 2.136370 2.789872 4.229107 19 H 4.875553 4.648912 3.489725 2.135090 2.730732 6 7 8 9 10 6 C 0.000000 7 H 4.819398 0.000000 8 H 2.170686 4.674925 0.000000 9 H 3.397734 2.510483 2.516123 0.000000 10 C 4.174937 1.080843 4.505886 2.691658 0.000000 11 C 3.677806 4.057104 5.301213 4.663364 2.976813 12 H 2.151443 5.607329 4.303197 4.914043 4.666402 13 H 1.091995 5.876495 2.493201 4.299257 5.252975 14 H 4.591000 3.775622 5.985442 4.956963 2.746976 15 S 2.744709 4.854835 3.839266 3.642706 4.215834 16 O 3.144699 6.212983 4.229943 4.687053 5.593736 17 O 2.929742 3.784186 3.213769 2.320174 3.411081 18 H 4.876929 1.803272 5.482551 3.770440 1.081191 19 H 4.052322 5.136031 5.934505 5.603079 4.055508 11 12 13 14 15 11 C 0.000000 12 H 2.670256 0.000000 13 H 4.536525 2.484611 0.000000 14 H 1.079302 3.749235 5.511481 0.000000 15 S 3.648412 2.773635 3.404617 4.411493 0.000000 16 O 4.747235 3.101250 3.357419 5.624639 1.429960 17 O 3.974798 3.717803 3.784767 4.518704 1.472391 18 H 2.750159 4.961731 5.937401 2.148617 4.811928 19 H 1.079287 2.486505 4.723932 1.799077 4.028514 16 17 18 19 16 O 0.000000 17 O 2.614371 0.000000 18 H 6.204527 4.224925 0.000000 19 H 4.890811 4.671874 3.775510 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127297 -1.594866 1.190060 2 6 0 0.678921 -1.554759 0.059606 3 6 0 1.559521 -0.377944 -0.176632 4 6 0 1.051394 0.913707 0.359328 5 6 0 -0.210504 0.824980 1.123288 6 6 0 -0.579716 -0.370036 1.726052 7 1 0 3.084518 -1.458936 -1.208957 8 1 0 -0.521268 -2.533986 1.565479 9 1 0 0.887116 -2.457290 -0.518134 10 6 0 2.728633 -0.516940 -0.816259 11 6 0 1.679453 2.085141 0.178631 12 1 0 -0.628691 1.767081 1.483074 13 1 0 -1.316733 -0.377705 2.531781 14 1 0 2.604251 2.190324 -0.367793 15 16 0 -1.392535 0.371019 -0.788624 16 8 0 -2.756462 0.487601 -0.375226 17 8 0 -0.648933 -0.842963 -1.164439 18 1 0 3.414634 0.300363 -0.990595 19 1 0 1.317461 3.021044 0.576006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5608505 0.9440745 0.8600067 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8852370039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000969 0.003040 -0.000471 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644393837968E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008614 0.000242181 0.000549124 2 6 -0.000480848 0.000254471 -0.000769131 3 6 0.000064108 -0.000086512 0.000070390 4 6 0.000367278 0.000128508 -0.000043788 5 6 -0.000217761 0.000535522 -0.000365444 6 6 0.000035216 -0.000992226 0.000455200 7 1 0.000001505 -0.000001700 -0.000001064 8 1 0.000004483 -0.000011905 0.000010629 9 1 -0.000054195 0.000029207 -0.000018371 10 6 0.000023023 0.000001849 0.000062581 11 6 -0.000001447 -0.000062763 0.000022305 12 1 0.000021970 0.000125647 0.000137035 13 1 0.000009007 -0.000005845 0.000019253 14 1 -0.000000514 0.000000348 -0.000010713 15 16 -0.000329996 0.000414137 -0.000517862 16 8 -0.000127165 -0.000009714 0.000182008 17 8 0.000691876 -0.000567020 0.000211611 18 1 0.000000026 0.000000647 -0.000000683 19 1 0.000002048 0.000005169 0.000006920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992226 RMS 0.000283164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228574 RMS 0.000226226 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05885 -0.00029 0.00767 0.01053 0.01377 Eigenvalues --- 0.01690 0.01812 0.01931 0.01963 0.02077 Eigenvalues --- 0.02413 0.02835 0.04145 0.04417 0.04465 Eigenvalues --- 0.04875 0.06693 0.07696 0.08252 0.08531 Eigenvalues --- 0.08607 0.10170 0.10504 0.10703 0.10812 Eigenvalues --- 0.10953 0.13469 0.13864 0.14876 0.15448 Eigenvalues --- 0.17862 0.18016 0.25965 0.26024 0.26854 Eigenvalues --- 0.26896 0.26996 0.27522 0.27950 0.28007 Eigenvalues --- 0.28113 0.36927 0.37911 0.38999 0.45642 Eigenvalues --- 0.49542 0.56759 0.58956 0.70193 0.75514 Eigenvalues --- 0.76961 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D30 D1 1 -0.76017 0.22757 -0.21116 0.20165 0.19323 D37 R19 D11 D4 R2 1 -0.17447 0.16443 -0.15906 0.15217 -0.13177 RFO step: Lambda0=4.711150978D-06 Lambda=-2.93338570D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15789043 RMS(Int)= 0.01029129 Iteration 2 RMS(Cart)= 0.02061658 RMS(Int)= 0.00121055 Iteration 3 RMS(Cart)= 0.00020398 RMS(Int)= 0.00120546 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62497 0.00044 0.00000 -0.00765 -0.00713 2.61784 R2 2.66725 -0.00031 0.00000 0.00866 0.00982 2.67707 R3 2.05111 0.00001 0.00000 0.00182 0.00182 2.05294 R4 2.81319 0.00004 0.00000 -0.00383 -0.00451 2.80868 R5 2.06291 -0.00002 0.00000 -0.00064 -0.00064 2.06228 R6 3.66828 -0.00015 0.00000 0.06342 0.06342 3.73169 R7 2.81170 0.00010 0.00000 -0.00001 -0.00120 2.81050 R8 2.53200 -0.00001 0.00000 0.00260 0.00260 2.53460 R9 2.79264 0.00034 0.00000 0.00063 0.00033 2.79296 R10 2.53489 -0.00005 0.00000 -0.00025 -0.00025 2.53464 R11 2.62373 0.00078 0.00000 -0.00398 -0.00336 2.62037 R12 2.06308 0.00015 0.00000 0.00054 0.00054 2.06362 R13 2.06357 0.00001 0.00000 -0.00111 -0.00111 2.06246 R14 2.04250 0.00000 0.00000 -0.00006 -0.00006 2.04244 R15 2.04316 0.00000 0.00000 -0.00037 -0.00037 2.04278 R16 2.03959 0.00001 0.00000 0.00028 0.00028 2.03986 R17 2.03956 0.00001 0.00000 0.00038 0.00038 2.03993 R18 2.70223 0.00018 0.00000 -0.00346 -0.00346 2.69877 R19 2.78241 0.00046 0.00000 -0.01296 -0.01296 2.76945 A1 2.06012 0.00020 0.00000 0.00836 0.00703 2.06715 A2 2.11430 -0.00010 0.00000 -0.00277 -0.00225 2.11205 A3 2.09802 -0.00008 0.00000 -0.00884 -0.00820 2.08982 A4 2.08897 -0.00018 0.00000 0.01665 0.01390 2.10287 A5 2.11475 0.00000 0.00000 -0.00554 -0.00448 2.11027 A6 1.69787 0.00054 0.00000 0.01453 0.01493 1.71280 A7 2.04515 0.00011 0.00000 -0.00168 -0.00068 2.04447 A8 1.58550 0.00014 0.00000 -0.03550 -0.03558 1.54993 A9 1.67086 -0.00044 0.00000 -0.01360 -0.01376 1.65710 A10 2.01205 0.00010 0.00000 0.00760 0.00168 2.01373 A11 2.10586 -0.00003 0.00000 -0.00281 -0.00025 2.10561 A12 2.16518 -0.00007 0.00000 -0.00423 -0.00169 2.16350 A13 2.01054 0.00001 0.00000 0.00419 -0.00120 2.00935 A14 2.15279 -0.00003 0.00000 0.00316 0.00568 2.15847 A15 2.11985 0.00002 0.00000 -0.00745 -0.00491 2.11493 A16 2.09807 -0.00018 0.00000 -0.01464 -0.01727 2.08080 A17 2.03269 0.00006 0.00000 0.00723 0.00859 2.04128 A18 2.09186 0.00006 0.00000 0.01069 0.01200 2.10386 A19 2.09071 -0.00008 0.00000 -0.00487 -0.00614 2.08457 A20 2.08339 0.00003 0.00000 -0.00179 -0.00112 2.08227 A21 2.10117 0.00005 0.00000 0.00566 0.00626 2.10743 A22 2.15455 0.00000 0.00000 -0.00119 -0.00119 2.15335 A23 2.15577 0.00000 0.00000 0.00131 0.00131 2.15708 A24 1.97286 0.00000 0.00000 -0.00012 -0.00012 1.97275 A25 2.15855 0.00000 0.00000 0.00121 0.00121 2.15975 A26 2.15392 0.00000 0.00000 -0.00096 -0.00096 2.15296 A27 1.97065 0.00000 0.00000 -0.00028 -0.00028 1.97036 A28 2.24301 -0.00001 0.00000 0.01691 0.01691 2.25992 A29 2.07927 0.00123 0.00000 0.01727 0.01727 2.09655 D1 0.51074 0.00016 0.00000 -0.02189 -0.02273 0.48801 D2 -2.91711 -0.00012 0.00000 0.01630 0.01559 -2.90152 D3 -1.15008 -0.00029 0.00000 0.00799 0.00756 -1.14253 D4 -2.78757 0.00022 0.00000 -0.04618 -0.04655 -2.83412 D5 0.06776 -0.00006 0.00000 -0.00798 -0.00822 0.05954 D6 1.83479 -0.00023 0.00000 -0.01629 -0.01626 1.81853 D7 -0.00373 0.00000 0.00000 -0.05120 -0.05112 -0.05485 D8 3.00351 0.00001 0.00000 -0.05917 -0.05871 2.94480 D9 -2.99012 -0.00006 0.00000 -0.02770 -0.02814 -3.01827 D10 0.01712 -0.00004 0.00000 -0.03568 -0.03574 -0.01862 D11 -0.52981 -0.00019 0.00000 0.16003 0.15994 -0.36986 D12 2.59748 -0.00026 0.00000 0.20181 0.20184 2.79932 D13 2.88684 0.00009 0.00000 0.12411 0.12375 3.01059 D14 -0.26906 0.00002 0.00000 0.16589 0.16565 -0.10341 D15 1.19590 0.00050 0.00000 0.15798 0.15761 1.35351 D16 -1.96001 0.00044 0.00000 0.19976 0.19951 -1.76050 D17 0.89979 0.00004 0.00000 0.05687 0.05554 0.95533 D18 -1.19606 0.00015 0.00000 0.04424 0.04587 -1.15019 D19 3.03767 0.00005 0.00000 0.05115 0.05085 3.08853 D20 0.06578 0.00010 0.00000 -0.21037 -0.21051 -0.14473 D21 -3.08004 0.00003 0.00000 -0.23760 -0.23785 2.96529 D22 -3.06096 0.00016 0.00000 -0.25377 -0.25398 2.96825 D23 0.07641 0.00009 0.00000 -0.28100 -0.28133 -0.20491 D24 0.02480 0.00003 0.00000 -0.03616 -0.03615 -0.01135 D25 -3.11374 0.00003 0.00000 -0.03551 -0.03550 3.13395 D26 -3.13242 -0.00003 0.00000 0.00954 0.00952 -3.12289 D27 0.01224 -0.00004 0.00000 0.01019 0.01017 0.02241 D28 0.41939 0.00005 0.00000 0.14772 0.14724 0.56663 D29 -3.08945 -0.00010 0.00000 0.15974 0.15973 -2.92972 D30 -2.71807 0.00012 0.00000 0.17436 0.17381 -2.54425 D31 0.05628 -0.00003 0.00000 0.18637 0.18630 0.24258 D32 -0.00146 0.00004 0.00000 -0.00064 -0.00060 -0.00207 D33 -3.12959 0.00004 0.00000 0.00249 0.00253 -3.12706 D34 3.13565 -0.00003 0.00000 -0.02949 -0.02953 3.10612 D35 0.00752 -0.00003 0.00000 -0.02636 -0.02639 -0.01887 D36 -0.47226 -0.00010 0.00000 -0.00930 -0.00849 -0.48075 D37 2.80507 -0.00011 0.00000 -0.00066 -0.00018 2.80489 D38 3.04899 0.00006 0.00000 -0.02075 -0.02041 3.02859 D39 0.04314 0.00005 0.00000 -0.01210 -0.01210 0.03104 D40 -1.86302 0.00028 0.00000 -0.01075 -0.01075 -1.87376 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.546419 0.001800 NO RMS Displacement 0.170857 0.001200 NO Predicted change in Energy=-9.803506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038253 -1.585804 1.260094 2 6 0 0.739250 -1.557511 0.113906 3 6 0 1.533324 -0.348804 -0.228931 4 6 0 1.075340 0.915884 0.405689 5 6 0 -0.210349 0.825361 1.129022 6 6 0 -0.551145 -0.362632 1.757758 7 1 0 2.879362 -1.349686 -1.551280 8 1 0 -0.390864 -2.526235 1.674160 9 1 0 0.969205 -2.475074 -0.430297 10 6 0 2.564918 -0.428013 -1.082452 11 6 0 1.774413 2.060098 0.372700 12 1 0 -0.676391 1.766002 1.429860 13 1 0 -1.309987 -0.381188 2.541966 14 1 0 2.731573 2.164135 -0.115391 15 16 0 -1.405639 0.274458 -0.883824 16 8 0 -2.763656 0.433391 -0.471415 17 8 0 -0.650650 -0.952723 -1.151778 18 1 0 3.169553 0.420590 -1.370263 19 1 0 1.443192 2.971874 0.846246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385301 0.000000 3 C 2.493435 1.486292 0.000000 4 C 2.868544 2.513121 1.487254 0.000000 5 C 2.420850 2.758673 2.502617 1.477972 0.000000 6 C 1.416643 2.407303 2.879607 2.471467 1.386643 7 H 4.058578 2.719580 2.135929 3.495287 4.632619 8 H 1.086368 2.156381 3.473537 3.950564 3.400435 9 H 2.159443 1.091310 2.209028 3.494100 3.836104 10 C 3.688428 2.457661 1.341252 2.497891 3.763465 11 C 4.167233 3.771688 2.494572 1.341275 2.456803 12 H 3.416233 3.844674 3.479487 2.200043 1.092019 13 H 2.170623 3.388006 3.970306 3.454831 2.159021 14 H 4.860652 4.227597 2.786315 2.138402 3.463494 15 S 3.150668 2.992010 3.074872 2.868715 2.404944 16 O 3.808293 4.071442 4.374318 3.967367 3.038817 17 O 2.567674 1.974727 2.446652 2.982689 2.925319 18 H 4.608082 3.467278 2.138189 2.790170 4.223032 19 H 4.810238 4.641895 3.491566 2.134597 2.724277 6 7 8 9 10 6 C 0.000000 7 H 4.867483 0.000000 8 H 2.171142 4.741531 0.000000 9 H 3.400215 2.484311 2.506222 0.000000 10 C 4.216742 1.080813 4.553909 2.676203 0.000000 11 C 3.632661 4.068075 5.236093 4.675569 2.988822 12 H 2.157379 5.589105 4.308655 4.914763 4.650967 13 H 1.091406 5.936606 2.489799 4.291086 5.305985 14 H 4.546370 3.798757 5.911994 4.972662 2.771680 15 S 2.848507 4.630829 3.926440 3.661352 4.037108 16 O 3.240072 6.015739 4.358098 4.732347 5.432226 17 O 2.970438 3.574656 3.244897 2.337096 3.258835 18 H 4.923571 1.803013 5.534335 3.756320 1.080993 19 H 3.990886 5.146513 5.854777 5.614577 4.066617 11 12 13 14 15 11 C 0.000000 12 H 2.685242 0.000000 13 H 4.492117 2.499729 0.000000 14 H 1.079450 3.763048 5.465750 0.000000 15 S 3.857472 2.847743 3.489277 4.612796 0.000000 16 O 4.894157 3.122078 3.443422 5.772328 1.428128 17 O 4.157169 3.749264 3.795407 4.714694 1.465531 18 H 2.769895 4.943896 6.001221 2.192368 4.603299 19 H 1.079486 2.507463 4.658163 1.799198 4.287777 16 17 18 19 16 O 0.000000 17 O 2.617059 0.000000 18 H 6.000921 4.065425 0.000000 19 H 5.087013 4.876345 3.795034 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098243 -1.306906 1.537224 2 6 0 0.642035 -1.532698 0.388283 3 6 0 1.498608 -0.459161 -0.179928 4 6 0 1.141338 0.925213 0.229697 5 6 0 -0.123431 1.049791 0.984178 6 6 0 -0.517311 0.016332 1.820599 7 1 0 2.735982 -1.764933 -1.331475 8 1 0 -0.495376 -2.134127 2.118762 9 1 0 0.796464 -2.544928 0.010792 10 6 0 2.495092 -0.756222 -1.027120 11 6 0 1.909135 1.996212 -0.020234 12 1 0 -0.519790 2.057821 1.123030 13 1 0 -1.250071 0.186860 2.611263 14 1 0 2.854641 1.948311 -0.538824 15 16 0 -1.415284 0.235581 -0.873760 16 8 0 -2.746663 0.555422 -0.467946 17 8 0 -0.747544 -1.067530 -0.935438 18 1 0 3.141967 -0.013963 -1.473383 19 1 0 1.651044 2.997159 0.290867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4906082 0.9221530 0.8706923 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5452759955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995799 0.086286 -0.018222 0.024647 Ang= 10.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.728747402258E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223460 -0.003091076 -0.005929035 2 6 0.003099098 -0.002208929 0.008608908 3 6 0.000008884 0.000047941 -0.001790667 4 6 -0.002765388 0.000439303 -0.001204665 5 6 0.000332174 -0.004378175 0.006059291 6 6 -0.000442110 0.009557247 -0.005607938 7 1 -0.000097524 0.000004088 0.000007255 8 1 0.000259383 0.000211962 -0.000006934 9 1 0.000069144 0.000008834 -0.000123434 10 6 0.000490605 0.000485127 0.001425972 11 6 -0.000020539 -0.000313035 -0.000818983 12 1 0.000529439 -0.001224326 -0.000536515 13 1 0.000241636 0.000037787 -0.000114813 14 1 -0.000134380 -0.000174692 0.000098870 15 16 0.002611203 -0.004795421 0.004320979 16 8 0.001805525 -0.000137451 -0.001077623 17 8 -0.007034201 0.005678578 -0.003414985 18 1 -0.000114110 -0.000069935 0.000164712 19 1 -0.000062299 -0.000077828 -0.000060398 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557247 RMS 0.002896680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011331705 RMS 0.002049449 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05984 0.00239 0.00771 0.01053 0.01378 Eigenvalues --- 0.01690 0.01812 0.01931 0.01962 0.02073 Eigenvalues --- 0.02434 0.02840 0.04147 0.04417 0.04468 Eigenvalues --- 0.04879 0.06691 0.07702 0.08257 0.08530 Eigenvalues --- 0.08608 0.10170 0.10499 0.10700 0.10810 Eigenvalues --- 0.10956 0.13467 0.13851 0.14813 0.15339 Eigenvalues --- 0.17833 0.17964 0.25963 0.26006 0.26854 Eigenvalues --- 0.26895 0.26996 0.27510 0.27949 0.28005 Eigenvalues --- 0.28112 0.36905 0.37887 0.38929 0.45600 Eigenvalues --- 0.49561 0.56796 0.58921 0.70347 0.75497 Eigenvalues --- 0.76970 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.76372 0.20473 -0.19975 -0.19697 0.18602 D37 D30 R19 D12 D4 1 0.16975 -0.16887 -0.16554 0.16369 -0.16044 RFO step: Lambda0=6.080150589D-04 Lambda=-1.65585514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10770798 RMS(Int)= 0.00247709 Iteration 2 RMS(Cart)= 0.00460712 RMS(Int)= 0.00044599 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00044597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61784 -0.00524 0.00000 0.00633 0.00650 2.62434 R2 2.67707 0.00385 0.00000 -0.00953 -0.00910 2.66797 R3 2.05294 -0.00027 0.00000 -0.00167 -0.00167 2.05127 R4 2.80868 0.00038 0.00000 0.00499 0.00468 2.81336 R5 2.06228 0.00007 0.00000 0.00071 0.00071 2.06299 R6 3.73169 0.00218 0.00000 -0.05966 -0.05966 3.67203 R7 2.81050 -0.00064 0.00000 0.00183 0.00140 2.81190 R8 2.53460 -0.00083 0.00000 -0.00229 -0.00229 2.53231 R9 2.79296 -0.00171 0.00000 0.00095 0.00089 2.79385 R10 2.53464 -0.00058 0.00000 -0.00050 -0.00050 2.53414 R11 2.62037 -0.00753 0.00000 0.00301 0.00326 2.62363 R12 2.06362 -0.00143 0.00000 -0.00088 -0.00088 2.06274 R13 2.06246 -0.00025 0.00000 0.00090 0.00090 2.06336 R14 2.04244 -0.00004 0.00000 0.00012 0.00012 2.04256 R15 2.04278 -0.00016 0.00000 0.00019 0.00019 2.04297 R16 2.03986 -0.00018 0.00000 -0.00023 -0.00023 2.03963 R17 2.03993 -0.00007 0.00000 -0.00022 -0.00022 2.03971 R18 2.69877 -0.00204 0.00000 0.00353 0.00353 2.70230 R19 2.76945 -0.00581 0.00000 0.01199 0.01199 2.78145 A1 2.06715 -0.00128 0.00000 -0.00515 -0.00568 2.06147 A2 2.11205 0.00062 0.00000 0.00133 0.00150 2.11355 A3 2.08982 0.00064 0.00000 0.00688 0.00711 2.09693 A4 2.10287 0.00050 0.00000 -0.00779 -0.00889 2.09397 A5 2.11027 0.00056 0.00000 0.00203 0.00239 2.11266 A6 1.71280 -0.00457 0.00000 -0.01138 -0.01122 1.70159 A7 2.04447 -0.00064 0.00000 -0.00106 -0.00079 2.04368 A8 1.54993 0.00006 0.00000 0.02445 0.02440 1.57433 A9 1.65710 0.00289 0.00000 0.01580 0.01576 1.67286 A10 2.01373 -0.00014 0.00000 0.00189 -0.00035 2.01338 A11 2.10561 0.00092 0.00000 0.00042 0.00137 2.10698 A12 2.16350 -0.00079 0.00000 -0.00162 -0.00067 2.16283 A13 2.00935 -0.00011 0.00000 0.00279 0.00090 2.01024 A14 2.15847 -0.00070 0.00000 -0.00579 -0.00487 2.15360 A15 2.11493 0.00081 0.00000 0.00329 0.00421 2.11915 A16 2.08080 0.00060 0.00000 0.01004 0.00909 2.08989 A17 2.04128 -0.00019 0.00000 -0.00737 -0.00696 2.03432 A18 2.10386 0.00000 0.00000 -0.00892 -0.00851 2.09536 A19 2.08457 0.00152 0.00000 0.00533 0.00491 2.08948 A20 2.08227 -0.00067 0.00000 0.00100 0.00121 2.08349 A21 2.10743 -0.00079 0.00000 -0.00544 -0.00523 2.10220 A22 2.15335 -0.00002 0.00000 0.00075 0.00075 2.15410 A23 2.15708 -0.00011 0.00000 -0.00109 -0.00109 2.15599 A24 1.97275 0.00013 0.00000 0.00034 0.00034 1.97309 A25 2.15975 -0.00015 0.00000 -0.00118 -0.00118 2.15857 A26 2.15296 0.00001 0.00000 0.00066 0.00066 2.15362 A27 1.97036 0.00015 0.00000 0.00057 0.00057 1.97093 A28 2.25992 0.00020 0.00000 -0.01604 -0.01604 2.24387 A29 2.09655 -0.01133 0.00000 -0.02057 -0.02057 2.07597 D1 0.48801 -0.00132 0.00000 0.01979 0.01944 0.50744 D2 -2.90152 0.00056 0.00000 -0.01288 -0.01317 -2.91469 D3 -1.14253 0.00125 0.00000 -0.00072 -0.00089 -1.14342 D4 -2.83412 -0.00135 0.00000 0.03985 0.03966 -2.79446 D5 0.05954 0.00053 0.00000 0.00718 0.00705 0.06659 D6 1.81853 0.00122 0.00000 0.01933 0.01933 1.83786 D7 -0.05485 -0.00016 0.00000 0.03275 0.03273 -0.02211 D8 2.94480 0.00027 0.00000 0.03939 0.03954 2.98434 D9 -3.01827 -0.00013 0.00000 0.01352 0.01329 -3.00498 D10 -0.01862 0.00030 0.00000 0.02017 0.02010 0.00147 D11 -0.36986 0.00119 0.00000 -0.10300 -0.10298 -0.47284 D12 2.79932 0.00130 0.00000 -0.12979 -0.12982 2.66949 D13 3.01059 -0.00078 0.00000 -0.07201 -0.07214 2.93846 D14 -0.10341 -0.00067 0.00000 -0.09880 -0.09898 -0.20239 D15 1.35351 -0.00405 0.00000 -0.10228 -0.10236 1.25115 D16 -1.76050 -0.00394 0.00000 -0.12907 -0.12920 -1.88970 D17 0.95533 -0.00105 0.00000 -0.04472 -0.04523 0.91010 D18 -1.15019 -0.00128 0.00000 -0.03991 -0.03920 -1.18939 D19 3.08853 -0.00070 0.00000 -0.04129 -0.04149 3.04703 D20 -0.14473 -0.00010 0.00000 0.12752 0.12734 -0.01739 D21 2.96529 -0.00003 0.00000 0.13802 0.13786 3.10315 D22 2.96825 -0.00018 0.00000 0.15535 0.15519 3.12343 D23 -0.20491 -0.00011 0.00000 0.16585 0.16570 -0.03921 D24 -0.01135 0.00000 0.00000 0.02255 0.02255 0.01120 D25 3.13395 0.00001 0.00000 0.02149 0.02148 -3.12775 D26 -3.12289 0.00010 0.00000 -0.00670 -0.00669 -3.12959 D27 0.02241 0.00011 0.00000 -0.00776 -0.00776 0.01465 D28 0.56663 -0.00127 0.00000 -0.08213 -0.08229 0.48435 D29 -2.92972 -0.00006 0.00000 -0.10268 -0.10268 -3.03240 D30 -2.54425 -0.00130 0.00000 -0.09217 -0.09240 -2.63665 D31 0.24258 -0.00009 0.00000 -0.11271 -0.11279 0.12979 D32 -0.00207 -0.00008 0.00000 0.00390 0.00391 0.00184 D33 -3.12706 -0.00007 0.00000 0.00031 0.00031 -3.12674 D34 3.10612 -0.00003 0.00000 0.01499 0.01499 3.12111 D35 -0.01887 -0.00003 0.00000 0.01140 0.01139 -0.00748 D36 -0.48075 0.00121 0.00000 -0.00352 -0.00326 -0.48400 D37 2.80489 0.00076 0.00000 -0.01081 -0.01068 2.79421 D38 3.02859 -0.00001 0.00000 0.01727 0.01736 3.04595 D39 0.03104 -0.00046 0.00000 0.00997 0.00994 0.04097 D40 -1.87376 -0.00106 0.00000 0.00890 0.00890 -1.86486 Item Value Threshold Converged? Maximum Force 0.011332 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.338506 0.001800 NO RMS Displacement 0.107149 0.001200 NO Predicted change in Energy=-6.898297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072791 -1.607070 1.196101 2 6 0 0.700442 -1.552925 0.043810 3 6 0 1.543028 -0.356709 -0.231050 4 6 0 1.058817 0.915546 0.369810 5 6 0 -0.202453 0.810276 1.133946 6 6 0 -0.542357 -0.391737 1.739912 7 1 0 2.992434 -1.384421 -1.415352 8 1 0 -0.434574 -2.553913 1.584527 9 1 0 0.912510 -2.454057 -0.534782 10 6 0 2.653850 -0.457804 -0.973719 11 6 0 1.714888 2.080004 0.260629 12 1 0 -0.633885 1.745709 1.494952 13 1 0 -1.269952 -0.414812 2.553718 14 1 0 2.646594 2.194364 -0.272092 15 16 0 -1.417162 0.338716 -0.761215 16 8 0 -2.769855 0.444729 -0.309700 17 8 0 -0.671696 -0.869323 -1.150249 18 1 0 3.304882 0.377450 -1.191133 19 1 0 1.370473 3.000101 0.707656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388739 0.000000 3 C 2.492194 1.488769 0.000000 4 C 2.885635 2.515564 1.487994 0.000000 5 C 2.421619 2.754694 2.504351 1.478441 0.000000 6 C 1.411828 2.402013 2.869625 2.479905 1.388368 7 H 4.032972 2.722274 2.135308 3.495072 4.639280 8 H 1.085483 2.159640 3.469140 3.967733 3.402157 9 H 2.164292 1.091687 2.211034 3.491979 3.831927 10 C 3.669265 2.459769 1.340039 2.497057 3.769450 11 C 4.203025 3.778133 2.491757 1.341011 2.459896 12 H 3.412516 3.842815 3.483991 2.195531 1.091555 13 H 2.167440 3.387830 3.958682 3.458681 2.157811 14 H 4.899137 4.234321 2.779841 2.137393 3.465503 15 S 3.069936 2.951375 3.086651 2.782521 2.299896 16 O 3.708298 4.019770 4.387419 3.916903 2.968045 17 O 2.531465 1.943154 2.452081 2.913934 2.873811 18 H 4.587579 3.469084 2.136558 2.787633 4.230217 19 H 4.852589 4.649697 3.489860 2.134628 2.729680 6 7 8 9 10 6 C 0.000000 7 H 4.841059 0.000000 8 H 2.170430 4.702273 0.000000 9 H 3.397651 2.499121 2.513180 0.000000 10 C 4.193316 1.080878 4.525115 2.685137 0.000000 11 C 3.659636 4.055031 5.276939 4.672708 2.974178 12 H 2.153383 5.605156 4.305171 4.914183 4.664655 13 H 1.091883 5.904370 2.492577 4.296567 5.276446 14 H 4.572251 3.772843 5.957077 4.968286 2.743415 15 S 2.748542 4.779291 3.851660 3.643929 4.153642 16 O 3.140435 6.145911 4.246585 4.691847 5.538236 17 O 2.932208 3.709643 3.220724 2.323766 3.355558 18 H 4.897338 1.803354 5.502791 3.764528 1.081092 19 H 4.028528 5.134389 5.905436 5.612595 4.053540 11 12 13 14 15 11 C 0.000000 12 H 2.674330 0.000000 13 H 4.515710 2.488658 0.000000 14 H 1.079326 3.753036 5.489293 0.000000 15 S 3.726391 2.771903 3.402684 4.494083 0.000000 16 O 4.807527 3.084102 3.344799 5.692148 1.429994 17 O 4.047826 3.719800 3.779399 4.600912 1.471878 18 H 2.744883 4.959947 5.964956 2.139896 4.741733 19 H 1.079368 2.492145 4.694830 1.799334 4.124496 16 17 18 19 16 O 0.000000 17 O 2.614484 0.000000 18 H 6.138720 4.167648 0.000000 19 H 4.970639 4.753389 3.771689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148102 -1.487724 1.320820 2 6 0 0.650598 -1.555518 0.186766 3 6 0 1.537632 -0.413598 -0.167664 4 6 0 1.082927 0.919434 0.312333 5 6 0 -0.196941 0.918479 1.052419 6 6 0 -0.588842 -0.216677 1.749124 7 1 0 2.977124 -1.582472 -1.226502 8 1 0 -0.548900 -2.386536 1.778828 9 1 0 0.845092 -2.508629 -0.308744 10 6 0 2.659935 -0.611685 -0.872577 11 6 0 1.779054 2.049558 0.121185 12 1 0 -0.604919 1.894077 1.323076 13 1 0 -1.333787 -0.148077 2.544459 14 1 0 2.725031 2.089404 -0.396970 15 16 0 -1.386285 0.325623 -0.824681 16 8 0 -2.743978 0.511390 -0.415971 17 8 0 -0.672878 -0.933565 -1.092856 18 1 0 3.342492 0.181552 -1.143963 19 1 0 1.455710 3.014490 0.480893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5477550 0.9401163 0.8648544 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7702117209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998371 -0.052810 0.016208 -0.014255 Ang= -6.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.655272487427E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199260 0.000075116 0.000096550 2 6 0.000355357 0.000234284 -0.000115487 3 6 -0.000200605 0.000007177 -0.000084458 4 6 -0.000268602 -0.000365871 0.000123992 5 6 0.000134428 0.000101792 -0.000399582 6 6 -0.000027837 -0.000360952 -0.000011252 7 1 0.000005028 0.000004877 -0.000016344 8 1 -0.000024254 -0.000024564 -0.000017824 9 1 -0.000114970 0.000013774 -0.000092220 10 6 0.000288164 -0.000231698 0.000279858 11 6 -0.000217166 0.000245024 -0.000332874 12 1 0.000108904 0.000028738 0.000210979 13 1 0.000036920 -0.000007327 0.000076184 14 1 0.000006609 0.000030364 -0.000017675 15 16 0.000131304 0.000324813 0.000220674 16 8 -0.000209805 -0.000002682 -0.000069974 17 8 0.000160251 -0.000083238 0.000154609 18 1 0.000026734 0.000008106 -0.000011441 19 1 0.000008798 0.000002268 0.000006285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399582 RMS 0.000169502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361285 RMS 0.000149837 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04947 0.00274 0.00774 0.01054 0.01362 Eigenvalues --- 0.01673 0.01800 0.01928 0.01959 0.02067 Eigenvalues --- 0.02422 0.02836 0.04133 0.04416 0.04466 Eigenvalues --- 0.04826 0.06718 0.07697 0.08252 0.08530 Eigenvalues --- 0.08607 0.10166 0.10497 0.10703 0.10811 Eigenvalues --- 0.10945 0.13491 0.13869 0.14863 0.15420 Eigenvalues --- 0.17884 0.18049 0.25980 0.26020 0.26855 Eigenvalues --- 0.26905 0.27007 0.27526 0.27949 0.28007 Eigenvalues --- 0.28114 0.36936 0.37904 0.39014 0.45668 Eigenvalues --- 0.49611 0.56886 0.58987 0.70667 0.75513 Eigenvalues --- 0.76989 Eigenvectors required to have negative eigenvalues: R6 D36 D11 D1 D28 1 -0.77095 -0.19911 -0.18837 0.18824 0.18299 R19 D37 D12 D4 D30 1 0.16688 -0.16446 -0.16320 0.15282 0.14717 RFO step: Lambda0=2.661297509D-06 Lambda=-1.80658588D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05392390 RMS(Int)= 0.00059958 Iteration 2 RMS(Cart)= 0.00109588 RMS(Int)= 0.00012987 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62434 0.00009 0.00000 -0.00175 -0.00168 2.62266 R2 2.66797 -0.00028 0.00000 0.00099 0.00112 2.66908 R3 2.05127 0.00002 0.00000 0.00026 0.00026 2.05152 R4 2.81336 -0.00029 0.00000 -0.00178 -0.00181 2.81156 R5 2.06299 0.00002 0.00000 -0.00015 -0.00015 2.06284 R6 3.67203 -0.00016 0.00000 0.01693 0.01693 3.68896 R7 2.81190 -0.00007 0.00000 -0.00017 -0.00029 2.81161 R8 2.53231 0.00014 0.00000 0.00017 0.00017 2.53247 R9 2.79385 -0.00019 0.00000 -0.00117 -0.00124 2.79261 R10 2.53414 0.00017 0.00000 0.00101 0.00101 2.53516 R11 2.62363 0.00018 0.00000 -0.00098 -0.00093 2.62270 R12 2.06274 0.00005 0.00000 0.00074 0.00074 2.06348 R13 2.06336 0.00003 0.00000 0.00003 0.00003 2.06339 R14 2.04256 0.00000 0.00000 -0.00009 -0.00009 2.04247 R15 2.04297 0.00002 0.00000 0.00017 0.00017 2.04314 R16 2.03963 0.00002 0.00000 -0.00001 -0.00001 2.03962 R17 2.03971 0.00000 0.00000 -0.00012 -0.00012 2.03959 R18 2.70230 0.00018 0.00000 -0.00050 -0.00050 2.70180 R19 2.78145 0.00034 0.00000 -0.00184 -0.00184 2.77961 A1 2.06147 -0.00006 0.00000 0.00037 0.00022 2.06170 A2 2.11355 0.00005 0.00000 0.00041 0.00048 2.11403 A3 2.09693 0.00001 0.00000 -0.00034 -0.00027 2.09666 A4 2.09397 0.00025 0.00000 -0.00158 -0.00182 2.09216 A5 2.11266 -0.00014 0.00000 0.00140 0.00151 2.11417 A6 1.70159 0.00000 0.00000 -0.00478 -0.00478 1.69680 A7 2.04368 -0.00008 0.00000 0.00146 0.00158 2.04525 A8 1.57433 -0.00036 0.00000 0.00497 0.00498 1.57930 A9 1.67286 0.00024 0.00000 -0.00467 -0.00468 1.66818 A10 2.01338 -0.00018 0.00000 -0.00032 -0.00089 2.01249 A11 2.10698 -0.00008 0.00000 -0.00204 -0.00178 2.10520 A12 2.16283 0.00026 0.00000 0.00237 0.00263 2.16546 A13 2.01024 0.00004 0.00000 0.00207 0.00144 2.01168 A14 2.15360 0.00010 0.00000 -0.00082 -0.00055 2.15305 A15 2.11915 -0.00014 0.00000 -0.00098 -0.00071 2.11844 A16 2.08989 0.00013 0.00000 0.00775 0.00736 2.09725 A17 2.03432 -0.00007 0.00000 -0.00165 -0.00147 2.03286 A18 2.09536 -0.00007 0.00000 -0.00300 -0.00285 2.09251 A19 2.08948 -0.00014 0.00000 0.00064 0.00046 2.08994 A20 2.08349 0.00007 0.00000 -0.00044 -0.00034 2.08314 A21 2.10220 0.00006 0.00000 -0.00014 -0.00006 2.10213 A22 2.15410 0.00001 0.00000 0.00033 0.00033 2.15444 A23 2.15599 0.00001 0.00000 0.00000 0.00000 2.15599 A24 1.97309 -0.00002 0.00000 -0.00034 -0.00034 1.97276 A25 2.15857 0.00003 0.00000 0.00024 0.00024 2.15881 A26 2.15362 -0.00001 0.00000 0.00023 0.00023 2.15384 A27 1.97093 -0.00002 0.00000 -0.00047 -0.00047 1.97046 A28 2.24387 -0.00008 0.00000 0.00129 0.00129 2.24516 A29 2.07597 -0.00005 0.00000 0.00712 0.00712 2.08309 D1 0.50744 -0.00008 0.00000 -0.00610 -0.00616 0.50129 D2 -2.91469 0.00004 0.00000 -0.00053 -0.00056 -2.91525 D3 -1.14342 0.00029 0.00000 -0.00881 -0.00884 -1.15226 D4 -2.79446 -0.00008 0.00000 -0.00304 -0.00306 -2.79752 D5 0.06659 0.00005 0.00000 0.00254 0.00254 0.06914 D6 1.83786 0.00030 0.00000 -0.00575 -0.00573 1.83213 D7 -0.02211 0.00021 0.00000 0.02014 0.02016 -0.00195 D8 2.98434 0.00012 0.00000 0.02058 0.02064 3.00498 D9 -3.00498 0.00020 0.00000 0.01703 0.01702 -2.98795 D10 0.00147 0.00012 0.00000 0.01747 0.01750 0.01897 D11 -0.47284 -0.00012 0.00000 -0.04040 -0.04038 -0.51322 D12 2.66949 -0.00008 0.00000 -0.05007 -0.05004 2.61946 D13 2.93846 -0.00023 0.00000 -0.04578 -0.04578 2.89268 D14 -0.20239 -0.00019 0.00000 -0.05544 -0.05544 -0.25783 D15 1.25115 -0.00031 0.00000 -0.04318 -0.04318 1.20796 D16 -1.88970 -0.00027 0.00000 -0.05284 -0.05284 -1.94255 D17 0.91010 0.00010 0.00000 0.00039 0.00026 0.91037 D18 -1.18939 -0.00010 0.00000 0.00161 0.00173 -1.18766 D19 3.04703 0.00000 0.00000 -0.00017 -0.00016 3.04687 D20 -0.01739 0.00021 0.00000 0.06821 0.06818 0.05080 D21 3.10315 0.00027 0.00000 0.08216 0.08214 -3.09789 D22 3.12343 0.00017 0.00000 0.07822 0.07822 -3.08153 D23 -0.03921 0.00022 0.00000 0.09216 0.09218 0.05296 D24 0.01120 -0.00001 0.00000 0.00905 0.00906 0.02026 D25 -3.12775 -0.00002 0.00000 0.00969 0.00970 -3.11805 D26 -3.12959 0.00003 0.00000 -0.00147 -0.00148 -3.13106 D27 0.01465 0.00002 0.00000 -0.00083 -0.00084 0.01381 D28 0.48435 -0.00014 0.00000 -0.05717 -0.05719 0.42716 D29 -3.03240 -0.00016 0.00000 -0.04915 -0.04913 -3.08153 D30 -2.63665 -0.00020 0.00000 -0.07081 -0.07084 -2.70749 D31 0.12979 -0.00022 0.00000 -0.06280 -0.06278 0.06700 D32 0.00184 -0.00002 0.00000 -0.00335 -0.00334 -0.00150 D33 -3.12674 -0.00002 0.00000 -0.00262 -0.00261 -3.12935 D34 3.12111 0.00005 0.00000 0.01148 0.01147 3.13258 D35 -0.00748 0.00004 0.00000 0.01221 0.01220 0.00472 D36 -0.48400 -0.00004 0.00000 0.01129 0.01139 -0.47261 D37 2.79421 0.00004 0.00000 0.01086 0.01093 2.80514 D38 3.04595 -0.00003 0.00000 0.00259 0.00265 3.04860 D39 0.04097 0.00006 0.00000 0.00217 0.00219 0.04317 D40 -1.86486 -0.00027 0.00000 -0.00832 -0.00832 -1.87318 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.181204 0.001800 NO RMS Displacement 0.053967 0.001200 NO Predicted change in Energy=-9.420832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079563 -1.622856 1.174501 2 6 0 0.692909 -1.553419 0.023591 3 6 0 1.550470 -0.362800 -0.222574 4 6 0 1.053765 0.911042 0.364177 5 6 0 -0.184157 0.796891 1.163154 6 6 0 -0.525679 -0.413074 1.750986 7 1 0 3.035828 -1.403453 -1.350074 8 1 0 -0.456819 -2.572676 1.540680 9 1 0 0.888502 -2.442146 -0.579336 10 6 0 2.689277 -0.474335 -0.920153 11 6 0 1.673161 2.089704 0.200296 12 1 0 -0.598440 1.728246 1.554683 13 1 0 -1.238000 -0.444867 2.577927 14 1 0 2.582252 2.214405 -0.367981 15 16 0 -1.419756 0.380462 -0.741924 16 8 0 -2.773389 0.491793 -0.295370 17 8 0 -0.684383 -0.825367 -1.152736 18 1 0 3.357703 0.354280 -1.108717 19 1 0 1.319512 3.012294 0.634639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387850 0.000000 3 C 2.489290 1.487811 0.000000 4 C 2.891660 2.513918 1.487839 0.000000 5 C 2.422033 2.755323 2.504807 1.477784 0.000000 6 C 1.412419 2.401923 2.864936 2.484183 1.387876 7 H 4.015878 2.720058 2.135534 3.496300 4.639627 8 H 1.085619 2.159240 3.467250 3.975213 3.401596 9 H 2.164331 1.091610 2.211144 3.487319 3.831218 10 C 3.656932 2.457755 1.340126 2.498734 3.769988 11 C 4.219504 3.776833 2.491716 1.341548 2.459287 12 H 3.412280 3.844626 3.485532 2.194291 1.091947 13 H 2.167773 3.388500 3.952860 3.462855 2.157343 14 H 4.918240 4.233137 2.779875 2.138009 3.465074 15 S 3.079300 2.964669 3.105544 2.761029 2.308558 16 O 3.726789 4.037307 4.408104 3.906133 2.987390 17 O 2.533343 1.952112 2.464496 2.887439 2.871462 18 H 4.575691 3.467357 2.136713 2.790614 4.231084 19 H 4.871701 4.648844 3.489902 2.135189 2.729168 6 7 8 9 10 6 C 0.000000 7 H 4.825117 0.000000 8 H 2.170911 4.682107 0.000000 9 H 3.398152 2.506777 2.514238 0.000000 10 C 4.180273 1.080829 4.511835 2.689094 0.000000 11 C 3.674702 4.057420 5.298229 4.664887 2.976943 12 H 2.151530 5.608303 4.303276 4.914998 4.667469 13 H 1.091899 5.883340 2.492729 4.298772 5.259367 14 H 4.588344 3.776127 5.982899 4.959529 2.746939 15 S 2.764719 4.837812 3.854680 3.649877 4.200785 16 O 3.171523 6.200916 4.257763 4.700859 5.582515 17 O 2.937137 3.770027 3.218596 2.327387 3.399839 18 H 4.883378 1.803187 5.489713 3.767917 1.081181 19 H 4.047728 5.136502 5.930274 5.604500 4.055887 11 12 13 14 15 11 C 0.000000 12 H 2.669305 0.000000 13 H 4.533435 2.485656 0.000000 14 H 1.079322 3.748305 5.508577 0.000000 15 S 3.657242 2.786661 3.425728 4.418059 0.000000 16 O 4.750875 3.111577 3.389776 5.626327 1.429730 17 O 3.985769 3.722693 3.790662 4.530669 1.470906 18 H 2.750071 4.963119 5.945625 2.147109 4.791590 19 H 1.079303 2.484714 4.719025 1.798996 4.040427 16 17 18 19 16 O 0.000000 17 O 2.614178 0.000000 18 H 6.186334 4.210934 0.000000 19 H 4.895884 4.683796 3.776049 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113629 -1.598312 1.198978 2 6 0 0.687357 -1.556947 0.066354 3 6 0 1.556819 -0.375793 -0.183634 4 6 0 1.052314 0.912523 0.363524 5 6 0 -0.205518 0.821100 1.133814 6 6 0 -0.567636 -0.374492 1.738487 7 1 0 3.064202 -1.447033 -1.251691 8 1 0 -0.504667 -2.538376 1.575722 9 1 0 0.893217 -2.459199 -0.512589 10 6 0 2.711909 -0.507388 -0.850259 11 6 0 1.681594 2.084569 0.190128 12 1 0 -0.624564 1.762475 1.495149 13 1 0 -1.300303 -0.385396 2.548008 14 1 0 2.605059 2.192963 -0.357958 15 16 0 -1.395840 0.369886 -0.792057 16 8 0 -2.759493 0.496919 -0.381645 17 8 0 -0.656737 -0.847784 -1.158896 18 1 0 3.389019 0.313944 -1.039699 19 1 0 1.322062 3.017814 0.595942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5490012 0.9414519 0.8608036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6380260553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 -0.034331 0.000114 -0.011171 Ang= -4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645130781987E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565497 -0.000424242 -0.000572007 2 6 -0.000109825 -0.000487643 0.000841720 3 6 -0.000022696 0.000031406 -0.000249913 4 6 0.000091073 0.000280498 -0.000143394 5 6 0.000238910 -0.000259424 0.001091873 6 6 -0.000258760 0.001109810 -0.000555023 7 1 -0.000018572 -0.000000164 -0.000004264 8 1 0.000014372 0.000035168 0.000007406 9 1 -0.000006757 0.000044688 -0.000019232 10 6 0.000043942 0.000107648 0.000238382 11 6 -0.000007937 -0.000129960 -0.000047477 12 1 -0.000045650 -0.000097485 -0.000128764 13 1 -0.000040663 -0.000001258 -0.000083829 14 1 -0.000016725 -0.000029804 0.000008650 15 16 -0.000000470 -0.001001757 0.000022630 16 8 0.000404156 0.000005478 0.000046692 17 8 -0.000811379 0.000837777 -0.000485003 18 1 -0.000014637 -0.000012704 0.000034315 19 1 -0.000003878 -0.000008032 -0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109810 RMS 0.000369415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999198 RMS 0.000253101 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05230 0.00181 0.00776 0.01065 0.01304 Eigenvalues --- 0.01690 0.01820 0.01928 0.01956 0.02076 Eigenvalues --- 0.02455 0.02839 0.04079 0.04415 0.04471 Eigenvalues --- 0.04828 0.06812 0.07695 0.08265 0.08531 Eigenvalues --- 0.08610 0.10166 0.10505 0.10703 0.10812 Eigenvalues --- 0.10953 0.13559 0.13906 0.14875 0.15504 Eigenvalues --- 0.17898 0.18176 0.25954 0.26024 0.26856 Eigenvalues --- 0.26906 0.27002 0.27524 0.27950 0.28008 Eigenvalues --- 0.28115 0.36954 0.37917 0.39049 0.45713 Eigenvalues --- 0.49688 0.57046 0.59042 0.71022 0.75519 Eigenvalues --- 0.77008 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.76868 -0.20464 0.20139 0.19296 -0.17933 D30 D37 R19 D4 D12 1 0.17043 -0.16660 0.16603 0.15485 -0.15325 RFO step: Lambda0=1.927732826D-05 Lambda=-5.67719087D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02577094 RMS(Int)= 0.00018003 Iteration 2 RMS(Cart)= 0.00031794 RMS(Int)= 0.00002793 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62266 -0.00058 0.00000 0.00119 0.00119 2.62385 R2 2.66908 0.00074 0.00000 -0.00017 -0.00015 2.66893 R3 2.05152 -0.00003 0.00000 -0.00037 -0.00037 2.05115 R4 2.81156 0.00030 0.00000 0.00157 0.00155 2.81311 R5 2.06284 -0.00003 0.00000 -0.00019 -0.00019 2.06265 R6 3.68896 0.00048 0.00000 -0.01661 -0.01661 3.67235 R7 2.81161 0.00007 0.00000 0.00029 0.00027 2.81188 R8 2.53247 -0.00014 0.00000 -0.00053 -0.00053 2.53195 R9 2.79261 0.00002 0.00000 -0.00005 -0.00006 2.79255 R10 2.53516 -0.00016 0.00000 -0.00026 -0.00026 2.53490 R11 2.62270 -0.00064 0.00000 -0.00016 -0.00015 2.62256 R12 2.06348 -0.00011 0.00000 -0.00043 -0.00043 2.06305 R13 2.06339 -0.00004 0.00000 0.00014 0.00014 2.06353 R14 2.04247 0.00000 0.00000 -0.00001 -0.00001 2.04246 R15 2.04314 -0.00002 0.00000 -0.00001 -0.00001 2.04313 R16 2.03962 -0.00002 0.00000 -0.00003 -0.00003 2.03959 R17 2.03959 -0.00001 0.00000 -0.00004 -0.00004 2.03954 R18 2.70180 -0.00037 0.00000 -0.00046 -0.00046 2.70133 R19 2.77961 -0.00100 0.00000 0.00050 0.00050 2.78011 A1 2.06170 -0.00005 0.00000 -0.00119 -0.00122 2.06048 A2 2.11403 0.00001 0.00000 0.00058 0.00059 2.11462 A3 2.09666 0.00004 0.00000 0.00039 0.00041 2.09707 A4 2.09216 -0.00025 0.00000 -0.00588 -0.00598 2.08618 A5 2.11417 0.00024 0.00000 0.00206 0.00207 2.11624 A6 1.69680 -0.00044 0.00000 0.00466 0.00470 1.70150 A7 2.04525 0.00001 0.00000 0.00074 0.00075 2.04600 A8 1.57930 0.00055 0.00000 0.01042 0.01043 1.58974 A9 1.66818 -0.00008 0.00000 -0.00362 -0.00363 1.66455 A10 2.01249 0.00027 0.00000 0.00020 0.00006 2.01255 A11 2.10520 0.00003 0.00000 0.00030 0.00035 2.10554 A12 2.16546 -0.00030 0.00000 -0.00060 -0.00056 2.16490 A13 2.01168 -0.00007 0.00000 -0.00088 -0.00099 2.01069 A14 2.15305 -0.00008 0.00000 -0.00059 -0.00054 2.15250 A15 2.11844 0.00016 0.00000 0.00150 0.00155 2.11998 A16 2.09725 -0.00009 0.00000 0.00196 0.00189 2.09914 A17 2.03286 0.00009 0.00000 0.00057 0.00059 2.03345 A18 2.09251 0.00007 0.00000 0.00033 0.00034 2.09285 A19 2.08994 0.00029 0.00000 0.00159 0.00157 2.09151 A20 2.08314 -0.00014 0.00000 -0.00070 -0.00068 2.08246 A21 2.10213 -0.00013 0.00000 -0.00079 -0.00078 2.10136 A22 2.15444 -0.00001 0.00000 0.00012 0.00012 2.15456 A23 2.15599 -0.00002 0.00000 -0.00021 -0.00021 2.15578 A24 1.97276 0.00002 0.00000 0.00009 0.00009 1.97284 A25 2.15881 -0.00003 0.00000 -0.00029 -0.00029 2.15852 A26 2.15384 0.00001 0.00000 0.00008 0.00008 2.15392 A27 1.97046 0.00002 0.00000 0.00021 0.00021 1.97067 A28 2.24516 0.00016 0.00000 0.00065 0.00065 2.24582 A29 2.08309 -0.00098 0.00000 -0.00347 -0.00347 2.07962 D1 0.50129 0.00001 0.00000 0.01297 0.01292 0.51421 D2 -2.91525 0.00000 0.00000 -0.00006 -0.00009 -2.91534 D3 -1.15226 -0.00033 0.00000 -0.00089 -0.00090 -1.15315 D4 -2.79752 0.00000 0.00000 0.01137 0.01135 -2.78617 D5 0.06914 -0.00001 0.00000 -0.00166 -0.00167 0.06747 D6 1.83213 -0.00033 0.00000 -0.00248 -0.00248 1.82965 D7 -0.00195 -0.00028 0.00000 -0.00311 -0.00313 -0.00508 D8 3.00498 -0.00010 0.00000 -0.00230 -0.00230 3.00268 D9 -2.98795 -0.00027 0.00000 -0.00156 -0.00158 -2.98954 D10 0.01897 -0.00009 0.00000 -0.00075 -0.00075 0.01822 D11 -0.51322 0.00010 0.00000 -0.02821 -0.02820 -0.54142 D12 2.61946 0.00000 0.00000 -0.03945 -0.03943 2.58003 D13 2.89268 0.00008 0.00000 -0.01595 -0.01596 2.87672 D14 -0.25783 -0.00003 0.00000 -0.02718 -0.02719 -0.28502 D15 1.20796 -0.00011 0.00000 -0.01732 -0.01734 1.19062 D16 -1.94255 -0.00022 0.00000 -0.02855 -0.02857 -1.97112 D17 0.91037 -0.00030 0.00000 -0.01646 -0.01646 0.89391 D18 -1.18766 -0.00009 0.00000 -0.01247 -0.01247 -1.20013 D19 3.04687 -0.00016 0.00000 -0.01419 -0.01419 3.03268 D20 0.05080 -0.00005 0.00000 0.03143 0.03143 0.08223 D21 -3.09789 -0.00006 0.00000 0.03538 0.03538 -3.06251 D22 -3.08153 0.00006 0.00000 0.04310 0.04309 -3.03844 D23 0.05296 0.00005 0.00000 0.04704 0.04704 0.10000 D24 0.02026 0.00007 0.00000 0.00934 0.00934 0.02960 D25 -3.11805 0.00008 0.00000 0.00924 0.00924 -3.10881 D26 -3.13106 -0.00004 0.00000 -0.00291 -0.00291 -3.13398 D27 0.01381 -0.00004 0.00000 -0.00302 -0.00302 0.01080 D28 0.42716 -0.00015 0.00000 -0.02239 -0.02237 0.40478 D29 -3.08153 0.00005 0.00000 -0.01400 -0.01399 -3.09552 D30 -2.70749 -0.00014 0.00000 -0.02624 -0.02623 -2.73373 D31 0.06700 0.00007 0.00000 -0.01785 -0.01785 0.04916 D32 -0.00150 0.00000 0.00000 0.00070 0.00069 -0.00081 D33 -3.12935 0.00000 0.00000 0.00041 0.00040 -3.12895 D34 3.13258 -0.00001 0.00000 0.00487 0.00487 3.13745 D35 0.00472 -0.00001 0.00000 0.00458 0.00458 0.00930 D36 -0.47261 0.00027 0.00000 0.00704 0.00706 -0.46555 D37 2.80514 0.00009 0.00000 0.00621 0.00621 2.81135 D38 3.04860 0.00005 0.00000 -0.00170 -0.00168 3.04693 D39 0.04317 -0.00013 0.00000 -0.00253 -0.00253 0.04064 D40 -1.87318 0.00035 0.00000 0.02517 0.02517 -1.84802 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.097473 0.001800 NO RMS Displacement 0.025743 0.001200 NO Predicted change in Energy=-1.915867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084334 -1.623793 1.159270 2 6 0 0.680487 -1.547873 0.002912 3 6 0 1.551168 -0.361999 -0.224343 4 6 0 1.053469 0.913596 0.358107 5 6 0 -0.176176 0.797442 1.169427 6 6 0 -0.520921 -0.416249 1.747428 7 1 0 3.056303 -1.411713 -1.316302 8 1 0 -0.463976 -2.574486 1.520097 9 1 0 0.869664 -2.431090 -0.609892 10 6 0 2.707168 -0.481382 -0.891129 11 6 0 1.663195 2.094449 0.175898 12 1 0 -0.585129 1.726956 1.570187 13 1 0 -1.229197 -0.451435 2.577796 14 1 0 2.563664 2.219544 -0.405828 15 16 0 -1.431900 0.384334 -0.725581 16 8 0 -2.777569 0.477676 -0.252415 17 8 0 -0.690792 -0.810074 -1.159735 18 1 0 3.388367 0.341633 -1.057136 19 1 0 1.309704 3.018588 0.607008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388481 0.000000 3 C 2.486237 1.488633 0.000000 4 C 2.893925 2.514778 1.487983 0.000000 5 C 2.422998 2.755927 2.504119 1.477755 0.000000 6 C 1.412339 2.401518 2.860834 2.485438 1.387797 7 H 4.004627 2.720913 2.135347 3.496005 4.637687 8 H 1.085421 2.159995 3.463953 3.977383 3.402308 9 H 2.166050 1.091507 2.212291 3.486793 3.831863 10 C 3.647153 2.458485 1.339848 2.498254 3.767619 11 C 4.224477 3.776526 2.491361 1.341409 2.460206 12 H 3.412796 3.844821 3.485375 2.194470 1.091718 13 H 2.167337 3.388082 3.948469 3.464231 2.156862 14 H 4.922669 4.231650 2.778930 2.137706 3.465620 15 S 3.066134 2.954033 3.115597 2.762528 2.310532 16 O 3.696288 4.015744 4.409513 3.903795 2.981800 17 O 2.531347 1.943323 2.470246 2.883978 2.876444 18 H 4.564538 3.467932 2.136339 2.789588 4.227447 19 H 4.878528 4.649023 3.489672 2.135087 2.730868 6 7 8 9 10 6 C 0.000000 7 H 4.813930 0.000000 8 H 2.170924 4.667929 0.000000 9 H 3.398569 2.513869 2.517143 0.000000 10 C 4.169746 1.080826 4.500138 2.693859 0.000000 11 C 3.680173 4.057164 5.303836 4.661293 2.977134 12 H 2.151480 5.607415 4.303440 4.915131 4.666268 13 H 1.091973 5.869552 2.492315 4.299489 5.246838 14 H 4.593319 3.775935 5.988198 4.953754 2.747929 15 S 2.754377 4.870186 3.838562 3.638295 4.231873 16 O 3.144986 6.223802 4.220214 4.678783 5.604470 17 O 2.938631 3.798317 3.216534 2.316256 3.424371 18 H 4.870574 1.803235 5.475986 3.772517 1.081177 19 H 4.055841 5.135883 5.938193 5.601202 4.055503 11 12 13 14 15 11 C 0.000000 12 H 2.670966 0.000000 13 H 4.540548 2.485053 0.000000 14 H 1.079304 3.749957 5.515609 0.000000 15 S 3.649216 2.791095 3.413488 4.408489 0.000000 16 O 4.745292 3.112776 3.357201 5.620179 1.429484 17 O 3.970066 3.728292 3.793104 4.509817 1.471170 18 H 2.751173 4.960910 5.929889 2.151950 4.831845 19 H 1.079280 2.487252 4.729808 1.799089 4.028832 16 17 18 19 16 O 0.000000 17 O 2.614606 0.000000 18 H 6.219715 4.239870 0.000000 19 H 4.888829 4.667121 3.775752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122845 -1.598291 1.182483 2 6 0 0.677528 -1.552912 0.048806 3 6 0 1.561338 -0.376851 -0.178761 4 6 0 1.053073 0.914302 0.358533 5 6 0 -0.201527 0.822945 1.134027 6 6 0 -0.570581 -0.375332 1.728932 7 1 0 3.093446 -1.458874 -1.199338 8 1 0 -0.518653 -2.538512 1.553240 9 1 0 0.880529 -2.451008 -0.537368 10 6 0 2.736585 -0.517254 -0.806672 11 6 0 1.674645 2.087650 0.168051 12 1 0 -0.617431 1.763470 1.500473 13 1 0 -1.304202 -0.387825 2.537665 14 1 0 2.593230 2.194864 -0.388371 15 16 0 -1.400749 0.372067 -0.788767 16 8 0 -2.759773 0.482864 -0.359578 17 8 0 -0.653296 -0.835658 -1.172242 18 1 0 3.427114 0.298385 -0.970519 19 1 0 1.313215 3.023238 0.566658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5605765 0.9415582 0.8580700 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7344501772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000906 -0.000057 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644419839631E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034559 -0.000041497 -0.000219412 2 6 0.000223225 -0.000065730 0.000298055 3 6 -0.000032231 -0.000011866 -0.000012398 4 6 -0.000235556 -0.000031413 -0.000094257 5 6 0.000002272 -0.000245315 0.000025342 6 6 0.000130298 0.000187497 0.000012635 7 1 -0.000000049 -0.000001189 0.000001234 8 1 -0.000006020 0.000005962 -0.000006376 9 1 0.000024019 -0.000009275 0.000028572 10 6 -0.000034238 0.000023427 -0.000047692 11 6 0.000050115 -0.000007625 0.000030075 12 1 -0.000000866 -0.000050772 -0.000088235 13 1 -0.000008571 -0.000005346 0.000000928 14 1 -0.000000512 -0.000004560 0.000009667 15 16 0.000158752 0.000101438 0.000069994 16 8 -0.000077529 0.000001864 -0.000082204 17 8 -0.000145820 0.000155583 0.000080840 18 1 -0.000006306 0.000000380 -0.000000240 19 1 -0.000006427 -0.000001561 -0.000006528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298055 RMS 0.000093546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343240 RMS 0.000088543 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05605 0.00140 0.00797 0.01066 0.01256 Eigenvalues --- 0.01693 0.01824 0.01929 0.01951 0.02085 Eigenvalues --- 0.02404 0.02837 0.04056 0.04414 0.04468 Eigenvalues --- 0.04752 0.06642 0.07694 0.08298 0.08531 Eigenvalues --- 0.08610 0.10166 0.10508 0.10703 0.10812 Eigenvalues --- 0.10959 0.13595 0.13937 0.14879 0.15488 Eigenvalues --- 0.17897 0.18339 0.25978 0.26025 0.26856 Eigenvalues --- 0.26912 0.27016 0.27527 0.27950 0.28010 Eigenvalues --- 0.28117 0.36950 0.37920 0.39064 0.45752 Eigenvalues --- 0.49779 0.57195 0.59056 0.71544 0.75524 Eigenvalues --- 0.77032 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 -0.77459 0.20223 -0.19944 0.19913 -0.17904 D30 R19 D37 D12 D4 1 0.17243 0.15990 -0.15654 -0.15188 0.14830 RFO step: Lambda0=1.551976628D-07 Lambda=-7.61559170D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753134 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62385 -0.00018 0.00000 0.00000 0.00000 2.62385 R2 2.66893 -0.00006 0.00000 -0.00038 -0.00038 2.66856 R3 2.05115 -0.00001 0.00000 0.00003 0.00003 2.05118 R4 2.81311 -0.00013 0.00000 -0.00018 -0.00018 2.81292 R5 2.06265 0.00000 0.00000 0.00005 0.00005 2.06270 R6 3.67235 0.00010 0.00000 0.00089 0.00089 3.67324 R7 2.81188 -0.00010 0.00000 0.00003 0.00003 2.81191 R8 2.53195 -0.00001 0.00000 0.00003 0.00003 2.53198 R9 2.79255 -0.00011 0.00000 0.00016 0.00016 2.79271 R10 2.53490 0.00000 0.00000 -0.00004 -0.00004 2.53486 R11 2.62256 -0.00023 0.00000 0.00032 0.00032 2.62288 R12 2.06305 -0.00008 0.00000 -0.00003 -0.00003 2.06302 R13 2.06353 0.00001 0.00000 -0.00002 -0.00002 2.06351 R14 2.04246 0.00000 0.00000 0.00001 0.00001 2.04248 R15 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R16 2.03959 -0.00001 0.00000 -0.00001 -0.00001 2.03958 R17 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.70133 0.00005 0.00000 0.00032 0.00032 2.70165 R19 2.78011 0.00004 0.00000 0.00041 0.00041 2.78051 A1 2.06048 -0.00004 0.00000 0.00009 0.00009 2.06057 A2 2.11462 0.00003 0.00000 -0.00011 -0.00011 2.11450 A3 2.09707 0.00000 0.00000 0.00008 0.00009 2.09715 A4 2.08618 0.00016 0.00000 0.00138 0.00137 2.08756 A5 2.11624 -0.00010 0.00000 -0.00064 -0.00064 2.11560 A6 1.70150 0.00005 0.00000 -0.00106 -0.00105 1.70044 A7 2.04600 -0.00003 0.00000 -0.00025 -0.00025 2.04576 A8 1.58974 -0.00034 0.00000 -0.00304 -0.00304 1.58670 A9 1.66455 0.00019 0.00000 0.00235 0.00235 1.66690 A10 2.01255 -0.00013 0.00000 -0.00015 -0.00016 2.01239 A11 2.10554 0.00008 0.00000 0.00024 0.00024 2.10578 A12 2.16490 0.00005 0.00000 -0.00004 -0.00003 2.16487 A13 2.01069 0.00001 0.00000 0.00008 0.00007 2.01076 A14 2.15250 -0.00003 0.00000 0.00000 0.00000 2.15251 A15 2.11998 0.00002 0.00000 -0.00008 -0.00008 2.11990 A16 2.09914 0.00010 0.00000 -0.00084 -0.00085 2.09829 A17 2.03345 -0.00007 0.00000 -0.00027 -0.00026 2.03318 A18 2.09285 -0.00002 0.00000 0.00002 0.00002 2.09288 A19 2.09151 -0.00007 0.00000 -0.00048 -0.00048 2.09103 A20 2.08246 0.00003 0.00000 0.00029 0.00029 2.08275 A21 2.10136 0.00003 0.00000 0.00010 0.00010 2.10145 A22 2.15456 0.00000 0.00000 -0.00003 -0.00003 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97284 0.00000 0.00000 0.00003 0.00003 1.97287 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15392 0.00000 0.00000 -0.00002 -0.00002 2.15391 A27 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A28 2.24582 -0.00004 0.00000 -0.00072 -0.00072 2.24510 A29 2.07962 0.00008 0.00000 0.00127 0.00127 2.08089 D1 0.51421 -0.00008 0.00000 -0.00192 -0.00192 0.51229 D2 -2.91534 0.00003 0.00000 0.00001 0.00001 -2.91533 D3 -1.15315 0.00026 0.00000 0.00198 0.00198 -1.15117 D4 -2.78617 -0.00010 0.00000 -0.00149 -0.00149 -2.78766 D5 0.06747 0.00001 0.00000 0.00044 0.00044 0.06791 D6 1.82965 0.00024 0.00000 0.00241 0.00241 1.83206 D7 -0.00508 0.00012 0.00000 0.00058 0.00058 -0.00450 D8 3.00268 0.00002 0.00000 -0.00023 -0.00023 3.00245 D9 -2.98954 0.00014 0.00000 0.00017 0.00017 -2.98937 D10 0.01822 0.00004 0.00000 -0.00064 -0.00064 0.01758 D11 -0.54142 0.00003 0.00000 0.00669 0.00669 -0.53473 D12 2.58003 0.00007 0.00000 0.00926 0.00926 2.58929 D13 2.87672 -0.00007 0.00000 0.00491 0.00491 2.88164 D14 -0.28502 -0.00002 0.00000 0.00749 0.00749 -0.27753 D15 1.19062 -0.00010 0.00000 0.00387 0.00387 1.19449 D16 -1.97112 -0.00005 0.00000 0.00644 0.00644 -1.96468 D17 0.89391 0.00012 0.00000 0.00484 0.00484 0.89875 D18 -1.20013 0.00001 0.00000 0.00404 0.00404 -1.19609 D19 3.03268 0.00007 0.00000 0.00448 0.00448 3.03717 D20 0.08223 0.00002 0.00000 -0.00937 -0.00937 0.07286 D21 -3.06251 0.00000 0.00000 -0.01163 -0.01163 -3.07414 D22 -3.03844 -0.00003 0.00000 -0.01205 -0.01205 -3.05049 D23 0.10000 -0.00005 0.00000 -0.01430 -0.01430 0.08570 D24 0.02960 -0.00003 0.00000 -0.00227 -0.00227 0.02733 D25 -3.10881 -0.00003 0.00000 -0.00235 -0.00235 -3.11117 D26 -3.13398 0.00002 0.00000 0.00053 0.00053 -3.13344 D27 0.01080 0.00002 0.00000 0.00045 0.00045 0.01125 D28 0.40478 -0.00001 0.00000 0.00818 0.00818 0.41296 D29 -3.09552 0.00003 0.00000 0.00494 0.00494 -3.09058 D30 -2.73373 0.00000 0.00000 0.01039 0.01039 -2.72334 D31 0.04916 0.00004 0.00000 0.00715 0.00715 0.05631 D32 -0.00081 0.00000 0.00000 0.00045 0.00045 -0.00036 D33 -3.12895 0.00000 0.00000 0.00029 0.00029 -3.12866 D34 3.13745 -0.00002 0.00000 -0.00195 -0.00195 3.13550 D35 0.00930 -0.00002 0.00000 -0.00210 -0.00210 0.00720 D36 -0.46555 -0.00005 0.00000 -0.00356 -0.00356 -0.46910 D37 2.81135 0.00005 0.00000 -0.00275 -0.00275 2.80860 D38 3.04693 -0.00008 0.00000 -0.00014 -0.00014 3.04679 D39 0.04064 0.00002 0.00000 0.00067 0.00067 0.04131 D40 -1.84802 -0.00022 0.00000 -0.00853 -0.00853 -1.85655 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.026982 0.001800 NO RMS Displacement 0.007534 0.001200 NO Predicted change in Energy=-3.730154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082631 -1.623641 1.163697 2 6 0 0.683309 -1.549522 0.007960 3 6 0 1.550463 -0.362245 -0.224747 4 6 0 1.052791 0.912907 0.358730 5 6 0 -0.179774 0.797045 1.165801 6 6 0 -0.522371 -0.415522 1.747835 7 1 0 3.051041 -1.409154 -1.325643 8 1 0 -0.460314 -2.574182 1.527024 9 1 0 0.874617 -2.434541 -0.601615 10 6 0 2.702153 -0.479209 -0.899408 11 6 0 1.666299 2.092773 0.183089 12 1 0 -0.591010 1.727059 1.563005 13 1 0 -1.231645 -0.449521 2.577389 14 1 0 2.569881 2.217411 -0.393879 15 16 0 -1.427574 0.384024 -0.728093 16 8 0 -2.775867 0.482668 -0.263031 17 8 0 -0.688791 -0.814290 -1.156132 18 1 0 3.379709 0.345573 -1.071415 19 1 0 1.312911 3.016491 0.615202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388483 0.000000 3 C 2.487146 1.488535 0.000000 4 C 2.893308 2.514580 1.487997 0.000000 5 C 2.422636 2.755337 2.504256 1.477837 0.000000 6 C 1.412141 2.401413 2.861915 2.485049 1.387968 7 H 4.007833 2.721095 2.135352 3.496010 4.638187 8 H 1.085439 2.159944 3.464765 3.976706 3.402111 9 H 2.165690 1.091532 2.212060 3.487036 3.831273 10 C 3.649815 2.458581 1.339865 2.498258 3.768211 11 C 4.222806 3.776672 2.491357 1.341390 2.460207 12 H 3.412490 3.844221 3.485277 2.194357 1.091701 13 H 2.167329 3.388069 3.949646 3.463712 2.157067 14 H 4.920930 4.232069 2.778928 2.137689 3.465637 15 S 3.068951 2.955706 3.111106 2.759187 2.305304 16 O 3.704809 4.021085 4.408228 3.902603 2.979949 17 O 2.530629 1.943794 2.466999 2.882902 2.871737 18 H 4.567420 3.467998 2.136350 2.789575 4.228342 19 H 4.876393 4.649044 3.489670 2.135066 2.730788 6 7 8 9 10 6 C 0.000000 7 H 4.816933 0.000000 8 H 2.170812 4.671682 0.000000 9 H 3.398225 2.512460 2.516475 0.000000 10 C 4.172470 1.080831 4.503075 2.692934 0.000000 11 C 3.678349 4.056757 5.301803 4.662521 2.976556 12 H 2.151633 5.607553 4.303377 4.914526 4.666478 13 H 1.091964 5.873326 2.492469 4.299153 5.250120 14 H 4.591437 3.775138 5.985927 4.955576 2.746783 15 S 2.754793 4.861126 3.843453 3.641482 4.222460 16 O 3.150963 6.217796 4.232070 4.685166 5.598115 17 O 2.935938 3.790639 3.216947 2.318825 3.417118 18 H 4.873773 1.803253 5.479291 3.771635 1.081173 19 H 4.053372 5.135592 5.935602 5.602365 4.055115 11 12 13 14 15 11 C 0.000000 12 H 2.670835 0.000000 13 H 4.538062 2.485335 0.000000 14 H 1.079300 3.749810 5.512945 0.000000 15 S 3.649950 2.784370 3.414585 4.410517 0.000000 16 O 4.745978 3.107494 3.364756 5.621697 1.429652 17 O 3.973787 3.723133 3.790372 4.515660 1.471385 18 H 2.749956 4.961378 5.933845 2.149104 4.819680 19 H 1.079286 2.487143 4.726328 1.799096 4.030457 16 17 18 19 16 O 0.000000 17 O 2.614500 0.000000 18 H 6.209943 4.231448 0.000000 19 H 4.889750 4.671115 3.774934 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120348 -1.599209 1.186082 2 6 0 0.680145 -1.554080 0.052477 3 6 0 1.559842 -0.376063 -0.180217 4 6 0 1.051396 0.913875 0.359854 5 6 0 -0.205300 0.821332 1.131963 6 6 0 -0.571246 -0.376525 1.730025 7 1 0 3.087343 -1.453680 -1.212305 8 1 0 -0.513506 -2.539800 1.558767 9 1 0 0.885115 -2.453222 -0.531451 10 6 0 2.730571 -0.512997 -0.817305 11 6 0 1.675821 2.086860 0.176745 12 1 0 -0.623525 1.761713 1.496081 13 1 0 -1.305151 -0.389022 2.538488 14 1 0 2.596855 2.194718 -0.375477 15 16 0 -1.398026 0.371908 -0.788936 16 8 0 -2.759097 0.486742 -0.366793 17 8 0 -0.652836 -0.838824 -1.168139 18 1 0 3.417114 0.304794 -0.987041 19 1 0 1.314343 3.021467 0.577621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584745 0.9422645 0.8590631 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7603630402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000287 0.000054 -0.000122 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644067858991E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041643 0.000009576 -0.000012628 2 6 0.000046501 0.000000943 0.000042820 3 6 -0.000005450 0.000008878 0.000014775 4 6 0.000017710 -0.000010249 0.000010956 5 6 0.000012292 0.000007346 -0.000028078 6 6 -0.000006028 -0.000009866 -0.000011307 7 1 0.000000495 -0.000000075 0.000000066 8 1 -0.000000351 -0.000001883 -0.000000298 9 1 -0.000001141 0.000003820 -0.000005050 10 6 -0.000001609 -0.000002381 -0.000009138 11 6 -0.000003266 0.000004943 -0.000005297 12 1 0.000012813 -0.000001029 0.000019335 13 1 0.000003278 -0.000000183 0.000002776 14 1 -0.000000576 0.000001458 -0.000001911 15 16 -0.000027478 0.000006749 0.000019590 16 8 -0.000007659 -0.000001497 -0.000001634 17 8 0.000001918 -0.000017525 -0.000033016 18 1 0.000000345 0.000000617 -0.000001655 19 1 -0.000000150 0.000000358 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046501 RMS 0.000014216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045517 RMS 0.000012901 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05803 0.00109 0.00701 0.01061 0.01173 Eigenvalues --- 0.01664 0.01790 0.01920 0.01945 0.02040 Eigenvalues --- 0.02348 0.02835 0.04035 0.04414 0.04475 Eigenvalues --- 0.04783 0.06565 0.07697 0.08316 0.08531 Eigenvalues --- 0.08611 0.10163 0.10505 0.10702 0.10812 Eigenvalues --- 0.10956 0.13660 0.13980 0.14880 0.15488 Eigenvalues --- 0.17899 0.18552 0.26002 0.26026 0.26856 Eigenvalues --- 0.26918 0.27036 0.27550 0.27950 0.28011 Eigenvalues --- 0.28119 0.36958 0.37926 0.39086 0.45798 Eigenvalues --- 0.49856 0.57324 0.59097 0.72059 0.75529 Eigenvalues --- 0.77060 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.78132 -0.19783 0.19526 0.18801 -0.17377 R19 D37 D30 D4 D12 1 0.16766 -0.16148 0.15958 0.14850 -0.14170 RFO step: Lambda0=1.373877428D-08 Lambda=-1.74758846D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088203 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62385 0.00000 0.00000 0.00008 0.00008 2.62394 R2 2.66856 -0.00001 0.00000 -0.00015 -0.00015 2.66841 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81292 0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.06270 0.00000 0.00000 0.00002 0.00002 2.06272 R6 3.67324 0.00003 0.00000 -0.00022 -0.00022 3.67302 R7 2.81191 -0.00002 0.00000 -0.00007 -0.00007 2.81183 R8 2.53198 0.00000 0.00000 0.00002 0.00002 2.53200 R9 2.79271 -0.00001 0.00000 0.00000 0.00000 2.79270 R10 2.53486 0.00001 0.00000 0.00000 0.00000 2.53486 R11 2.62288 0.00001 0.00000 0.00014 0.00014 2.62302 R12 2.06302 0.00000 0.00000 0.00003 0.00003 2.06304 R13 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70165 0.00001 0.00000 0.00009 0.00009 2.70174 R19 2.78051 0.00003 0.00000 0.00023 0.00023 2.78075 A1 2.06057 -0.00001 0.00000 -0.00007 -0.00007 2.06050 A2 2.11450 0.00000 0.00000 -0.00002 -0.00002 2.11449 A3 2.09715 0.00001 0.00000 0.00013 0.00013 2.09729 A4 2.08756 0.00001 0.00000 0.00023 0.00023 2.08778 A5 2.11560 0.00001 0.00000 -0.00006 -0.00006 2.11554 A6 1.70044 -0.00003 0.00000 -0.00019 -0.00019 1.70025 A7 2.04576 -0.00002 0.00000 -0.00010 -0.00010 2.04566 A8 1.58670 0.00005 0.00000 -0.00014 -0.00014 1.58656 A9 1.66690 -0.00002 0.00000 0.00010 0.00010 1.66700 A10 2.01239 0.00001 0.00000 -0.00001 -0.00001 2.01238 A11 2.10578 -0.00001 0.00000 -0.00003 -0.00003 2.10576 A12 2.16487 0.00000 0.00000 0.00005 0.00005 2.16492 A13 2.01076 -0.00001 0.00000 -0.00005 -0.00005 2.01071 A14 2.15251 0.00001 0.00000 0.00007 0.00007 2.15258 A15 2.11990 0.00000 0.00000 -0.00002 -0.00002 2.11989 A16 2.09829 0.00001 0.00000 -0.00003 -0.00003 2.09826 A17 2.03318 0.00000 0.00000 -0.00011 -0.00011 2.03307 A18 2.09288 -0.00001 0.00000 -0.00022 -0.00022 2.09266 A19 2.09103 0.00001 0.00000 -0.00005 -0.00005 2.09098 A20 2.08275 0.00000 0.00000 0.00009 0.00009 2.08284 A21 2.10145 0.00000 0.00000 -0.00003 -0.00003 2.10142 A22 2.15453 0.00000 0.00000 0.00001 0.00001 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.24510 -0.00001 0.00000 -0.00034 -0.00034 2.24476 A29 2.08089 0.00002 0.00000 -0.00015 -0.00015 2.08073 D1 0.51229 -0.00001 0.00000 -0.00042 -0.00042 0.51187 D2 -2.91533 -0.00001 0.00000 -0.00016 -0.00016 -2.91549 D3 -1.15117 -0.00004 0.00000 -0.00018 -0.00018 -1.15136 D4 -2.78766 0.00000 0.00000 -0.00004 -0.00004 -2.78770 D5 0.06791 0.00001 0.00000 0.00021 0.00021 0.06812 D6 1.83206 -0.00003 0.00000 0.00019 0.00019 1.83225 D7 -0.00450 -0.00001 0.00000 0.00040 0.00040 -0.00409 D8 3.00245 0.00001 0.00000 0.00049 0.00049 3.00294 D9 -2.98937 -0.00002 0.00000 0.00005 0.00005 -2.98932 D10 0.01758 0.00000 0.00000 0.00013 0.00013 0.01771 D11 -0.53473 0.00001 0.00000 0.00060 0.00060 -0.53412 D12 2.58929 0.00001 0.00000 0.00116 0.00116 2.59045 D13 2.88164 0.00000 0.00000 0.00035 0.00035 2.88199 D14 -0.27753 0.00000 0.00000 0.00091 0.00091 -0.27663 D15 1.19449 0.00000 0.00000 0.00032 0.00032 1.19481 D16 -1.96468 0.00000 0.00000 0.00087 0.00087 -1.96380 D17 0.89875 -0.00002 0.00000 -0.00121 -0.00121 0.89754 D18 -1.19609 -0.00003 0.00000 -0.00140 -0.00140 -1.19749 D19 3.03717 -0.00002 0.00000 -0.00129 -0.00129 3.03588 D20 0.07286 -0.00001 0.00000 -0.00076 -0.00076 0.07210 D21 -3.07414 0.00000 0.00000 -0.00068 -0.00068 -3.07482 D22 -3.05049 -0.00001 0.00000 -0.00133 -0.00133 -3.05182 D23 0.08570 0.00000 0.00000 -0.00125 -0.00125 0.08445 D24 0.02733 0.00000 0.00000 -0.00043 -0.00043 0.02690 D25 -3.11117 0.00000 0.00000 -0.00042 -0.00042 -3.11159 D26 -3.13344 0.00000 0.00000 0.00018 0.00018 -3.13327 D27 0.01125 0.00000 0.00000 0.00018 0.00018 0.01143 D28 0.41296 0.00000 0.00000 0.00074 0.00074 0.41370 D29 -3.09058 -0.00001 0.00000 -0.00037 -0.00037 -3.09095 D30 -2.72334 -0.00001 0.00000 0.00066 0.00066 -2.72267 D31 0.05631 -0.00002 0.00000 -0.00045 -0.00045 0.05585 D32 -0.00036 0.00000 0.00000 -0.00010 -0.00010 -0.00046 D33 -3.12866 0.00000 0.00000 -0.00014 -0.00014 -3.12880 D34 3.13550 0.00000 0.00000 -0.00001 -0.00001 3.13549 D35 0.00720 0.00000 0.00000 -0.00006 -0.00006 0.00714 D36 -0.46910 0.00001 0.00000 -0.00056 -0.00056 -0.46966 D37 2.80860 0.00000 0.00000 -0.00065 -0.00065 2.80794 D38 3.04679 0.00001 0.00000 0.00057 0.00057 3.04736 D39 0.04131 0.00000 0.00000 0.00047 0.00047 0.04178 D40 -1.85655 -0.00001 0.00000 0.00108 0.00108 -1.85547 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004907 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-8.050992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083100 -1.623300 1.163599 2 6 0 0.683438 -1.549339 0.008194 3 6 0 1.550648 -0.362139 -0.224642 4 6 0 1.053105 0.913032 0.358804 5 6 0 -0.179960 0.797359 1.165134 6 6 0 -0.522795 -0.415105 1.747422 7 1 0 3.050659 -1.409105 -1.326281 8 1 0 -0.460863 -2.573811 1.526918 9 1 0 0.874940 -2.434473 -0.601174 10 6 0 2.701970 -0.479131 -0.899945 11 6 0 1.667015 2.092777 0.183739 12 1 0 -0.590856 1.727437 1.562578 13 1 0 -1.232125 -0.448799 2.576944 14 1 0 2.570974 2.217295 -0.392666 15 16 0 -1.428116 0.383361 -0.727622 16 8 0 -2.776507 0.480071 -0.262296 17 8 0 -0.688209 -0.814185 -1.156291 18 1 0 3.379399 0.345662 -1.072416 19 1 0 1.313579 3.016515 0.615769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388528 0.000000 3 C 2.487342 1.488526 0.000000 4 C 2.893378 2.514529 1.487959 0.000000 5 C 2.422596 2.755169 2.504180 1.477835 0.000000 6 C 1.412061 2.401332 2.861994 2.485089 1.388043 7 H 4.008220 2.721071 2.135364 3.496006 4.638161 8 H 1.085439 2.159974 3.464915 3.976766 3.402143 9 H 2.165702 1.091542 2.211996 3.486989 3.831109 10 C 3.650199 2.458564 1.339875 2.498265 3.768223 11 C 4.222825 3.776672 2.491371 1.341392 2.460196 12 H 3.412395 3.844112 3.485186 2.194296 1.091716 13 H 2.167315 3.388074 3.949711 3.463669 2.157120 14 H 4.921000 4.232141 2.778989 2.137695 3.465632 15 S 3.067975 2.955574 3.111558 2.759951 2.304737 16 O 3.702943 4.020309 4.408515 3.903735 2.979980 17 O 2.530358 1.943680 2.466737 2.882874 2.871307 18 H 4.567874 3.467990 2.136360 2.789614 4.228440 19 H 4.876342 4.649005 3.489670 2.135069 2.730772 6 7 8 9 10 6 C 0.000000 7 H 4.817184 0.000000 8 H 2.170822 4.672052 0.000000 9 H 3.398148 2.512153 2.516458 0.000000 10 C 4.172740 1.080832 4.503428 2.692706 0.000000 11 C 3.678294 4.056823 5.301796 4.662560 2.976612 12 H 2.151578 5.607498 4.303360 4.914456 4.666441 13 H 1.091966 5.873635 2.492604 4.299193 5.250408 14 H 4.591396 3.775250 5.985946 4.955699 2.746854 15 S 2.753725 4.861148 3.842317 3.641462 4.222701 16 O 3.149528 6.217469 4.229620 4.684279 5.598248 17 O 2.935673 3.789718 3.216765 2.318819 3.416327 18 H 4.874154 1.803254 5.479733 3.771410 1.081175 19 H 4.053262 5.135671 5.935536 5.602377 4.055189 11 12 13 14 15 11 C 0.000000 12 H 2.670702 0.000000 13 H 4.537846 2.485189 0.000000 14 H 1.079301 3.749682 5.512731 0.000000 15 S 3.651372 2.784342 3.413365 4.412282 0.000000 16 O 4.748121 3.108562 3.362915 5.624100 1.429699 17 O 3.974064 3.723113 3.790302 4.516112 1.471508 18 H 2.750018 4.961393 5.934235 2.149098 4.820011 19 H 1.079286 2.486975 4.726015 1.799093 4.031760 16 17 18 19 16 O 0.000000 17 O 2.614443 0.000000 18 H 6.210438 4.230569 0.000000 19 H 4.892173 4.671361 3.775054 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122177 -1.597046 1.187879 2 6 0 0.679165 -1.554124 0.054734 3 6 0 1.559868 -0.377158 -0.179405 4 6 0 1.052430 0.913874 0.358894 5 6 0 -0.204969 0.823446 1.130105 6 6 0 -0.572195 -0.373259 1.729861 7 1 0 3.086210 -1.457325 -1.210570 8 1 0 -0.516210 -2.536831 1.561670 9 1 0 0.883753 -2.454276 -0.527792 10 6 0 2.730273 -0.515837 -0.816733 11 6 0 1.678172 2.086037 0.175010 12 1 0 -0.622215 1.764678 1.493191 13 1 0 -1.306326 -0.383861 2.538149 14 1 0 2.599760 2.192380 -0.376586 15 16 0 -1.398045 0.371544 -0.789314 16 8 0 -2.759230 0.486028 -0.367287 17 8 0 -0.652558 -0.839492 -1.167438 18 1 0 3.417363 0.301212 -0.987838 19 1 0 1.317283 3.021448 0.574539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590382 0.9421165 0.8589796 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7642373439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000660 0.000067 0.000288 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065188538E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004036 0.000009824 0.000025626 2 6 -0.000002102 0.000005475 -0.000033180 3 6 0.000000237 0.000000415 -0.000005687 4 6 0.000002506 -0.000001540 -0.000004048 5 6 -0.000009003 0.000018760 0.000003908 6 6 -0.000000353 -0.000038677 0.000015283 7 1 -0.000000282 0.000000184 -0.000000144 8 1 -0.000002594 0.000000448 -0.000000432 9 1 -0.000000608 -0.000000918 0.000000208 10 6 0.000001896 0.000000939 0.000004093 11 6 -0.000005997 0.000000181 -0.000006954 12 1 -0.000001715 0.000003227 -0.000000942 13 1 -0.000001658 -0.000001002 -0.000001140 14 1 0.000000053 -0.000000168 -0.000000361 15 16 0.000008452 0.000028602 -0.000014126 16 8 0.000000733 0.000002165 0.000006774 17 8 0.000014095 -0.000027693 0.000010265 18 1 -0.000000043 -0.000000320 0.000000197 19 1 0.000000420 0.000000099 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038677 RMS 0.000010667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034702 RMS 0.000010519 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06122 0.00054 0.00831 0.01003 0.01088 Eigenvalues --- 0.01644 0.01768 0.01916 0.01940 0.02019 Eigenvalues --- 0.02350 0.02839 0.04006 0.04413 0.04487 Eigenvalues --- 0.04795 0.06502 0.07701 0.08324 0.08531 Eigenvalues --- 0.08610 0.10161 0.10505 0.10702 0.10812 Eigenvalues --- 0.10955 0.13766 0.14105 0.14880 0.15502 Eigenvalues --- 0.17906 0.18991 0.26024 0.26059 0.26857 Eigenvalues --- 0.26924 0.27069 0.27611 0.27951 0.28029 Eigenvalues --- 0.28126 0.36965 0.37941 0.39107 0.45836 Eigenvalues --- 0.49959 0.57485 0.59181 0.72758 0.75538 Eigenvalues --- 0.77117 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D1 1 -0.78006 -0.20448 0.20418 0.17247 0.17072 D37 D30 D11 D4 R2 1 -0.16798 0.16238 -0.15400 0.13942 -0.13672 RFO step: Lambda0=9.121486219D-09 Lambda=-8.59168592D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141838 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00003 0.00000 0.00000 0.00000 2.62394 R2 2.66841 -0.00002 0.00000 0.00002 0.00002 2.66843 R3 2.05118 0.00000 0.00000 -0.00001 -0.00001 2.05118 R4 2.81291 0.00000 0.00000 0.00001 0.00001 2.81292 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67302 -0.00002 0.00000 -0.00022 -0.00022 3.67280 R7 2.81183 0.00001 0.00000 0.00001 0.00001 2.81184 R8 2.53200 0.00000 0.00000 -0.00002 -0.00002 2.53198 R9 2.79270 0.00002 0.00000 -0.00002 -0.00002 2.79268 R10 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R11 2.62302 0.00002 0.00000 -0.00004 -0.00004 2.62299 R12 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06303 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70174 0.00000 0.00000 -0.00003 -0.00003 2.70171 R19 2.78075 0.00002 0.00000 -0.00003 -0.00003 2.78072 A1 2.06050 0.00001 0.00000 -0.00003 -0.00003 2.06047 A2 2.11449 0.00000 0.00000 0.00002 0.00002 2.11451 A3 2.09729 -0.00001 0.00000 0.00000 0.00000 2.09728 A4 2.08778 0.00000 0.00000 -0.00019 -0.00019 2.08759 A5 2.11554 -0.00001 0.00000 0.00008 0.00008 2.11561 A6 1.70025 0.00003 0.00000 0.00001 0.00001 1.70026 A7 2.04566 0.00001 0.00000 0.00004 0.00004 2.04570 A8 1.58656 -0.00003 0.00000 0.00036 0.00036 1.58691 A9 1.66700 0.00000 0.00000 -0.00009 -0.00009 1.66690 A10 2.01238 -0.00001 0.00000 -0.00003 -0.00003 2.01235 A11 2.10576 0.00001 0.00000 0.00000 0.00000 2.10576 A12 2.16492 0.00000 0.00000 0.00002 0.00002 2.16493 A13 2.01071 0.00001 0.00000 -0.00002 -0.00002 2.01069 A14 2.15258 0.00000 0.00000 -0.00003 -0.00003 2.15254 A15 2.11989 0.00000 0.00000 0.00005 0.00005 2.11994 A16 2.09826 0.00000 0.00000 0.00017 0.00017 2.09843 A17 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 A18 2.09266 0.00000 0.00000 0.00001 0.00001 2.09266 A19 2.09098 -0.00001 0.00000 0.00004 0.00004 2.09102 A20 2.08284 0.00000 0.00000 -0.00003 -0.00003 2.08281 A21 2.10142 0.00000 0.00000 -0.00002 -0.00001 2.10141 A22 2.15453 0.00000 0.00000 0.00001 0.00001 2.15454 A23 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24476 0.00001 0.00000 0.00008 0.00008 2.24485 A29 2.08073 -0.00001 0.00000 0.00021 0.00021 2.08094 D1 0.51187 0.00000 0.00000 0.00028 0.00028 0.51215 D2 -2.91549 0.00000 0.00000 -0.00002 -0.00002 -2.91551 D3 -1.15136 0.00002 0.00000 -0.00011 -0.00011 -1.15146 D4 -2.78770 0.00000 0.00000 0.00024 0.00024 -2.78747 D5 0.06812 0.00000 0.00000 -0.00007 -0.00007 0.06806 D6 1.83225 0.00002 0.00000 -0.00015 -0.00015 1.83210 D7 -0.00409 0.00001 0.00000 0.00014 0.00014 -0.00395 D8 3.00294 0.00000 0.00000 0.00011 0.00011 3.00305 D9 -2.98932 0.00001 0.00000 0.00018 0.00018 -2.98914 D10 0.01771 0.00000 0.00000 0.00015 0.00015 0.01786 D11 -0.53412 0.00000 0.00000 -0.00133 -0.00133 -0.53545 D12 2.59045 0.00000 0.00000 -0.00184 -0.00184 2.58861 D13 2.88199 0.00000 0.00000 -0.00105 -0.00105 2.88094 D14 -0.27663 0.00000 0.00000 -0.00156 -0.00156 -0.27818 D15 1.19481 0.00001 0.00000 -0.00113 -0.00113 1.19368 D16 -1.96380 0.00001 0.00000 -0.00164 -0.00164 -1.96544 D17 0.89754 0.00003 0.00000 0.00023 0.00023 0.89777 D18 -1.19749 0.00003 0.00000 0.00037 0.00037 -1.19712 D19 3.03588 0.00002 0.00000 0.00029 0.00029 3.03617 D20 0.07210 0.00001 0.00000 0.00183 0.00183 0.07392 D21 -3.07482 0.00001 0.00000 0.00214 0.00214 -3.07268 D22 -3.05182 0.00001 0.00000 0.00236 0.00236 -3.04946 D23 0.08445 0.00001 0.00000 0.00267 0.00267 0.08712 D24 0.02690 0.00000 0.00000 0.00044 0.00044 0.02734 D25 -3.11159 0.00000 0.00000 0.00044 0.00044 -3.11115 D26 -3.13327 0.00000 0.00000 -0.00012 -0.00012 -3.13339 D27 0.01143 0.00000 0.00000 -0.00012 -0.00012 0.01131 D28 0.41370 0.00000 0.00000 -0.00146 -0.00146 0.41224 D29 -3.09095 0.00000 0.00000 -0.00092 -0.00092 -3.09188 D30 -2.72267 0.00000 0.00000 -0.00177 -0.00177 -2.72444 D31 0.05585 0.00000 0.00000 -0.00123 -0.00123 0.05462 D32 -0.00046 0.00000 0.00000 -0.00002 -0.00002 -0.00048 D33 -3.12880 0.00000 0.00000 0.00000 0.00000 -3.12880 D34 3.13549 0.00000 0.00000 0.00031 0.00031 3.13580 D35 0.00714 0.00000 0.00000 0.00034 0.00034 0.00748 D36 -0.46966 0.00000 0.00000 0.00043 0.00043 -0.46923 D37 2.80794 0.00001 0.00000 0.00046 0.00046 2.80840 D38 3.04736 -0.00001 0.00000 -0.00013 -0.00013 3.04723 D39 0.04178 0.00000 0.00000 -0.00010 -0.00010 0.04168 D40 -1.85547 0.00001 0.00000 -0.00031 -0.00031 -1.85578 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004801 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-3.839708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083146 -1.623668 1.163029 2 6 0 0.683061 -1.549273 0.007429 3 6 0 1.550730 -0.362239 -0.224579 4 6 0 1.052951 0.912969 0.358594 5 6 0 -0.179452 0.797034 1.165872 6 6 0 -0.522301 -0.415648 1.747651 7 1 0 3.051768 -1.409547 -1.324487 8 1 0 -0.461115 -2.574256 1.525922 9 1 0 0.874184 -2.434069 -0.602539 10 6 0 2.702863 -0.479526 -0.898432 11 6 0 1.665960 2.092986 0.182173 12 1 0 -0.590059 1.726981 1.563907 13 1 0 -1.231306 -0.449615 2.577440 14 1 0 2.569270 2.217691 -0.395207 15 16 0 -1.428192 0.384329 -0.727123 16 8 0 -2.776522 0.481441 -0.261755 17 8 0 -0.688694 -0.813301 -1.156214 18 1 0 3.380802 0.345059 -1.069894 19 1 0 1.312395 3.016776 0.613981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388530 0.000000 3 C 2.487209 1.488533 0.000000 4 C 2.893503 2.514513 1.487962 0.000000 5 C 2.422619 2.755191 2.504157 1.477822 0.000000 6 C 1.412073 2.401327 2.861817 2.485181 1.388024 7 H 4.007650 2.721084 2.135361 3.496013 4.638068 8 H 1.085435 2.159988 3.464794 3.976907 3.402142 9 H 2.165747 1.091537 2.212024 3.486890 3.831117 10 C 3.649729 2.458565 1.339867 2.498273 3.768116 11 C 4.223146 3.776596 2.491355 1.341396 2.460224 12 H 3.412406 3.844126 3.485183 2.194283 1.091710 13 H 2.167310 3.388067 3.949515 3.463776 2.157094 14 H 4.921326 4.232012 2.778952 2.137694 3.465647 15 S 3.068204 2.955634 3.111895 2.759405 2.305018 16 O 3.703481 4.020569 4.408888 3.903321 2.980351 17 O 2.530271 1.943562 2.467067 2.882357 2.871340 18 H 4.567358 3.467986 2.136350 2.789621 4.228279 19 H 4.876752 4.648954 3.489660 2.135073 2.730832 6 7 8 9 10 6 C 0.000000 7 H 4.816620 0.000000 8 H 2.170828 4.671373 0.000000 9 H 3.398174 2.512514 2.516550 0.000000 10 C 4.172231 1.080831 4.502904 2.692927 0.000000 11 C 3.678648 4.056873 5.302193 4.662286 2.976691 12 H 2.151561 5.607453 4.303337 4.914452 4.666382 13 H 1.091967 5.872923 2.492585 4.299234 5.249787 14 H 4.591745 3.775344 5.986379 4.955319 2.747010 15 S 2.754107 4.862600 3.842483 3.641405 4.223885 16 O 3.150238 6.218858 4.230152 4.684441 5.599328 17 O 2.935685 3.791422 3.216615 2.318628 3.417677 18 H 4.873545 1.803254 5.479141 3.771619 1.081176 19 H 4.053745 5.135699 5.936043 5.602112 4.055234 11 12 13 14 15 11 C 0.000000 12 H 2.670725 0.000000 13 H 4.538312 2.485160 0.000000 14 H 1.079299 3.749704 5.513214 0.000000 15 S 3.649672 2.784601 3.413848 4.410339 0.000000 16 O 4.746556 3.108864 3.363864 5.622265 1.429682 17 O 3.972679 3.723147 3.790365 4.514463 1.471494 18 H 2.750200 4.961285 5.933472 2.149544 4.821354 19 H 1.079284 2.487018 4.726675 1.799091 4.029784 16 17 18 19 16 O 0.000000 17 O 2.614468 0.000000 18 H 6.211628 4.232026 0.000000 19 H 4.890203 4.669843 3.775157 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121126 -1.599376 1.185053 2 6 0 0.679915 -1.553939 0.051790 3 6 0 1.560251 -0.376199 -0.179870 4 6 0 1.051672 0.913785 0.359870 5 6 0 -0.205069 0.821204 1.131873 6 6 0 -0.571497 -0.376794 1.729488 7 1 0 3.088354 -1.454227 -1.210657 8 1 0 -0.514722 -2.540023 1.557123 9 1 0 0.884790 -2.452833 -0.532563 10 6 0 2.731544 -0.513477 -0.815851 11 6 0 1.675756 2.086871 0.176214 12 1 0 -0.622709 1.761537 1.496815 13 1 0 -1.305343 -0.389265 2.538010 14 1 0 2.596676 2.194766 -0.376192 15 16 0 -1.398316 0.372367 -0.788495 16 8 0 -2.759537 0.485745 -0.366342 17 8 0 -0.652374 -0.837733 -1.168656 18 1 0 3.418557 0.304089 -0.984791 19 1 0 1.314082 3.021540 0.576765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591164 0.9421843 0.8588783 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7630213282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000744 -0.000018 -0.000273 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063414489E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009183 0.000009960 0.000017243 2 6 0.000000805 0.000002578 -0.000017681 3 6 0.000005937 -0.000000339 0.000003200 4 6 0.000004662 0.000001338 -0.000004564 5 6 -0.000016230 0.000019464 -0.000004904 6 6 -0.000002219 -0.000028711 0.000009815 7 1 0.000000046 0.000000007 0.000000438 8 1 -0.000002342 0.000000307 -0.000000796 9 1 -0.000000953 -0.000000972 0.000000547 10 6 -0.000004354 0.000003500 -0.000006045 11 6 -0.000000321 -0.000002073 0.000000720 12 1 0.000000288 0.000003198 0.000002105 13 1 0.000000521 -0.000000656 0.000000039 14 1 0.000000162 -0.000000223 0.000000007 15 16 0.000004513 0.000014227 -0.000003600 16 8 0.000006043 0.000001485 0.000009445 17 8 0.000013061 -0.000023125 -0.000005644 18 1 -0.000000422 -0.000000152 -0.000000332 19 1 -0.000000012 0.000000186 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028711 RMS 0.000008036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049729 RMS 0.000008916 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05855 0.00173 0.00707 0.00947 0.01079 Eigenvalues --- 0.01644 0.01774 0.01910 0.01940 0.02020 Eigenvalues --- 0.02379 0.02837 0.03989 0.04413 0.04480 Eigenvalues --- 0.04725 0.06454 0.07702 0.08325 0.08531 Eigenvalues --- 0.08610 0.10161 0.10505 0.10702 0.10812 Eigenvalues --- 0.10955 0.13786 0.14091 0.14881 0.15527 Eigenvalues --- 0.17924 0.18983 0.26024 0.26100 0.26857 Eigenvalues --- 0.26928 0.27098 0.27681 0.27951 0.28044 Eigenvalues --- 0.28137 0.36969 0.37950 0.39115 0.45856 Eigenvalues --- 0.50017 0.57583 0.59252 0.73215 0.75546 Eigenvalues --- 0.77167 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R19 1 -0.78943 -0.19512 0.18713 0.17381 0.16958 D11 D37 D30 D4 R2 1 -0.16562 -0.16319 0.14523 0.14397 -0.13307 RFO step: Lambda0=6.821260248D-09 Lambda=-5.11666185D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059858 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00002 0.00000 -0.00001 -0.00001 2.62393 R2 2.66843 -0.00001 0.00000 -0.00001 -0.00001 2.66842 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67280 -0.00002 0.00000 0.00024 0.00024 3.67304 R7 2.81184 0.00001 0.00000 0.00001 0.00001 2.81185 R8 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R9 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62299 0.00002 0.00000 0.00001 0.00001 2.62300 R12 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00001 0.00001 2.70171 R19 2.78072 0.00001 0.00000 0.00001 0.00001 2.78073 A1 2.06047 0.00001 0.00000 0.00005 0.00005 2.06052 A2 2.11451 0.00000 0.00000 -0.00003 -0.00003 2.11448 A3 2.09728 -0.00001 0.00000 -0.00003 -0.00003 2.09725 A4 2.08759 0.00000 0.00000 0.00011 0.00011 2.08770 A5 2.11561 -0.00001 0.00000 -0.00006 -0.00006 2.11555 A6 1.70026 0.00001 0.00000 0.00004 0.00004 1.70030 A7 2.04570 0.00001 0.00000 0.00001 0.00001 2.04571 A8 1.58691 -0.00002 0.00000 -0.00025 -0.00025 1.58666 A9 1.66690 0.00000 0.00000 0.00001 0.00001 1.66692 A10 2.01235 -0.00001 0.00000 0.00001 0.00001 2.01236 A11 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A12 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16492 A13 2.01069 0.00001 0.00000 0.00003 0.00003 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11994 0.00000 0.00000 -0.00003 -0.00003 2.11991 A16 2.09843 -0.00001 0.00000 -0.00005 -0.00005 2.09838 A17 2.03308 0.00000 0.00000 0.00001 0.00001 2.03309 A18 2.09266 0.00000 0.00000 0.00001 0.00001 2.09268 A19 2.09102 0.00000 0.00000 -0.00002 -0.00002 2.09100 A20 2.08281 0.00000 0.00000 0.00001 0.00001 2.08282 A21 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A22 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24485 0.00001 0.00000 0.00001 0.00001 2.24485 A29 2.08094 -0.00005 0.00000 -0.00019 -0.00019 2.08075 D1 0.51215 0.00000 0.00000 -0.00026 -0.00026 0.51189 D2 -2.91551 0.00000 0.00000 -0.00003 -0.00003 -2.91553 D3 -1.15146 0.00001 0.00000 0.00000 0.00000 -1.15147 D4 -2.78747 0.00000 0.00000 -0.00030 -0.00030 -2.78777 D5 0.06806 0.00000 0.00000 -0.00007 -0.00007 0.06799 D6 1.83210 0.00001 0.00000 -0.00004 -0.00004 1.83206 D7 -0.00395 0.00001 0.00000 -0.00002 -0.00002 -0.00398 D8 3.00305 0.00000 0.00000 -0.00004 -0.00004 3.00301 D9 -2.98914 0.00001 0.00000 0.00002 0.00002 -2.98912 D10 0.01786 0.00000 0.00000 0.00000 0.00000 0.01787 D11 -0.53545 0.00000 0.00000 0.00066 0.00066 -0.53479 D12 2.58861 0.00000 0.00000 0.00100 0.00100 2.58961 D13 2.88094 0.00000 0.00000 0.00045 0.00045 2.88139 D14 -0.27818 0.00000 0.00000 0.00079 0.00079 -0.27739 D15 1.19368 0.00000 0.00000 0.00056 0.00056 1.19425 D16 -1.96544 0.00001 0.00000 0.00091 0.00091 -1.96454 D17 0.89777 0.00002 0.00000 0.00021 0.00021 0.89798 D18 -1.19712 0.00002 0.00000 0.00014 0.00014 -1.19698 D19 3.03617 0.00001 0.00000 0.00016 0.00016 3.03632 D20 0.07392 0.00000 0.00000 -0.00072 -0.00072 0.07321 D21 -3.07268 0.00000 0.00000 -0.00074 -0.00074 -3.07342 D22 -3.04946 0.00000 0.00000 -0.00108 -0.00108 -3.05054 D23 0.08712 0.00000 0.00000 -0.00110 -0.00110 0.08602 D24 0.02734 0.00000 0.00000 -0.00027 -0.00027 0.02706 D25 -3.11115 0.00000 0.00000 -0.00025 -0.00025 -3.11140 D26 -3.13339 0.00000 0.00000 0.00010 0.00010 -3.13329 D27 0.01131 0.00000 0.00000 0.00012 0.00012 0.01143 D28 0.41224 0.00000 0.00000 0.00046 0.00046 0.41270 D29 -3.09188 0.00000 0.00000 0.00037 0.00037 -3.09150 D30 -2.72444 0.00000 0.00000 0.00048 0.00048 -2.72396 D31 0.05462 0.00000 0.00000 0.00040 0.00040 0.05502 D32 -0.00048 0.00000 0.00000 -0.00006 -0.00006 -0.00054 D33 -3.12880 0.00000 0.00000 -0.00004 -0.00004 -3.12884 D34 3.13580 0.00000 0.00000 -0.00008 -0.00008 3.13572 D35 0.00748 0.00000 0.00000 -0.00006 -0.00006 0.00742 D36 -0.46923 0.00000 0.00000 -0.00006 -0.00006 -0.46929 D37 2.80840 0.00000 0.00000 -0.00004 -0.00004 2.80836 D38 3.04723 0.00000 0.00000 0.00003 0.00003 3.04726 D39 0.04168 0.00000 0.00000 0.00005 0.00005 0.04173 D40 -1.85578 0.00002 0.00000 0.00026 0.00026 -1.85553 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002238 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-2.217265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083143 -1.623596 1.163341 2 6 0 0.683283 -1.549393 0.007880 3 6 0 1.550697 -0.362251 -0.224510 4 6 0 1.052960 0.912933 0.358766 5 6 0 -0.179673 0.797088 1.165730 6 6 0 -0.522543 -0.415524 1.747661 7 1 0 3.051254 -1.409304 -1.325315 8 1 0 -0.461130 -2.574149 1.526325 9 1 0 0.874582 -2.434349 -0.601802 10 6 0 2.702416 -0.479324 -0.899113 11 6 0 1.666207 2.092882 0.182727 12 1 0 -0.590420 1.727085 1.563513 13 1 0 -1.231735 -0.449411 2.577292 14 1 0 2.569723 2.217541 -0.394343 15 16 0 -1.427702 0.384100 -0.727561 16 8 0 -2.775948 0.481483 -0.261999 17 8 0 -0.688347 -0.813741 -1.156325 18 1 0 3.380059 0.345398 -1.071079 19 1 0 1.312656 3.016656 0.614581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388526 0.000000 3 C 2.487279 1.488528 0.000000 4 C 2.893450 2.514524 1.487968 0.000000 5 C 2.422609 2.755228 2.504200 1.477835 0.000000 6 C 1.412069 2.401356 2.861926 2.485164 1.388032 7 H 4.007963 2.721088 2.135359 3.496010 4.638142 8 H 1.085441 2.159972 3.464875 3.976858 3.402129 9 H 2.165707 1.091539 2.212029 3.486949 3.831164 10 C 3.649988 2.458573 1.339870 2.498268 3.768188 11 C 4.223037 3.776622 2.491357 1.341395 2.460214 12 H 3.412408 3.844166 3.485216 2.194301 1.091713 13 H 2.167310 3.388086 3.949636 3.463766 2.157105 14 H 4.921220 4.232047 2.778954 2.137695 3.465644 15 S 3.068255 2.955592 3.111424 2.759249 2.304926 16 O 3.703262 4.020394 4.408305 3.902824 2.979708 17 O 2.530412 1.943688 2.466868 2.882543 2.871491 18 H 4.567640 3.467994 2.136355 2.789613 4.228360 19 H 4.876611 4.648978 3.489664 2.135072 2.730804 6 7 8 9 10 6 C 0.000000 7 H 4.816928 0.000000 8 H 2.170811 4.671782 0.000000 9 H 3.398175 2.512387 2.516465 0.000000 10 C 4.172510 1.080832 4.503227 2.692860 0.000000 11 C 3.678552 4.056827 5.302074 4.662400 2.976634 12 H 2.151579 5.607498 4.303336 4.914504 4.666426 13 H 1.091966 5.873306 2.492563 4.299208 5.250127 14 H 4.591657 3.775259 5.986261 4.955464 2.746904 15 S 2.754167 4.861548 3.842590 3.641426 4.222890 16 O 3.149793 6.217877 4.230056 4.684434 5.598351 17 O 2.935848 3.790496 3.216718 2.318753 3.416908 18 H 4.873869 1.803254 5.479506 3.771555 1.081175 19 H 4.053601 5.135664 5.935881 5.602228 4.055192 11 12 13 14 15 11 C 0.000000 12 H 2.670720 0.000000 13 H 4.538201 2.485190 0.000000 14 H 1.079300 3.749699 5.513105 0.000000 15 S 3.649771 2.784541 3.413971 4.410435 0.000000 16 O 4.746276 3.108142 3.363440 5.622064 1.429685 17 O 3.973089 3.723292 3.790502 4.514898 1.471499 18 H 2.750094 4.961334 5.933884 2.149311 4.820173 19 H 1.079285 2.486998 4.726498 1.799092 4.030044 16 17 18 19 16 O 0.000000 17 O 2.614480 0.000000 18 H 6.210439 4.231169 0.000000 19 H 4.890008 4.670338 3.775080 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121508 -1.598912 1.185829 2 6 0 0.679783 -1.554063 0.052725 3 6 0 1.560038 -0.376401 -0.179610 4 6 0 1.051655 0.913768 0.359888 5 6 0 -0.205337 0.821638 1.131561 6 6 0 -0.571965 -0.376082 1.729626 7 1 0 3.087572 -1.454661 -1.210995 8 1 0 -0.515258 -2.539373 1.558223 9 1 0 0.884719 -2.453292 -0.531095 10 6 0 2.730939 -0.513800 -0.816292 11 6 0 1.676126 2.086664 0.176335 12 1 0 -0.622993 1.762165 1.495991 13 1 0 -1.306014 -0.388169 2.537967 14 1 0 2.597270 2.194252 -0.375759 15 16 0 -1.397876 0.372170 -0.788990 16 8 0 -2.759014 0.486113 -0.366710 17 8 0 -0.652240 -0.838331 -1.168491 18 1 0 3.417785 0.303758 -0.985941 19 1 0 1.314578 3.021470 0.576682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588632 0.9422969 0.8590496 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7668416104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000152 0.000053 0.000062 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061826819E-02 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004396 0.000003783 0.000007354 2 6 -0.000001379 0.000002584 -0.000010019 3 6 -0.000000459 0.000001474 -0.000000596 4 6 0.000006285 0.000001416 0.000001104 5 6 0.000006176 0.000009389 -0.000005041 6 6 -0.000001619 -0.000013905 0.000001519 7 1 -0.000000040 -0.000000015 -0.000000106 8 1 0.000000323 -0.000000122 0.000000676 9 1 0.000001349 0.000000643 -0.000001000 10 6 0.000000544 0.000000001 0.000001424 11 6 0.000000630 -0.000000936 0.000000927 12 1 -0.000000420 0.000001212 0.000001210 13 1 -0.000000141 0.000000034 0.000000044 14 1 -0.000000160 0.000000087 -0.000000328 15 16 -0.000003243 0.000008059 0.000005154 16 8 -0.000008826 0.000000072 -0.000004326 17 8 0.000005274 -0.000013828 0.000001862 18 1 0.000000018 0.000000044 -0.000000047 19 1 0.000000082 0.000000007 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013905 RMS 0.000004240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027384 RMS 0.000005019 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06085 -0.00112 0.00705 0.01067 0.01149 Eigenvalues --- 0.01648 0.01766 0.01907 0.01939 0.02016 Eigenvalues --- 0.02402 0.02840 0.03949 0.04413 0.04512 Eigenvalues --- 0.04798 0.06539 0.07700 0.08348 0.08531 Eigenvalues --- 0.08613 0.10163 0.10505 0.10702 0.10812 Eigenvalues --- 0.10956 0.13812 0.14175 0.14881 0.15558 Eigenvalues --- 0.17947 0.19180 0.26024 0.26137 0.26857 Eigenvalues --- 0.26930 0.27115 0.27734 0.27951 0.28068 Eigenvalues --- 0.28160 0.36976 0.37968 0.39118 0.45865 Eigenvalues --- 0.50025 0.57583 0.59296 0.73420 0.75551 Eigenvalues --- 0.77191 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D37 1 -0.78799 -0.19884 0.18490 0.17381 -0.16434 D1 D11 D30 R2 D4 1 0.16386 -0.16137 0.13665 -0.13634 0.13583 RFO step: Lambda0=2.686683549D-10 Lambda=-1.12392079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15530960 RMS(Int)= 0.01196510 Iteration 2 RMS(Cart)= 0.02016087 RMS(Int)= 0.00096626 Iteration 3 RMS(Cart)= 0.00023095 RMS(Int)= 0.00095631 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00001 0.00000 0.00285 0.00308 2.62701 R2 2.66842 0.00000 0.00000 -0.00156 -0.00070 2.66772 R3 2.05119 0.00000 0.00000 0.00069 0.00069 2.05188 R4 2.81291 0.00000 0.00000 0.00102 0.00040 2.81331 R5 2.06271 0.00000 0.00000 0.00106 0.00106 2.06377 R6 3.67304 0.00000 0.00000 -0.03774 -0.03774 3.63529 R7 2.81185 0.00000 0.00000 -0.00120 -0.00206 2.80979 R8 2.53199 0.00000 0.00000 0.00212 0.00212 2.53411 R9 2.79270 0.00000 0.00000 0.00020 0.00008 2.79279 R10 2.53487 0.00000 0.00000 -0.00023 -0.00023 2.53464 R11 2.62300 0.00001 0.00000 -0.00043 0.00019 2.62319 R12 2.06304 0.00000 0.00000 0.00069 0.00069 2.06372 R13 2.06352 0.00000 0.00000 -0.00069 -0.00069 2.06282 R14 2.04248 0.00000 0.00000 0.00011 0.00011 2.04259 R15 2.04312 0.00000 0.00000 -0.00011 -0.00011 2.04301 R16 2.03958 0.00000 0.00000 0.00021 0.00021 2.03979 R17 2.03955 0.00000 0.00000 0.00030 0.00030 2.03986 R18 2.70171 0.00001 0.00000 -0.00170 -0.00170 2.70001 R19 2.78073 0.00001 0.00000 0.00071 0.00071 2.78144 A1 2.06052 0.00000 0.00000 0.00644 0.00505 2.06557 A2 2.11448 0.00000 0.00000 -0.00604 -0.00549 2.10899 A3 2.09725 0.00000 0.00000 -0.00376 -0.00314 2.09412 A4 2.08770 0.00000 0.00000 0.01897 0.01667 2.10437 A5 2.11555 0.00000 0.00000 -0.01022 -0.00912 2.10643 A6 1.70030 0.00000 0.00000 -0.01567 -0.01540 1.68489 A7 2.04571 0.00000 0.00000 -0.00933 -0.00812 2.03759 A8 1.58666 0.00001 0.00000 -0.01145 -0.01133 1.57533 A9 1.66692 -0.00001 0.00000 0.02963 0.02951 1.69643 A10 2.01236 0.00001 0.00000 0.00851 0.00308 2.01544 A11 2.10577 0.00000 0.00000 -0.00223 -0.00095 2.10482 A12 2.16492 0.00000 0.00000 -0.00502 -0.00374 2.16117 A13 2.01072 0.00000 0.00000 0.00423 0.00027 2.01100 A14 2.15254 0.00000 0.00000 0.00202 0.00398 2.15652 A15 2.11991 0.00000 0.00000 -0.00621 -0.00425 2.11566 A16 2.09838 0.00000 0.00000 -0.00730 -0.00926 2.08911 A17 2.03309 0.00000 0.00000 0.00404 0.00508 2.03816 A18 2.09268 0.00000 0.00000 0.00555 0.00649 2.09917 A19 2.09100 0.00000 0.00000 -0.00003 -0.00104 2.08997 A20 2.08282 0.00000 0.00000 -0.00045 0.00007 2.08289 A21 2.10142 0.00000 0.00000 0.00160 0.00207 2.10349 A22 2.15453 0.00000 0.00000 -0.00067 -0.00068 2.15386 A23 2.15578 0.00000 0.00000 0.00097 0.00096 2.15674 A24 1.97287 0.00000 0.00000 -0.00031 -0.00032 1.97255 A25 2.15853 0.00000 0.00000 0.00107 0.00106 2.15959 A26 2.15391 0.00000 0.00000 -0.00080 -0.00081 2.15310 A27 1.97068 0.00000 0.00000 -0.00037 -0.00039 1.97029 A28 2.24485 0.00000 0.00000 0.00696 0.00696 2.25182 A29 2.08075 0.00003 0.00000 0.02442 0.02442 2.10518 D1 0.51189 0.00000 0.00000 -0.03352 -0.03424 0.47765 D2 -2.91553 0.00000 0.00000 -0.03732 -0.03783 -2.95336 D3 -1.15147 -0.00001 0.00000 -0.01453 -0.01474 -1.16620 D4 -2.78777 0.00000 0.00000 -0.05802 -0.05838 -2.84615 D5 0.06799 0.00000 0.00000 -0.06182 -0.06197 0.00602 D6 1.83206 -0.00001 0.00000 -0.03902 -0.03888 1.79318 D7 -0.00398 0.00000 0.00000 -0.04942 -0.04939 -0.05337 D8 3.00301 0.00000 0.00000 -0.03989 -0.03958 2.96343 D9 -2.98912 -0.00001 0.00000 -0.02495 -0.02523 -3.01436 D10 0.01787 0.00000 0.00000 -0.01542 -0.01542 0.00244 D11 -0.53479 0.00000 0.00000 0.15857 0.15854 -0.37625 D12 2.58961 0.00000 0.00000 0.23670 0.23687 2.82648 D13 2.88139 0.00000 0.00000 0.16261 0.16236 3.04375 D14 -0.27739 0.00000 0.00000 0.24073 0.24069 -0.03670 D15 1.19425 0.00000 0.00000 0.13587 0.13562 1.32987 D16 -1.96454 0.00000 0.00000 0.21400 0.21395 -1.75059 D17 0.89798 -0.00001 0.00000 0.06845 0.06746 0.96544 D18 -1.19698 -0.00001 0.00000 0.05253 0.05357 -1.14341 D19 3.03632 0.00000 0.00000 0.06125 0.06120 3.09753 D20 0.07321 0.00000 0.00000 -0.18873 -0.18875 -0.11555 D21 -3.07342 0.00000 0.00000 -0.17771 -0.17773 3.03203 D22 -3.05054 0.00000 0.00000 -0.26987 -0.26996 2.96269 D23 0.08602 0.00000 0.00000 -0.25885 -0.25893 -0.17291 D24 0.02706 0.00000 0.00000 -0.06134 -0.06125 -0.03419 D25 -3.11140 0.00000 0.00000 -0.05470 -0.05461 3.11717 D26 -3.13329 0.00000 0.00000 0.02404 0.02395 -3.10934 D27 0.01143 0.00000 0.00000 0.03068 0.03060 0.04203 D28 0.41270 0.00000 0.00000 0.11602 0.11575 0.52845 D29 -3.09150 0.00000 0.00000 0.12407 0.12407 -2.96743 D30 -2.72396 0.00000 0.00000 0.10520 0.10498 -2.61898 D31 0.05502 0.00000 0.00000 0.11325 0.11330 0.16832 D32 -0.00054 0.00000 0.00000 -0.02282 -0.02280 -0.02333 D33 -3.12884 0.00000 0.00000 -0.01295 -0.01292 3.14142 D34 3.13572 0.00000 0.00000 -0.01110 -0.01112 3.12460 D35 0.00742 0.00000 0.00000 -0.00123 -0.00125 0.00617 D36 -0.46929 0.00000 0.00000 0.01002 0.01063 -0.45866 D37 2.80836 0.00000 0.00000 0.00054 0.00086 2.80922 D38 3.04726 0.00000 0.00000 0.00213 0.00246 3.04973 D39 0.04173 0.00000 0.00000 -0.00734 -0.00730 0.03443 D40 -1.85553 -0.00001 0.00000 -0.17851 -0.17851 -2.03404 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.573078 0.001800 NO RMS Displacement 0.168803 0.001200 NO Predicted change in Energy=-3.203742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061756 -1.591653 1.246070 2 6 0 0.733278 -1.555699 0.106264 3 6 0 1.546412 -0.349940 -0.212030 4 6 0 1.092059 0.914326 0.425152 5 6 0 -0.187550 0.825162 1.159168 6 6 0 -0.554766 -0.372005 1.758213 7 1 0 2.874037 -1.342502 -1.559220 8 1 0 -0.436919 -2.534066 1.633479 9 1 0 0.990153 -2.475565 -0.423395 10 6 0 2.567712 -0.424472 -1.077854 11 6 0 1.771015 2.068570 0.349299 12 1 0 -0.629984 1.766201 1.492826 13 1 0 -1.311216 -0.389062 2.545029 14 1 0 2.715368 2.176050 -0.162338 15 16 0 -1.400192 0.271275 -0.822035 16 8 0 -2.797044 0.427146 -0.565259 17 8 0 -0.640724 -0.958411 -1.100403 18 1 0 3.175211 0.424061 -1.360249 19 1 0 1.438102 2.984707 0.813052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390154 0.000000 3 C 2.500822 1.488741 0.000000 4 C 2.878389 2.516234 1.486878 0.000000 5 C 2.421646 2.761345 2.503532 1.477880 0.000000 6 C 1.411698 2.406059 2.880502 2.478655 1.388132 7 H 4.068244 2.720688 2.136045 3.493774 4.632680 8 H 1.085806 2.158459 3.479929 3.960964 3.401701 9 H 2.162157 1.092098 2.207347 3.495966 3.845294 10 C 3.698247 2.459056 1.340992 2.495789 3.762622 11 C 4.190522 3.777735 2.492935 1.341273 2.457219 12 H 3.414521 3.849162 3.481563 2.197965 1.092075 13 H 2.166719 3.389480 3.971013 3.459542 2.158143 14 H 4.887905 4.234003 2.783803 2.138276 3.463844 15 S 3.088522 2.958254 3.072537 2.860123 2.387982 16 O 3.852046 4.104362 4.426538 4.042695 3.153018 17 O 2.498426 1.923715 2.437828 2.972709 2.914131 18 H 4.618869 3.468882 2.137866 2.787031 4.220960 19 H 4.835302 4.648828 3.490328 2.134640 2.725100 6 7 8 9 10 6 C 0.000000 7 H 4.868667 0.000000 8 H 2.168860 4.751377 0.000000 9 H 3.401639 2.474460 2.504133 0.000000 10 C 4.218518 1.080892 4.563936 2.669081 0.000000 11 C 3.653860 4.061344 5.263871 4.675036 2.981066 12 H 2.155924 5.590812 4.306895 4.928419 4.651097 13 H 1.091599 5.938877 2.489249 4.296665 5.307789 14 H 4.568903 3.789019 5.945340 4.968103 2.760922 15 S 2.790382 4.627824 3.850633 3.663030 4.036554 16 O 3.326405 6.023352 4.378745 4.773752 5.456062 17 O 2.919408 3.565331 3.162013 2.328058 3.252639 18 H 4.926586 1.803064 5.546206 3.749668 1.081116 19 H 4.016511 5.139486 5.886055 5.616407 4.058823 11 12 13 14 15 11 C 0.000000 12 H 2.676541 0.000000 13 H 4.512353 2.493265 0.000000 14 H 1.079411 3.754854 5.488445 0.000000 15 S 3.828687 2.861224 3.432358 4.582707 0.000000 16 O 4.939418 3.274894 3.542283 5.797215 1.428785 17 O 4.132885 3.761444 3.750052 4.687022 1.471872 18 H 2.756580 4.941749 6.003366 2.171615 4.609482 19 H 1.079446 2.494760 4.684102 1.799089 4.253484 16 17 18 19 16 O 0.000000 17 O 2.618370 0.000000 18 H 6.024935 4.066953 0.000000 19 H 5.135885 4.850876 3.781228 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133563 -1.357063 1.476185 2 6 0 0.624157 -1.546685 0.326215 3 6 0 1.508582 -0.463701 -0.184950 4 6 0 1.164781 0.910099 0.268127 5 6 0 -0.093119 1.023808 1.035516 6 6 0 -0.523131 -0.042672 1.813090 7 1 0 2.718692 -1.737603 -1.399652 8 1 0 -0.560668 -2.202521 2.006993 9 1 0 0.798646 -2.550441 -0.067109 10 6 0 2.493185 -0.739053 -1.052706 11 6 0 1.919798 1.987559 0.007278 12 1 0 -0.457576 2.033556 1.236038 13 1 0 -1.252663 0.111224 2.610390 14 1 0 2.852028 1.949146 -0.535493 15 16 0 -1.405914 0.277830 -0.814495 16 8 0 -2.779283 0.572285 -0.552619 17 8 0 -0.743702 -1.032032 -0.924693 18 1 0 3.148830 0.011950 -1.470957 19 1 0 1.667072 2.983635 0.337679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5028379 0.9219749 0.8654802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6214281646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996787 0.073072 -0.016856 0.028150 Ang= 9.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.811310976724E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001755674 -0.002900239 -0.003911617 2 6 0.002203064 -0.001429238 0.007338991 3 6 -0.001211870 0.000112610 -0.002430664 4 6 -0.003891123 0.000523353 -0.002189711 5 6 -0.001900259 -0.004510516 0.003608506 6 6 0.000112560 0.007604040 -0.002225067 7 1 -0.000122482 0.000010483 -0.000054844 8 1 0.000746702 0.000054537 0.000465233 9 1 -0.001096185 0.000239898 -0.000723500 10 6 0.001327821 -0.000018282 0.001973790 11 6 0.000588272 -0.000195106 0.000311034 12 1 0.000362559 -0.001108118 -0.000883167 13 1 0.000155382 0.000042023 -0.000068447 14 1 -0.000064477 -0.000118087 0.000127293 15 16 0.001862033 -0.003135531 -0.000561754 16 8 0.004000655 0.000036462 0.002360888 17 8 -0.004712029 0.004879842 -0.003140764 18 1 -0.000040880 -0.000064390 0.000137159 19 1 -0.000075420 -0.000023738 -0.000133358 ------------------------------------------------------------------- Cartesian Forces: Max 0.007604040 RMS 0.002358109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017071920 RMS 0.002520887 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05914 0.00233 0.00747 0.01079 0.01146 Eigenvalues --- 0.01665 0.01762 0.01913 0.01942 0.02004 Eigenvalues --- 0.02351 0.02824 0.04137 0.04412 0.04560 Eigenvalues --- 0.04782 0.06623 0.07699 0.08358 0.08530 Eigenvalues --- 0.08614 0.10170 0.10500 0.10701 0.10812 Eigenvalues --- 0.10957 0.13834 0.14169 0.14784 0.15489 Eigenvalues --- 0.17921 0.19141 0.26007 0.26210 0.26857 Eigenvalues --- 0.26934 0.27159 0.27832 0.27951 0.28091 Eigenvalues --- 0.28372 0.36944 0.37973 0.39035 0.45837 Eigenvalues --- 0.50042 0.57643 0.59522 0.73943 0.75553 Eigenvalues --- 0.77274 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D1 1 0.77031 0.20774 -0.19372 -0.17347 -0.17018 D37 D11 D30 D4 R2 1 0.17009 0.16927 -0.15539 -0.14769 0.13535 RFO step: Lambda0=7.374718021D-05 Lambda=-2.53456489D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09482003 RMS(Int)= 0.00295096 Iteration 2 RMS(Cart)= 0.00445165 RMS(Int)= 0.00023016 Iteration 3 RMS(Cart)= 0.00001094 RMS(Int)= 0.00023010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62701 -0.00307 0.00000 -0.00189 -0.00190 2.62511 R2 2.66772 0.00256 0.00000 -0.00047 -0.00031 2.66742 R3 2.05188 -0.00014 0.00000 -0.00060 -0.00060 2.05127 R4 2.81331 -0.00083 0.00000 0.00038 0.00019 2.81350 R5 2.06377 -0.00011 0.00000 -0.00047 -0.00047 2.06329 R6 3.63529 0.00057 0.00000 0.02944 0.02944 3.66473 R7 2.80979 0.00029 0.00000 0.00185 0.00169 2.81148 R8 2.53411 -0.00044 0.00000 -0.00163 -0.00163 2.53248 R9 2.79279 -0.00063 0.00000 0.00072 0.00078 2.79356 R10 2.53464 -0.00008 0.00000 -0.00032 -0.00032 2.53432 R11 2.62319 -0.00637 0.00000 0.00022 0.00038 2.62357 R12 2.06372 -0.00137 0.00000 -0.00098 -0.00098 2.06274 R13 2.06282 -0.00016 0.00000 0.00049 0.00049 2.06332 R14 2.04259 -0.00002 0.00000 0.00003 0.00003 2.04262 R15 2.04301 -0.00011 0.00000 -0.00001 -0.00001 2.04301 R16 2.03979 -0.00013 0.00000 -0.00020 -0.00020 2.03959 R17 2.03986 -0.00005 0.00000 -0.00013 -0.00013 2.03972 R18 2.70001 -0.00348 0.00000 0.00181 0.00181 2.70183 R19 2.78144 -0.00527 0.00000 0.00118 0.00118 2.78262 A1 2.06557 -0.00018 0.00000 -0.00370 -0.00417 2.06140 A2 2.10899 0.00031 0.00000 0.00388 0.00404 2.11303 A3 2.09412 -0.00022 0.00000 0.00269 0.00287 2.09699 A4 2.10437 0.00076 0.00000 -0.00747 -0.00809 2.09628 A5 2.10643 -0.00109 0.00000 0.00383 0.00413 2.11056 A6 1.68489 -0.00102 0.00000 0.01301 0.01307 1.69796 A7 2.03759 0.00082 0.00000 0.00400 0.00432 2.04191 A8 1.57533 -0.00404 0.00000 0.00050 0.00053 1.57586 A9 1.69643 0.00336 0.00000 -0.01557 -0.01560 1.68083 A10 2.01544 -0.00150 0.00000 -0.00067 -0.00206 2.01338 A11 2.10482 0.00128 0.00000 0.00199 0.00218 2.10701 A12 2.16117 0.00022 0.00000 0.00135 0.00153 2.16271 A13 2.01100 0.00079 0.00000 0.00007 -0.00080 2.01020 A14 2.15652 -0.00083 0.00000 -0.00304 -0.00270 2.15382 A15 2.11566 0.00005 0.00000 0.00308 0.00342 2.11907 A16 2.08911 0.00034 0.00000 0.00211 0.00167 2.09079 A17 2.03816 -0.00025 0.00000 -0.00446 -0.00435 2.03382 A18 2.09917 0.00003 0.00000 -0.00473 -0.00461 2.09456 A19 2.08997 0.00013 0.00000 -0.00022 -0.00049 2.08947 A20 2.08289 -0.00001 0.00000 0.00078 0.00091 2.08380 A21 2.10349 -0.00020 0.00000 -0.00144 -0.00131 2.10217 A22 2.15386 -0.00003 0.00000 0.00022 0.00021 2.15407 A23 2.15674 -0.00005 0.00000 -0.00069 -0.00070 2.15604 A24 1.97255 0.00008 0.00000 0.00051 0.00051 1.97306 A25 2.15959 -0.00010 0.00000 -0.00086 -0.00087 2.15872 A26 2.15310 0.00002 0.00000 0.00044 0.00043 2.15353 A27 1.97029 0.00007 0.00000 0.00057 0.00056 1.97085 A28 2.25182 0.00210 0.00000 -0.00663 -0.00663 2.24518 A29 2.10518 -0.01707 0.00000 -0.03139 -0.03139 2.07379 D1 0.47765 -0.00065 0.00000 0.02462 0.02441 0.50206 D2 -2.95336 0.00150 0.00000 0.02673 0.02657 -2.92679 D3 -1.16620 0.00457 0.00000 0.01739 0.01734 -1.14886 D4 -2.84615 -0.00123 0.00000 0.04270 0.04258 -2.80357 D5 0.00602 0.00092 0.00000 0.04481 0.04474 0.05076 D6 1.79318 0.00400 0.00000 0.03547 0.03551 1.82869 D7 -0.05337 0.00096 0.00000 0.03076 0.03075 -0.02262 D8 2.96343 0.00020 0.00000 0.02275 0.02279 2.98622 D9 -3.01436 0.00147 0.00000 0.01271 0.01261 -3.00174 D10 0.00244 0.00071 0.00000 0.00469 0.00466 0.00710 D11 -0.37625 0.00018 0.00000 -0.08665 -0.08665 -0.46290 D12 2.82648 0.00023 0.00000 -0.13340 -0.13341 2.69307 D13 3.04375 -0.00158 0.00000 -0.08875 -0.08880 2.95495 D14 -0.03670 -0.00153 0.00000 -0.13550 -0.13556 -0.17226 D15 1.32987 -0.00335 0.00000 -0.07183 -0.07186 1.25800 D16 -1.75059 -0.00331 0.00000 -0.11859 -0.11863 -1.86921 D17 0.96544 0.00233 0.00000 -0.03791 -0.03817 0.92726 D18 -1.14341 0.00218 0.00000 -0.03140 -0.03109 -1.17450 D19 3.09753 0.00170 0.00000 -0.03443 -0.03449 3.06304 D20 -0.11555 0.00045 0.00000 0.08988 0.08980 -0.02575 D21 3.03203 0.00001 0.00000 0.06894 0.06890 3.10094 D22 2.96269 0.00044 0.00000 0.13835 0.13825 3.10095 D23 -0.17291 0.00000 0.00000 0.11741 0.11736 -0.05555 D24 -0.03419 0.00005 0.00000 0.03566 0.03568 0.00149 D25 3.11717 0.00002 0.00000 0.03081 0.03083 -3.13518 D26 -3.10934 0.00016 0.00000 -0.01509 -0.01511 -3.12444 D27 0.04203 0.00013 0.00000 -0.01994 -0.01996 0.02207 D28 0.52845 -0.00025 0.00000 -0.04092 -0.04103 0.48742 D29 -2.96743 0.00010 0.00000 -0.06319 -0.06321 -3.03065 D30 -2.61898 0.00017 0.00000 -0.02054 -0.02062 -2.63960 D31 0.16832 0.00052 0.00000 -0.04280 -0.04280 0.12552 D32 -0.02333 0.00014 0.00000 0.01938 0.01938 -0.00396 D33 3.14142 0.00011 0.00000 0.01112 0.01112 -3.13064 D34 3.12460 -0.00032 0.00000 -0.00276 -0.00276 3.12183 D35 0.00617 -0.00035 0.00000 -0.01102 -0.01102 -0.00485 D36 -0.45866 -0.00022 0.00000 -0.02365 -0.02352 -0.48219 D37 2.80922 0.00054 0.00000 -0.01570 -0.01565 2.79358 D38 3.04973 -0.00053 0.00000 -0.00073 -0.00069 3.04904 D39 0.03443 0.00023 0.00000 0.00722 0.00719 0.04162 D40 -2.03404 0.00624 0.00000 0.14400 0.14400 -1.89004 Item Value Threshold Converged? Maximum Force 0.017072 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.436597 0.001800 NO RMS Displacement 0.094454 0.001200 NO Predicted change in Energy=-1.436640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074061 -1.608055 1.201252 2 6 0 0.704506 -1.554714 0.052026 3 6 0 1.544338 -0.357250 -0.226201 4 6 0 1.061098 0.914021 0.376965 5 6 0 -0.202414 0.809022 1.137133 6 6 0 -0.545717 -0.392520 1.742037 7 1 0 2.979046 -1.378904 -1.433572 8 1 0 -0.440305 -2.554563 1.586313 9 1 0 0.927128 -2.459308 -0.517430 10 6 0 2.643635 -0.453666 -0.986592 11 6 0 1.716221 2.079087 0.267457 12 1 0 -0.633469 1.744673 1.498021 13 1 0 -1.275577 -0.414585 2.553811 14 1 0 2.649189 2.193687 -0.262950 15 16 0 -1.402667 0.335601 -0.765734 16 8 0 -2.759934 0.461275 -0.334222 17 8 0 -0.666930 -0.882787 -1.143186 18 1 0 3.288697 0.383915 -1.212769 19 1 0 1.370413 2.999193 0.713409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389149 0.000000 3 C 2.494264 1.488841 0.000000 4 C 2.885984 2.515432 1.487770 0.000000 5 C 2.421332 2.754488 2.503999 1.478290 0.000000 6 C 1.411536 2.402060 2.871156 2.480388 1.388333 7 H 4.039341 2.722396 2.135394 3.494864 4.638667 8 H 1.085487 2.159705 3.471627 3.968351 3.401772 9 H 2.163534 1.091847 2.210070 3.492455 3.833461 10 C 3.674935 2.459929 1.340128 2.496854 3.768896 11 C 4.203820 3.778159 2.491782 1.341103 2.459789 12 H 3.412008 3.842790 3.483370 2.195064 1.091555 13 H 2.167355 3.388149 3.960262 3.458888 2.157747 14 H 4.900329 4.234561 2.780166 2.137538 3.465425 15 S 3.067903 2.946557 3.075057 2.776772 2.299051 16 O 3.722059 4.026878 4.382740 3.912934 2.970980 17 O 2.524658 1.939292 2.450868 2.919838 2.877124 18 H 4.593864 3.469298 2.136687 2.787556 4.229729 19 H 4.852961 4.649616 3.489817 2.134669 2.729501 6 7 8 9 10 6 C 0.000000 7 H 4.845761 0.000000 8 H 2.170205 4.711034 0.000000 9 H 3.397952 2.493382 2.510913 0.000000 10 C 4.197752 1.080906 4.532581 2.681251 0.000000 11 C 3.660545 4.055358 5.278323 4.672873 2.974487 12 H 2.152868 5.603680 4.304479 4.916397 4.663197 13 H 1.091861 5.910241 2.492636 4.297130 5.281686 14 H 4.573387 3.773932 5.959079 4.967958 2.744479 15 S 2.748352 4.752362 3.848546 3.647069 4.128471 16 O 3.153185 6.126232 4.261972 4.707207 5.519172 17 O 2.929089 3.691016 3.208793 2.327662 3.341931 18 H 4.902700 1.803377 5.511349 3.760906 1.081112 19 H 4.029063 5.134682 5.906341 5.613083 4.053805 11 12 13 14 15 11 C 0.000000 12 H 2.673417 0.000000 13 H 4.516267 2.487849 0.000000 14 H 1.079303 3.752130 5.490084 0.000000 15 S 3.719501 2.775200 3.405629 4.485845 0.000000 16 O 4.797426 3.086435 3.363210 5.680224 1.429745 17 O 4.054876 3.725673 3.775904 4.608269 1.472497 18 H 2.745425 4.958168 5.971376 2.141588 4.712862 19 H 1.079375 2.490979 4.694915 1.799274 4.119776 16 17 18 19 16 O 0.000000 17 O 2.615643 0.000000 18 H 6.112591 4.154077 0.000000 19 H 4.959670 4.761037 3.772221 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151111 -1.489541 1.324623 2 6 0 0.650810 -1.556641 0.192300 3 6 0 1.535054 -0.413501 -0.165457 4 6 0 1.082649 0.918164 0.319785 5 6 0 -0.198070 0.916618 1.058094 6 6 0 -0.592583 -0.218954 1.752575 7 1 0 2.958146 -1.576779 -1.252426 8 1 0 -0.555862 -2.388693 1.778478 9 1 0 0.854284 -2.512090 -0.295394 10 6 0 2.645010 -0.607431 -0.890944 11 6 0 1.777994 2.048897 0.128749 12 1 0 -0.604773 1.892167 1.330839 13 1 0 -1.338290 -0.150354 2.547166 14 1 0 2.724299 2.089534 -0.388696 15 16 0 -1.376433 0.324194 -0.825023 16 8 0 -2.736860 0.527960 -0.435295 17 8 0 -0.674317 -0.943917 -1.084204 18 1 0 3.321703 0.187711 -1.171369 19 1 0 1.454319 3.013373 0.489403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5406064 0.9430591 0.8680896 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8195566619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998982 -0.038627 0.016051 -0.016861 Ang= -5.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.659729453645E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266654 0.000184748 0.000074210 2 6 0.000520939 -0.000123619 0.000313187 3 6 -0.000496444 0.000068582 -0.000666311 4 6 -0.000208477 -0.000136028 -0.000059423 5 6 0.000154317 0.000162671 -0.000419550 6 6 -0.000020041 -0.000568650 0.000126222 7 1 -0.000011520 0.000006917 -0.000037605 8 1 0.000169304 -0.000035839 0.000121289 9 1 -0.000424603 0.000102253 -0.000337400 10 6 0.000514232 -0.000280746 0.000655085 11 6 -0.000103635 0.000119961 -0.000132825 12 1 0.000016595 0.000064299 0.000128156 13 1 -0.000001264 -0.000005860 0.000038358 14 1 -0.000007428 0.000025804 -0.000037808 15 16 -0.000094980 0.000344467 -0.000105655 16 8 -0.000215536 -0.000069250 0.000171893 17 8 0.000450025 0.000128210 0.000170111 18 1 0.000020874 0.000008124 -0.000005068 19 1 0.000004297 0.000003955 0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666311 RMS 0.000247114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434185 RMS 0.000158411 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05197 0.00255 0.01045 0.01099 0.01168 Eigenvalues --- 0.01659 0.01759 0.01911 0.01944 0.02004 Eigenvalues --- 0.02378 0.02822 0.04154 0.04412 0.04564 Eigenvalues --- 0.04779 0.06716 0.07696 0.08372 0.08530 Eigenvalues --- 0.08616 0.10165 0.10494 0.10702 0.10812 Eigenvalues --- 0.10944 0.13837 0.14213 0.14859 0.15539 Eigenvalues --- 0.17981 0.19206 0.26019 0.26211 0.26857 Eigenvalues --- 0.26935 0.27169 0.27832 0.27951 0.28091 Eigenvalues --- 0.28372 0.36976 0.37981 0.39117 0.45878 Eigenvalues --- 0.50074 0.57694 0.59640 0.74293 0.75582 Eigenvalues --- 0.77366 Eigenvectors required to have negative eigenvalues: R6 D36 D11 R19 D28 1 -0.77666 -0.19928 -0.17658 0.17567 0.17086 D37 D1 D4 R2 D12 1 -0.16570 0.16313 0.14031 -0.13561 -0.13082 RFO step: Lambda0=4.830836755D-06 Lambda=-2.73103267D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06225150 RMS(Int)= 0.00085529 Iteration 2 RMS(Cart)= 0.00146643 RMS(Int)= 0.00013700 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00013700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62511 0.00009 0.00000 -0.00329 -0.00321 2.62190 R2 2.66742 -0.00033 0.00000 0.00166 0.00179 2.66920 R3 2.05127 0.00002 0.00000 0.00037 0.00037 2.05165 R4 2.81350 -0.00022 0.00000 -0.00224 -0.00226 2.81124 R5 2.06329 0.00000 0.00000 -0.00068 -0.00068 2.06261 R6 3.66473 -0.00010 0.00000 0.03201 0.03201 3.69674 R7 2.81148 -0.00004 0.00000 0.00049 0.00036 2.81184 R8 2.53248 0.00010 0.00000 0.00002 0.00002 2.53249 R9 2.79356 -0.00010 0.00000 -0.00064 -0.00073 2.79284 R10 2.53432 0.00009 0.00000 0.00060 0.00060 2.53491 R11 2.62357 0.00038 0.00000 -0.00027 -0.00022 2.62335 R12 2.06274 0.00009 0.00000 0.00097 0.00097 2.06371 R13 2.06332 0.00003 0.00000 0.00013 0.00013 2.06344 R14 2.04262 0.00001 0.00000 -0.00017 -0.00017 2.04245 R15 2.04301 0.00002 0.00000 0.00009 0.00009 2.04310 R16 2.03959 0.00001 0.00000 0.00011 0.00011 2.03969 R17 2.03972 0.00000 0.00000 -0.00013 -0.00013 2.03960 R18 2.70183 0.00025 0.00000 0.00105 0.00105 2.70288 R19 2.78262 0.00040 0.00000 -0.00322 -0.00322 2.77940 A1 2.06140 -0.00005 0.00000 0.00090 0.00075 2.06215 A2 2.11303 0.00004 0.00000 0.00106 0.00111 2.11414 A3 2.09699 0.00001 0.00000 -0.00059 -0.00054 2.09644 A4 2.09628 0.00021 0.00000 -0.00374 -0.00400 2.09228 A5 2.11056 -0.00009 0.00000 0.00482 0.00487 2.11544 A6 1.69796 -0.00001 0.00000 -0.00129 -0.00131 1.69665 A7 2.04191 -0.00008 0.00000 0.00359 0.00364 2.04555 A8 1.57586 -0.00027 0.00000 -0.00029 -0.00028 1.57558 A9 1.68083 0.00012 0.00000 -0.01529 -0.01528 1.66555 A10 2.01338 -0.00012 0.00000 0.00037 -0.00034 2.01304 A11 2.10701 -0.00007 0.00000 -0.00205 -0.00192 2.10508 A12 2.16271 0.00019 0.00000 0.00210 0.00223 2.16493 A13 2.01020 -0.00001 0.00000 0.00222 0.00158 2.01177 A14 2.15382 0.00008 0.00000 -0.00116 -0.00085 2.15296 A15 2.11907 -0.00007 0.00000 -0.00096 -0.00065 2.11842 A16 2.09079 0.00007 0.00000 0.00652 0.00610 2.09689 A17 2.03382 -0.00003 0.00000 -0.00043 -0.00024 2.03358 A18 2.09456 -0.00005 0.00000 -0.00178 -0.00163 2.09293 A19 2.08947 -0.00012 0.00000 0.00082 0.00065 2.09012 A20 2.08380 0.00005 0.00000 -0.00098 -0.00089 2.08291 A21 2.10217 0.00006 0.00000 -0.00020 -0.00012 2.10205 A22 2.15407 0.00001 0.00000 0.00037 0.00037 2.15444 A23 2.15604 0.00001 0.00000 -0.00008 -0.00009 2.15596 A24 1.97306 -0.00001 0.00000 -0.00028 -0.00028 1.97278 A25 2.15872 0.00002 0.00000 -0.00003 -0.00003 2.15869 A26 2.15353 -0.00001 0.00000 0.00040 0.00040 2.15393 A27 1.97085 -0.00001 0.00000 -0.00035 -0.00035 1.97050 A28 2.24518 -0.00021 0.00000 -0.00409 -0.00409 2.24109 A29 2.07379 0.00015 0.00000 0.01396 0.01396 2.08775 D1 0.50206 0.00001 0.00000 -0.00029 -0.00035 0.50171 D2 -2.92679 0.00018 0.00000 0.01931 0.01930 -2.90749 D3 -1.14886 0.00030 0.00000 0.00147 0.00144 -1.14743 D4 -2.80357 0.00003 0.00000 0.00905 0.00902 -2.79455 D5 0.05076 0.00020 0.00000 0.02865 0.02868 0.07944 D6 1.82869 0.00031 0.00000 0.01080 0.01082 1.83950 D7 -0.02262 0.00016 0.00000 0.01723 0.01725 -0.00537 D8 2.98622 0.00006 0.00000 0.01417 0.01424 3.00046 D9 -3.00174 0.00014 0.00000 0.00782 0.00781 -2.99393 D10 0.00710 0.00004 0.00000 0.00477 0.00480 0.01190 D11 -0.46290 -0.00016 0.00000 -0.04687 -0.04684 -0.50974 D12 2.69307 -0.00027 0.00000 -0.07801 -0.07795 2.61512 D13 2.95495 -0.00032 0.00000 -0.06598 -0.06599 2.88896 D14 -0.17226 -0.00043 0.00000 -0.09712 -0.09710 -0.26936 D15 1.25800 -0.00032 0.00000 -0.04889 -0.04889 1.20911 D16 -1.86921 -0.00043 0.00000 -0.08003 -0.08000 -1.94921 D17 0.92726 -0.00003 0.00000 -0.02927 -0.02940 0.89787 D18 -1.17450 -0.00020 0.00000 -0.02533 -0.02521 -1.19971 D19 3.06304 -0.00010 0.00000 -0.02796 -0.02795 3.03509 D20 -0.02575 0.00014 0.00000 0.07235 0.07235 0.04660 D21 3.10094 0.00014 0.00000 0.07909 0.07910 -3.10315 D22 3.10095 0.00026 0.00000 0.10457 0.10461 -3.07763 D23 -0.05555 0.00025 0.00000 0.11131 0.11136 0.05581 D24 0.00149 0.00009 0.00000 0.02445 0.02445 0.02594 D25 -3.13518 0.00006 0.00000 0.02097 0.02097 -3.11421 D26 -3.12444 -0.00003 0.00000 -0.00944 -0.00945 -3.13389 D27 0.02207 -0.00005 0.00000 -0.01292 -0.01293 0.00914 D28 0.48742 -0.00004 0.00000 -0.05890 -0.05889 0.42852 D29 -3.03065 -0.00010 0.00000 -0.04721 -0.04716 -3.07781 D30 -2.63960 -0.00004 0.00000 -0.06550 -0.06549 -2.70509 D31 0.12552 -0.00009 0.00000 -0.05380 -0.05376 0.07176 D32 -0.00396 0.00004 0.00000 0.00480 0.00481 0.00085 D33 -3.13064 0.00001 0.00000 0.00285 0.00285 -3.12779 D34 3.12183 0.00003 0.00000 0.01198 0.01197 3.13381 D35 -0.00485 0.00000 0.00000 0.01002 0.01002 0.00517 D36 -0.48219 -0.00010 0.00000 0.01207 0.01219 -0.47000 D37 2.79358 0.00000 0.00000 0.01522 0.01529 2.80886 D38 3.04904 -0.00005 0.00000 -0.00041 -0.00032 3.04872 D39 0.04162 0.00005 0.00000 0.00273 0.00278 0.04440 D40 -1.89004 0.00023 0.00000 0.03552 0.03552 -1.85452 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.202281 0.001800 NO RMS Displacement 0.062214 0.001200 NO Predicted change in Energy=-1.461011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078973 -1.620875 1.173157 2 6 0 0.693156 -1.552631 0.022429 3 6 0 1.549945 -0.362057 -0.225620 4 6 0 1.055594 0.912009 0.362937 5 6 0 -0.183139 0.799366 1.161094 6 6 0 -0.526530 -0.410841 1.748147 7 1 0 3.037731 -1.404489 -1.348272 8 1 0 -0.453426 -2.570717 1.542344 9 1 0 0.884349 -2.439949 -0.583751 10 6 0 2.691204 -0.475094 -0.918959 11 6 0 1.678277 2.089230 0.202249 12 1 0 -0.598192 1.731122 1.551190 13 1 0 -1.242030 -0.442555 2.572380 14 1 0 2.587431 2.212859 -0.366232 15 16 0 -1.431421 0.380486 -0.741321 16 8 0 -2.783668 0.471339 -0.284227 17 8 0 -0.685334 -0.817616 -1.155007 18 1 0 3.360964 0.352822 -1.105727 19 1 0 1.327258 3.011715 0.638957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387449 0.000000 3 C 2.488890 1.487643 0.000000 4 C 2.891229 2.514311 1.487961 0.000000 5 C 2.422512 2.756147 2.505086 1.477905 0.000000 6 C 1.412482 2.401962 2.865289 2.484322 1.388218 7 H 4.014757 2.719890 2.135537 3.496179 4.639817 8 H 1.085686 2.159002 3.466607 3.974610 3.402333 9 H 2.164624 1.091486 2.211089 3.487287 3.831081 10 C 3.655632 2.457538 1.340137 2.498506 3.769975 11 C 4.218467 3.777029 2.491656 1.341418 2.459268 12 H 3.412972 3.845481 3.486107 2.194971 1.092068 13 H 2.167710 3.388136 3.953531 3.463461 2.157625 14 H 4.917006 4.232996 2.779630 2.137854 3.465075 15 S 3.082173 2.972219 3.115423 2.772571 2.313624 16 O 3.717083 4.034700 4.413410 3.918284 2.993211 17 O 2.536384 1.956230 2.463283 2.885582 2.868999 18 H 4.574053 3.467086 2.136687 2.790053 4.230667 19 H 4.870703 4.649242 3.489903 2.135124 2.729178 6 7 8 9 10 6 C 0.000000 7 H 4.824843 0.000000 8 H 2.170890 4.680163 0.000000 9 H 3.397883 2.508730 2.515357 0.000000 10 C 4.179880 1.080817 4.509805 2.690306 0.000000 11 C 3.674415 4.056883 5.296708 4.664931 2.976388 12 H 2.152192 5.608820 4.304283 4.914645 4.667884 13 H 1.091927 5.883297 2.492377 4.297934 5.259357 14 H 4.588153 3.775232 5.980976 4.959479 2.746155 15 S 2.764504 4.850552 3.857616 3.652736 4.214215 16 O 3.162825 6.208028 4.245055 4.692511 5.592212 17 O 2.935811 3.773988 3.225344 2.328562 3.402065 18 H 4.882662 1.803177 5.487160 3.769039 1.081160 19 H 4.047311 5.135918 5.928785 5.604626 4.055280 11 12 13 14 15 11 C 0.000000 12 H 2.670242 0.000000 13 H 4.533833 2.486409 0.000000 14 H 1.079359 3.749235 5.509213 0.000000 15 S 3.671560 2.788206 3.419631 4.432771 0.000000 16 O 4.771078 3.119634 3.372247 5.646975 1.430301 17 O 3.984790 3.718488 3.787346 4.529562 1.470793 18 H 2.749064 4.963248 5.945473 2.145914 4.806300 19 H 1.079309 2.485849 4.719253 1.799059 4.054485 16 17 18 19 16 O 0.000000 17 O 2.612024 0.000000 18 H 6.200437 4.212467 0.000000 19 H 4.919908 4.683226 3.774865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116274 -1.588741 1.206186 2 6 0 0.684577 -1.557654 0.073629 3 6 0 1.557434 -0.381030 -0.184752 4 6 0 1.059685 0.912313 0.357037 5 6 0 -0.199291 0.831047 1.126828 6 6 0 -0.567461 -0.360142 1.737296 7 1 0 3.063453 -1.465103 -1.241736 8 1 0 -0.507879 -2.525290 1.591198 9 1 0 0.883033 -2.462470 -0.503662 10 6 0 2.714442 -0.521759 -0.846188 11 6 0 1.696245 2.079799 0.180487 12 1 0 -0.615816 1.776238 1.481416 13 1 0 -1.303331 -0.363959 2.544009 14 1 0 2.620182 2.180849 -0.368281 15 16 0 -1.403801 0.370983 -0.794200 16 8 0 -2.766085 0.484844 -0.373513 17 8 0 -0.658063 -0.843712 -1.156998 18 1 0 3.395703 0.295484 -1.038290 19 1 0 1.342502 3.016471 0.583499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5532811 0.9378546 0.8582180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5463172532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999449 -0.031456 -0.000859 -0.010545 Ang= -3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.645150206128E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846201 -0.000806116 -0.000795710 2 6 -0.000181872 -0.000199245 0.000831002 3 6 0.000234174 -0.000011905 0.000305565 4 6 -0.000433502 0.000057481 -0.000244905 5 6 -0.000035897 -0.000803558 0.001478224 6 6 -0.000102560 0.002157443 -0.000741115 7 1 -0.000008347 0.000001529 0.000017371 8 1 -0.000130441 0.000052856 -0.000106243 9 1 0.000125528 -0.000038746 0.000120444 10 6 -0.000065616 0.000122505 -0.000006773 11 6 -0.000015621 0.000022341 -0.000128240 12 1 0.000066474 -0.000222018 -0.000164706 13 1 0.000027897 0.000008434 -0.000036757 14 1 0.000003996 -0.000028863 0.000050978 15 16 0.000363012 -0.001583979 0.000400612 16 8 0.000785593 0.000174071 -0.000153452 17 8 -0.001461962 0.001126771 -0.000841773 18 1 -0.000011963 -0.000016313 0.000027692 19 1 -0.000005094 -0.000012689 -0.000012215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157443 RMS 0.000577107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002431863 RMS 0.000412269 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05569 0.00206 0.00927 0.01084 0.01133 Eigenvalues --- 0.01702 0.01802 0.01920 0.01946 0.02051 Eigenvalues --- 0.02463 0.02834 0.04157 0.04413 0.04566 Eigenvalues --- 0.04942 0.06913 0.07714 0.08415 0.08531 Eigenvalues --- 0.08626 0.10169 0.10505 0.10703 0.10813 Eigenvalues --- 0.10955 0.13879 0.14272 0.14882 0.15668 Eigenvalues --- 0.18026 0.19280 0.26025 0.26207 0.26857 Eigenvalues --- 0.26936 0.27175 0.27840 0.27952 0.28094 Eigenvalues --- 0.28401 0.36997 0.38013 0.39151 0.45908 Eigenvalues --- 0.50135 0.57779 0.59899 0.74738 0.75629 Eigenvalues --- 0.77516 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D1 1 -0.77943 -0.20099 0.18783 0.17853 0.16891 D37 D11 D30 D4 R2 1 -0.16835 -0.16667 0.14636 0.13990 -0.13657 RFO step: Lambda0=3.595908901D-05 Lambda=-5.98150869D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01833640 RMS(Int)= 0.00008256 Iteration 2 RMS(Cart)= 0.00015020 RMS(Int)= 0.00002307 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62190 -0.00073 0.00000 0.00199 0.00200 2.62390 R2 2.66920 0.00111 0.00000 -0.00060 -0.00058 2.66863 R3 2.05165 -0.00004 0.00000 -0.00048 -0.00048 2.05117 R4 2.81124 0.00016 0.00000 0.00179 0.00177 2.81301 R5 2.06261 -0.00001 0.00000 0.00009 0.00009 2.06270 R6 3.69674 0.00047 0.00000 -0.02429 -0.02429 3.67245 R7 2.81184 0.00015 0.00000 0.00008 0.00006 2.81189 R8 2.53249 -0.00010 0.00000 -0.00052 -0.00052 2.53197 R9 2.79284 -0.00013 0.00000 -0.00011 -0.00012 2.79272 R10 2.53491 -0.00001 0.00000 -0.00005 -0.00005 2.53486 R11 2.62335 -0.00151 0.00000 -0.00057 -0.00055 2.62280 R12 2.06371 -0.00027 0.00000 -0.00066 -0.00066 2.06304 R13 2.06344 -0.00005 0.00000 0.00006 0.00006 2.06351 R14 2.04245 -0.00001 0.00000 0.00002 0.00002 2.04247 R15 2.04310 -0.00002 0.00000 0.00003 0.00003 2.04312 R16 2.03969 -0.00003 0.00000 -0.00011 -0.00011 2.03959 R17 2.03960 -0.00001 0.00000 -0.00004 -0.00004 2.03956 R18 2.70288 -0.00078 0.00000 -0.00129 -0.00129 2.70158 R19 2.77940 -0.00166 0.00000 0.00100 0.00100 2.78039 A1 2.06215 -0.00001 0.00000 -0.00160 -0.00162 2.06054 A2 2.11414 0.00000 0.00000 0.00034 0.00035 2.11449 A3 2.09644 0.00000 0.00000 0.00074 0.00074 2.09719 A4 2.09228 -0.00029 0.00000 -0.00497 -0.00507 2.08721 A5 2.11544 0.00012 0.00000 0.00042 0.00040 2.11584 A6 1.69665 -0.00026 0.00000 0.00389 0.00392 1.70057 A7 2.04555 0.00017 0.00000 0.00030 0.00027 2.04582 A8 1.57558 0.00013 0.00000 0.01215 0.01217 1.58775 A9 1.66555 0.00012 0.00000 0.00032 0.00032 1.66586 A10 2.01304 0.00008 0.00000 -0.00053 -0.00063 2.01241 A11 2.10508 0.00008 0.00000 0.00057 0.00062 2.10570 A12 2.16493 -0.00016 0.00000 -0.00006 -0.00001 2.16492 A13 2.01177 0.00011 0.00000 -0.00091 -0.00100 2.01078 A14 2.15296 -0.00013 0.00000 -0.00046 -0.00042 2.15255 A15 2.11842 0.00002 0.00000 0.00139 0.00143 2.11984 A16 2.09689 -0.00007 0.00000 0.00137 0.00132 2.09821 A17 2.03358 0.00004 0.00000 -0.00033 -0.00031 2.03327 A18 2.09293 0.00010 0.00000 0.00000 0.00002 2.09294 A19 2.09012 0.00028 0.00000 0.00102 0.00101 2.09114 A20 2.08291 -0.00012 0.00000 -0.00024 -0.00023 2.08268 A21 2.10205 -0.00014 0.00000 -0.00061 -0.00060 2.10145 A22 2.15444 -0.00001 0.00000 0.00009 0.00009 2.15454 A23 2.15596 -0.00001 0.00000 -0.00017 -0.00017 2.15579 A24 1.97278 0.00002 0.00000 0.00007 0.00007 1.97286 A25 2.15869 -0.00002 0.00000 -0.00014 -0.00014 2.15854 A26 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A27 1.97050 0.00002 0.00000 0.00017 0.00017 1.97068 A28 2.24109 0.00064 0.00000 0.00416 0.00416 2.24525 A29 2.08775 -0.00243 0.00000 -0.00726 -0.00726 2.08048 D1 0.50171 -0.00008 0.00000 0.01119 0.01115 0.51286 D2 -2.90749 -0.00004 0.00000 -0.00739 -0.00741 -2.91490 D3 -1.14743 -0.00003 0.00000 -0.00441 -0.00441 -1.15184 D4 -2.79455 -0.00013 0.00000 0.00743 0.00740 -2.78715 D5 0.07944 -0.00009 0.00000 -0.01115 -0.01116 0.06828 D6 1.83950 -0.00008 0.00000 -0.00817 -0.00817 1.83134 D7 -0.00537 -0.00010 0.00000 0.00080 0.00079 -0.00458 D8 3.00046 -0.00001 0.00000 0.00220 0.00220 3.00266 D9 -2.99393 -0.00005 0.00000 0.00456 0.00454 -2.98939 D10 0.01190 0.00005 0.00000 0.00596 0.00595 0.01786 D11 -0.50974 0.00008 0.00000 -0.02608 -0.02606 -0.53581 D12 2.61512 0.00012 0.00000 -0.02729 -0.02727 2.58785 D13 2.88896 0.00004 0.00000 -0.00829 -0.00830 2.88066 D14 -0.26936 0.00008 0.00000 -0.00950 -0.00951 -0.27887 D15 1.20911 -0.00017 0.00000 -0.01496 -0.01498 1.19413 D16 -1.94921 -0.00012 0.00000 -0.01617 -0.01619 -1.96540 D17 0.89787 -0.00005 0.00000 0.00008 0.00009 0.89795 D18 -1.19971 0.00025 0.00000 0.00299 0.00299 -1.19672 D19 3.03509 0.00005 0.00000 0.00134 0.00133 3.03642 D20 0.04660 0.00013 0.00000 0.02731 0.02731 0.07390 D21 -3.10315 0.00007 0.00000 0.02977 0.02977 -3.07338 D22 -3.07763 0.00008 0.00000 0.02856 0.02856 -3.04907 D23 0.05581 0.00002 0.00000 0.03103 0.03102 0.08684 D24 0.02594 -0.00003 0.00000 0.00156 0.00156 0.02751 D25 -3.11421 -0.00001 0.00000 0.00326 0.00326 -3.11095 D26 -3.13389 0.00002 0.00000 0.00024 0.00024 -3.13365 D27 0.00914 0.00004 0.00000 0.00193 0.00193 0.01108 D28 0.42852 -0.00024 0.00000 -0.01614 -0.01614 0.41238 D29 -3.07781 -0.00002 0.00000 -0.01313 -0.01313 -3.09094 D30 -2.70509 -0.00017 0.00000 -0.01855 -0.01855 -2.72364 D31 0.07176 0.00005 0.00000 -0.01554 -0.01554 0.05623 D32 0.00085 -0.00001 0.00000 -0.00101 -0.00101 -0.00016 D33 -3.12779 0.00003 0.00000 -0.00073 -0.00074 -3.12852 D34 3.13381 -0.00008 0.00000 0.00159 0.00159 3.13540 D35 0.00517 -0.00004 0.00000 0.00187 0.00187 0.00704 D36 -0.47000 0.00022 0.00000 0.00094 0.00095 -0.46905 D37 2.80886 0.00012 0.00000 -0.00051 -0.00051 2.80836 D38 3.04872 0.00000 0.00000 -0.00212 -0.00211 3.04661 D39 0.04440 -0.00009 0.00000 -0.00357 -0.00357 0.04083 D40 -1.85452 0.00016 0.00000 -0.00119 -0.00119 -1.85571 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.067657 0.001800 NO RMS Displacement 0.018337 0.001200 NO Predicted change in Energy=-1.213704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082904 -1.623417 1.162780 2 6 0 0.682581 -1.549033 0.006728 3 6 0 1.550442 -0.362030 -0.225044 4 6 0 1.053059 0.913138 0.358627 5 6 0 -0.179244 0.797369 1.166119 6 6 0 -0.522000 -0.415361 1.747618 7 1 0 3.051364 -1.409464 -1.324968 8 1 0 -0.460769 -2.573989 1.525808 9 1 0 0.873160 -2.433627 -0.603698 10 6 0 2.702634 -0.479452 -0.898757 11 6 0 1.666724 2.092940 0.183095 12 1 0 -0.590153 1.727338 1.563807 13 1 0 -1.230774 -0.449544 2.577588 14 1 0 2.570177 2.217570 -0.394083 15 16 0 -1.428957 0.383317 -0.727499 16 8 0 -2.776851 0.480953 -0.261183 17 8 0 -0.689690 -0.814197 -1.156717 18 1 0 3.380825 0.344985 -1.069924 19 1 0 1.313573 3.016626 0.615471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388508 0.000000 3 C 2.486960 1.488582 0.000000 4 C 2.893301 2.514632 1.487991 0.000000 5 C 2.422705 2.755454 2.504267 1.477842 0.000000 6 C 1.412177 2.401442 2.861688 2.484958 1.387925 7 H 4.007281 2.721034 2.135349 3.496026 4.638152 8 H 1.085430 2.159951 3.464566 3.976688 3.402159 9 H 2.165858 1.091535 2.212149 3.487015 3.831337 10 C 3.649358 2.458561 1.339860 2.498283 3.768184 11 C 4.222830 3.776720 2.491381 1.341391 2.460171 12 H 3.412578 3.844340 3.485340 2.194431 1.091716 13 H 2.167318 3.388085 3.949375 3.463609 2.157023 14 H 4.920960 4.232135 2.778988 2.137700 3.465620 15 S 3.067898 2.954938 3.112044 2.760576 2.306298 16 O 3.703160 4.019985 4.408785 3.903736 2.980750 17 O 2.530434 1.943378 2.467927 2.883943 2.872849 18 H 4.566946 3.467998 2.136352 2.789633 4.228314 19 H 4.876443 4.649081 3.489683 2.135064 2.730718 6 7 8 9 10 6 C 0.000000 7 H 4.816426 0.000000 8 H 2.170859 4.670987 0.000000 9 H 3.398317 2.512710 2.516717 0.000000 10 C 4.172011 1.080829 4.502524 2.693109 0.000000 11 C 3.678291 4.056885 5.301824 4.662468 2.976695 12 H 2.151648 5.607601 4.303441 4.914570 4.666539 13 H 1.091961 5.872656 2.492472 4.299268 5.249530 14 H 4.591380 3.775376 5.985955 4.955547 2.747029 15 S 2.754390 4.862541 3.841932 3.640088 4.224185 16 O 3.150081 6.218794 4.229686 4.683446 5.599431 17 O 2.936384 3.791851 3.216398 2.317517 3.418547 18 H 4.873266 1.803243 5.478694 3.771796 1.081175 19 H 4.053347 5.135708 5.935654 5.602285 4.055236 11 12 13 14 15 11 C 0.000000 12 H 2.670866 0.000000 13 H 4.537986 2.485349 0.000000 14 H 1.079302 3.749846 5.512853 0.000000 15 S 3.651744 2.785690 3.414167 4.412337 0.000000 16 O 4.747762 3.108973 3.363747 5.623540 1.429616 17 O 3.974825 3.724320 3.790880 4.516631 1.471320 18 H 2.750190 4.961462 5.933167 2.149532 4.822108 19 H 1.079287 2.487122 4.726303 1.799095 4.032289 16 17 18 19 16 O 0.000000 17 O 2.614504 0.000000 18 H 6.212047 4.233242 0.000000 19 H 4.891802 4.672142 3.775149 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121359 -1.596483 1.188132 2 6 0 0.678768 -1.553801 0.054143 3 6 0 1.559922 -0.377066 -0.179819 4 6 0 1.052580 0.914263 0.357944 5 6 0 -0.203961 0.824130 1.130601 6 6 0 -0.570858 -0.372507 1.730420 7 1 0 3.087074 -1.458171 -1.208768 8 1 0 -0.515322 -2.536134 1.562308 9 1 0 0.882473 -2.453793 -0.528924 10 6 0 2.731059 -0.516429 -0.815618 11 6 0 1.677933 2.086421 0.172719 12 1 0 -0.621273 1.765451 1.493383 13 1 0 -1.304320 -0.383142 2.539308 14 1 0 2.598938 2.192601 -0.379884 15 16 0 -1.398823 0.370773 -0.789238 16 8 0 -2.759481 0.486330 -0.366087 17 8 0 -0.653886 -0.840406 -1.167257 18 1 0 3.418752 0.300256 -0.986034 19 1 0 1.317277 3.022009 0.572047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590185 0.9419101 0.8587528 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7494715089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002060 0.001464 -0.001074 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644089608284E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037299 0.000005905 -0.000024116 2 6 0.000060060 0.000001131 0.000056042 3 6 -0.000036553 -0.000000631 -0.000009673 4 6 -0.000028447 -0.000014841 0.000011816 5 6 0.000011538 -0.000031414 -0.000051811 6 6 0.000016367 -0.000027953 0.000017174 7 1 -0.000000900 -0.000001155 -0.000002066 8 1 -0.000004222 0.000000977 0.000001318 9 1 0.000021228 -0.000007147 0.000023635 10 6 -0.000005893 0.000007087 -0.000013244 11 6 -0.000002634 0.000003737 -0.000018544 12 1 0.000013906 -0.000019142 -0.000006919 13 1 -0.000009458 -0.000002281 -0.000002601 14 1 -0.000002079 -0.000000455 -0.000000628 15 16 -0.000004902 0.000092714 0.000017332 16 8 -0.000013302 -0.000001205 0.000002174 17 8 0.000023801 -0.000005688 0.000000116 18 1 -0.000000411 0.000000561 0.000000813 19 1 -0.000000799 -0.000000202 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092714 RMS 0.000022414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116787 RMS 0.000029878 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05859 0.00173 0.00764 0.01081 0.01159 Eigenvalues --- 0.01654 0.01742 0.01912 0.01945 0.02027 Eigenvalues --- 0.02438 0.02841 0.04157 0.04412 0.04570 Eigenvalues --- 0.04944 0.07019 0.07718 0.08459 0.08531 Eigenvalues --- 0.08643 0.10170 0.10507 0.10704 0.10813 Eigenvalues --- 0.10958 0.14018 0.14313 0.14884 0.15905 Eigenvalues --- 0.18140 0.19579 0.26025 0.26260 0.26858 Eigenvalues --- 0.26938 0.27227 0.27857 0.27953 0.28095 Eigenvalues --- 0.28614 0.37014 0.38028 0.39159 0.45929 Eigenvalues --- 0.50194 0.57841 0.59988 0.75148 0.75758 Eigenvalues --- 0.77826 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D1 1 -0.78422 -0.19825 0.18574 0.17789 0.16506 D11 D37 D30 R2 D4 1 -0.16200 -0.16185 0.14101 -0.13703 0.13484 RFO step: Lambda0=4.587150312D-09 Lambda=-5.68367432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091824 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62390 -0.00002 0.00000 0.00003 0.00003 2.62393 R2 2.66863 -0.00006 0.00000 -0.00020 -0.00020 2.66843 R3 2.05117 0.00000 0.00000 0.00002 0.00002 2.05118 R4 2.81301 -0.00005 0.00000 -0.00010 -0.00010 2.81291 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 3.67245 0.00002 0.00000 0.00058 0.00058 3.67303 R7 2.81189 -0.00004 0.00000 -0.00004 -0.00004 2.81185 R8 2.53197 0.00000 0.00000 0.00002 0.00002 2.53199 R9 2.79272 -0.00003 0.00000 -0.00002 -0.00002 2.79270 R10 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R11 2.62280 -0.00001 0.00000 0.00019 0.00019 2.62299 R12 2.06304 -0.00002 0.00000 -0.00001 -0.00001 2.06304 R13 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R14 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70158 0.00001 0.00000 0.00012 0.00012 2.70171 R19 2.78039 0.00009 0.00000 0.00033 0.00033 2.78072 A1 2.06054 -0.00002 0.00000 -0.00001 -0.00001 2.06053 A2 2.11449 0.00002 0.00000 -0.00001 -0.00001 2.11448 A3 2.09719 0.00000 0.00000 0.00006 0.00006 2.09725 A4 2.08721 0.00007 0.00000 0.00049 0.00049 2.08770 A5 2.11584 -0.00004 0.00000 -0.00028 -0.00028 2.11555 A6 1.70057 0.00001 0.00000 -0.00030 -0.00030 1.70027 A7 2.04582 -0.00002 0.00000 -0.00013 -0.00013 2.04569 A8 1.58775 -0.00012 0.00000 -0.00107 -0.00107 1.58668 A9 1.66586 0.00007 0.00000 0.00107 0.00107 1.66694 A10 2.01241 -0.00004 0.00000 -0.00004 -0.00004 2.01237 A11 2.10570 0.00002 0.00000 0.00007 0.00007 2.10577 A12 2.16492 0.00001 0.00000 -0.00002 -0.00002 2.16490 A13 2.01078 -0.00001 0.00000 -0.00005 -0.00005 2.01073 A14 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A15 2.11984 0.00001 0.00000 0.00006 0.00006 2.11991 A16 2.09821 0.00005 0.00000 0.00017 0.00017 2.09837 A17 2.03327 -0.00003 0.00000 -0.00017 -0.00017 2.03310 A18 2.09294 -0.00002 0.00000 -0.00024 -0.00024 2.09270 A19 2.09114 -0.00003 0.00000 -0.00013 -0.00013 2.09101 A20 2.08268 0.00002 0.00000 0.00013 0.00013 2.08281 A21 2.10145 0.00002 0.00000 -0.00003 -0.00003 2.10142 A22 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15579 0.00000 0.00000 -0.00001 -0.00001 2.15578 A24 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24525 -0.00001 0.00000 -0.00037 -0.00037 2.24488 A29 2.08048 -0.00002 0.00000 0.00029 0.00029 2.08077 D1 0.51286 -0.00003 0.00000 -0.00096 -0.00096 0.51190 D2 -2.91490 0.00000 0.00000 -0.00065 -0.00065 -2.91555 D3 -1.15184 0.00009 0.00000 0.00037 0.00037 -1.15147 D4 -2.78715 -0.00004 0.00000 -0.00063 -0.00063 -2.78778 D5 0.06828 0.00000 0.00000 -0.00032 -0.00032 0.06796 D6 1.83134 0.00008 0.00000 0.00070 0.00070 1.83204 D7 -0.00458 0.00003 0.00000 0.00048 0.00048 -0.00410 D8 3.00266 0.00000 0.00000 0.00025 0.00025 3.00292 D9 -2.98939 0.00004 0.00000 0.00016 0.00016 -2.98923 D10 0.01786 0.00001 0.00000 -0.00007 -0.00007 0.01779 D11 -0.53581 0.00001 0.00000 0.00117 0.00117 -0.53463 D12 2.58785 0.00003 0.00000 0.00189 0.00189 2.58974 D13 2.88066 -0.00001 0.00000 0.00091 0.00091 2.88157 D14 -0.27887 0.00000 0.00000 0.00162 0.00162 -0.27725 D15 1.19413 -0.00004 0.00000 0.00026 0.00026 1.19439 D16 -1.96540 -0.00002 0.00000 0.00097 0.00097 -1.96442 D17 0.89795 0.00005 0.00000 0.00015 0.00015 0.89810 D18 -1.19672 0.00000 0.00000 -0.00015 -0.00015 -1.19687 D19 3.03642 0.00002 0.00000 0.00003 0.00003 3.03645 D20 0.07390 0.00000 0.00000 -0.00089 -0.00089 0.07301 D21 -3.07338 0.00001 0.00000 -0.00030 -0.00030 -3.07367 D22 -3.04907 -0.00001 0.00000 -0.00163 -0.00163 -3.05070 D23 0.08684 0.00000 0.00000 -0.00104 -0.00104 0.08580 D24 0.02751 -0.00001 0.00000 -0.00043 -0.00043 0.02708 D25 -3.11095 -0.00001 0.00000 -0.00045 -0.00045 -3.11140 D26 -3.13365 0.00001 0.00000 0.00035 0.00035 -3.13331 D27 0.01108 0.00001 0.00000 0.00033 0.00033 0.01140 D28 0.41238 -0.00001 0.00000 0.00041 0.00041 0.41279 D29 -3.09094 0.00000 0.00000 -0.00037 -0.00037 -3.09131 D30 -2.72364 -0.00002 0.00000 -0.00017 -0.00017 -2.72381 D31 0.05623 -0.00001 0.00000 -0.00096 -0.00096 0.05527 D32 -0.00016 0.00000 0.00000 -0.00034 -0.00034 -0.00051 D33 -3.12852 -0.00001 0.00000 -0.00029 -0.00029 -3.12881 D34 3.13540 0.00001 0.00000 0.00029 0.00029 3.13569 D35 0.00704 0.00000 0.00000 0.00034 0.00034 0.00738 D36 -0.46905 -0.00001 0.00000 -0.00017 -0.00017 -0.46922 D37 2.80836 0.00002 0.00000 0.00005 0.00005 2.80841 D38 3.04661 -0.00002 0.00000 0.00063 0.00063 3.04723 D39 0.04083 0.00001 0.00000 0.00084 0.00084 0.04167 D40 -1.85571 0.00000 0.00000 -0.00012 -0.00012 -1.85582 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003007 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-2.818899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083171 -1.623683 1.163165 2 6 0 0.683144 -1.549369 0.007637 3 6 0 1.550587 -0.362238 -0.224705 4 6 0 1.053091 0.912870 0.358942 5 6 0 -0.179507 0.797014 1.165957 6 6 0 -0.522475 -0.415666 1.747677 7 1 0 3.050839 -1.409182 -1.326027 8 1 0 -0.461168 -2.574263 1.526065 9 1 0 0.874365 -2.434262 -0.602164 10 6 0 2.702159 -0.479262 -0.899568 11 6 0 1.666550 2.092756 0.183229 12 1 0 -0.590192 1.726985 1.563859 13 1 0 -1.231655 -0.449637 2.577315 14 1 0 2.570064 2.217421 -0.393841 15 16 0 -1.427788 0.384350 -0.727395 16 8 0 -2.776050 0.481918 -0.261928 17 8 0 -0.688606 -0.813542 -1.156306 18 1 0 3.379825 0.345445 -1.071515 19 1 0 1.313184 3.016468 0.615372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388526 0.000000 3 C 2.487286 1.488530 0.000000 4 C 2.893435 2.514537 1.487967 0.000000 5 C 2.422615 2.755246 2.504202 1.477834 0.000000 6 C 1.412073 2.401362 2.861946 2.485157 1.388027 7 H 4.008005 2.721083 2.135359 3.496004 4.638148 8 H 1.085440 2.159973 3.464882 3.976840 3.402134 9 H 2.165710 1.091539 2.212020 3.486970 3.831193 10 C 3.650018 2.458571 1.339870 2.498260 3.768191 11 C 4.222999 3.776638 2.491356 1.341394 2.460209 12 H 3.412419 3.844178 3.485218 2.194308 1.091712 13 H 2.167308 3.388084 3.949661 3.463765 2.157101 14 H 4.921179 4.232063 2.778953 2.137695 3.465640 15 S 3.068290 2.955600 3.111399 2.759387 2.305055 16 O 3.703518 4.020549 4.408375 3.903014 2.979963 17 O 2.530380 1.943682 2.466889 2.882704 2.871580 18 H 4.567669 3.467994 2.136356 2.789601 4.228361 19 H 4.876565 4.648995 3.489662 2.135071 2.730796 6 7 8 9 10 6 C 0.000000 7 H 4.816981 0.000000 8 H 2.170809 4.671834 0.000000 9 H 3.398183 2.512330 2.516468 0.000000 10 C 4.172555 1.080832 4.503261 2.692825 0.000000 11 C 3.678520 4.056807 5.302024 4.662434 2.976611 12 H 2.151587 5.607503 4.303349 4.914525 4.666430 13 H 1.091966 5.873378 2.492552 4.299203 5.250189 14 H 4.591628 3.775230 5.986204 4.955496 2.746872 15 S 2.754197 4.861401 3.842633 3.641450 4.222787 16 O 3.150043 6.217814 4.230348 4.684591 5.598324 17 O 2.935817 3.790388 3.216672 2.318767 3.416862 18 H 4.873919 1.803254 5.479539 3.771523 1.081175 19 H 4.053554 5.135645 5.935820 5.602268 4.055172 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538172 2.485206 0.000000 14 H 1.079300 3.749711 5.513078 0.000000 15 S 3.650043 2.784615 3.413958 4.410694 0.000000 16 O 4.746542 3.108323 3.363666 5.622305 1.429682 17 O 3.973372 3.723340 3.790416 4.515198 1.471495 18 H 2.750054 4.961339 5.933959 2.149244 4.820070 19 H 1.079286 2.487013 4.726448 1.799093 4.030384 16 17 18 19 16 O 0.000000 17 O 2.614489 0.000000 18 H 6.210383 4.231143 0.000000 19 H 4.890341 4.670651 3.775044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121464 -1.598679 1.186166 2 6 0 0.679735 -1.554076 0.052986 3 6 0 1.559983 -0.376473 -0.179681 4 6 0 1.051779 0.913792 0.359754 5 6 0 -0.205189 0.821871 1.131490 6 6 0 -0.571880 -0.375732 1.729741 7 1 0 3.087281 -1.454932 -1.211207 8 1 0 -0.515197 -2.539057 1.558786 9 1 0 0.884636 -2.453432 -0.530651 10 6 0 2.730760 -0.514003 -0.816563 11 6 0 1.676416 2.086591 0.176150 12 1 0 -0.622824 1.762484 1.495719 13 1 0 -1.305930 -0.387654 2.538083 14 1 0 2.597564 2.194029 -0.375965 15 16 0 -1.397931 0.372041 -0.789004 16 8 0 -2.759092 0.486265 -0.366885 17 8 0 -0.652418 -0.838616 -1.168237 18 1 0 3.417605 0.303504 -0.986458 19 1 0 1.315008 3.021462 0.576472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588081 0.9422532 0.8590318 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7643119783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000750 0.000187 -0.000171 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061522922E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001725 0.000000297 -0.000000741 2 6 0.000002703 0.000000748 0.000001552 3 6 -0.000000829 0.000000361 0.000001389 4 6 0.000002071 -0.000000641 0.000001745 5 6 -0.000000905 0.000002291 -0.000005394 6 6 0.000000608 -0.000002914 0.000001700 7 1 0.000000033 0.000000016 -0.000000054 8 1 0.000000008 -0.000000274 -0.000000019 9 1 -0.000000543 0.000000948 -0.000001026 10 6 0.000000521 -0.000000578 0.000000054 11 6 -0.000000471 0.000000547 -0.000000412 12 1 0.000001214 0.000000082 0.000001851 13 1 0.000000136 0.000000106 0.000000412 14 1 -0.000000013 0.000000147 -0.000000170 15 16 -0.000000023 0.000002392 0.000000230 16 8 -0.000002057 -0.000000160 -0.000000330 17 8 -0.000000864 -0.000003468 -0.000000734 18 1 0.000000096 0.000000062 -0.000000087 19 1 0.000000039 0.000000037 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004989 RMS 0.000001118 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 7 8 9 10 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05908 0.00057 0.00742 0.01057 0.01199 Eigenvalues --- 0.01606 0.01741 0.01906 0.01941 0.02022 Eigenvalues --- 0.02443 0.02840 0.04162 0.04412 0.04578 Eigenvalues --- 0.04934 0.06921 0.07721 0.08451 0.08531 Eigenvalues --- 0.08636 0.10168 0.10506 0.10703 0.10813 Eigenvalues --- 0.10957 0.14012 0.14384 0.14883 0.15874 Eigenvalues --- 0.18093 0.19981 0.26025 0.26275 0.26858 Eigenvalues --- 0.26938 0.27229 0.27869 0.27953 0.28096 Eigenvalues --- 0.28719 0.37024 0.38030 0.39176 0.45945 Eigenvalues --- 0.50239 0.57890 0.60059 0.75265 0.75867 Eigenvalues --- 0.78054 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R19 D37 1 -0.78567 -0.19896 0.18385 0.17778 -0.16422 D1 D11 D30 R2 D4 1 0.16161 -0.16111 0.13699 -0.13683 0.13519 RFO step: Lambda0=2.143007993D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67303 0.00000 0.00000 0.00002 0.00002 3.67304 R7 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 A1 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A2 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09725 0.00000 0.00000 0.00001 0.00001 2.09725 A4 2.08770 0.00000 0.00000 -0.00001 -0.00001 2.08769 A5 2.11555 0.00000 0.00000 0.00002 0.00002 2.11557 A6 1.70027 0.00000 0.00000 -0.00003 -0.00003 1.70024 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58668 0.00000 0.00000 0.00006 0.00006 1.58675 A9 1.66694 0.00000 0.00000 -0.00003 -0.00003 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 0.00000 0.00000 2.10576 A12 2.16490 0.00000 0.00000 0.00001 0.00001 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11991 0.00000 0.00000 0.00001 0.00001 2.11991 A16 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A17 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A18 2.09270 0.00000 0.00000 -0.00002 -0.00002 2.09268 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24488 0.00000 0.00000 -0.00002 -0.00002 2.24486 A29 2.08077 0.00000 0.00000 0.00001 0.00001 2.08079 D1 0.51190 0.00000 0.00000 0.00001 0.00001 0.51191 D2 -2.91555 0.00000 0.00000 0.00001 0.00001 -2.91554 D3 -1.15147 0.00000 0.00000 -0.00005 -0.00005 -1.15152 D4 -2.78778 0.00000 0.00000 0.00001 0.00001 -2.78777 D5 0.06796 0.00000 0.00000 0.00002 0.00002 0.06798 D6 1.83204 0.00000 0.00000 -0.00004 -0.00004 1.83199 D7 -0.00410 0.00000 0.00000 0.00006 0.00006 -0.00404 D8 3.00292 0.00000 0.00000 0.00006 0.00006 3.00297 D9 -2.98923 0.00000 0.00000 0.00006 0.00006 -2.98917 D10 0.01779 0.00000 0.00000 0.00005 0.00005 0.01784 D11 -0.53463 0.00000 0.00000 -0.00012 -0.00012 -0.53476 D12 2.58974 0.00000 0.00000 -0.00015 -0.00015 2.58959 D13 2.88157 0.00000 0.00000 -0.00013 -0.00013 2.88144 D14 -0.27725 0.00000 0.00000 -0.00016 -0.00016 -0.27740 D15 1.19439 0.00000 0.00000 -0.00013 -0.00013 1.19426 D16 -1.96442 0.00000 0.00000 -0.00015 -0.00015 -1.96458 D17 0.89810 0.00000 0.00000 0.00004 0.00004 0.89814 D18 -1.19687 0.00000 0.00000 0.00004 0.00004 -1.19683 D19 3.03645 0.00000 0.00000 0.00004 0.00004 3.03649 D20 0.07301 0.00000 0.00000 0.00016 0.00016 0.07317 D21 -3.07367 0.00000 0.00000 0.00021 0.00021 -3.07347 D22 -3.05070 0.00000 0.00000 0.00018 0.00018 -3.05052 D23 0.08580 0.00000 0.00000 0.00023 0.00023 0.08603 D24 0.02708 0.00000 0.00000 0.00003 0.00003 0.02710 D25 -3.11140 0.00000 0.00000 0.00003 0.00003 -3.11137 D26 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D27 0.01140 0.00000 0.00000 0.00000 0.00000 0.01141 D28 0.41279 0.00000 0.00000 -0.00010 -0.00010 0.41270 D29 -3.09131 0.00000 0.00000 -0.00014 -0.00014 -3.09145 D30 -2.72381 0.00000 0.00000 -0.00014 -0.00014 -2.72396 D31 0.05527 0.00000 0.00000 -0.00019 -0.00019 0.05508 D32 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00052 D33 -3.12881 0.00000 0.00000 -0.00001 -0.00001 -3.12882 D34 3.13569 0.00000 0.00000 0.00004 0.00004 3.13572 D35 0.00738 0.00000 0.00000 0.00004 0.00004 0.00742 D36 -0.46922 0.00000 0.00000 -0.00002 -0.00002 -0.46924 D37 2.80841 0.00000 0.00000 -0.00002 -0.00002 2.80839 D38 3.04723 0.00000 0.00000 0.00002 0.00002 3.04726 D39 0.04167 0.00000 0.00000 0.00003 0.00003 0.04170 D40 -1.85582 0.00000 0.00000 -0.00005 -0.00005 -1.85587 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-6.436110D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0596 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.151 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6167 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2124 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4184 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2095 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9102 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5085 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3005 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6517 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2063 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3313 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4617 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.228 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.488 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9029 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8061 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3361 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4024 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4456 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.517 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4099 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.622 -DE/DX = 0.0 ! ! A29 A(2,17,15) 119.2195 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3298 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.0486 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -65.9744 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7278 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.8938 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 104.968 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2351 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 172.0544 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.2703 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0192 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6323 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3811 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.1017 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.885 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 68.4334 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -112.5532 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 51.4573 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) -68.5756 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.9755 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1833 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.1085 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.7924 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 4.9159 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.5513 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.2701 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5252 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.6534 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6513 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -177.1189 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.063 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 3.1668 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -0.0289 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) -179.2677 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 179.6616 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) 0.4229 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8841 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 160.9098 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.5936 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 2.3875 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) -106.3309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083171 -1.623683 1.163165 2 6 0 0.683144 -1.549369 0.007637 3 6 0 1.550587 -0.362238 -0.224705 4 6 0 1.053091 0.912870 0.358942 5 6 0 -0.179507 0.797014 1.165957 6 6 0 -0.522475 -0.415666 1.747677 7 1 0 3.050839 -1.409182 -1.326027 8 1 0 -0.461168 -2.574263 1.526065 9 1 0 0.874365 -2.434262 -0.602164 10 6 0 2.702159 -0.479262 -0.899568 11 6 0 1.666550 2.092756 0.183229 12 1 0 -0.590192 1.726985 1.563859 13 1 0 -1.231655 -0.449637 2.577315 14 1 0 2.570064 2.217421 -0.393841 15 16 0 -1.427788 0.384350 -0.727395 16 8 0 -2.776050 0.481918 -0.261928 17 8 0 -0.688606 -0.813542 -1.156306 18 1 0 3.379825 0.345445 -1.071515 19 1 0 1.313184 3.016468 0.615372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388526 0.000000 3 C 2.487286 1.488530 0.000000 4 C 2.893435 2.514537 1.487967 0.000000 5 C 2.422615 2.755246 2.504202 1.477834 0.000000 6 C 1.412073 2.401362 2.861946 2.485157 1.388027 7 H 4.008005 2.721083 2.135359 3.496004 4.638148 8 H 1.085440 2.159973 3.464882 3.976840 3.402134 9 H 2.165710 1.091539 2.212020 3.486970 3.831193 10 C 3.650018 2.458571 1.339870 2.498260 3.768191 11 C 4.222999 3.776638 2.491356 1.341394 2.460209 12 H 3.412419 3.844178 3.485218 2.194308 1.091712 13 H 2.167308 3.388084 3.949661 3.463765 2.157101 14 H 4.921179 4.232063 2.778953 2.137695 3.465640 15 S 3.068290 2.955600 3.111399 2.759387 2.305055 16 O 3.703518 4.020549 4.408375 3.903014 2.979963 17 O 2.530380 1.943682 2.466889 2.882704 2.871580 18 H 4.567669 3.467994 2.136356 2.789601 4.228361 19 H 4.876565 4.648995 3.489662 2.135071 2.730796 6 7 8 9 10 6 C 0.000000 7 H 4.816981 0.000000 8 H 2.170809 4.671834 0.000000 9 H 3.398183 2.512330 2.516468 0.000000 10 C 4.172555 1.080832 4.503261 2.692825 0.000000 11 C 3.678520 4.056807 5.302024 4.662434 2.976611 12 H 2.151587 5.607503 4.303349 4.914525 4.666430 13 H 1.091966 5.873378 2.492552 4.299203 5.250189 14 H 4.591628 3.775230 5.986204 4.955496 2.746872 15 S 2.754197 4.861401 3.842633 3.641450 4.222787 16 O 3.150043 6.217814 4.230348 4.684591 5.598324 17 O 2.935817 3.790388 3.216672 2.318767 3.416862 18 H 4.873919 1.803254 5.479539 3.771523 1.081175 19 H 4.053554 5.135645 5.935820 5.602268 4.055172 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538172 2.485206 0.000000 14 H 1.079300 3.749711 5.513078 0.000000 15 S 3.650043 2.784615 3.413958 4.410694 0.000000 16 O 4.746542 3.108323 3.363666 5.622305 1.429682 17 O 3.973372 3.723340 3.790416 4.515198 1.471495 18 H 2.750054 4.961339 5.933959 2.149244 4.820070 19 H 1.079286 2.487013 4.726448 1.799093 4.030384 16 17 18 19 16 O 0.000000 17 O 2.614489 0.000000 18 H 6.210383 4.231143 0.000000 19 H 4.890341 4.670651 3.775044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121464 -1.598679 1.186166 2 6 0 0.679735 -1.554076 0.052986 3 6 0 1.559983 -0.376473 -0.179681 4 6 0 1.051779 0.913792 0.359754 5 6 0 -0.205189 0.821871 1.131490 6 6 0 -0.571880 -0.375732 1.729741 7 1 0 3.087281 -1.454932 -1.211207 8 1 0 -0.515197 -2.539057 1.558786 9 1 0 0.884636 -2.453432 -0.530651 10 6 0 2.730760 -0.514003 -0.816563 11 6 0 1.676416 2.086591 0.176150 12 1 0 -0.622824 1.762484 1.495719 13 1 0 -1.305930 -0.387654 2.538083 14 1 0 2.597564 2.194029 -0.375965 15 16 0 -1.397931 0.372041 -0.789004 16 8 0 -2.759092 0.486265 -0.366885 17 8 0 -0.652418 -0.838616 -1.168237 18 1 0 3.417605 0.303504 -0.986458 19 1 0 1.315008 3.021462 0.576472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588081 0.9422532 0.8590318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10122 -0.27313 -0.14402 0.35313 0.16290 2 1PX -0.00171 -0.03621 -0.02180 -0.02675 0.07560 3 1PY 0.04798 -0.09255 -0.04755 0.08848 -0.04916 4 1PZ -0.02355 0.05760 0.00838 0.00737 -0.09755 5 2 C 1S 0.08925 -0.31021 -0.14157 0.10935 0.37108 6 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05112 7 1PY 0.03927 -0.09045 -0.02804 -0.04170 0.01022 8 1PZ 0.01721 -0.04569 -0.04842 0.11697 -0.00384 9 3 C 1S 0.07717 -0.33122 -0.20275 -0.31858 0.28879 10 1PX -0.03659 0.05967 -0.00520 -0.13757 0.07031 11 1PY 0.00483 -0.00399 -0.01203 -0.08999 -0.19272 12 1PZ 0.01454 -0.03318 -0.02214 0.06774 -0.07198 13 4 C 1S 0.09590 -0.31217 -0.20571 -0.29255 -0.33516 14 1PX -0.03572 0.02283 -0.00693 -0.14014 0.05900 15 1PY -0.02633 0.06634 0.01798 -0.06307 -0.17929 16 1PZ 0.00354 -0.00079 -0.00965 0.08623 -0.06568 17 5 C 1S 0.14402 -0.26340 -0.17426 0.14106 -0.34807 18 1PX -0.01457 -0.06249 -0.03114 -0.09305 -0.05650 19 1PY -0.04762 0.08562 0.03550 -0.13503 -0.03348 20 1PZ -0.03497 0.02213 -0.00340 0.08530 0.01380 21 6 C 1S 0.13046 -0.26547 -0.16748 0.38709 -0.13407 22 1PX 0.01133 -0.06620 -0.03451 0.02425 -0.00241 23 1PY 0.01379 0.00095 -0.01110 -0.04454 -0.13034 24 1PZ -0.05634 0.08340 0.03587 -0.05445 0.00743 25 7 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 26 8 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06585 27 9 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17206 28 10 C 1S 0.01832 -0.14986 -0.12291 -0.34720 0.30610 29 1PX -0.01550 0.07822 0.04868 0.08864 -0.09072 30 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 31 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03914 32 11 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33671 33 1PX -0.01406 0.03615 0.02340 0.02108 0.08534 34 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 35 1PZ 0.00298 -0.00848 -0.00912 0.00721 -0.03917 36 12 H 1S 0.04678 -0.07389 -0.06399 0.03668 -0.16196 37 13 H 1S 0.03843 -0.07347 -0.05426 0.14774 -0.05682 38 14 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 39 15 S 1S 0.60943 0.10618 0.10004 -0.04458 -0.02019 40 1PX -0.12717 -0.26907 0.26939 0.00179 -0.05263 41 1PY -0.16397 0.07768 -0.24163 0.01686 -0.02017 42 1PZ 0.06219 0.02621 -0.14681 0.04498 -0.02512 43 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 44 1D+1 -0.04295 -0.02580 0.00206 0.00744 -0.00662 45 1D-1 0.02214 -0.00052 0.02332 -0.00652 -0.00421 46 1D+2 0.03779 0.04198 -0.05626 -0.00152 0.00713 47 1D-2 -0.05142 0.00478 -0.04213 0.00734 -0.00320 48 16 O 1S 0.46272 0.40688 -0.38585 -0.02776 0.07631 49 1PX 0.25082 0.14055 -0.09902 -0.01003 0.00910 50 1PY -0.04850 -0.00708 -0.02095 0.00249 -0.00684 51 1PZ -0.07110 -0.05442 0.01866 0.01521 -0.01369 52 17 O 1S 0.38057 -0.21637 0.61728 -0.07581 0.03553 53 1PX -0.12130 -0.03939 -0.10596 0.01915 0.03750 54 1PY 0.16580 -0.03561 0.17024 -0.03688 -0.03340 55 1PZ 0.08653 -0.05816 0.03297 0.02403 0.02382 56 18 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25401 0.31615 -0.10319 0.12720 -0.23286 2 1PX -0.10199 -0.13683 0.08780 0.03482 0.00722 3 1PY 0.12112 0.02040 -0.09787 -0.09385 0.15079 4 1PZ 0.15136 0.15802 -0.14987 -0.04463 0.01537 5 2 C 1S -0.33719 -0.19081 0.25699 0.01061 0.12450 6 1PX 0.09979 -0.10036 0.00880 -0.02735 0.19029 7 1PY 0.07612 -0.08589 -0.18248 -0.07815 0.11420 8 1PZ -0.08854 0.09586 -0.09867 0.12713 -0.14078 9 3 C 1S 0.11432 -0.15251 -0.23521 -0.09449 0.19070 10 1PX 0.19107 0.21736 0.07345 0.05183 -0.08650 11 1PY 0.01450 0.05182 -0.27497 -0.00482 -0.16361 12 1PZ -0.09952 -0.09088 -0.11062 -0.01140 -0.00703 13 4 C 1S -0.13669 -0.13257 -0.22260 -0.01158 -0.20530 14 1PX -0.08548 0.19024 -0.12506 -0.08293 0.15204 15 1PY -0.14357 0.18824 0.25553 0.04219 -0.01517 16 1PZ 0.03764 -0.06497 0.12046 0.01197 -0.10742 17 5 C 1S 0.27440 -0.24973 0.27639 0.03125 -0.13711 18 1PX -0.11085 -0.08292 -0.11752 -0.00703 -0.19287 19 1PY -0.09736 -0.06290 0.14264 0.07563 -0.14519 20 1PZ 0.10494 0.08882 0.10142 -0.12675 0.12193 21 6 C 1S 0.29102 0.27480 -0.05393 -0.15730 0.20193 22 1PX -0.03889 -0.05561 -0.02952 0.02268 -0.10865 23 1PY 0.18127 -0.22788 0.22440 -0.04583 0.08966 24 1PZ 0.02153 0.06789 -0.00054 -0.07957 0.08438 25 7 H 1S 0.16220 0.12232 0.18649 0.08055 -0.14873 26 8 H 1S -0.12286 0.19089 -0.04571 0.08857 -0.18386 27 9 H 1S -0.14888 -0.08232 0.24117 -0.00358 0.06487 28 10 C 1S 0.36803 0.26026 0.17629 0.10778 -0.22133 29 1PX -0.01916 0.08248 0.11021 0.07725 -0.20029 30 1PY 0.00186 0.03998 -0.12431 -0.01262 -0.03574 31 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08850 32 11 C 1S -0.31826 0.32233 0.18888 -0.03281 0.23913 33 1PX 0.02456 0.07423 -0.01266 -0.03136 0.14367 34 1PY 0.02426 0.04529 0.17895 0.01054 0.16595 35 1PZ -0.00798 -0.03195 0.03871 0.00528 -0.06508 36 12 H 1S 0.11842 -0.10621 0.24488 0.03028 -0.06848 37 13 H 1S 0.15103 0.17471 -0.01380 -0.11609 0.17399 38 14 H 1S -0.12579 0.20263 0.08858 -0.02815 0.20767 39 15 S 1S 0.03619 -0.02964 -0.05052 0.48303 0.18342 40 1PX 0.03571 -0.03717 -0.00155 0.07596 0.00604 41 1PY 0.00525 -0.05084 0.02051 0.04411 0.00632 42 1PZ 0.02392 -0.05018 0.04850 0.00854 -0.00187 43 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 44 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 45 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 46 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 47 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 48 16 O 1S -0.07646 0.00482 0.03297 -0.46372 -0.18798 49 1PX 0.00414 -0.01110 -0.01151 0.22390 0.10927 50 1PY 0.00240 -0.01338 0.00990 -0.00805 -0.01131 51 1PZ 0.01258 -0.01124 0.02396 -0.05706 -0.02905 52 17 O 1S -0.03825 0.04950 0.10111 -0.46681 -0.17061 53 1PX -0.03850 -0.07467 0.06049 -0.15652 -0.00897 54 1PY 0.04800 0.00619 -0.09045 0.24144 0.09268 55 1PZ -0.03251 -0.03577 0.01852 0.06524 0.03340 56 18 H 1S 0.15700 0.17643 0.08390 0.07625 -0.19597 57 19 H 1S -0.14102 0.15068 0.19036 -0.00354 0.15956 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.05228 -0.06458 0.17649 0.04285 0.02842 2 1PX 0.12413 0.04549 0.05916 -0.27180 0.00264 3 1PY 0.30013 -0.15691 -0.19116 -0.01470 0.09607 4 1PZ -0.18094 -0.22289 -0.01407 0.05139 0.02313 5 2 C 1S -0.01957 0.09424 -0.12937 -0.10207 -0.04283 6 1PX -0.13306 -0.20465 -0.04225 -0.13318 -0.05153 7 1PY 0.20435 -0.23606 0.06842 0.13848 -0.00177 8 1PZ 0.13774 -0.01712 0.23057 -0.21469 -0.02401 9 3 C 1S -0.10337 -0.06989 0.18693 0.04998 0.00995 10 1PX -0.12876 0.01816 0.19211 -0.06235 0.10235 11 1PY 0.02651 0.31614 0.04837 0.01713 0.00392 12 1PZ 0.08540 0.01137 -0.01159 -0.18026 -0.00393 13 4 C 1S -0.09974 0.02630 -0.20385 -0.05281 -0.00964 14 1PX -0.05170 0.22609 -0.00369 -0.13467 0.01241 15 1PY -0.13610 -0.09887 -0.15462 -0.00288 -0.00247 16 1PZ 0.01241 -0.17701 0.01704 -0.14164 0.10041 17 5 C 1S -0.02102 0.01762 0.19871 -0.00594 0.02199 18 1PX 0.04026 -0.23081 -0.13738 -0.13695 0.08568 19 1PY -0.28381 -0.08689 0.15129 0.12917 -0.05507 20 1PZ -0.06884 0.11491 0.11212 -0.24816 0.05035 21 6 C 1S -0.03603 0.01090 -0.17095 -0.06869 0.00835 22 1PX 0.21681 -0.13294 0.10667 -0.15190 0.15645 23 1PY 0.05261 0.25668 0.10037 -0.18459 -0.02352 24 1PZ -0.29297 0.01509 -0.11508 -0.09946 -0.09064 25 7 H 1S 0.09853 -0.15639 -0.23348 -0.02043 -0.05794 26 8 H 1S -0.25815 -0.00501 0.17976 0.10781 -0.03732 27 9 H 1S -0.18364 0.15489 -0.20179 -0.06601 -0.01289 28 10 C 1S 0.08661 -0.01816 -0.04832 0.00248 0.00424 29 1PX 0.24744 0.10951 -0.25776 -0.10770 -0.07002 30 1PY 0.03875 0.31740 0.16771 0.01317 0.04037 31 1PZ -0.11408 -0.00909 0.20692 -0.04931 0.07089 32 11 C 1S 0.09136 -0.04693 0.03384 0.00580 -0.00102 33 1PX 0.17096 0.19048 0.18133 -0.03862 -0.00443 34 1PY 0.19107 -0.22790 0.26190 0.11641 0.03605 35 1PZ -0.06951 -0.16656 -0.04589 -0.06553 0.06936 36 12 H 1S -0.18851 0.03497 0.24721 0.05808 -0.03004 37 13 H 1S -0.25732 0.07061 -0.19348 -0.01352 -0.12134 38 14 H 1S 0.18205 0.12993 0.15268 0.01090 -0.02449 39 15 S 1S -0.04480 0.02689 -0.06441 0.04708 0.02764 40 1PX 0.04500 -0.01623 0.01316 0.13918 -0.32970 41 1PY -0.02536 0.01394 -0.03441 0.16470 0.18625 42 1PZ 0.08928 0.11881 -0.03178 0.37489 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0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.01775 32 11 C 1S 0.00000 1.12079 33 1PX 0.00000 0.00000 1.11312 34 1PY 0.00000 0.00000 0.00000 1.06566 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10121 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.82859 37 13 H 1S 0.00000 0.85344 38 14 H 1S 0.00000 0.00000 0.83810 39 15 S 1S 0.00000 0.00000 0.00000 1.87621 40 1PX 0.00000 0.00000 0.00000 0.00000 0.78379 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.86205 42 1PZ 0.00000 0.82473 43 1D 0 0.00000 0.00000 0.05996 44 1D+1 0.00000 0.00000 0.00000 0.09233 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03758 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10778 47 1D-2 0.00000 0.16573 48 16 O 1S 0.00000 0.00000 1.87575 49 1PX 0.00000 0.00000 0.00000 1.44270 50 1PY 0.00000 0.00000 0.00000 0.00000 1.66678 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.64346 52 17 O 1S 0.00000 1.88900 53 1PX 0.00000 0.00000 1.56521 54 1PY 0.00000 0.00000 0.00000 1.57740 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.59255 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83967 57 19 H 1S 0.00000 0.83867 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12407 3 1PY 1.06632 4 1PZ 1.05874 5 2 C 1S 1.12800 6 1PX 0.85589 7 1PY 0.99625 8 1PZ 0.89699 9 3 C 1S 1.10002 10 1PX 0.96570 11 1PY 0.96930 12 1PZ 0.97306 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93959 17 5 C 1S 1.12157 18 1PX 1.06007 19 1PY 1.07336 20 1PZ 1.09467 21 6 C 1S 1.11122 22 1PX 0.96947 23 1PY 0.95410 24 1PZ 0.96206 25 7 H 1S 0.84181 26 8 H 1S 0.82742 27 9 H 1S 0.85487 28 10 C 1S 1.12360 29 1PX 1.03871 30 1PY 1.14752 31 1PZ 1.01775 32 11 C 1S 1.12079 33 1PX 1.11312 34 1PY 1.06566 35 1PZ 1.10121 36 12 H 1S 0.82859 37 13 H 1S 0.85344 38 14 H 1S 0.83810 39 15 S 1S 1.87621 40 1PX 0.78379 41 1PY 0.86205 42 1PZ 0.82473 43 1D 0 0.05996 44 1D+1 0.09233 45 1D-1 0.03758 46 1D+2 0.10778 47 1D-2 0.16573 48 16 O 1S 1.87575 49 1PX 1.44270 50 1PY 1.66678 51 1PZ 1.64346 52 17 O 1S 1.88900 53 1PX 1.56521 54 1PY 1.57740 55 1PZ 1.59255 56 18 H 1S 0.83967 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008089 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900567 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996847 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327584 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400777 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828589 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810149 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628687 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624155 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C -0.353768 2 C 0.122872 3 C -0.008089 4 C 0.099433 5 C -0.349682 6 C 0.003153 7 H 0.158192 8 H 0.172581 9 H 0.145133 10 C -0.327584 11 C -0.400777 12 H 0.171411 13 H 0.146562 14 H 0.161896 15 S 1.189851 16 O -0.628687 17 O -0.624155 18 H 0.160330 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181187 2 C 0.268006 3 C -0.008089 4 C 0.099433 5 C -0.178271 6 C 0.149714 10 C -0.009062 11 C -0.077554 15 S 1.189851 16 O -0.628687 17 O -0.624155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4727 Y= 0.3390 Z= 0.0812 Tot= 2.4971 N-N= 3.477643119783D+02 E-N=-6.237562778673D+02 KE=-3.449013466482D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928021 2 O -1.109361 -1.039645 3 O -1.070086 -0.910570 4 O -1.018432 -1.022805 5 O -0.994986 -1.003379 6 O -0.902395 -0.909154 7 O -0.850856 -0.862412 8 O -0.774921 -0.775785 9 O -0.749835 -0.639447 10 O -0.719562 -0.713604 11 O -0.636352 -0.628317 12 O -0.612124 -0.580061 13 O -0.603501 -0.608310 14 O -0.586165 -0.493945 15 O -0.547640 -0.401878 16 O -0.543860 -0.468367 17 O -0.528224 -0.520672 18 O -0.521174 -0.435076 19 O -0.514935 -0.520564 20 O -0.494117 -0.478173 21 O -0.473590 -0.384957 22 O -0.457188 -0.441299 23 O -0.444289 -0.383675 24 O -0.437595 -0.394318 25 O -0.426626 -0.333386 26 O -0.405887 -0.387261 27 O -0.375551 -0.363657 28 O -0.350534 -0.278890 29 O -0.314145 -0.337438 30 V -0.032861 -0.297185 31 V -0.015023 -0.161501 32 V 0.014972 -0.156406 33 V 0.024362 -0.268629 34 V 0.047547 -0.207677 35 V 0.079101 -0.202452 36 V 0.097067 -0.080011 37 V 0.130780 -0.220406 38 V 0.134650 -0.223533 39 V 0.148245 -0.239205 40 V 0.163242 -0.183415 41 V 0.169335 -0.213332 42 V 0.184621 -0.243097 43 V 0.193209 -0.210248 44 V 0.202724 -0.185520 45 V 0.207499 -0.241326 46 V 0.209042 -0.240915 47 V 0.211132 -0.227795 48 V 0.215972 -0.239461 49 V 0.219400 -0.240657 50 V 0.221916 -0.234874 51 V 0.226230 -0.247095 52 V 0.233680 -0.249050 53 V 0.269962 -0.070479 54 V 0.280094 -0.125986 55 V 0.285780 -0.105897 56 V 0.291389 -0.109248 57 V 0.322453 -0.042690 Total kinetic energy from orbitals=-3.449013466482D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|DT2315|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.0831708888 ,-1.6236832229,1.1631646368|C,0.6831437603,-1.5493687827,0.0076370928| C,1.5505869649,-0.3622377944,-0.2247047247|C,1.0530906802,0.9128701069 ,0.3589415626|C,-0.1795066476,0.7970136802,1.1659567257|C,-0.522475171 7,-0.4156658647,1.7476774737|H,3.0508391526,-1.4091822667,-1.326027019 8|H,-0.4611677469,-2.5742630569,1.5260653581|H,0.8743650194,-2.4342615 087,-0.6021643136|C,2.7021590567,-0.4792617251,-0.8995676435|C,1.66654 97463,2.0927564665,0.183229105|H,-0.5901917777,1.7269847639,1.56385912 |H,-1.2316554689,-0.4496368445,2.5773149016|H,2.5700639415,2.217420680 9,-0.3938408709|S,-1.4277876708,0.3843497914,-0.7273949052|O,-2.776050 2812,0.4819178895,-0.2619284302|O,-0.6886058269,-0.8135419261,-1.15630 57787|H,3.3798253135,0.3454448974,-1.0715152849|H,1.3131838452,3.01646 77159,0.6153719951||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RM SD=4.407e-009|RMSF=1.348e-006|Dipole=0.9727359,0.1376865,0.0056148|PG= C01 [X(C8H8O2S1)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:18:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0831708888,-1.6236832229,1.1631646368 C,0,0.6831437603,-1.5493687827,0.0076370928 C,0,1.5505869649,-0.3622377944,-0.2247047247 C,0,1.0530906802,0.9128701069,0.3589415626 C,0,-0.1795066476,0.7970136802,1.1659567257 C,0,-0.5224751717,-0.4156658647,1.7476774737 H,0,3.0508391526,-1.4091822667,-1.3260270198 H,0,-0.4611677469,-2.5742630569,1.5260653581 H,0,0.8743650194,-2.4342615087,-0.6021643136 C,0,2.7021590567,-0.4792617251,-0.8995676435 C,0,1.6665497463,2.0927564665,0.183229105 H,0,-0.5901917777,1.7269847639,1.56385912 H,0,-1.2316554689,-0.4496368445,2.5773149016 H,0,2.5700639415,2.2174206809,-0.3938408709 S,0,-1.4277876708,0.3843497914,-0.7273949052 O,0,-2.7760502812,0.4819178895,-0.2619284302 O,0,-0.6886058269,-0.8135419261,-1.1563057787 H,0,3.3798253135,0.3454448974,-1.0715152849 H,0,1.3131838452,3.0164677159,0.6153719951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0596 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.151 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1633 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6167 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2124 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.4184 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2095 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.9102 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5085 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3005 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6517 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.0398 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2063 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3313 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4617 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.228 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.488 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9029 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8061 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3361 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.4024 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4456 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.517 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.4099 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.622 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.2195 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.3298 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.0486 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -65.9744 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -159.7278 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.8938 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 104.968 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2351 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 172.0544 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.2703 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 1.0192 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.6323 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 148.3811 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.1017 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.885 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 68.4334 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -112.5532 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 51.4573 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) -68.5756 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 173.9755 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 4.1833 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -176.1085 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -174.7924 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 4.9159 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.5513 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -178.2701 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5252 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.6534 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 23.6513 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -177.1189 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -156.063 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 3.1668 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -0.0289 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) -179.2677 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 179.6616 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) 0.4229 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -26.8841 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 160.9098 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 174.5936 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 2.3875 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) -106.3309 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083171 -1.623683 1.163165 2 6 0 0.683144 -1.549369 0.007637 3 6 0 1.550587 -0.362238 -0.224705 4 6 0 1.053091 0.912870 0.358942 5 6 0 -0.179507 0.797014 1.165957 6 6 0 -0.522475 -0.415666 1.747677 7 1 0 3.050839 -1.409182 -1.326027 8 1 0 -0.461168 -2.574263 1.526065 9 1 0 0.874365 -2.434262 -0.602164 10 6 0 2.702159 -0.479262 -0.899568 11 6 0 1.666550 2.092756 0.183229 12 1 0 -0.590192 1.726985 1.563859 13 1 0 -1.231655 -0.449637 2.577315 14 1 0 2.570064 2.217421 -0.393841 15 16 0 -1.427788 0.384350 -0.727395 16 8 0 -2.776050 0.481918 -0.261928 17 8 0 -0.688606 -0.813542 -1.156306 18 1 0 3.379825 0.345445 -1.071515 19 1 0 1.313184 3.016468 0.615372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388526 0.000000 3 C 2.487286 1.488530 0.000000 4 C 2.893435 2.514537 1.487967 0.000000 5 C 2.422615 2.755246 2.504202 1.477834 0.000000 6 C 1.412073 2.401362 2.861946 2.485157 1.388027 7 H 4.008005 2.721083 2.135359 3.496004 4.638148 8 H 1.085440 2.159973 3.464882 3.976840 3.402134 9 H 2.165710 1.091539 2.212020 3.486970 3.831193 10 C 3.650018 2.458571 1.339870 2.498260 3.768191 11 C 4.222999 3.776638 2.491356 1.341394 2.460209 12 H 3.412419 3.844178 3.485218 2.194308 1.091712 13 H 2.167308 3.388084 3.949661 3.463765 2.157101 14 H 4.921179 4.232063 2.778953 2.137695 3.465640 15 S 3.068290 2.955600 3.111399 2.759387 2.305055 16 O 3.703518 4.020549 4.408375 3.903014 2.979963 17 O 2.530380 1.943682 2.466889 2.882704 2.871580 18 H 4.567669 3.467994 2.136356 2.789601 4.228361 19 H 4.876565 4.648995 3.489662 2.135071 2.730796 6 7 8 9 10 6 C 0.000000 7 H 4.816981 0.000000 8 H 2.170809 4.671834 0.000000 9 H 3.398183 2.512330 2.516468 0.000000 10 C 4.172555 1.080832 4.503261 2.692825 0.000000 11 C 3.678520 4.056807 5.302024 4.662434 2.976611 12 H 2.151587 5.607503 4.303349 4.914525 4.666430 13 H 1.091966 5.873378 2.492552 4.299203 5.250189 14 H 4.591628 3.775230 5.986204 4.955496 2.746872 15 S 2.754197 4.861401 3.842633 3.641450 4.222787 16 O 3.150043 6.217814 4.230348 4.684591 5.598324 17 O 2.935817 3.790388 3.216672 2.318767 3.416862 18 H 4.873919 1.803254 5.479539 3.771523 1.081175 19 H 4.053554 5.135645 5.935820 5.602268 4.055172 11 12 13 14 15 11 C 0.000000 12 H 2.670732 0.000000 13 H 4.538172 2.485206 0.000000 14 H 1.079300 3.749711 5.513078 0.000000 15 S 3.650043 2.784615 3.413958 4.410694 0.000000 16 O 4.746542 3.108323 3.363666 5.622305 1.429682 17 O 3.973372 3.723340 3.790416 4.515198 1.471495 18 H 2.750054 4.961339 5.933959 2.149244 4.820070 19 H 1.079286 2.487013 4.726448 1.799093 4.030384 16 17 18 19 16 O 0.000000 17 O 2.614489 0.000000 18 H 6.210383 4.231143 0.000000 19 H 4.890341 4.670651 3.775044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121464 -1.598679 1.186166 2 6 0 0.679735 -1.554076 0.052986 3 6 0 1.559983 -0.376473 -0.179681 4 6 0 1.051779 0.913792 0.359754 5 6 0 -0.205189 0.821871 1.131490 6 6 0 -0.571880 -0.375732 1.729741 7 1 0 3.087281 -1.454932 -1.211207 8 1 0 -0.515197 -2.539057 1.558786 9 1 0 0.884636 -2.453432 -0.530651 10 6 0 2.730760 -0.514003 -0.816563 11 6 0 1.676416 2.086591 0.176150 12 1 0 -0.622824 1.762484 1.495719 13 1 0 -1.305930 -0.387654 2.538083 14 1 0 2.597564 2.194029 -0.375965 15 16 0 -1.397931 0.372041 -0.789004 16 8 0 -2.759092 0.486265 -0.366885 17 8 0 -0.652418 -0.838616 -1.168237 18 1 0 3.417605 0.303504 -0.986458 19 1 0 1.315008 3.021462 0.576472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588081 0.9422532 0.8590318 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.229532904944 -3.021066349074 2.241528970684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.284512752755 -2.936777614856 0.100129680012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.947941072065 -0.711430124221 -0.339547572024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.987573469295 1.726817176101 0.679837031006 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.387750610651 1.553110308542 2.138205912951 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.080697011617 -0.710030219246 3.268736091102 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.834115514254 -2.749422938712 -2.288850425791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.973581152969 -4.798121481739 2.945678473145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.671719916762 -4.636314632645 -1.002784631405 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.160388971308 -0.971325600275 -1.543081106913 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 3.167966827434 3.943085360367 0.332875783372 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.176966508475 3.330611295648 2.826499386872 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.467850691513 -0.732560477947 4.796281655013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 4.908685349520 4.146113013491 -0.710470919467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.641707298286 0.703056046597 -1.491001326766 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.213928623066 0.918907975213 -0.693311823517 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -1.232891726413 -1.584754847349 -2.207648251307 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.458337480930 0.573540016578 -1.864134536311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.485004266012 5.709735812838 1.089374083656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7643119783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3\TS\Exercise 3\extra DA\endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061522968E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10122 -0.27313 -0.14402 0.35313 0.16290 2 1PX -0.00171 -0.03621 -0.02180 -0.02675 0.07560 3 1PY 0.04798 -0.09255 -0.04755 0.08848 -0.04916 4 1PZ -0.02355 0.05760 0.00838 0.00737 -0.09755 5 2 C 1S 0.08925 -0.31021 -0.14157 0.10935 0.37108 6 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05112 7 1PY 0.03927 -0.09045 -0.02804 -0.04170 0.01022 8 1PZ 0.01721 -0.04569 -0.04842 0.11697 -0.00384 9 3 C 1S 0.07717 -0.33122 -0.20275 -0.31858 0.28879 10 1PX -0.03659 0.05967 -0.00520 -0.13757 0.07031 11 1PY 0.00483 -0.00399 -0.01203 -0.08999 -0.19272 12 1PZ 0.01454 -0.03318 -0.02214 0.06774 -0.07198 13 4 C 1S 0.09590 -0.31217 -0.20571 -0.29255 -0.33516 14 1PX -0.03572 0.02283 -0.00693 -0.14014 0.05900 15 1PY -0.02633 0.06634 0.01798 -0.06307 -0.17929 16 1PZ 0.00354 -0.00079 -0.00965 0.08623 -0.06568 17 5 C 1S 0.14402 -0.26340 -0.17426 0.14106 -0.34807 18 1PX -0.01457 -0.06249 -0.03114 -0.09305 -0.05650 19 1PY -0.04762 0.08562 0.03550 -0.13503 -0.03348 20 1PZ -0.03497 0.02213 -0.00340 0.08530 0.01380 21 6 C 1S 0.13046 -0.26547 -0.16748 0.38709 -0.13407 22 1PX 0.01133 -0.06620 -0.03451 0.02425 -0.00241 23 1PY 0.01379 0.00095 -0.01110 -0.04454 -0.13034 24 1PZ -0.05634 0.08340 0.03587 -0.05445 0.00743 25 7 H 1S 0.00530 -0.04993 -0.04145 -0.11961 0.14042 26 8 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06585 27 9 H 1S 0.02157 -0.09746 -0.04473 0.02227 0.17206 28 10 C 1S 0.01832 -0.14986 -0.12291 -0.34720 0.30610 29 1PX -0.01550 0.07822 0.04868 0.08864 -0.09072 30 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 31 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03914 32 11 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33671 33 1PX -0.01406 0.03615 0.02340 0.02108 0.08534 34 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 35 1PZ 0.00298 -0.00848 -0.00912 0.00721 -0.03917 36 12 H 1S 0.04678 -0.07389 -0.06399 0.03668 -0.16196 37 13 H 1S 0.03843 -0.07347 -0.05426 0.14774 -0.05682 38 14 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 39 15 S 1S 0.60943 0.10618 0.10004 -0.04458 -0.02019 40 1PX -0.12717 -0.26907 0.26939 0.00179 -0.05263 41 1PY -0.16397 0.07768 -0.24163 0.01686 -0.02017 42 1PZ 0.06219 0.02621 -0.14681 0.04498 -0.02512 43 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 44 1D+1 -0.04295 -0.02580 0.00206 0.00744 -0.00662 45 1D-1 0.02214 -0.00052 0.02332 -0.00652 -0.00421 46 1D+2 0.03779 0.04198 -0.05626 -0.00152 0.00713 47 1D-2 -0.05142 0.00478 -0.04213 0.00734 -0.00320 48 16 O 1S 0.46272 0.40688 -0.38585 -0.02776 0.07631 49 1PX 0.25082 0.14055 -0.09902 -0.01003 0.00910 50 1PY -0.04850 -0.00708 -0.02095 0.00249 -0.00684 51 1PZ -0.07110 -0.05442 0.01866 0.01521 -0.01369 52 17 O 1S 0.38057 -0.21637 0.61728 -0.07581 0.03553 53 1PX -0.12130 -0.03939 -0.10596 0.01915 0.03750 54 1PY 0.16580 -0.03561 0.17024 -0.03688 -0.03340 55 1PZ 0.08653 -0.05816 0.03297 0.02403 0.02382 56 18 H 1S 0.00558 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25401 0.31615 -0.10319 0.12720 -0.23286 2 1PX -0.10199 -0.13683 0.08780 0.03482 0.00722 3 1PY 0.12112 0.02040 -0.09787 -0.09385 0.15079 4 1PZ 0.15136 0.15802 -0.14987 -0.04463 0.01537 5 2 C 1S -0.33719 -0.19081 0.25699 0.01061 0.12450 6 1PX 0.09979 -0.10036 0.00880 -0.02735 0.19029 7 1PY 0.07612 -0.08589 -0.18248 -0.07815 0.11420 8 1PZ -0.08854 0.09586 -0.09867 0.12713 -0.14078 9 3 C 1S 0.11432 -0.15251 -0.23521 -0.09449 0.19070 10 1PX 0.19107 0.21736 0.07345 0.05183 -0.08650 11 1PY 0.01450 0.05182 -0.27497 -0.00482 -0.16361 12 1PZ -0.09952 -0.09088 -0.11062 -0.01140 -0.00703 13 4 C 1S -0.13669 -0.13257 -0.22260 -0.01158 -0.20530 14 1PX -0.08548 0.19024 -0.12506 -0.08293 0.15204 15 1PY -0.14357 0.18824 0.25553 0.04219 -0.01517 16 1PZ 0.03764 -0.06497 0.12046 0.01197 -0.10742 17 5 C 1S 0.27440 -0.24973 0.27639 0.03125 -0.13711 18 1PX -0.11085 -0.08292 -0.11752 -0.00703 -0.19287 19 1PY -0.09736 -0.06290 0.14264 0.07563 -0.14519 20 1PZ 0.10494 0.08882 0.10142 -0.12675 0.12193 21 6 C 1S 0.29102 0.27480 -0.05393 -0.15730 0.20193 22 1PX -0.03889 -0.05561 -0.02952 0.02268 -0.10865 23 1PY 0.18127 -0.22788 0.22440 -0.04583 0.08966 24 1PZ 0.02153 0.06789 -0.00054 -0.07957 0.08438 25 7 H 1S 0.16220 0.12232 0.18649 0.08055 -0.14873 26 8 H 1S -0.12286 0.19089 -0.04571 0.08857 -0.18386 27 9 H 1S -0.14888 -0.08232 0.24117 -0.00358 0.06487 28 10 C 1S 0.36803 0.26026 0.17629 0.10778 -0.22133 29 1PX -0.01916 0.08248 0.11021 0.07725 -0.20029 30 1PY 0.00186 0.03998 -0.12431 -0.01262 -0.03574 31 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08850 32 11 C 1S -0.31826 0.32233 0.18888 -0.03281 0.23913 33 1PX 0.02456 0.07423 -0.01266 -0.03136 0.14367 34 1PY 0.02426 0.04529 0.17895 0.01054 0.16595 35 1PZ -0.00798 -0.03195 0.03871 0.00528 -0.06508 36 12 H 1S 0.11842 -0.10621 0.24488 0.03028 -0.06848 37 13 H 1S 0.15103 0.17471 -0.01380 -0.11609 0.17399 38 14 H 1S -0.12579 0.20263 0.08858 -0.02815 0.20767 39 15 S 1S 0.03619 -0.02964 -0.05052 0.48303 0.18342 40 1PX 0.03571 -0.03717 -0.00155 0.07596 0.00604 41 1PY 0.00525 -0.05084 0.02051 0.04411 0.00632 42 1PZ 0.02392 -0.05018 0.04850 0.00854 -0.00187 43 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 44 1D+1 0.00346 -0.00692 0.00344 0.00859 -0.00190 45 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 46 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 47 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 48 16 O 1S -0.07646 0.00482 0.03297 -0.46372 -0.18798 49 1PX 0.00414 -0.01110 -0.01151 0.22390 0.10927 50 1PY 0.00240 -0.01338 0.00990 -0.00805 -0.01131 51 1PZ 0.01258 -0.01124 0.02396 -0.05706 -0.02905 52 17 O 1S -0.03825 0.04950 0.10111 -0.46681 -0.17061 53 1PX -0.03850 -0.07467 0.06049 -0.15652 -0.00897 54 1PY 0.04800 0.00619 -0.09045 0.24144 0.09268 55 1PZ -0.03251 -0.03577 0.01852 0.06524 0.03340 56 18 H 1S 0.15700 0.17643 0.08390 0.07625 -0.19597 57 19 H 1S -0.14102 0.15068 0.19036 -0.00354 0.15956 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.05228 -0.06458 0.17649 0.04285 0.02842 2 1PX 0.12413 0.04549 0.05916 -0.27180 0.00264 3 1PY 0.30013 -0.15691 -0.19116 -0.01470 0.09607 4 1PZ -0.18094 -0.22289 -0.01407 0.05139 0.02313 5 2 C 1S -0.01957 0.09424 -0.12937 -0.10207 -0.04283 6 1PX -0.13306 -0.20465 -0.04225 -0.13318 -0.05153 7 1PY 0.20435 -0.23606 0.06842 0.13848 -0.00177 8 1PZ 0.13774 -0.01712 0.23057 -0.21469 -0.02401 9 3 C 1S -0.10337 -0.06989 0.18693 0.04998 0.00995 10 1PX -0.12876 0.01816 0.19211 -0.06235 0.10235 11 1PY 0.02651 0.31614 0.04837 0.01713 0.00392 12 1PZ 0.08540 0.01137 -0.01159 -0.18026 -0.00393 13 4 C 1S -0.09974 0.02630 -0.20385 -0.05281 -0.00964 14 1PX -0.05170 0.22609 -0.00369 -0.13467 0.01241 15 1PY -0.13610 -0.09887 -0.15462 -0.00288 -0.00247 16 1PZ 0.01241 -0.17701 0.01704 -0.14164 0.10041 17 5 C 1S -0.02102 0.01762 0.19871 -0.00594 0.02199 18 1PX 0.04026 -0.23081 -0.13738 -0.13695 0.08568 19 1PY -0.28381 -0.08689 0.15129 0.12917 -0.05507 20 1PZ -0.06884 0.11491 0.11212 -0.24816 0.05035 21 6 C 1S -0.03603 0.01090 -0.17095 -0.06869 0.00835 22 1PX 0.21681 -0.13294 0.10667 -0.15190 0.15645 23 1PY 0.05261 0.25668 0.10037 -0.18459 -0.02352 24 1PZ -0.29297 0.01509 -0.11508 -0.09946 -0.09064 25 7 H 1S 0.09853 -0.15639 -0.23348 -0.02043 -0.05794 26 8 H 1S -0.25815 -0.00501 0.17976 0.10781 -0.03732 27 9 H 1S -0.18364 0.15489 -0.20179 -0.06601 -0.01289 28 10 C 1S 0.08661 -0.01816 -0.04832 0.00248 0.00424 29 1PX 0.24744 0.10951 -0.25776 -0.10770 -0.07002 30 1PY 0.03875 0.31740 0.16771 0.01317 0.04037 31 1PZ -0.11408 -0.00909 0.20692 -0.04931 0.07089 32 11 C 1S 0.09136 -0.04693 0.03384 0.00580 -0.00102 33 1PX 0.17096 0.19048 0.18133 -0.03862 -0.00443 34 1PY 0.19107 -0.22790 0.26190 0.11641 0.03605 35 1PZ -0.06951 -0.16656 -0.04589 -0.06553 0.06936 36 12 H 1S -0.18851 0.03497 0.24721 0.05808 -0.03004 37 13 H 1S -0.25732 0.07061 -0.19348 -0.01352 -0.12134 38 14 H 1S 0.18205 0.12993 0.15268 0.01090 -0.02449 39 15 S 1S -0.04480 0.02689 -0.06441 0.04708 0.02764 40 1PX 0.04500 -0.01623 0.01316 0.13918 -0.32970 41 1PY -0.02536 0.01394 -0.03441 0.16470 0.18625 42 1PZ 0.08928 0.11881 -0.03178 0.37489 -0.03903 43 1D 0 -0.00048 0.00586 0.00422 0.01050 -0.00125 44 1D+1 0.00697 0.00233 -0.00041 -0.00455 -0.00196 45 1D-1 -0.01288 -0.01429 0.01518 -0.03003 -0.01069 46 1D+2 0.00107 0.00135 -0.01899 0.02439 0.05890 47 1D-2 -0.00368 0.00881 -0.00337 -0.00579 0.03261 48 16 O 1S 0.05702 -0.07681 0.07429 -0.02912 -0.33212 49 1PX -0.03922 0.09272 -0.09429 0.14362 0.45356 50 1PY -0.01047 -0.00732 -0.00010 0.10519 0.06827 51 1PZ 0.05968 0.04835 0.02199 0.25000 -0.28066 52 17 O 1S -0.02231 0.02096 0.01656 0.08213 0.25920 53 1PX 0.04840 0.04884 -0.10780 0.35966 0.10643 54 1PY 0.00072 -0.11719 0.04661 -0.12871 -0.44956 55 1PZ 0.12385 0.10716 -0.06732 0.28538 -0.21353 56 18 H 1S 0.18337 0.20043 -0.06813 -0.03353 -0.01870 57 19 H 1S 0.09571 -0.22942 0.12368 0.06460 0.03878 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 1 1 C 1S 0.00161 0.04564 0.04401 -0.04626 -0.00805 2 1PX 0.01797 0.18591 0.02101 0.06422 0.13068 3 1PY 0.16145 0.18994 0.10878 0.18228 -0.31297 4 1PZ -0.15013 -0.16341 -0.00473 -0.10075 -0.19563 5 2 C 1S -0.02771 0.05373 -0.02171 0.08925 -0.05843 6 1PX -0.11914 -0.07944 -0.02067 -0.07230 -0.14877 7 1PY -0.04979 0.35219 -0.11323 -0.08446 0.02900 8 1PZ 0.06484 0.27603 -0.00853 -0.00065 0.21462 9 3 C 1S -0.02460 0.02876 -0.07792 -0.00652 0.04391 10 1PX 0.28652 -0.10853 0.15773 0.12177 0.02606 11 1PY -0.06487 -0.10044 -0.03854 0.05880 0.11788 12 1PZ -0.11772 0.08710 -0.18288 -0.08083 0.07484 13 4 C 1S -0.01059 -0.04800 -0.03313 -0.04107 0.04610 14 1PX 0.12799 0.17911 0.06585 -0.10305 0.08191 15 1PY 0.27213 0.16227 0.21253 0.05917 -0.08447 16 1PZ 0.01756 -0.09126 -0.10241 0.04508 -0.01964 17 5 C 1S -0.03439 -0.06152 0.02826 -0.07225 -0.08707 18 1PX -0.07740 -0.21601 -0.10961 0.07344 -0.03747 19 1PY -0.09728 0.37084 -0.15702 0.03658 -0.28052 20 1PZ 0.03841 0.14280 0.00401 -0.05822 0.05391 21 6 C 1S 0.01960 -0.02959 0.03580 0.06212 0.00076 22 1PX 0.05699 -0.10386 0.16384 -0.04347 -0.13687 23 1PY 0.02882 -0.10248 0.04090 -0.09810 0.33607 24 1PZ -0.18674 0.13972 -0.23070 0.07257 0.11166 25 7 H 1S -0.05178 0.04938 -0.01140 -0.33563 0.15498 26 8 H 1S -0.13704 -0.17904 -0.05163 -0.18174 0.11094 27 9 H 1S -0.02998 -0.30707 0.05816 0.08032 -0.16101 28 10 C 1S 0.00956 0.01146 -0.00634 0.03471 0.03104 29 1PX -0.26267 0.11228 -0.19401 -0.02283 -0.02244 30 1PY -0.07605 -0.02649 -0.07406 0.50514 -0.22502 31 1PZ 0.14352 -0.03230 0.02709 0.10725 0.00592 32 11 C 1S 0.00806 -0.01150 0.02047 -0.03596 0.02598 33 1PX -0.20069 -0.08108 -0.00470 -0.29587 -0.23050 34 1PY -0.20169 -0.20162 -0.24702 0.21330 0.16061 35 1PZ 0.11675 0.00766 -0.10493 0.20593 0.20223 36 12 H 1S -0.05107 0.28634 -0.05472 -0.04175 -0.19690 37 13 H 1S -0.11857 0.11306 -0.19426 0.09816 0.13395 38 14 H 1S -0.18194 -0.07462 0.01970 -0.23977 -0.20810 39 15 S 1S -0.08384 0.00284 0.10271 0.04549 0.01760 40 1PX -0.05166 -0.02271 0.18424 0.07601 0.04468 41 1PY -0.26134 0.09151 0.29525 0.06934 0.12616 42 1PZ 0.22079 -0.02566 -0.15111 -0.07979 0.05250 43 1D 0 0.00458 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0.11620 -0.11216 0.18790 -0.07712 8 1PZ 0.00996 -0.09077 -0.12434 0.14979 0.00322 9 3 C 1S -0.04077 -0.11541 0.00372 -0.02934 0.15429 10 1PX -0.08771 -0.04290 0.02687 0.14152 0.09090 11 1PY -0.13236 0.15246 -0.04882 -0.09683 0.09987 12 1PZ 0.02024 0.06844 -0.01343 -0.10232 -0.02902 13 4 C 1S 0.06420 -0.17786 0.00927 0.08709 0.03148 14 1PX 0.01091 0.03968 0.09144 0.06768 -0.13639 15 1PY 0.01234 -0.07198 0.03378 -0.06063 0.18634 16 1PZ 0.00411 -0.04014 -0.05173 -0.05273 0.11846 17 5 C 1S 0.00275 0.18732 -0.13625 0.14448 -0.15527 18 1PX 0.00163 0.05766 0.15681 -0.09271 -0.03435 19 1PY 0.01850 0.10411 -0.26244 0.20723 -0.13047 20 1PZ -0.01266 -0.01610 -0.13602 0.08574 -0.00045 21 6 C 1S 0.20683 0.20430 -0.00299 0.02032 -0.07080 22 1PX -0.16371 -0.20998 -0.17330 0.12956 0.04086 23 1PY -0.03248 -0.06874 0.12296 -0.09545 0.03815 24 1PZ 0.18541 0.22362 0.18940 -0.14103 -0.03691 25 7 H 1S 0.28231 -0.20542 0.38951 0.38592 0.07557 26 8 H 1S -0.04166 0.03463 0.02631 -0.18763 0.08507 27 9 H 1S 0.27307 0.06410 -0.15819 0.20807 -0.10966 28 10 C 1S 0.04394 -0.03498 -0.27803 -0.35871 -0.26425 29 1PX 0.01343 -0.23395 -0.12484 -0.09748 -0.03704 30 1PY 0.36458 -0.36747 0.16105 0.12245 -0.14587 31 1PZ 0.07466 0.03396 0.09793 0.08133 -0.01273 32 11 C 1S 0.01725 0.00296 -0.10054 -0.20400 -0.20804 33 1PX 0.25692 -0.08644 -0.18863 -0.12394 0.29591 34 1PY -0.07632 -0.14622 0.12831 -0.02608 -0.25756 35 1PZ -0.17755 0.02754 0.13991 0.07006 -0.23514 36 12 H 1S -0.00846 -0.19413 0.38897 -0.31464 0.17757 37 13 H 1S -0.35674 -0.39871 -0.21247 0.14594 0.08601 38 14 H 1S -0.29942 0.05864 0.26809 0.25399 -0.20054 39 15 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 40 1PX 0.00026 -0.00254 -0.00198 0.00053 0.00239 41 1PY -0.00326 -0.00200 0.00224 -0.00295 0.00100 42 1PZ -0.00458 -0.00735 0.00353 -0.00395 0.00585 43 1D 0 -0.00174 -0.00153 -0.00610 0.00530 -0.00058 44 1D+1 0.00304 0.00446 0.00386 -0.00268 -0.00486 45 1D-1 -0.00505 0.00529 -0.00065 0.00305 -0.00163 46 1D+2 0.00201 -0.00060 -0.00083 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1PZ 0.08454 0.01656 -0.01692 0.00583 -0.01472 9 3 C 1S 0.05599 -0.01204 0.00166 0.00234 -0.00069 10 1PX 0.02169 0.12880 0.00354 0.00054 0.00042 11 1PY -0.10264 0.02361 -0.00278 -0.00124 0.00042 12 1PZ -0.04511 -0.06616 0.00236 -0.00118 -0.00026 13 4 C 1S 0.05476 -0.02630 0.00182 0.00406 0.00091 14 1PX 0.03722 -0.13241 -0.00054 -0.00023 -0.00721 15 1PY -0.00477 -0.18001 -0.00078 0.00239 -0.00230 16 1PZ -0.03265 0.05182 0.00054 0.00526 -0.00381 17 5 C 1S 0.16775 -0.09327 -0.00056 -0.01602 -0.02206 18 1PX -0.07167 -0.02393 0.00105 0.01320 0.02568 19 1PY 0.02266 0.04780 -0.00434 -0.00153 0.01266 20 1PZ 0.10133 0.00158 0.00488 0.03220 0.02590 21 6 C 1S -0.02495 0.03214 -0.00149 0.00116 0.00573 22 1PX -0.02907 0.04110 -0.00258 -0.00650 -0.00021 23 1PY -0.20449 0.04918 -0.00205 -0.00056 0.00604 24 1PZ 0.02821 -0.04994 -0.00219 -0.01370 -0.00004 25 7 H 1S 0.12949 0.15885 0.00070 0.00026 0.00058 26 8 H 1S 0.65575 -0.10203 0.00196 0.00234 -0.00439 27 9 H 1S -0.01857 0.00689 -0.00199 0.00115 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O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.64346 52 17 O 1S 0.00000 1.88900 53 1PX 0.00000 0.00000 1.56521 54 1PY 0.00000 0.00000 0.00000 1.57740 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.59255 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83967 57 19 H 1S 0.00000 0.83867 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12407 3 1PY 1.06632 4 1PZ 1.05874 5 2 C 1S 1.12800 6 1PX 0.85589 7 1PY 0.99625 8 1PZ 0.89699 9 3 C 1S 1.10002 10 1PX 0.96570 11 1PY 0.96930 12 1PZ 0.97306 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93959 17 5 C 1S 1.12157 18 1PX 1.06007 19 1PY 1.07336 20 1PZ 1.09467 21 6 C 1S 1.11122 22 1PX 0.96947 23 1PY 0.95410 24 1PZ 0.96206 25 7 H 1S 0.84181 26 8 H 1S 0.82742 27 9 H 1S 0.85487 28 10 C 1S 1.12360 29 1PX 1.03871 30 1PY 1.14752 31 1PZ 1.01775 32 11 C 1S 1.12079 33 1PX 1.11312 34 1PY 1.06566 35 1PZ 1.10121 36 12 H 1S 0.82859 37 13 H 1S 0.85344 38 14 H 1S 0.83810 39 15 S 1S 1.87621 40 1PX 0.78379 41 1PY 0.86205 42 1PZ 0.82473 43 1D 0 0.05996 44 1D+1 0.09233 45 1D-1 0.03758 46 1D+2 0.10778 47 1D-2 0.16573 48 16 O 1S 1.87575 49 1PX 1.44270 50 1PY 1.66678 51 1PZ 1.64346 52 17 O 1S 1.88900 53 1PX 1.56521 54 1PY 1.57740 55 1PZ 1.59255 56 18 H 1S 0.83967 57 19 H 1S 0.83867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008089 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900567 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996847 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827419 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327584 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400777 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828589 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838104 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810149 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628687 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624155 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839670 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C -0.353768 2 C 0.122872 3 C -0.008089 4 C 0.099433 5 C -0.349682 6 C 0.003153 7 H 0.158192 8 H 0.172581 9 H 0.145133 10 C -0.327584 11 C -0.400777 12 H 0.171411 13 H 0.146562 14 H 0.161896 15 S 1.189851 16 O -0.628687 17 O -0.624155 18 H 0.160330 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181187 2 C 0.268006 3 C -0.008089 4 C 0.099433 5 C -0.178271 6 C 0.149714 10 C -0.009062 11 C -0.077554 15 S 1.189851 16 O -0.628687 17 O -0.624155 APT charges: 1 1 C -0.744521 2 C 0.339089 3 C -0.023540 4 C 0.219186 5 C -0.612408 6 C 0.309535 7 H 0.215830 8 H 0.217047 9 H 0.145205 10 C -0.397924 11 C -0.519304 12 H 0.185961 13 H 0.163259 14 H 0.170380 15 S 1.275775 16 O -0.762020 17 O -0.566529 18 H 0.166713 19 H 0.218239 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527474 2 C 0.484293 3 C -0.023540 4 C 0.219186 5 C -0.426447 6 C 0.472794 10 C -0.015381 11 C -0.130685 15 S 1.275775 16 O -0.762020 17 O -0.566529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4727 Y= 0.3390 Z= 0.0812 Tot= 2.4971 N-N= 3.477643119783D+02 E-N=-6.237562778691D+02 KE=-3.449013466469D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928021 2 O -1.109361 -1.039645 3 O -1.070086 -0.910570 4 O -1.018432 -1.022805 5 O -0.994986 -1.003379 6 O -0.902395 -0.909154 7 O -0.850856 -0.862412 8 O -0.774921 -0.775785 9 O -0.749835 -0.639447 10 O -0.719562 -0.713604 11 O -0.636352 -0.628317 12 O -0.612124 -0.580061 13 O -0.603501 -0.608310 14 O -0.586165 -0.493945 15 O -0.547640 -0.401878 16 O -0.543860 -0.468367 17 O -0.528224 -0.520672 18 O -0.521174 -0.435076 19 O -0.514935 -0.520564 20 O -0.494117 -0.478173 21 O -0.473590 -0.384957 22 O -0.457188 -0.441299 23 O -0.444289 -0.383675 24 O -0.437595 -0.394318 25 O -0.426626 -0.333386 26 O -0.405887 -0.387261 27 O -0.375551 -0.363657 28 O -0.350534 -0.278890 29 O -0.314145 -0.337438 30 V -0.032861 -0.297185 31 V -0.015023 -0.161501 32 V 0.014972 -0.156406 33 V 0.024362 -0.268629 34 V 0.047547 -0.207677 35 V 0.079101 -0.202452 36 V 0.097067 -0.080011 37 V 0.130780 -0.220406 38 V 0.134650 -0.223533 39 V 0.148245 -0.239205 40 V 0.163242 -0.183415 41 V 0.169335 -0.213332 42 V 0.184621 -0.243097 43 V 0.193209 -0.210248 44 V 0.202724 -0.185520 45 V 0.207499 -0.241326 46 V 0.209042 -0.240915 47 V 0.211132 -0.227795 48 V 0.215972 -0.239461 49 V 0.219400 -0.240657 50 V 0.221916 -0.234874 51 V 0.226230 -0.247095 52 V 0.233680 -0.249050 53 V 0.269962 -0.070479 54 V 0.280094 -0.125986 55 V 0.285780 -0.105897 56 V 0.291389 -0.109248 57 V 0.322453 -0.042690 Total kinetic energy from orbitals=-3.449013466469D+01 Exact polarizability: 120.735 -11.408 119.327 -18.431 3.486 76.850 Approx polarizability: 95.245 -15.573 98.094 -20.920 3.372 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5369 -1.1965 -0.8480 -0.1950 0.3066 0.4981 Low frequencies --- 1.6397 57.3945 91.8965 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2491841 41.3792735 34.4271939 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5369 57.3945 91.8965 Red. masses -- 9.1989 3.7856 7.4140 Frc consts -- 1.1148 0.0073 0.0369 IR Inten -- 35.5304 0.1062 6.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.06 2 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 -0.03 0.05 -0.01 3 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 4 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 5 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 6 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.06 0.15 -0.10 7 1 0.04 0.02 0.03 0.21 -0.08 0.34 0.01 -0.12 0.08 8 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.07 9 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 -0.07 0.03 0.00 10 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 11 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.25 -0.04 0.13 12 1 0.11 0.04 0.14 0.07 -0.05 0.09 0.06 0.15 -0.15 13 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 -0.10 0.20 -0.13 14 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 0.33 -0.12 0.24 15 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 -0.11 0.01 0.00 16 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 -0.09 -0.41 0.20 17 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 0.16 -0.13 18 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 0.11 -0.13 0.07 19 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 0.32 -0.02 0.13 4 5 6 A A A Frequencies -- 145.8034 175.8645 222.9960 Red. masses -- 6.3131 10.7394 5.6718 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2271 6.3298 16.4941 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 2 6 0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 3 6 0.06 0.04 -0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 4 6 0.04 0.03 -0.05 0.06 -0.03 0.00 0.04 0.09 0.09 5 6 -0.01 0.01 -0.14 0.11 -0.02 0.10 0.19 0.08 0.29 6 6 0.07 0.01 -0.09 0.20 -0.02 0.14 0.10 0.05 0.13 7 1 0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 8 1 0.19 0.01 -0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 9 1 0.06 0.05 -0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 10 6 0.19 0.03 0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 11 6 0.15 0.01 0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 12 1 -0.07 0.01 -0.19 0.16 -0.02 0.15 0.23 0.07 0.35 13 1 0.08 0.00 -0.08 0.33 -0.04 0.25 0.19 0.02 0.21 14 1 0.23 0.01 0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 15 16 -0.14 -0.10 -0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 16 8 -0.09 0.22 0.04 -0.35 -0.12 -0.55 0.06 -0.06 -0.05 17 8 -0.23 -0.17 0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 18 1 0.24 0.02 0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 19 1 0.16 -0.01 0.23 0.16 -0.04 0.02 0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7482 307.3437 329.2998 Red. masses -- 4.4658 12.7372 2.6948 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1915 57.4880 7.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 3 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 4 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 5 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 6 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 7 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.37 -0.03 8 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 9 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 10 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 11 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 12 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 13 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 14 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 15 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 16 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 17 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 18 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 19 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 10 11 12 A A A Frequencies -- 340.1455 402.0507 429.1265 Red. masses -- 11.7561 2.5724 3.0362 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9650 0.1842 7.8646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 0.01 -0.08 0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 -0.16 -0.01 -0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 -0.15 0.03 -0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 5 6 -0.13 0.06 -0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 6 6 0.03 0.09 0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 7 1 0.19 0.04 0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 8 1 -0.04 0.10 0.07 0.36 -0.11 0.13 0.05 0.01 0.02 9 1 0.02 -0.11 0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 10 6 -0.02 0.05 0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 11 6 0.03 -0.03 0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 -0.12 0.09 -0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 13 1 0.17 0.11 0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 14 1 0.09 -0.06 0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 15 16 0.18 -0.09 0.37 0.01 -0.01 0.02 0.00 0.00 0.01 16 8 0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 17 8 -0.13 0.00 -0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 18 1 -0.12 0.13 0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 19 1 0.13 -0.04 0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 13 14 15 A A A Frequencies -- 454.9130 492.4338 550.1947 Red. masses -- 2.7988 3.6321 3.5551 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.3060 3.6376 2.4801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 3 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 4 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 5 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 6 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 7 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 8 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 9 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 10 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.10 0.03 -0.04 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 12 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 13 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 14 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 15 16 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 17 8 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 18 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 19 1 0.07 0.15 -0.19 -0.16 0.05 0.11 0.26 0.01 0.26 16 17 18 A A A Frequencies -- 599.2453 604.6215 721.5839 Red. masses -- 1.1494 1.4050 3.4747 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5048 4.0175 4.1225 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 2 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 3 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 4 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 5 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 6 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 8 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 9 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 10 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 12 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 13 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 14 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 18 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 19 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 19 20 21 A A A Frequencies -- 783.7300 824.2755 840.9454 Red. masses -- 1.3368 5.2222 3.0403 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6887 0.1225 1.2012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 4 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 5 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 6 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 7 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 8 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 9 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 10 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 13 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 14 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 15 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 18 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.5423 920.2078 945.9421 Red. masses -- 2.6209 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6625 4.4356 7.6764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 2 6 -0.01 0.04 0.01 0.03 0.00 0.02 -0.01 0.14 0.02 3 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 4 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 5 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 6 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 7 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 8 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 9 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 10 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 11 6 0.00 -0.03 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 -0.16 0.01 -0.05 13 1 0.34 0.07 0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 14 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 15 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 17 8 -0.11 0.18 0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 18 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 19 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 25 26 27 A A A Frequencies -- 950.0929 981.8035 988.0886 Red. masses -- 1.5578 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4852 13.3609 44.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 2 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 4 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 6 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 7 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 8 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 9 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 10 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 13 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 14 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 15 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 16 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 17 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 18 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 19 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0043 1039.1597 1137.3070 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1732 115.9162 13.2724 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.05 3 6 0.01 -0.01 0.02 0.02 -0.01 0.05 0.00 0.02 0.00 4 6 -0.03 0.01 -0.05 0.01 0.00 0.01 0.03 -0.03 -0.02 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 7 1 0.09 -0.04 0.18 0.30 -0.13 0.58 0.04 0.02 -0.02 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.07 -0.22 -0.16 9 1 0.03 0.00 0.01 0.06 -0.01 0.03 0.48 0.25 -0.33 10 6 -0.02 0.01 -0.05 -0.07 0.03 -0.14 0.00 -0.01 0.00 11 6 0.08 -0.02 0.14 -0.02 0.01 -0.04 -0.01 0.02 0.01 12 1 -0.06 0.00 -0.08 0.02 0.00 0.03 0.42 0.39 -0.29 13 1 0.03 0.01 0.03 -0.01 0.00 -0.01 -0.10 0.14 0.06 14 1 -0.34 0.08 -0.55 0.11 -0.03 0.17 -0.01 -0.02 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.04 0.18 0.30 -0.13 0.57 0.00 0.00 -0.01 19 1 -0.33 0.11 -0.56 0.11 -0.03 0.18 0.07 0.06 -0.03 31 32 33 A A A Frequencies -- 1146.7197 1160.5633 1182.5722 Red. masses -- 1.4847 11.1895 1.0784 Frc consts -- 1.1503 8.8797 0.8885 IR Inten -- 40.8844 200.9612 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 7 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 8 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 9 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 10 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 13 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 14 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 15 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 18 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 19 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5176 1305.5624 1328.9137 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3016 15.3381 17.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 0.04 -0.01 2 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 -0.01 0.02 0.03 3 6 0.03 0.12 0.02 -0.01 0.06 0.01 -0.04 -0.07 0.01 4 6 -0.08 0.04 0.05 -0.02 0.04 0.02 -0.07 0.01 0.04 5 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 0.02 -0.04 0.00 6 6 0.01 -0.02 0.00 -0.01 0.05 0.00 0.02 -0.01 -0.03 7 1 0.14 0.05 -0.05 0.32 0.18 -0.13 0.36 0.22 -0.14 8 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 0.03 0.01 -0.03 9 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 0.10 0.11 -0.07 10 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 11 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.00 12 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 0.12 0.05 -0.10 13 1 0.01 -0.05 0.00 0.02 -0.43 0.02 0.03 -0.01 -0.03 14 1 0.00 0.10 0.02 0.00 -0.34 -0.06 -0.02 0.50 0.10 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 0.33 -0.35 -0.25 19 1 -0.11 -0.09 0.05 -0.33 -0.20 0.17 0.32 0.18 -0.17 37 38 39 A A A Frequencies -- 1344.2660 1371.2697 1435.2480 Red. masses -- 1.3859 2.4110 4.2106 Frc consts -- 1.4756 2.6711 5.1103 IR Inten -- 5.1520 31.9740 6.5368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 -0.04 -0.06 0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 -0.06 0.00 0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 6 6 0.00 -0.04 0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 7 1 0.31 0.21 -0.12 0.36 0.24 -0.13 0.00 0.00 0.00 8 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 9 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 10 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 11 6 0.02 0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 13 1 -0.02 0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 14 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 19 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1499.9703 1604.8837 1763.8536 Red. masses -- 10.2206 8.7242 9.9427 Frc consts -- 13.5485 13.2392 18.2255 IR Inten -- 258.6835 48.8400 7.7281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 6 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 8 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 9 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 10 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 11 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 12 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 13 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 14 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 15 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 19 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.2025 2723.4179 2729.5734 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0221 37.1311 41.5629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.24 0.09 -0.26 0.56 0.26 -0.03 0.06 0.03 8 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 9 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 0.01 0.00 10 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 -0.01 0.00 11 6 0.12 0.21 -0.04 0.01 0.00 0.00 -0.06 0.04 0.05 12 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 -0.06 0.14 0.05 13 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.05 14 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 0.61 0.12 -0.35 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 0.05 0.05 -0.01 19 1 -0.08 0.10 0.07 -0.02 0.06 0.02 0.19 -0.60 -0.23 46 47 48 A A A Frequencies -- 2736.1535 2739.2816 2750.0854 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5955 34.8244 135.0785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 7 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 9 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 13 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 14 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2471 2780.2982 2790.1350 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5131 217.5033 151.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 8 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 9 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 10 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 12 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 13 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 14 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 19 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.769951915.346402100.90153 X 0.99861 0.02361 -0.04719 Y -0.02259 0.99950 0.02198 Z 0.04769 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55881 0.94225 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43268 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.78 253.03 320.84 (Kelvin) 376.60 442.20 473.79 489.39 578.46 617.42 654.52 708.50 791.61 862.18 869.91 1038.20 1127.61 1185.95 1209.93 1242.44 1323.97 1361.00 1366.97 1412.59 1421.64 1476.19 1495.12 1636.33 1649.87 1669.79 1701.46 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.12 2309.07 2537.79 2544.05 3918.39 3927.24 3936.71 3941.21 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103166D-43 -43.986462 -101.282572 Total V=0 0.273550D+17 16.437037 37.847676 Vib (Bot) 0.155970D-57 -57.806960 -133.105445 Vib (Bot) 1 0.359902D+01 0.556185 1.280662 Vib (Bot) 2 0.223661D+01 0.349590 0.804960 Vib (Bot) 3 0.139236D+01 0.143753 0.331003 Vib (Bot) 4 0.114369D+01 0.058308 0.134259 Vib (Bot) 5 0.885908D+00 -0.052611 -0.121142 Vib (Bot) 6 0.741416D+00 -0.129938 -0.299194 Vib (Bot) 7 0.616194D+00 -0.210282 -0.484193 Vib (Bot) 8 0.567649D+00 -0.245920 -0.566252 Vib (Bot) 9 0.545849D+00 -0.262928 -0.605413 Vib (Bot) 10 0.442652D+00 -0.353938 -0.814972 Vib (Bot) 11 0.406308D+00 -0.391145 -0.900644 Vib (Bot) 12 0.375460D+00 -0.425436 -0.979603 Vib (Bot) 13 0.335991D+00 -0.473672 -1.090670 Vib (Bot) 14 0.285178D+00 -0.544885 -1.254643 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388805 Vib (Bot) 16 0.245789D+00 -0.609437 -1.403280 Vib (V=0) 0.413560D+03 2.616538 6.024803 Vib (V=0) 1 0.413359D+01 0.616327 1.419146 Vib (V=0) 2 0.279181D+01 0.445887 1.026692 Vib (V=0) 3 0.197942D+01 0.296537 0.682803 Vib (V=0) 4 0.174821D+01 0.242593 0.558592 Vib (V=0) 5 0.151727D+01 0.181062 0.416911 Vib (V=0) 6 0.139426D+01 0.144343 0.332362 Vib (V=0) 7 0.129353D+01 0.111778 0.257378 Vib (V=0) 8 0.125646D+01 0.099147 0.228295 Vib (V=0) 9 0.124024D+01 0.093505 0.215303 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114427D+01 0.058529 0.134768 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110240D+01 0.042341 0.097493 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772652D+06 5.887984 13.557584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001724 0.000000297 -0.000000742 2 6 0.000002703 0.000000748 0.000001553 3 6 -0.000000829 0.000000361 0.000001389 4 6 0.000002071 -0.000000641 0.000001745 5 6 -0.000000906 0.000002290 -0.000005394 6 6 0.000000608 -0.000002912 0.000001700 7 1 0.000000034 0.000000015 -0.000000053 8 1 0.000000008 -0.000000273 -0.000000019 9 1 -0.000000543 0.000000948 -0.000001026 10 6 0.000000521 -0.000000578 0.000000054 11 6 -0.000000471 0.000000547 -0.000000412 12 1 0.000001214 0.000000082 0.000001851 13 1 0.000000136 0.000000106 0.000000412 14 1 -0.000000013 0.000000147 -0.000000170 15 16 -0.000000023 0.000002393 0.000000230 16 8 -0.000002057 -0.000000161 -0.000000332 17 8 -0.000000865 -0.000003467 -0.000000732 18 1 0.000000097 0.000000062 -0.000000087 19 1 0.000000039 0.000000037 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005394 RMS 0.000001348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004996 RMS 0.000001118 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06423 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08517 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18470 0.22899 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28714 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53987 0.61819 0.75673 0.76880 Eigenvalues --- 0.83758 Eigenvectors required to have negative eigenvalues: R6 R19 D36 D28 D37 1 -0.77734 0.21985 -0.18901 0.18259 -0.16065 R2 R11 D1 R1 D11 1 -0.15878 0.15195 0.14973 0.14620 -0.14245 Angle between quadratic step and forces= 75.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67303 0.00000 0.00000 0.00002 0.00002 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 A1 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A2 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A5 2.11555 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70027 0.00000 0.00000 -0.00002 -0.00002 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58668 0.00000 0.00000 0.00004 0.00004 1.58672 A9 1.66694 0.00000 0.00000 -0.00003 -0.00003 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A17 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A18 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24488 0.00000 0.00000 -0.00001 -0.00001 2.24486 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 D1 0.51190 0.00000 0.00000 -0.00001 -0.00001 0.51189 D2 -2.91555 0.00000 0.00000 0.00001 0.00001 -2.91553 D3 -1.15147 0.00000 0.00000 -0.00004 -0.00004 -1.15151 D4 -2.78778 0.00000 0.00000 0.00000 0.00000 -2.78777 D5 0.06796 0.00000 0.00000 0.00002 0.00002 0.06798 D6 1.83204 0.00000 0.00000 -0.00003 -0.00003 1.83201 D7 -0.00410 0.00000 0.00000 0.00004 0.00004 -0.00406 D8 3.00292 0.00000 0.00000 0.00004 0.00004 3.00296 D9 -2.98923 0.00000 0.00000 0.00003 0.00003 -2.98920 D10 0.01779 0.00000 0.00000 0.00003 0.00003 0.01782 D11 -0.53463 0.00000 0.00000 -0.00006 -0.00006 -0.53469 D12 2.58974 0.00000 0.00000 -0.00007 -0.00007 2.58967 D13 2.88157 0.00000 0.00000 -0.00008 -0.00008 2.88149 D14 -0.27725 0.00000 0.00000 -0.00010 -0.00010 -0.27734 D15 1.19439 0.00000 0.00000 -0.00006 -0.00006 1.19432 D16 -1.96442 0.00000 0.00000 -0.00008 -0.00008 -1.96450 D17 0.89810 0.00000 0.00000 0.00004 0.00004 0.89814 D18 -1.19687 0.00000 0.00000 0.00004 0.00004 -1.19683 D19 3.03645 0.00000 0.00000 0.00004 0.00004 3.03648 D20 0.07301 0.00000 0.00000 0.00008 0.00008 0.07309 D21 -3.07367 0.00000 0.00000 0.00011 0.00011 -3.07357 D22 -3.05070 0.00000 0.00000 0.00009 0.00009 -3.05061 D23 0.08580 0.00000 0.00000 0.00012 0.00012 0.08592 D24 0.02708 0.00000 0.00000 0.00002 0.00002 0.02709 D25 -3.11140 0.00000 0.00000 0.00002 0.00002 -3.11138 D26 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D27 0.01140 0.00000 0.00000 0.00000 0.00000 0.01140 D28 0.41279 0.00000 0.00000 -0.00004 -0.00004 0.41275 D29 -3.09131 0.00000 0.00000 -0.00009 -0.00009 -3.09140 D30 -2.72381 0.00000 0.00000 -0.00007 -0.00007 -2.72388 D31 0.05527 0.00000 0.00000 -0.00012 -0.00012 0.05515 D32 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D33 -3.12881 0.00000 0.00000 -0.00001 -0.00001 -3.12882 D34 3.13569 0.00000 0.00000 0.00002 0.00002 3.13571 D35 0.00738 0.00000 0.00000 0.00002 0.00002 0.00740 D36 -0.46922 0.00000 0.00000 -0.00002 -0.00002 -0.46924 D37 2.80841 0.00000 0.00000 -0.00002 -0.00002 2.80839 D38 3.04723 0.00000 0.00000 0.00003 0.00003 3.04726 D39 0.04167 0.00000 0.00000 0.00003 0.00003 0.04170 D40 -1.85582 0.00000 0.00000 -0.00005 -0.00005 -1.85587 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-4.763464D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,13) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0812 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4297 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0596 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.151 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6167 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2124 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4184 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2095 -DE/DX = 0.0 ! ! A8 A(3,2,17) 90.9102 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5085 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3005 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6517 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2063 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3313 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4617 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.228 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.488 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9029 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8061 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3361 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.4024 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4456 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.517 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4099 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.9114 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.622 -DE/DX = 0.0 ! ! A29 A(2,17,15) 119.2195 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3298 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.0486 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -65.9744 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7278 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.8938 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 104.968 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2351 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 172.0544 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.2703 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 1.0192 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6323 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3811 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.1017 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.885 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 68.4334 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -112.5532 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 51.4573 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) -68.5756 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.9755 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1833 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -176.1085 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.7924 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 4.9159 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.5513 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.2701 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5252 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.6534 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6513 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -177.1189 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -156.063 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 3.1668 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -0.0289 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) -179.2677 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 179.6616 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) 0.4229 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8841 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 160.9098 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.5936 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 2.3875 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:18:11 2017.