Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7780. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altlef t_product_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -0.73727 1.19303 0. C 0.78897 1.19303 0. C -0.08154 3.60116 0. C -1.255 2.62527 0.00078 H -1.11056 0.64633 -0.9032 H -1.89271 2.80749 -0.9015 H -0.46263 4.65542 0.00003 H 1.17004 0.13878 0. S 1.28758 1.92497 1.24298 O 0.77039 3.35742 1.24265 O 0.73592 1.1384 2.60894 C 0.7691 3.35695 -1.24345 C 1.02062 4.25606 -2.18492 H 0.38041 4.38607 -3.06777 H 1.88603 4.9311 -2.14508 C 1.28746 1.92493 -1.24306 C 2.05714 1.39497 -2.1837 H 3.15407 1.43058 -2.14291 H 1.64938 0.88485 -3.0667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,10) 1.5262 estimate D2E/DX2 ! ! R10 R(3,12) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,11) 1.67 estimate D2E/DX2 ! ! R14 R(12,13) 1.3259 estimate D2E/DX2 ! ! R15 R(12,16) 1.5229 estimate D2E/DX2 ! ! R16 R(13,14) 1.0983 estimate D2E/DX2 ! ! R17 R(13,15) 1.0983 estimate D2E/DX2 ! ! R18 R(16,17) 1.3259 estimate D2E/DX2 ! ! R19 R(17,18) 1.0983 estimate D2E/DX2 ! ! R20 R(17,19) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,9) 109.8744 estimate D2E/DX2 ! ! A8 A(8,2,16) 109.8745 estimate D2E/DX2 ! ! A9 A(9,2,16) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,10) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,12) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,10) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,12) 109.8752 estimate D2E/DX2 ! ! A15 A(10,3,12) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,9,10) 109.8743 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.4109 estimate D2E/DX2 ! ! A21 A(10,9,11) 109.3298 estimate D2E/DX2 ! ! A22 A(3,10,9) 109.8738 estimate D2E/DX2 ! ! A23 A(3,12,13) 125.1499 estimate D2E/DX2 ! ! A24 A(3,12,16) 109.8742 estimate D2E/DX2 ! ! A25 A(13,12,16) 124.976 estimate D2E/DX2 ! ! A26 A(12,13,14) 122.7159 estimate D2E/DX2 ! ! A27 A(12,13,15) 122.718 estimate D2E/DX2 ! ! A28 A(14,13,15) 114.5661 estimate D2E/DX2 ! ! A29 A(2,16,12) 109.8738 estimate D2E/DX2 ! ! A30 A(2,16,17) 125.1501 estimate D2E/DX2 ! ! A31 A(12,16,17) 124.9761 estimate D2E/DX2 ! ! A32 A(16,17,18) 122.7159 estimate D2E/DX2 ! ! A33 A(16,17,19) 122.718 estimate D2E/DX2 ! ! A34 A(18,17,19) 114.5661 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.8141 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -179.3064 estimate D2E/DX2 ! ! D6 D(5,1,2,16) 61.6752 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -59.5342 estimate D2E/DX2 ! ! D12 D(1,2,9,11) 60.5027 estimate D2E/DX2 ! ! D13 D(8,2,9,10) 179.9743 estimate D2E/DX2 ! ! D14 D(8,2,9,11) -59.9888 estimate D2E/DX2 ! ! D15 D(16,2,9,10) 59.4841 estimate D2E/DX2 ! ! D16 D(16,2,9,11) 179.521 estimate D2E/DX2 ! ! D17 D(1,2,16,12) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,16,17) -120.5188 estimate D2E/DX2 ! ! D19 D(8,2,16,12) 179.9683 estimate D2E/DX2 ! ! D20 D(8,2,16,17) -0.0303 estimate D2E/DX2 ! ! D21 D(9,2,16,12) -59.5415 estimate D2E/DX2 ! ! D22 D(9,2,16,17) 120.4599 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 58.7519 estimate D2E/DX2 ! ! D25 D(10,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(10,3,4,6) 179.24 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -61.7392 estimate D2E/DX2 ! ! D29 D(4,3,10,9) 59.4837 estimate D2E/DX2 ! ! D30 D(7,3,10,9) 179.973 estimate D2E/DX2 ! ! D31 D(12,3,10,9) -59.5352 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 120.4598 estimate D2E/DX2 ! ! D33 D(4,3,12,16) -59.5417 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -0.0307 estimate D2E/DX2 ! ! D35 D(7,3,12,16) 179.9679 estimate D2E/DX2 ! ! D36 D(10,3,12,13) -120.5208 estimate D2E/DX2 ! ! D37 D(10,3,12,16) 59.4778 estimate D2E/DX2 ! ! D38 D(2,9,10,3) 0.0447 estimate D2E/DX2 ! ! D39 D(11,9,10,3) -120.0414 estimate D2E/DX2 ! ! D40 D(3,12,13,14) -89.993 estimate D2E/DX2 ! ! D41 D(3,12,13,15) 90.0074 estimate D2E/DX2 ! ! D42 D(16,12,13,14) 90.0086 estimate D2E/DX2 ! ! D43 D(16,12,13,15) -89.991 estimate D2E/DX2 ! ! D44 D(3,12,16,2) 0.0517 estimate D2E/DX2 ! ! D45 D(3,12,16,17) -179.9497 estimate D2E/DX2 ! ! D46 D(13,12,16,2) -179.9497 estimate D2E/DX2 ! ! D47 D(13,12,16,17) 0.0489 estimate D2E/DX2 ! ! D48 D(2,16,17,18) -90.0299 estimate D2E/DX2 ! ! D49 D(2,16,17,19) 89.9706 estimate D2E/DX2 ! ! D50 D(12,16,17,18) 89.9718 estimate D2E/DX2 ! ! D51 D(12,16,17,19) -90.0278 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737265 1.193029 0.000000 2 6 0 0.788968 1.193029 0.000000 3 6 0 -0.081538 3.601160 0.000000 4 6 0 -1.255003 2.625271 0.000781 5 1 0 -1.110557 0.646332 -0.903203 6 1 0 -1.892710 2.807493 -0.901503 7 1 0 -0.462626 4.655415 0.000032 8 1 0 1.170044 0.138778 0.000002 9 16 0 1.287584 1.924974 1.242975 10 8 0 0.770393 3.357416 1.242648 11 8 0 0.735920 1.138400 2.608943 12 6 0 0.769101 3.356947 -1.243446 13 6 0 1.020621 4.256065 -2.184923 14 1 0 0.380408 4.386073 -3.067767 15 1 0 1.886025 4.931098 -2.145075 16 6 0 1.287465 1.924934 -1.243064 17 6 0 2.057141 1.394969 -2.183695 18 1 0 3.154072 1.430576 -2.142906 19 1 0 1.649384 0.884852 -3.066700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 S 2.486110 1.526220 2.495813 2.915169 3.462959 10 O 2.915781 2.495815 1.526228 2.486061 3.936067 11 O 2.996638 2.610054 3.679675 3.602370 3.998347 12 C 2.915105 2.495815 1.526232 2.486051 3.316069 13 C 4.152859 3.769580 2.533287 3.551796 4.383480 14 H 4.566828 4.446757 3.200106 3.897561 4.570993 15 H 5.045409 4.447251 3.200217 4.448325 5.374102 16 C 2.486046 1.526235 2.495819 2.915779 2.738766 17 C 3.552184 2.533292 3.769583 4.154020 3.497775 18 H 4.448706 3.200343 4.446646 5.046052 4.509875 19 H 3.898169 3.199990 4.447367 4.568803 3.514952 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 S 3.935975 3.473248 2.179287 0.000000 10 O 3.462935 2.179273 3.473258 1.522950 0.000000 11 O 4.692419 4.540080 2.827415 1.670000 2.606144 12 C 2.739354 2.179314 3.473259 2.915761 2.486094 13 C 3.497574 2.670867 4.663504 4.154002 3.552242 14 H 3.514496 3.192905 5.298514 5.046036 4.448584 15 H 4.509436 3.192750 5.299086 4.568785 3.898433 16 C 3.317994 3.473274 2.179301 2.486039 2.915156 17 C 4.386408 4.663519 2.670859 3.551788 4.152921 18 H 5.376523 5.298328 3.193300 3.897743 4.566905 19 H 4.575048 5.299300 3.192343 4.448152 5.045461 11 12 13 14 15 11 O 0.000000 12 C 4.445667 0.000000 13 C 5.725560 1.325916 0.000000 14 H 6.549718 2.130336 1.098267 0.000000 15 H 6.189345 2.130353 1.098263 1.848052 0.000000 16 C 3.969987 1.522945 2.528334 3.195231 3.195139 17 C 4.978035 2.528335 3.043065 3.541147 3.540477 18 H 5.339747 3.195000 3.540729 4.157348 3.723117 19 H 5.754270 3.195373 3.540896 3.724090 4.156620 16 17 18 19 16 C 0.000000 17 C 1.325916 0.000000 18 H 2.130336 1.098267 0.000000 19 H 2.130353 1.098263 1.848052 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 -0.589018 0.070875 1.715675 2 6 0 -0.439543 0.930999 0.463784 3 6 0 0.378419 -1.448369 -0.012051 4 6 0 -0.103253 -1.344464 1.432448 5 1 0 0.001954 0.523461 2.552286 6 1 0 0.734371 -1.612848 2.125519 7 1 0 0.736486 -2.490035 -0.220384 8 1 0 -0.797641 1.972646 0.672116 9 16 0 -1.261965 0.315655 -0.665075 10 8 0 -0.775050 -1.099245 -0.948530 11 8 0 -2.870174 0.267559 -0.217582 12 6 0 1.516350 -0.455062 -0.230771 13 6 0 2.746077 -0.774439 -0.610014 14 1 0 3.545952 -1.008323 0.105310 15 1 0 3.047284 -0.826516 -1.664880 16 6 0 1.029661 0.960149 0.051494 17 6 0 1.773348 2.053447 -0.046894 18 1 0 1.856534 2.633131 -0.975999 19 1 0 2.356046 2.452682 0.794092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7246121 0.9829211 0.8692221 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.113082101158 0.133934299561 3.242155811435 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 -0.830616121925 1.759333932332 0.876425127850 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 0.715108242167 -2.737020957604 -0.022772823526 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 -0.195119539362 -2.540669281694 2.706933875776 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 H5 Shell 5 S 6 bf 17 - 17 0.003692771845 0.989197669880 4.823122113008 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 H6 Shell 6 S 6 bf 18 - 18 1.387760517324 -3.047841942487 4.016648182786 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 H7 Shell 7 S 6 bf 19 - 19 1.391756696209 -4.705483323938 -0.416466269999 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 20 - 20 -1.507323188578 3.727760932646 1.270114923586 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 S9 Shell 9 SPD 6 bf 21 - 29 -2.384768139185 0.596501997520 -1.256808818872 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 O10 Shell 10 SP 6 bf 30 - 33 -1.464632488003 -2.077272637275 -1.792461956802 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 O11 Shell 11 SP 6 bf 34 - 37 -5.423843180121 0.505613234139 -0.411170098277 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 C12 Shell 12 SP 6 bf 38 - 41 2.865486818620 -0.859943236432 -0.436094585223 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 C13 Shell 13 SP 6 bf 42 - 45 5.189332764046 -1.463478358874 -1.152758780723 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 H14 Shell 14 S 6 bf 46 - 46 6.700878033448 -1.905454137443 0.199006260911 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 H15 Shell 15 S 6 bf 47 - 47 5.758532395533 -1.561888607778 -3.146168116003 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 C16 Shell 16 SP 6 bf 48 - 51 1.945776517200 1.814417811658 0.097309830059 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 C17 Shell 17 SP 6 bf 52 - 55 3.351142691707 3.880452564694 -0.088616065399 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 H18 Shell 18 S 6 bf 56 - 56 3.508340903485 4.975895599267 -1.844370548187 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 4.452281814906 4.634896432789 1.500616654986 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 351.4776406575 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.347786287983 A.U. after 49 cycles NFock= 48 Conv=0.31D-08 -V/T= 1.0102 ********************************************************************** 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 -- -1.23778 -1.08444 -1.05583 -0.99907 -0.97824 Alpha occ. eigenvalues -- -0.89559 -0.87510 -0.79602 -0.79152 -0.71062 Alpha occ. eigenvalues -- -0.66986 -0.63651 -0.61753 -0.60549 -0.58558 Alpha occ. eigenvalues -- -0.55194 -0.54339 -0.54052 -0.52453 -0.51477 Alpha occ. eigenvalues -- -0.49521 -0.46723 -0.45933 -0.37650 -0.37089 Alpha occ. eigenvalues -- -0.35777 -0.34684 -0.30805 -0.29659 Alpha virt. eigenvalues -- -0.09563 -0.05406 -0.02063 0.01030 0.03070 Alpha virt. eigenvalues -- 0.05676 0.08532 0.09324 0.09922 0.11292 Alpha virt. eigenvalues -- 0.11441 0.12003 0.13093 0.15945 0.16103 Alpha virt. eigenvalues -- 0.16471 0.17062 0.17086 0.17555 0.18388 Alpha virt. eigenvalues -- 0.19069 0.21771 0.22097 0.23903 0.24181 Alpha virt. eigenvalues -- 0.24616 0.25968 0.26604 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.23778 -1.08444 -1.05583 -0.99907 -0.97824 1 1 C 1S 0.20173 -0.18290 -0.08956 0.30541 0.01256 2 1PX 0.02825 -0.05944 0.02461 0.07745 -0.03604 3 1PY 0.01008 -0.02033 -0.07885 -0.09440 -0.00793 4 1PZ -0.11872 0.04870 0.04926 -0.02826 -0.01806 5 2 C 1S 0.40700 -0.26662 -0.30312 0.00731 -0.00918 6 1PX -0.02139 -0.10320 0.09479 -0.02653 -0.20423 7 1PY -0.11908 -0.01278 -0.01726 -0.08802 -0.05643 8 1PZ -0.08129 -0.03454 0.03345 0.13185 -0.02319 9 3 C 1S 0.21637 -0.08557 0.37169 0.32636 0.00463 10 1PX -0.06688 -0.13858 0.02681 -0.04447 0.09998 11 1PY 0.10291 -0.02213 0.03479 -0.01895 -0.02076 12 1PZ -0.00692 -0.09633 -0.04475 0.13357 0.03862 13 4 C 1S 0.14796 -0.13508 0.12624 0.41915 0.01445 14 1PX 0.00164 -0.03843 0.05610 0.04792 0.00528 15 1PY 0.06979 -0.05380 -0.02718 0.07939 -0.00331 16 1PZ -0.06803 0.00750 -0.08107 -0.06520 0.00299 17 5 H 1S 0.06036 -0.08530 -0.03104 0.12667 -0.01347 18 6 H 1S 0.04237 -0.06743 0.05870 0.17631 0.01149 19 7 H 1S 0.04778 -0.04017 0.15936 0.12856 0.02726 20 8 H 1S 0.11910 -0.10934 -0.14337 -0.02062 -0.00320 21 9 S 1S 0.52140 0.15905 -0.25649 -0.17628 0.26807 22 1PX 0.13463 -0.02725 0.06058 0.01939 -0.16832 23 1PY -0.11124 -0.23329 -0.14854 0.02857 0.05143 24 1PZ 0.16016 -0.08418 -0.14247 0.03364 0.10381 25 1D 0 -0.01382 -0.02886 -0.01356 0.01733 0.00360 26 1D+1 0.02174 -0.02046 -0.01477 0.00726 -0.00498 27 1D-1 0.02590 0.00904 -0.01768 -0.01751 0.00579 28 1D+2 -0.00838 -0.03414 -0.01998 0.00759 0.02380 29 1D-2 -0.01371 -0.03566 -0.02712 0.00108 0.00926 30 10 O 1S 0.39513 0.57468 0.34449 -0.11142 -0.24300 31 1PX 0.01827 -0.04608 0.11458 0.09748 -0.06854 32 1PY 0.17246 0.12626 -0.03365 -0.10326 0.03645 33 1PZ 0.12616 0.04789 0.06319 0.07124 -0.01040 34 11 O 1S 0.07089 0.05381 -0.15940 -0.08859 0.34032 35 1PX 0.09295 0.03786 -0.10172 -0.05007 0.15223 36 1PY -0.00546 -0.02061 -0.01846 0.00088 0.01048 37 1PZ -0.00584 -0.01903 0.01083 0.01957 -0.02944 38 12 C 1S 0.14865 -0.29708 0.39329 -0.14258 0.14839 39 1PX -0.08983 -0.02457 0.05574 -0.19011 0.18109 40 1PY 0.02142 -0.04652 -0.09298 -0.11493 -0.15717 41 1PZ 0.02001 -0.02499 -0.02557 0.07682 -0.05643 42 13 C 1S 0.02691 -0.21073 0.36440 -0.30173 0.39450 43 1PX -0.02940 0.07590 -0.11310 0.03212 -0.03711 44 1PY 0.00767 -0.03013 0.01118 -0.04732 -0.02165 45 1PZ 0.00795 -0.03120 0.03392 -0.00541 0.01252 46 14 H 1S 0.00667 -0.07695 0.13543 -0.12082 0.16974 47 15 H 1S 0.00733 -0.07157 0.13408 -0.12716 0.16541 48 16 C 1S 0.21485 -0.36463 0.02710 -0.27088 -0.36655 49 1PX -0.09737 0.00471 0.11141 -0.10369 -0.03314 50 1PY -0.05096 0.01285 -0.09509 -0.08842 -0.13844 51 1PZ 0.00851 -0.01810 -0.03316 0.05422 -0.01199 52 17 C 1S 0.05020 -0.19168 0.00619 -0.27662 -0.34734 53 1PX -0.03627 0.06378 0.02311 0.05198 0.08374 54 1PY -0.03723 0.09602 -0.02491 0.09429 0.09933 55 1PZ 0.00393 -0.01222 -0.00701 0.00359 -0.01581 56 18 H 1S 0.01407 -0.05902 0.00110 -0.10218 -0.12311 57 19 H 1S 0.01243 -0.06211 0.00253 -0.09576 -0.12524 6 7 8 9 10 O O O O O Eigenvalues -- -0.89559 -0.87510 -0.79602 -0.79152 -0.71062 1 1 C 1S -0.15318 0.45815 -0.06652 0.15936 -0.25408 2 1PX -0.00526 0.09590 0.04162 0.04882 0.03991 3 1PY -0.10066 -0.07850 -0.17913 0.13912 -0.12919 4 1PZ 0.03446 0.07706 0.03970 0.02060 -0.03495 5 2 C 1S -0.24696 -0.11080 -0.23830 0.05245 0.08793 6 1PX 0.01585 0.01713 0.08259 0.18556 0.25431 7 1PY 0.01427 -0.05357 -0.17169 -0.01373 0.13297 8 1PZ -0.05016 0.24021 -0.15575 0.18855 -0.16999 9 3 C 1S 0.23714 -0.30412 -0.19193 -0.08969 -0.07130 10 1PX 0.01553 -0.08904 0.13167 0.04132 -0.16740 11 1PY -0.04557 0.00676 0.17335 0.13468 -0.05925 12 1PZ 0.07735 0.09400 0.17671 -0.17246 0.15783 13 4 C 1S 0.16096 0.26145 0.16196 -0.26264 0.26043 14 1PX 0.06354 -0.04807 0.04729 -0.05825 0.09100 15 1PY -0.06525 0.16441 0.04637 0.09882 -0.11774 16 1PZ -0.07294 0.16814 0.08542 0.04316 0.00806 17 5 H 1S -0.07573 0.25261 -0.04468 0.12654 -0.15711 18 6 H 1S 0.08248 0.13844 0.11602 -0.14538 0.18513 19 7 H 1S 0.12092 -0.15954 -0.17617 -0.08832 -0.04961 20 8 H 1S -0.09889 -0.04600 -0.22216 0.00390 0.04203 21 9 S 1S 0.08628 -0.09005 0.20434 -0.24940 -0.10026 22 1PX -0.27284 -0.12386 0.05817 -0.09765 0.02619 23 1PY -0.02729 -0.15079 -0.13645 -0.03310 0.03379 24 1PZ 0.00040 -0.06230 -0.10922 -0.03131 -0.03896 25 1D 0 -0.02270 -0.00786 -0.01827 -0.00722 -0.01907 26 1D+1 -0.03015 -0.02283 -0.00567 -0.01427 0.00786 27 1D-1 -0.01775 -0.00343 0.00566 -0.01233 0.00110 28 1D+2 0.03651 -0.01967 -0.01917 0.02386 0.00619 29 1D-2 -0.00255 -0.01929 -0.01658 -0.00690 0.01777 30 10 O 1S -0.08135 0.18570 -0.20025 0.15765 0.09356 31 1PX -0.00106 -0.16790 -0.22287 0.07493 -0.03212 32 1PY -0.04432 0.04542 0.32186 -0.10541 -0.07632 33 1PZ 0.04513 -0.06092 -0.08463 -0.04625 -0.00644 34 11 O 1S 0.62708 0.14671 -0.20067 0.41198 0.17000 35 1PX 0.14851 0.01382 0.02139 -0.03542 -0.06206 36 1PY -0.00041 -0.02086 -0.02895 -0.00424 0.00213 37 1PZ -0.04959 -0.01411 -0.02757 -0.00096 -0.00060 38 12 C 1S 0.02433 -0.12761 0.22416 0.23842 -0.22534 39 1PX -0.11513 0.19822 -0.07011 -0.09803 0.00518 40 1PY 0.00841 0.06962 0.16512 0.12896 0.15676 41 1PZ 0.05398 -0.00798 0.07046 0.02179 0.04632 42 13 C 1S -0.20358 0.18962 -0.14555 -0.12593 0.14463 43 1PX -0.03608 0.08132 -0.12088 -0.13218 0.28617 44 1PY 0.00720 0.01521 0.08246 0.06723 -0.02278 45 1PZ 0.01700 -0.00725 0.05667 0.03292 -0.05952 46 14 H 1S -0.10081 0.11403 -0.10829 -0.11123 0.18117 47 15 H 1S -0.10544 0.10150 -0.12031 -0.09947 0.15618 48 16 C 1S 0.13296 -0.00808 0.11990 0.16512 0.22521 49 1PX 0.15702 0.12594 0.06441 -0.07380 -0.19722 50 1PY 0.09256 0.11206 -0.22203 -0.24269 0.00784 51 1PZ -0.03196 0.04147 -0.05819 0.04440 0.04034 52 17 C 1S 0.28689 0.18762 -0.14572 -0.30545 -0.24956 53 1PX -0.01144 0.01320 0.01449 -0.03576 -0.17133 54 1PY -0.04882 -0.00974 -0.08272 -0.09897 -0.14948 55 1PZ -0.00056 0.01793 -0.02067 0.02014 0.02122 56 18 H 1S 0.11820 0.07669 -0.08190 -0.18162 -0.18431 57 19 H 1S 0.11931 0.09542 -0.08956 -0.16511 -0.19574 11 12 13 14 15 O O O O O Eigenvalues -- -0.66986 -0.63651 -0.61753 -0.60549 -0.58558 1 1 C 1S -0.06348 0.04388 -0.08317 -0.15245 0.04421 2 1PX 0.06144 0.06530 -0.10989 0.01908 0.05817 3 1PY 0.14829 0.18476 0.09351 -0.08848 -0.06028 4 1PZ 0.14481 -0.03510 -0.30364 -0.17991 0.23523 5 2 C 1S 0.12630 -0.04112 0.08461 0.15441 -0.08306 6 1PX 0.03901 0.27068 -0.11797 0.08794 -0.02578 7 1PY 0.36403 -0.13188 -0.04841 0.02399 -0.00375 8 1PZ 0.07835 0.17912 0.25545 -0.03766 -0.21816 9 3 C 1S 0.00597 0.15654 -0.01663 -0.12107 -0.00446 10 1PX 0.30692 0.18404 -0.13658 0.04422 0.02183 11 1PY -0.17473 0.00603 -0.05556 0.32490 0.02991 12 1PZ 0.08004 0.08735 0.25536 0.06920 -0.18371 13 4 C 1S 0.04707 -0.22664 0.02419 0.09086 -0.05812 14 1PX 0.21455 0.02483 -0.02091 0.06722 0.00790 15 1PY -0.16423 0.02885 -0.07779 0.04272 0.05345 16 1PZ 0.13788 -0.19687 -0.26341 0.02969 0.17943 17 5 H 1S 0.10422 0.07084 -0.21005 -0.19470 0.15488 18 6 H 1S 0.20955 -0.19060 -0.09520 0.07786 0.04895 19 7 H 1S 0.16052 0.10044 -0.04053 -0.27057 0.00977 20 8 H 1S 0.25924 -0.12379 0.06059 0.06489 -0.06042 21 9 S 1S 0.03314 0.02234 -0.09937 -0.19647 0.10690 22 1PX -0.06256 -0.00499 -0.11346 0.16192 0.03820 23 1PY -0.02892 -0.24298 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0.00000 0.00000 41 42 43 44 45 41 1PZ 1.39413 42 13 C 1S 0.00000 1.14194 43 1PX 0.00000 0.00000 0.98769 44 1PY 0.00000 0.00000 0.00000 0.66962 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.09132 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 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 C 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 14 H 1S 0.86992 47 15 H 1S 0.00000 0.86360 48 16 C 1S 0.00000 0.00000 1.09513 49 1PX 0.00000 0.00000 0.00000 0.82624 50 1PY 0.00000 0.00000 0.00000 0.00000 0.86082 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.68419 52 17 C 1S 0.00000 1.10646 53 1PX 0.00000 0.00000 1.32820 54 1PY 0.00000 0.00000 0.00000 1.15503 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.21074 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 0.77816 57 19 H 1S 0.00000 0.78079 Gross orbital populations: 1 1 1 C 1S 1.16834 2 1PX 0.92870 3 1PY 0.93338 4 1PZ 0.98140 5 2 C 1S 1.12654 6 1PX 1.12233 7 1PY 1.21380 8 1PZ 1.16818 9 3 C 1S 1.10644 10 1PX 0.79785 11 1PY 0.98544 12 1PZ 0.86498 13 4 C 1S 1.19945 14 1PX 0.96220 15 1PY 1.07437 16 1PZ 1.01191 17 5 H 1S 0.83368 18 6 H 1S 0.82648 19 7 H 1S 0.85351 20 8 H 1S 0.73332 21 9 S 1S 1.79147 22 1PX 0.80004 23 1PY 0.78294 24 1PZ 1.06590 25 1D 0 0.04941 26 1D+1 0.06633 27 1D-1 0.05950 28 1D+2 0.07875 29 1D-2 0.08936 30 10 O 1S 1.86355 31 1PX 1.53739 32 1PY 1.51874 33 1PZ 1.59011 34 11 O 1S 1.95148 35 1PX 1.20638 36 1PY 1.77405 37 1PZ 1.84193 38 12 C 1S 1.11151 39 1PX 1.05086 40 1PY 1.03401 41 1PZ 1.39413 42 13 C 1S 1.14194 43 1PX 0.98769 44 1PY 0.66962 45 1PZ 1.09132 46 14 H 1S 0.86992 47 15 H 1S 0.86360 48 16 C 1S 1.09513 49 1PX 0.82624 50 1PY 0.86082 51 1PZ 0.68419 52 17 C 1S 1.10646 53 1PX 1.32820 54 1PY 1.15503 55 1PZ 1.21074 56 18 H 1S 0.77816 57 19 H 1S 0.78079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.011822 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.630842 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.754713 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.247931 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833676 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826482 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.733315 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.783698 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.509792 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.773836 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.590514 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.890573 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869923 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863599 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.466382 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.800435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.778162 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.780793 Mulliken charges: 1 1 C -0.011822 2 C -0.630842 3 C 0.245287 4 C -0.247931 5 H 0.166324 6 H 0.173518 7 H 0.146487 8 H 0.266685 9 S 1.216302 10 O -0.509792 11 O -0.773836 12 C -0.590514 13 C 0.109427 14 H 0.130077 15 H 0.136401 16 C 0.533618 17 C -0.800435 18 H 0.221838 19 H 0.219207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.154502 2 C -0.364158 3 C 0.391774 4 C -0.074413 9 S 1.216302 10 O -0.509792 11 O -0.773836 12 C -0.590514 13 C 0.375905 16 C 0.533618 17 C -0.359390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.5762 Y= -0.9481 Z= 1.0189 Tot= 8.6884 N-N= 3.514776406575D+02 E-N=-6.307730876623D+02 KE=-3.410114880880D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.237778 -1.069242 2 O -1.084439 -0.971710 3 O -1.055829 -0.979797 4 O -0.999066 -0.967643 5 O -0.978244 -0.899491 6 O -0.895594 -0.823925 7 O -0.875101 -0.838350 8 O -0.796025 -0.722349 9 O -0.791519 -0.749401 10 O -0.710617 -0.695098 11 O -0.669857 -0.597320 12 O -0.636515 -0.556605 13 O -0.617533 -0.562536 14 O -0.605490 -0.581744 15 O -0.585576 -0.542195 16 O -0.551935 -0.500745 17 O -0.543393 -0.477467 18 O -0.540524 -0.544134 19 O -0.524531 -0.456932 20 O -0.514773 -0.424597 21 O -0.495206 -0.452311 22 O -0.467225 -0.404375 23 O -0.459333 -0.350938 24 O -0.376502 -0.354833 25 O -0.370885 -0.309761 26 O -0.357770 -0.288437 27 O -0.346836 -0.340972 28 O -0.308053 -0.339552 29 O -0.296587 -0.248114 30 V -0.095626 -0.324742 31 V -0.054063 -0.334512 32 V -0.020629 -0.294344 33 V 0.010297 -0.151242 34 V 0.030702 -0.172351 35 V 0.056758 -0.143007 36 V 0.085322 -0.195616 37 V 0.093238 -0.152223 38 V 0.099217 -0.207353 39 V 0.112916 -0.203190 40 V 0.114407 -0.194377 41 V 0.120030 -0.215577 42 V 0.130927 -0.233450 43 V 0.159449 -0.260813 44 V 0.161028 -0.269125 45 V 0.164706 -0.236236 46 V 0.170619 -0.235033 47 V 0.170862 -0.260997 48 V 0.175548 -0.214933 49 V 0.183879 -0.257757 50 V 0.190693 -0.170340 51 V 0.217708 -0.243340 52 V 0.220974 -0.116687 53 V 0.239027 -0.125685 54 V 0.241815 -0.261125 55 V 0.246157 -0.121242 56 V 0.259684 -0.082089 57 V 0.266042 -0.078529 Total kinetic energy from orbitals=-3.410114880880D+01 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 -0.022799399 0.127556416 -0.067015432 2 6 -0.094162675 -0.090401819 -0.126953857 3 6 -0.024616433 0.010243470 0.030789735 4 6 0.080551443 -0.107950886 -0.052953859 5 1 -0.012279164 -0.015252041 0.034967846 6 1 -0.016772531 0.001851776 0.034250080 7 1 0.010376768 -0.004813996 0.010407841 8 1 0.002230330 -0.013937075 -0.007009417 9 16 0.104696827 -0.041928939 0.288342307 10 8 -0.060253209 0.089174337 -0.051243701 11 8 0.028012503 0.048562657 -0.092063982 12 6 0.007617282 -0.095860505 0.051640079 13 6 0.010266254 0.039775320 -0.037168715 14 1 0.001836162 0.000493908 0.003434498 15 1 -0.000532916 -0.004529659 -0.002298544 16 6 -0.034796172 0.072011755 0.006238908 17 6 0.024778881 -0.020708240 -0.027748812 18 1 -0.011717418 0.002048686 -0.005450223 19 1 0.007563468 0.003664835 0.009835251 ------------------------------------------------------------------- Cartesian Forces: Max 0.288342307 RMS 0.062952717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190266423 RMS 0.028938822 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00585 0.00803 0.01076 0.01683 0.02190 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03353 Eigenvalues --- 0.03425 0.05387 0.05603 0.06316 0.07015 Eigenvalues --- 0.07661 0.08479 0.09047 0.10090 0.11108 Eigenvalues --- 0.11867 0.12924 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16928 0.19142 0.21267 0.25000 Eigenvalues --- 0.25000 0.26832 0.27937 0.28289 0.28352 Eigenvalues --- 0.29250 0.29836 0.29847 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39757 0.60481 0.60481 0.60513 Eigenvalues --- 0.65446 RFO step: Lambda=-1.57832868D-01 EMin= 5.84702993D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.02961963 RMS(Int)= 0.00104273 Iteration 2 RMS(Cart)= 0.00100835 RMS(Int)= 0.00047908 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00047908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00361 0.00000 -0.00729 -0.00745 2.87672 R2 2.87795 -0.09647 0.00000 -0.14445 -0.14466 2.73330 R3 2.11616 -0.01666 0.00000 -0.02140 -0.02140 2.09476 R4 2.11840 0.01387 0.00000 0.01785 0.01785 2.13625 R5 2.88414 0.19027 0.00000 0.14930 0.14978 3.03392 R6 2.88417 0.01265 0.00000 0.01785 0.01772 2.90188 R7 2.88416 -0.00811 0.00000 -0.01967 -0.01966 2.86449 R8 2.11842 -0.00805 0.00000 -0.01037 -0.01037 2.10805 R9 2.88415 -0.02768 0.00000 -0.04429 -0.04426 2.83990 R10 2.88416 0.00366 0.00000 0.00002 -0.00026 2.88390 R11 2.11615 -0.01774 0.00000 -0.02278 -0.02278 2.09336 R12 2.87796 0.06736 0.00000 0.05996 0.06074 2.93870 R13 3.15584 -0.10743 0.00000 -0.11765 -0.11765 3.03820 R14 2.50562 0.05202 0.00000 0.04148 0.04148 2.54710 R15 2.87795 -0.04112 0.00000 -0.06022 -0.06082 2.81713 R16 2.07542 -0.00377 0.00000 -0.00462 -0.00462 2.07080 R17 2.07542 -0.00329 0.00000 -0.00403 -0.00403 2.07139 R18 2.50562 0.03454 0.00000 0.02755 0.02755 2.53316 R19 2.07542 -0.01184 0.00000 -0.01450 -0.01450 2.06092 R20 2.07542 -0.01242 0.00000 -0.01521 -0.01521 2.06021 A1 1.91767 0.01164 0.00000 0.01825 0.01785 1.93552 A2 1.91065 0.01363 0.00000 0.04767 0.04673 1.95738 A3 1.92433 -0.00142 0.00000 0.01367 0.01205 1.93637 A4 1.91765 0.00761 0.00000 0.00479 0.00458 1.92223 A5 1.90361 0.00855 0.00000 0.01764 0.01747 1.92107 A6 1.90352 -0.02056 0.00000 -0.02727 -0.02677 1.87675 A7 1.91767 -0.00616 0.00000 -0.00511 -0.00498 1.91269 A8 1.91767 0.00667 0.00000 0.00872 0.00850 1.92618 A9 1.90352 0.00377 0.00000 0.00111 0.00107 1.90460 A10 1.91767 0.01582 0.00000 0.02310 0.02290 1.94057 A11 1.90355 0.01575 0.00000 0.01394 0.01376 1.91730 A12 1.90353 -0.03091 0.00000 -0.02673 -0.02605 1.87748 A13 1.91763 -0.02855 0.00000 -0.03657 -0.03618 1.88146 A14 1.91768 0.01257 0.00000 0.02300 0.02289 1.94058 A15 1.90358 0.01532 0.00000 0.00312 0.00289 1.90648 A16 1.91766 0.02641 0.00000 0.03058 0.03036 1.94801 A17 1.92433 -0.01160 0.00000 0.00459 0.00291 1.92724 A18 1.91069 0.01359 0.00000 0.04193 0.04083 1.95152 A19 1.91767 -0.07387 0.00000 -0.07862 -0.07809 1.83957 A20 1.90958 0.00573 0.00000 -0.00900 -0.00980 1.89978 A21 1.90816 0.01907 0.00000 0.01332 0.01136 1.91952 A22 1.91766 0.02967 0.00000 0.03556 0.03616 1.95382 A23 2.18428 -0.00646 0.00000 -0.00574 -0.00550 2.17877 A24 1.91767 0.01657 0.00000 0.01692 0.01641 1.93407 A25 2.18124 -0.01011 0.00000 -0.01118 -0.01093 2.17031 A26 2.14180 0.00027 0.00000 0.00052 0.00051 2.14231 A27 2.14183 0.00016 0.00000 0.00030 0.00029 2.14212 A28 1.99956 -0.00043 0.00000 -0.00082 -0.00083 1.99873 A29 1.91766 -0.00244 0.00000 -0.00475 -0.00512 1.91254 A30 2.18428 0.00079 0.00000 0.00174 0.00192 2.18620 A31 2.18124 0.00165 0.00000 0.00301 0.00319 2.18444 A32 2.14180 0.00216 0.00000 0.00414 0.00413 2.14593 A33 2.14183 0.00220 0.00000 0.00421 0.00420 2.14604 A34 1.99956 -0.00436 0.00000 -0.00835 -0.00836 1.99120 D1 3.14105 0.00277 0.00000 0.00207 0.00146 -3.14068 D2 1.03806 0.00034 0.00000 -0.00558 -0.00636 1.03170 D3 -1.03920 0.00283 0.00000 -0.00127 -0.00192 -1.04113 D4 -1.02650 0.01705 0.00000 0.06090 0.06137 -0.96513 D5 -3.12949 0.01462 0.00000 0.05324 0.05356 -3.07593 D6 1.07643 0.01711 0.00000 0.05756 0.05800 1.13443 D7 0.00091 -0.00376 0.00000 0.00388 0.00410 0.00501 D8 2.10837 0.02273 0.00000 0.07866 0.07885 2.18722 D9 -2.10650 -0.02729 0.00000 -0.07590 -0.07590 -2.18239 D10 0.00096 -0.00080 0.00000 -0.00112 -0.00114 -0.00018 D11 -1.03907 0.02137 0.00000 0.03379 0.03311 -1.00596 D12 1.05597 0.00286 0.00000 -0.00386 -0.00349 1.05248 D13 3.14114 0.01048 0.00000 0.02006 0.01957 -3.12247 D14 -1.04700 -0.00803 0.00000 -0.01759 -0.01703 -1.06404 D15 1.03819 0.00373 0.00000 0.01180 0.01153 1.04972 D16 3.13323 -0.01479 0.00000 -0.02585 -0.02508 3.10816 D17 1.03812 -0.00940 0.00000 -0.00967 -0.00933 1.02879 D18 -2.10345 -0.00349 0.00000 -0.00497 -0.00485 -2.10830 D19 3.14104 -0.00876 0.00000 -0.01542 -0.01519 3.12585 D20 -0.00053 -0.00286 0.00000 -0.01072 -0.01071 -0.01124 D21 -1.03920 -0.00989 0.00000 -0.01565 -0.01540 -1.05459 D22 2.10242 -0.00398 0.00000 -0.01095 -0.01092 2.09150 D23 3.14108 0.00008 0.00000 0.01322 0.01392 -3.12819 D24 1.02541 -0.01093 0.00000 -0.03852 -0.03906 0.98636 D25 -1.03919 -0.01545 0.00000 -0.00882 -0.00781 -1.04701 D26 3.12833 -0.02646 0.00000 -0.06055 -0.06079 3.06754 D27 1.03811 -0.00581 0.00000 -0.01254 -0.01172 1.02639 D28 -1.07755 -0.01682 0.00000 -0.06428 -0.06469 -1.14224 D29 1.03819 -0.01339 0.00000 -0.01945 -0.01901 1.01918 D30 3.14112 -0.00168 0.00000 -0.00485 -0.00490 3.13622 D31 -1.03909 0.00577 0.00000 0.00288 0.00279 -1.03629 D32 2.10242 0.00736 0.00000 0.01630 0.01597 2.11839 D33 -1.03920 0.01391 0.00000 0.02411 0.02365 -1.01554 D34 -0.00054 -0.00053 0.00000 -0.00952 -0.00967 -0.01020 D35 3.14103 0.00603 0.00000 -0.00172 -0.00198 3.13905 D36 -2.10348 0.01726 0.00000 0.01931 0.01902 -2.08446 D37 1.03808 0.02381 0.00000 0.02712 0.02671 1.06479 D38 0.00078 -0.00581 0.00000 -0.00893 -0.00859 -0.00781 D39 -2.09512 0.02073 0.00000 0.04218 0.04221 -2.05291 D40 -1.57067 0.00466 0.00000 0.00738 0.00726 -1.56342 D41 1.57093 0.00716 0.00000 0.01546 0.01533 1.58626 D42 1.57095 -0.00286 0.00000 -0.00157 -0.00144 1.56950 D43 -1.57064 -0.00036 0.00000 0.00650 0.00663 -1.56401 D44 0.00090 0.00207 0.00000 -0.00618 -0.00638 -0.00548 D45 -3.14072 -0.00382 0.00000 -0.01087 -0.01085 3.13162 D46 -3.14072 0.00861 0.00000 0.00161 0.00126 -3.13946 D47 0.00085 0.00272 0.00000 -0.00308 -0.00321 -0.00236 D48 -1.57132 -0.00740 0.00000 -0.01565 -0.01554 -1.58685 D49 1.57028 -0.00494 0.00000 -0.00771 -0.00759 1.56269 D50 1.57030 -0.00063 0.00000 -0.01026 -0.01038 1.55993 D51 -1.57128 0.00184 0.00000 -0.00231 -0.00243 -1.57371 Item Value Threshold Converged? Maximum Force 0.190266 0.000450 NO RMS Force 0.028939 0.000300 NO Maximum Displacement 0.133458 0.001800 NO RMS Displacement 0.029846 0.001200 NO Predicted change in Energy=-7.697316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742372 1.225822 -0.031766 2 6 0 0.779211 1.190949 -0.001001 3 6 0 -0.087207 3.586855 0.003124 4 6 0 -1.227428 2.588448 -0.025242 5 1 0 -1.156027 0.662053 -0.891894 6 1 0 -1.904982 2.761686 -0.884336 7 1 0 -0.469276 4.634748 0.021939 8 1 0 1.144156 0.121040 -0.007413 9 16 0 1.320912 1.936575 1.313598 10 8 0 0.743114 3.378377 1.238250 11 8 0 0.747336 1.182051 2.612270 12 6 0 0.775326 3.336344 -1.230667 13 6 0 1.037303 4.250872 -2.185526 14 1 0 0.402232 4.384469 -3.068510 15 1 0 1.907144 4.916687 -2.145874 16 6 0 1.284185 1.935202 -1.245663 17 6 0 2.059229 1.405626 -2.202626 18 1 0 3.148683 1.446175 -2.173689 19 1 0 1.655884 0.902839 -3.081879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522293 0.000000 3 C 2.450497 2.547757 0.000000 4 C 1.446399 2.445442 1.515825 0.000000 5 H 1.108498 2.195124 3.240047 2.113571 0.000000 6 H 2.106518 3.233015 2.184672 1.107760 2.229227 7 H 3.420269 3.663195 1.115531 2.182742 4.133887 8 H 2.186349 1.130456 3.678076 3.422401 2.523062 9 S 2.563652 1.605481 2.534476 2.951519 3.553003 10 O 2.907421 2.514336 1.502809 2.470513 3.939882 11 O 3.035139 2.613480 3.645160 3.582473 4.021486 12 C 2.862704 2.472815 1.526093 2.454266 3.316131 13 C 4.117870 3.768539 2.548652 3.543936 4.400432 14 H 4.528684 4.444130 3.211023 3.891395 4.584999 15 H 5.011175 4.444529 3.219329 4.443345 5.390492 16 C 2.466516 1.535609 2.483575 2.867814 2.775013 17 C 3.548793 2.555717 3.772305 4.116088 3.550886 18 H 4.447100 3.224921 4.448821 5.007091 4.559428 19 H 3.893474 3.216112 4.445172 4.527449 3.572234 6 7 8 9 10 6 H 0.000000 7 H 2.528032 0.000000 8 H 4.127862 4.793494 0.000000 9 S 3.989751 3.486157 2.252217 0.000000 10 O 3.449361 2.127856 3.510378 1.555095 0.000000 11 O 4.664364 4.484537 2.854111 1.607745 2.590713 12 C 2.763011 2.191783 3.459850 2.954708 2.469485 13 C 3.545110 2.700008 4.670236 4.204791 3.545425 14 H 3.567530 3.220720 5.300716 5.102845 4.435832 15 H 4.557171 3.228975 5.305977 4.603551 3.895338 16 C 3.314275 3.459623 2.200921 2.559525 2.923241 17 C 4.392238 4.665754 2.703050 3.631921 4.178939 18 H 5.378897 5.298812 3.235253 3.967671 4.600162 19 H 4.578676 5.298786 3.213319 4.527807 5.062110 11 12 13 14 15 11 O 0.000000 12 C 4.405670 0.000000 13 C 5.702682 1.347868 0.000000 14 H 6.530378 2.148355 1.095821 0.000000 15 H 6.158944 2.148511 1.096132 1.843712 0.000000 16 C 3.967252 1.490759 2.511298 3.177975 3.176116 17 C 4.995425 2.514117 3.023251 3.516945 3.514812 18 H 5.361122 3.177240 3.510611 4.120349 3.686007 19 H 5.772933 3.181873 3.520712 3.700482 4.129190 16 17 18 19 16 C 0.000000 17 C 1.340493 0.000000 18 H 2.139330 1.090593 0.000000 19 H 2.139071 1.090215 1.829884 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 -0.514558 0.058226 1.731542 2 6 0 -0.413697 0.935975 0.491881 3 6 0 0.353025 -1.443421 0.000272 4 6 0 -0.081667 -1.291691 1.444483 5 1 0 0.046537 0.480354 2.589299 6 1 0 0.715742 -1.599956 2.148929 7 1 0 0.672250 -2.490020 -0.216835 8 1 0 -0.753878 1.987250 0.730686 9 16 0 -1.320928 0.331298 -0.686620 10 8 0 -0.792404 -1.113309 -0.914853 11 8 0 -2.850379 0.285156 -0.193169 12 6 0 1.491953 -0.457470 -0.244071 13 6 0 2.729432 -0.797387 -0.656199 14 1 0 3.538937 -1.044584 0.039804 15 1 0 3.010238 -0.841946 -1.714816 16 6 0 1.055475 0.938322 0.045088 17 6 0 1.829615 2.027302 -0.063318 18 1 0 1.918685 2.602397 -0.985666 19 1 0 2.431128 2.411821 0.760632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242117 0.9722295 0.8679795 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 351.5302146955 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001706 -0.007176 0.005540 Ang= 1.06 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.265711196419 A.U. after 32 cycles NFock= 31 Conv=0.45D-08 -V/T= 1.0078 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 -0.004720965 0.092524125 -0.054200191 2 6 -0.060922221 -0.066870250 -0.081216515 3 6 -0.016303521 0.013443541 0.030716086 4 6 0.058053041 -0.076090890 -0.045901120 5 1 -0.009713765 -0.019911714 0.029912090 6 1 -0.019081294 0.007668022 0.028510395 7 1 0.008064556 -0.002441257 0.007352650 8 1 -0.000112046 -0.003285916 -0.005855170 9 16 0.066924143 -0.048054586 0.204515456 10 8 -0.047828282 0.068524053 -0.043764704 11 8 0.025661164 0.039440847 -0.073873177 12 6 0.010740324 -0.072037293 0.026860082 13 6 0.005782644 0.026586336 -0.021332190 14 1 0.003274447 -0.002521651 0.002474066 15 1 -0.003034410 -0.002528885 0.000544448 16 6 -0.031486903 0.057109107 0.008913891 17 6 0.018649622 -0.016028336 -0.017541870 18 1 -0.008836041 -0.000651797 -0.002315869 19 1 0.004889507 0.005126543 0.006201641 ------------------------------------------------------------------- Cartesian Forces: Max 0.204515456 RMS 0.045808643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122463163 RMS 0.020079579 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.21D-02 DEPred=-7.70D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0809D+00 Trust test= 1.07D+00 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05015064 RMS(Int)= 0.01392138 Iteration 2 RMS(Cart)= 0.01599927 RMS(Int)= 0.00285236 Iteration 3 RMS(Cart)= 0.00010631 RMS(Int)= 0.00285049 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00285049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87672 -0.00687 -0.01489 0.00000 -0.01569 2.86102 R2 2.73330 -0.05839 -0.28931 0.00000 -0.29013 2.44317 R3 2.09476 -0.00946 -0.04280 0.00000 -0.04280 2.05196 R4 2.13625 0.00311 0.03570 0.00000 0.03570 2.17195 R5 3.03392 0.12246 0.29956 0.00000 0.30190 3.33582 R6 2.90188 0.00411 0.03543 0.00000 0.03449 2.93638 R7 2.86449 -0.00284 -0.03933 0.00000 -0.03919 2.82530 R8 2.10805 -0.00493 -0.02074 0.00000 -0.02074 2.08731 R9 2.83990 -0.02530 -0.08851 0.00000 -0.08828 2.75162 R10 2.88390 0.00441 -0.00053 0.00000 -0.00222 2.88168 R11 2.09336 -0.00924 -0.04557 0.00000 -0.04557 2.04779 R12 2.93870 0.05612 0.12149 0.00000 0.12579 3.06450 R13 3.03820 -0.08734 -0.23529 0.00000 -0.23529 2.80291 R14 2.54710 0.02876 0.08297 0.00000 0.08297 2.63007 R15 2.81713 -0.03283 -0.12165 0.00000 -0.12540 2.69172 R16 2.07080 -0.00420 -0.00924 0.00000 -0.00924 2.06156 R17 2.07139 -0.00392 -0.00805 0.00000 -0.00805 2.06334 R18 2.53316 0.02281 0.05509 0.00000 0.05509 2.58826 R19 2.06092 -0.00891 -0.02900 0.00000 -0.02900 2.03192 R20 2.06021 -0.00917 -0.03042 0.00000 -0.03042 2.02979 A1 1.93552 0.00913 0.03570 0.00000 0.03301 1.96853 A2 1.95738 0.00879 0.09345 0.00000 0.08758 2.04496 A3 1.93637 0.00205 0.02409 0.00000 0.01423 1.95060 A4 1.92223 0.00488 0.00917 0.00000 0.00798 1.93021 A5 1.92107 0.00737 0.03494 0.00000 0.03346 1.95453 A6 1.87675 -0.01406 -0.05353 0.00000 -0.05040 1.82635 A7 1.91269 -0.00491 -0.00996 0.00000 -0.00899 1.90370 A8 1.92618 0.00598 0.01701 0.00000 0.01557 1.94175 A9 1.90460 0.00071 0.00215 0.00000 0.00211 1.90671 A10 1.94057 0.01131 0.04580 0.00000 0.04448 1.98505 A11 1.91730 0.01156 0.02751 0.00000 0.02647 1.94377 A12 1.87748 -0.02108 -0.05211 0.00000 -0.04805 1.82943 A13 1.88146 -0.01964 -0.07236 0.00000 -0.07002 1.81144 A14 1.94058 0.01094 0.04579 0.00000 0.04483 1.98541 A15 1.90648 0.00750 0.00579 0.00000 0.00440 1.91087 A16 1.94801 0.01519 0.06072 0.00000 0.05917 2.00718 A17 1.92724 -0.00346 0.00582 0.00000 -0.00423 1.92301 A18 1.95152 0.00966 0.08166 0.00000 0.07490 2.02642 A19 1.83957 -0.04965 -0.15619 0.00000 -0.15223 1.68735 A20 1.89978 0.00247 -0.01961 0.00000 -0.02373 1.87605 A21 1.91952 0.01144 0.02271 0.00000 0.01104 1.93057 A22 1.95382 0.02154 0.07233 0.00000 0.07531 2.02913 A23 2.17877 -0.00688 -0.01101 0.00000 -0.00967 2.16910 A24 1.93407 0.01073 0.03282 0.00000 0.02990 1.96398 A25 2.17031 -0.00387 -0.02186 0.00000 -0.02043 2.14988 A26 2.14231 -0.00045 0.00102 0.00000 0.00097 2.14328 A27 2.14212 -0.00048 0.00058 0.00000 0.00053 2.14265 A28 1.99873 0.00092 -0.00165 0.00000 -0.00170 1.99703 A29 1.91254 0.00147 -0.01025 0.00000 -0.01273 1.89980 A30 2.18620 -0.00402 0.00384 0.00000 0.00506 2.19126 A31 2.18444 0.00254 0.00639 0.00000 0.00762 2.19205 A32 2.14593 0.00158 0.00826 0.00000 0.00821 2.15414 A33 2.14604 0.00088 0.00841 0.00000 0.00836 2.15439 A34 1.99120 -0.00247 -0.01671 0.00000 -0.01676 1.97444 D1 -3.14068 0.00080 0.00291 0.00000 -0.00075 -3.14144 D2 1.03170 -0.00100 -0.01271 0.00000 -0.01721 1.01450 D3 -1.04113 0.00232 -0.00384 0.00000 -0.00775 -1.04888 D4 -0.96513 0.01697 0.12274 0.00000 0.12547 -0.83965 D5 -3.07593 0.01518 0.10712 0.00000 0.10902 -2.96690 D6 1.13443 0.01849 0.11599 0.00000 0.11848 1.25291 D7 0.00501 -0.00220 0.00820 0.00000 0.00945 0.01446 D8 2.18722 0.01893 0.15771 0.00000 0.15771 2.34494 D9 -2.18239 -0.02191 -0.15179 0.00000 -0.15068 -2.33308 D10 -0.00018 -0.00079 -0.00229 0.00000 -0.00242 -0.00260 D11 -1.00596 0.01405 0.06622 0.00000 0.06207 -0.94389 D12 1.05248 0.00217 -0.00699 0.00000 -0.00472 1.04776 D13 -3.12247 0.00645 0.03914 0.00000 0.03621 -3.08626 D14 -1.06404 -0.00543 -0.03407 0.00000 -0.03057 -1.09461 D15 1.04972 0.00169 0.02305 0.00000 0.02136 1.07108 D16 3.10816 -0.01019 -0.05015 0.00000 -0.04543 3.06272 D17 1.02879 -0.00585 -0.01866 0.00000 -0.01663 1.01216 D18 -2.10830 -0.00258 -0.00970 0.00000 -0.00903 -2.11733 D19 3.12585 -0.00507 -0.03038 0.00000 -0.02887 3.09698 D20 -0.01124 -0.00179 -0.02142 0.00000 -0.02127 -0.03251 D21 -1.05459 -0.00696 -0.03079 0.00000 -0.02889 -1.08348 D22 2.09150 -0.00369 -0.02184 0.00000 -0.02129 2.07021 D23 -3.12819 0.00198 0.02783 0.00000 0.03179 -3.09640 D24 0.98636 -0.01220 -0.07812 0.00000 -0.08114 0.90522 D25 -1.04701 -0.00785 -0.01563 0.00000 -0.01002 -1.05702 D26 3.06754 -0.02202 -0.12158 0.00000 -0.12294 2.94460 D27 1.02639 -0.00472 -0.02343 0.00000 -0.01876 1.00763 D28 -1.14224 -0.01889 -0.12938 0.00000 -0.13169 -1.27393 D29 1.01918 -0.00932 -0.03802 0.00000 -0.03587 0.98331 D30 3.13622 -0.00079 -0.00981 0.00000 -0.01040 3.12581 D31 -1.03629 0.00505 0.00559 0.00000 0.00456 -1.03173 D32 2.11839 0.00544 0.03194 0.00000 0.03005 2.14844 D33 -1.01554 0.00914 0.04731 0.00000 0.04459 -0.97095 D34 -0.01020 -0.00148 -0.01934 0.00000 -0.02028 -0.03049 D35 3.13905 0.00222 -0.00397 0.00000 -0.00574 3.13331 D36 -2.08446 0.01131 0.03805 0.00000 0.03654 -2.04792 D37 1.06479 0.01501 0.05342 0.00000 0.05108 1.11587 D38 -0.00781 -0.00356 -0.01718 0.00000 -0.01493 -0.02274 D39 -2.05291 0.01518 0.08442 0.00000 0.08324 -1.96967 D40 -1.56342 0.00009 0.01451 0.00000 0.01373 -1.54969 D41 1.58626 0.00189 0.03066 0.00000 0.02988 1.61613 D42 1.56950 -0.00404 -0.00289 0.00000 -0.00210 1.56740 D43 -1.56401 -0.00224 0.01326 0.00000 0.01405 -1.54996 D44 -0.00548 0.00118 -0.01276 0.00000 -0.01375 -0.01923 D45 3.13162 -0.00211 -0.02170 0.00000 -0.02136 3.11025 D46 -3.13946 0.00487 0.00252 0.00000 0.00055 -3.13890 D47 -0.00236 0.00158 -0.00642 0.00000 -0.00706 -0.00942 D48 -1.58685 -0.00253 -0.03107 0.00000 -0.03036 -1.61721 D49 1.56269 -0.00073 -0.01519 0.00000 -0.01447 1.54822 D50 1.55993 0.00125 -0.02075 0.00000 -0.02146 1.53847 D51 -1.57371 0.00305 -0.00487 0.00000 -0.00558 -1.57929 Item Value Threshold Converged? Maximum Force 0.122463 0.000450 NO RMS Force 0.020080 0.000300 NO Maximum Displacement 0.267658 0.001800 NO RMS Displacement 0.060297 0.001200 NO Predicted change in Energy=-7.961005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752677 1.293256 -0.093209 2 6 0 0.755199 1.191005 -0.003686 3 6 0 -0.099737 3.552614 0.005507 4 6 0 -1.173549 2.515595 -0.076947 5 1 0 -1.244328 0.708444 -0.864794 6 1 0 -1.921388 2.663750 -0.847061 7 1 0 -0.483772 4.586625 0.063674 8 1 0 1.087543 0.090898 -0.021353 9 16 0 1.384310 1.960313 1.455237 10 8 0 0.687372 3.405832 1.221700 11 8 0 0.778032 1.270344 2.619864 12 6 0 0.786415 3.293810 -1.208220 13 6 0 1.071102 4.241150 -2.187265 14 1 0 0.447514 4.383453 -3.071017 15 1 0 1.949340 4.888555 -2.145465 16 6 0 1.275594 1.956748 -1.251611 17 6 0 2.063102 1.427635 -2.239439 18 1 0 3.137129 1.478203 -2.231481 19 1 0 1.670224 0.938588 -3.111338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513988 0.000000 3 C 2.353885 2.511612 0.000000 4 C 1.292869 2.340934 1.495085 0.000000 5 H 1.085850 2.229906 3.186977 1.972691 0.000000 6 H 1.952545 3.169286 2.198947 1.083646 2.069286 7 H 3.308051 3.615221 1.104556 2.187402 4.059654 8 H 2.199372 1.149347 3.659758 3.315838 2.555460 9 S 2.722014 1.765239 2.615250 3.032914 3.722829 10 O 2.875013 2.532119 1.456094 2.437628 3.919289 11 O 3.115182 2.624848 3.579678 3.554168 4.067987 12 C 2.759397 2.423565 1.524919 2.393084 3.305446 13 C 4.049854 3.764465 2.579379 3.531209 4.426077 14 H 4.456133 4.437895 3.233385 3.883451 4.608193 15 H 4.943564 4.436786 3.257320 4.434201 5.414145 16 C 2.428168 1.553863 2.453297 2.773165 2.838643 17 C 3.543018 2.600999 3.772690 4.041774 3.653214 18 H 4.442635 3.274010 4.447988 4.929517 4.653765 19 H 3.886560 3.249383 4.436285 4.447643 3.687077 6 7 8 9 10 6 H 0.000000 7 H 2.567806 0.000000 8 H 4.044134 4.763173 0.000000 9 S 4.089381 3.510511 2.400645 0.000000 10 O 3.411171 2.026542 3.562878 1.621662 0.000000 11 O 4.609557 4.373097 2.909108 1.483235 2.554093 12 C 2.803499 2.214150 3.428990 3.038041 2.434517 13 C 3.638590 2.757483 4.681457 4.309076 3.530729 14 H 3.676283 3.276410 5.304349 5.218828 4.409160 15 H 4.649532 3.300227 5.317147 4.675352 3.889580 16 C 3.299122 3.426601 2.242832 2.709033 2.926280 17 C 4.398052 4.665846 2.767397 3.794092 4.217272 18 H 5.376870 5.295370 3.318145 4.110558 4.652045 19 H 4.582883 5.294202 3.256702 4.688206 5.082176 11 12 13 14 15 11 O 0.000000 12 C 4.329978 0.000000 13 C 5.658627 1.391772 0.000000 14 H 6.495138 2.184534 1.090931 0.000000 15 H 6.096866 2.184957 1.091871 1.835008 0.000000 16 C 3.963210 1.424399 2.477046 3.144018 3.138216 17 C 5.028813 2.485146 2.983732 3.469655 3.464064 18 H 5.398526 3.141552 3.450260 4.047138 3.612304 19 H 5.809711 3.154370 3.481347 3.655645 4.075911 16 17 18 19 16 C 0.000000 17 C 1.369647 0.000000 18 H 2.157420 1.075246 0.000000 19 H 2.156610 1.074117 1.793639 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 -0.365596 -0.001982 1.755461 2 6 0 -0.361291 0.928548 0.561202 3 6 0 0.311528 -1.427396 0.008902 4 6 0 -0.026480 -1.211402 1.449171 5 1 0 0.137993 0.342043 2.653858 6 1 0 0.687972 -1.593010 2.169047 7 1 0 0.554183 -2.476214 -0.238375 8 1 0 -0.667370 1.990910 0.875373 9 16 0 -1.444570 0.369977 -0.715738 10 8 0 -0.820767 -1.120541 -0.853628 11 8 0 -2.812880 0.312756 -0.146144 12 6 0 1.447315 -0.450536 -0.275898 13 6 0 2.696179 -0.821601 -0.765466 14 1 0 3.526135 -1.102433 -0.115515 15 1 0 2.933069 -0.834525 -1.831251 16 6 0 1.102878 0.894529 0.042029 17 6 0 1.931422 1.978770 -0.075741 18 1 0 2.026419 2.556368 -0.977689 19 1 0 2.568160 2.325925 0.716582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7299153 0.9492219 0.8638973 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 352.0648324002 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.003890 -0.015035 0.009035 Ang= -2.06 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) = 0.192569224006 A.U. after 38 cycles NFock= 37 Conv=0.67D-08 -V/T= 1.0056 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 0.050835103 -0.062861502 -0.026297762 2 6 -0.015817590 -0.054364308 -0.038710679 3 6 -0.017737909 0.019866082 0.019383757 4 6 -0.017577382 0.068084894 -0.026788327 5 1 -0.006741767 -0.033903769 0.017549792 6 1 -0.028880553 0.021658216 0.014838356 7 1 0.002794422 0.003545038 0.001288767 8 1 -0.003278647 0.015240740 -0.002792919 9 16 0.019003579 -0.026094402 0.049027752 10 8 -0.017600757 0.037122963 -0.023120604 11 8 0.007402312 0.007579648 -0.015542447 12 6 0.028916794 -0.002159365 -0.006803953 13 6 -0.004430925 0.005149850 0.004251393 14 1 -0.004756594 0.006459102 0.011355174 15 1 0.003065473 -0.013517775 -0.004831375 16 6 0.002657657 0.017077471 0.026299193 17 6 0.004231545 -0.010590794 -0.000960039 18 1 -0.001733026 0.012193876 -0.005360869 19 1 -0.000351734 -0.010485965 0.007214791 ------------------------------------------------------------------- Cartesian Forces: Max 0.068084894 RMS 0.023254464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104847418 RMS 0.014138810 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.00723 0.01066 0.01455 0.01557 Eigenvalues --- 0.02367 0.02933 0.03069 0.03070 0.03073 Eigenvalues --- 0.03147 0.05290 0.05760 0.06501 0.07031 Eigenvalues --- 0.08468 0.09469 0.09854 0.10568 0.11484 Eigenvalues --- 0.12520 0.13084 0.14862 0.15995 0.16000 Eigenvalues --- 0.16000 0.16008 0.19166 0.20960 0.23334 Eigenvalues --- 0.24992 0.25193 0.27527 0.27613 0.28212 Eigenvalues --- 0.29407 0.29737 0.31382 0.31452 0.31517 Eigenvalues --- 0.31580 0.32752 0.33863 0.33875 0.33875 Eigenvalues --- 0.34337 0.45408 0.50939 0.60500 0.61317 Eigenvalues --- 0.65156 RFO step: Lambda=-7.21853328D-02 EMin= 5.55161880D-03 Quartic linear search produced a step of 0.00578. Iteration 1 RMS(Cart)= 0.07052565 RMS(Int)= 0.00547504 Iteration 2 RMS(Cart)= 0.00524473 RMS(Int)= 0.00161982 Iteration 3 RMS(Cart)= 0.00003884 RMS(Int)= 0.00161922 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00161922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86102 -0.00514 -0.00009 -0.01707 -0.01661 2.84441 R2 2.44317 0.10485 -0.00168 0.17516 0.17495 2.61812 R3 2.05196 0.00884 -0.00025 0.00888 0.00863 2.06059 R4 2.17195 -0.01549 0.00021 -0.02737 -0.02716 2.14479 R5 3.33582 0.02968 0.00175 0.12031 0.12228 3.45810 R6 2.93638 -0.00823 0.00020 -0.01577 -0.01582 2.92055 R7 2.82530 0.01197 -0.00023 0.02250 0.02290 2.84820 R8 2.08731 0.00241 -0.00012 0.00000 -0.00012 2.08719 R9 2.75162 -0.01220 -0.00051 -0.05747 -0.05855 2.69306 R10 2.88168 0.01325 -0.00001 0.02868 0.02825 2.90993 R11 2.04779 0.01235 -0.00026 0.01632 0.01605 2.06385 R12 3.06450 0.03817 0.00073 0.08133 0.08138 3.14588 R13 2.80291 -0.01876 -0.00136 -0.10366 -0.10502 2.69788 R14 2.63007 -0.01013 0.00048 0.00911 0.00959 2.63966 R15 2.69172 0.01469 -0.00073 -0.01073 -0.01234 2.67938 R16 2.06156 -0.00564 -0.00005 -0.01499 -0.01504 2.04652 R17 2.06334 -0.00573 -0.00005 -0.01489 -0.01493 2.04841 R18 2.58826 0.00402 0.00032 0.02060 0.02092 2.60918 R19 2.03192 -0.00120 -0.00017 -0.01072 -0.01088 2.02104 R20 2.02979 -0.00095 -0.00018 -0.01054 -0.01072 2.01907 A1 1.96853 -0.00378 0.00019 0.00378 0.00275 1.97128 A2 2.04496 -0.00100 0.00051 0.04393 0.03571 2.08067 A3 1.95060 0.01471 0.00008 0.10169 0.09445 2.04505 A4 1.93021 -0.00453 0.00005 0.00543 0.00495 1.93516 A5 1.95453 0.00378 0.00019 0.00488 0.00544 1.95997 A6 1.82635 0.00596 -0.00029 0.00414 0.00363 1.82998 A7 1.90370 0.00288 -0.00005 0.00140 0.00120 1.90490 A8 1.94175 0.00761 0.00009 0.03324 0.03289 1.97463 A9 1.90671 -0.01573 0.00001 -0.04916 -0.04872 1.85798 A10 1.98505 -0.00138 0.00026 0.02825 0.02754 2.01259 A11 1.94377 0.00817 0.00015 0.01671 0.01640 1.96017 A12 1.82943 0.00047 -0.00028 -0.00909 -0.00912 1.82031 A13 1.81144 -0.00274 -0.00040 -0.03297 -0.03294 1.77850 A14 1.98541 0.00945 0.00026 0.04527 0.04433 2.02973 A15 1.91087 -0.01435 0.00003 -0.05012 -0.04971 1.86116 A16 2.00718 -0.01238 0.00034 -0.01196 -0.01173 1.99546 A17 1.92301 0.01635 -0.00002 0.10195 0.09539 2.01840 A18 2.02642 0.00395 0.00043 0.05080 0.04385 2.07027 A19 1.68735 -0.00029 -0.00088 -0.02223 -0.02264 1.66471 A20 1.87605 -0.00080 -0.00014 -0.01063 -0.01075 1.86530 A21 1.93057 0.00407 0.00006 0.01157 0.01100 1.94157 A22 2.02913 0.00904 0.00044 0.04860 0.04880 2.07794 A23 2.16910 -0.01233 -0.00006 -0.03879 -0.03884 2.13026 A24 1.96398 0.00581 0.00017 0.02718 0.02730 1.99127 A25 2.14988 0.00657 -0.00012 0.01177 0.01168 2.16156 A26 2.14328 -0.00078 0.00001 -0.00306 -0.00307 2.14021 A27 2.14265 -0.00216 0.00000 -0.00832 -0.00833 2.13432 A28 1.99703 0.00293 -0.00001 0.01121 0.01119 2.00821 A29 1.89980 0.01219 -0.00007 0.03243 0.03241 1.93221 A30 2.19126 -0.01652 0.00003 -0.04584 -0.04585 2.14541 A31 2.19205 0.00435 0.00004 0.01348 0.01349 2.20554 A32 2.15414 -0.00125 0.00005 -0.00256 -0.00252 2.15161 A33 2.15439 -0.00039 0.00005 0.00028 0.00032 2.15471 A34 1.97444 0.00163 -0.00010 0.00213 0.00203 1.97647 D1 -3.14144 -0.00247 0.00000 -0.01813 -0.01798 3.12377 D2 1.01450 -0.00557 -0.00010 -0.02717 -0.02690 0.98760 D3 -1.04888 0.00771 -0.00004 0.02656 0.02621 -1.02267 D4 -0.83965 0.01484 0.00073 0.18557 0.18658 -0.65307 D5 -2.96690 0.01174 0.00063 0.17653 0.17766 -2.78924 D6 1.25291 0.02501 0.00069 0.23026 0.23077 1.48367 D7 0.01446 -0.00173 0.00005 -0.00061 -0.00008 0.01438 D8 2.34494 0.00848 0.00091 0.16316 0.16785 2.51279 D9 -2.33308 -0.01102 -0.00087 -0.16810 -0.17276 -2.50584 D10 -0.00260 -0.00081 -0.00001 -0.00432 -0.00483 -0.00743 D11 -0.94389 -0.00504 0.00036 0.00315 0.00337 -0.94052 D12 1.04776 -0.00097 -0.00003 0.00397 0.00375 1.05151 D13 -3.08626 -0.00385 0.00021 -0.00801 -0.00748 -3.09374 D14 -1.09461 0.00022 -0.00018 -0.00719 -0.00710 -1.10171 D15 1.07108 -0.00520 0.00012 -0.01910 -0.01839 1.05269 D16 3.06272 -0.00113 -0.00026 -0.01828 -0.01801 3.04471 D17 1.01216 0.00320 -0.00010 -0.00574 -0.00533 1.00683 D18 -2.11733 0.00142 -0.00005 -0.01110 -0.01074 -2.12808 D19 3.09698 0.00531 -0.00017 0.02048 0.02075 3.11773 D20 -0.03251 0.00353 -0.00012 0.01511 0.01534 -0.01718 D21 -1.08348 0.00339 -0.00017 0.01102 0.01016 -1.07332 D22 2.07021 0.00161 -0.00012 0.00565 0.00475 2.07496 D23 -3.09640 0.00194 0.00018 0.02939 0.02972 -3.06668 D24 0.90522 -0.01406 -0.00047 -0.16592 -0.16677 0.73845 D25 -1.05702 0.00318 -0.00006 0.01751 0.01746 -1.03956 D26 2.94460 -0.01283 -0.00071 -0.17779 -0.17903 2.76557 D27 1.00763 -0.00944 -0.00011 -0.03888 -0.03864 0.96900 D28 -1.27393 -0.02544 -0.00076 -0.23419 -0.23512 -1.50906 D29 0.98331 0.00136 -0.00021 -0.01917 -0.01907 0.96424 D30 3.12581 0.00243 -0.00006 0.00338 0.00214 3.12795 D31 -1.03173 0.00471 0.00003 0.01242 0.01236 -1.01937 D32 2.14844 0.00019 0.00017 0.02305 0.02273 2.17117 D33 -0.97095 -0.00238 0.00026 0.01464 0.01437 -0.95658 D34 -0.03049 -0.00435 -0.00012 -0.03448 -0.03542 -0.06591 D35 3.13331 -0.00692 -0.00003 -0.04289 -0.04378 3.08953 D36 -2.04792 0.00280 0.00021 0.01232 0.01307 -2.03485 D37 1.11587 0.00023 0.00030 0.00391 0.00471 1.12058 D38 -0.02274 0.00195 -0.00009 0.00909 0.00912 -0.01361 D39 -1.96967 0.00185 0.00048 0.02766 0.02829 -1.94137 D40 -1.54969 0.00948 0.00008 0.08505 0.08512 -1.46457 D41 1.61613 0.01016 0.00017 0.09409 0.09426 1.71039 D42 1.56740 0.01227 -0.00001 0.09442 0.09441 1.66181 D43 -1.54996 0.01295 0.00008 0.10346 0.10355 -1.44641 D44 -0.01923 0.00155 -0.00008 0.00067 0.00036 -0.01887 D45 3.11025 0.00315 -0.00012 0.00552 0.00549 3.11575 D46 -3.13890 -0.00070 0.00000 -0.00689 -0.00743 3.13685 D47 -0.00942 0.00090 -0.00004 -0.00203 -0.00230 -0.01172 D48 -1.61721 -0.01025 -0.00018 -0.09476 -0.09488 -1.71209 D49 1.54822 -0.00966 -0.00008 -0.08650 -0.08653 1.46168 D50 1.53847 -0.01234 -0.00012 -0.10102 -0.10119 1.43727 D51 -1.57929 -0.01175 -0.00003 -0.09276 -0.09284 -1.67214 Item Value Threshold Converged? Maximum Force 0.104847 0.000450 NO RMS Force 0.014139 0.000300 NO Maximum Displacement 0.332695 0.001800 NO RMS Displacement 0.072062 0.001200 NO Predicted change in Energy=-5.384656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747135 1.238792 -0.146018 2 6 0 0.752341 1.148583 -0.050839 3 6 0 -0.129842 3.587074 -0.018157 4 6 0 -1.212660 2.543379 -0.117508 5 1 0 -1.283602 0.532389 -0.780217 6 1 0 -2.081366 2.749126 -0.746627 7 1 0 -0.485094 4.628229 0.080344 8 1 0 1.093709 0.066189 -0.058504 9 16 0 1.403785 1.972654 1.447569 10 8 0 0.662440 3.434514 1.156555 11 8 0 0.820877 1.311547 2.570674 12 6 0 0.793834 3.291752 -1.214316 13 6 0 1.102658 4.262640 -2.169925 14 1 0 0.458523 4.477091 -3.013684 15 1 0 2.021821 4.836235 -2.136491 16 6 0 1.275354 1.958884 -1.258486 17 6 0 2.092120 1.415209 -2.229924 18 1 0 3.155279 1.531254 -2.235064 19 1 0 1.724382 0.861277 -3.066287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505199 0.000000 3 C 2.431424 2.593367 0.000000 4 C 1.385451 2.410629 1.507204 0.000000 5 H 1.090418 2.248722 3.353058 2.118560 0.000000 6 H 2.102857 3.328025 2.245277 1.092141 2.356157 7 H 3.407078 3.695455 1.104495 2.217001 4.260761 8 H 2.184345 1.134974 3.727644 3.385157 2.527809 9 S 2.775703 1.829946 2.665843 3.101770 3.776168 10 O 2.916297 2.586767 1.425108 2.435848 3.995058 11 O 3.137574 2.627468 3.575463 3.588733 4.032914 12 C 2.780376 2.438970 1.539866 2.406048 3.481130 13 C 4.081861 3.782935 2.570127 3.539629 4.641153 14 H 4.490401 4.465842 3.179856 3.862632 4.856341 15 H 4.956884 4.422703 3.267629 4.449197 5.593603 16 C 2.417970 1.545490 2.482739 2.798871 2.968482 17 C 3.526352 2.571868 3.813925 4.081255 3.778428 18 H 4.436044 3.269768 4.464649 4.958562 4.776817 19 H 3.844332 3.181247 4.489901 4.488985 3.792395 6 7 8 9 10 6 H 0.000000 7 H 2.600575 0.000000 8 H 4.213402 4.829503 0.000000 9 S 4.190904 3.534013 2.449288 0.000000 10 O 3.408860 1.974846 3.606656 1.664727 0.000000 11 O 4.636176 4.348296 2.921974 1.427658 2.555743 12 C 2.963097 2.257868 3.439488 3.032770 2.378796 13 C 3.801909 2.778187 4.697699 4.291966 3.456161 14 H 3.817911 3.238250 5.347205 5.202740 4.303422 15 H 4.808730 3.352946 5.285144 4.628990 3.828432 16 C 3.486266 3.466561 2.248387 2.709136 2.895784 17 C 4.625741 4.722591 2.744401 3.782658 4.194021 18 H 5.578629 5.310808 3.336749 4.101749 4.619494 19 H 4.840301 5.382657 3.174377 4.659703 5.057831 11 12 13 14 15 11 O 0.000000 12 C 4.271778 0.000000 13 C 5.591210 1.396848 0.000000 14 H 6.429387 2.180639 1.082972 0.000000 15 H 6.001924 2.178024 1.083969 1.828211 0.000000 16 C 3.909994 1.417868 2.483513 3.176366 3.099557 17 C 4.967146 2.497683 3.015045 3.557814 3.423023 18 H 5.347225 3.117323 3.417304 4.068993 3.495331 19 H 5.726639 3.194202 3.572013 3.831354 4.093076 16 17 18 19 16 C 0.000000 17 C 1.380718 0.000000 18 H 2.161178 1.069486 0.000000 19 H 2.162062 1.068445 1.785292 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 -0.359839 0.043435 1.794094 2 6 0 -0.359697 0.963502 0.602833 3 6 0 0.332331 -1.466570 0.018535 4 6 0 0.000518 -1.255349 1.473509 5 1 0 -0.034563 0.425962 2.762020 6 1 0 0.591210 -1.781545 2.226484 7 1 0 0.549836 -2.510422 -0.269516 8 1 0 -0.677311 2.011493 0.901164 9 16 0 -1.451925 0.364152 -0.737509 10 8 0 -0.761257 -1.147228 -0.837630 11 8 0 -2.771535 0.295094 -0.197076 12 6 0 1.436856 -0.434091 -0.273355 13 6 0 2.677585 -0.803965 -0.797733 14 1 0 3.491211 -1.159087 -0.177467 15 1 0 2.905643 -0.727237 -1.854658 16 6 0 1.083331 0.899607 0.053172 17 6 0 1.886846 2.014864 -0.077011 18 1 0 2.013913 2.542245 -0.998707 19 1 0 2.465612 2.420633 0.724210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598726 0.9563797 0.8680549 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 350.8215588261 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000568 0.002212 -0.004664 Ang= 0.60 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) = 0.144225934450 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 1.0042 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 0.001498107 0.050127020 -0.020443001 2 6 -0.019382333 -0.030682428 -0.028019511 3 6 -0.025982925 -0.007188104 0.000371775 4 6 0.017739504 -0.040807038 -0.028636185 5 1 -0.001201473 -0.012092779 0.020822630 6 1 -0.008074646 0.008356553 0.020589527 7 1 0.000052951 0.002445440 -0.004349781 8 1 -0.001542454 0.012541883 -0.002449835 9 16 0.014052684 0.001276990 -0.013820132 10 8 -0.000692298 0.018101412 -0.002668475 11 8 -0.009873892 -0.012919746 0.022195544 12 6 0.026064934 0.028066682 -0.011358387 13 6 -0.007005485 -0.007571390 0.013884539 14 1 -0.008275627 0.012506602 0.013485311 15 1 0.006843865 -0.015949671 -0.009876828 16 6 0.021970373 -0.005162565 0.021117517 17 6 -0.005787926 -0.001247132 0.009515715 18 1 0.000466070 0.017971344 -0.009346400 19 1 -0.000869428 -0.017773070 0.008985975 ------------------------------------------------------------------- Cartesian Forces: Max 0.050127020 RMS 0.016735728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027474938 RMS 0.008001558 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.83D-02 DEPred=-5.38D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 8.4853D-01 2.0939D+00 Trust test= 8.98D-01 RLast= 6.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.00684 0.01051 0.01176 0.01399 Eigenvalues --- 0.01980 0.02305 0.03069 0.03070 0.03072 Eigenvalues --- 0.03079 0.05130 0.05574 0.06606 0.07269 Eigenvalues --- 0.08415 0.09558 0.10592 0.11144 0.11912 Eigenvalues --- 0.12478 0.13761 0.14715 0.15982 0.15999 Eigenvalues --- 0.16000 0.16006 0.19142 0.20810 0.23848 Eigenvalues --- 0.24999 0.27131 0.27470 0.27833 0.28256 Eigenvalues --- 0.29533 0.29989 0.31189 0.31430 0.31493 Eigenvalues --- 0.31582 0.33550 0.33868 0.33875 0.33875 Eigenvalues --- 0.35786 0.45774 0.57643 0.60394 0.62589 Eigenvalues --- 0.69692 RFO step: Lambda=-6.52234242D-02 EMin= 5.54660173D-03 Quartic linear search produced a step of 0.58684. Iteration 1 RMS(Cart)= 0.08691178 RMS(Int)= 0.02200212 Iteration 2 RMS(Cart)= 0.02056644 RMS(Int)= 0.00410550 Iteration 3 RMS(Cart)= 0.00049631 RMS(Int)= 0.00407268 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00407268 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00407268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84441 -0.00448 -0.00975 -0.02033 -0.02822 2.81619 R2 2.61812 -0.02458 0.10267 -0.12785 -0.02132 2.59680 R3 2.06059 -0.00369 0.00507 -0.01482 -0.00975 2.05084 R4 2.14479 -0.01241 -0.01594 -0.03031 -0.04625 2.09854 R5 3.45810 0.00470 0.07176 0.02593 0.09758 3.55567 R6 2.92055 -0.01201 -0.00929 -0.03069 -0.04043 2.88012 R7 2.84820 0.00283 0.01344 -0.00272 0.01210 2.86030 R8 2.08719 0.00190 -0.00007 0.00371 0.00365 2.09084 R9 2.69306 -0.00038 -0.03436 -0.00027 -0.03563 2.65743 R10 2.90993 0.00270 0.01658 0.00667 0.02214 2.93207 R11 2.06385 -0.00386 0.00942 -0.01617 -0.00675 2.05709 R12 3.14588 0.00971 0.04776 0.02461 0.07044 3.21632 R13 2.69788 0.02747 -0.06163 0.05299 -0.00864 2.68924 R14 2.63966 -0.02149 0.00563 -0.02820 -0.02257 2.61709 R15 2.67938 0.01258 -0.00724 0.03070 0.02146 2.70084 R16 2.04652 -0.00311 -0.00883 -0.00789 -0.01672 2.02980 R17 2.04841 -0.00294 -0.00876 -0.00735 -0.01611 2.03229 R18 2.60918 -0.00969 0.01228 -0.01256 -0.00029 2.60889 R19 2.02104 0.00246 -0.00639 0.00507 -0.00132 2.01971 R20 2.01907 0.00248 -0.00629 0.00499 -0.00130 2.01777 A1 1.97128 0.00770 0.00162 0.03348 0.03233 2.00361 A2 2.08067 -0.00313 0.02095 0.01625 0.01559 2.09626 A3 2.04505 0.00179 0.05543 0.03731 0.07385 2.11890 A4 1.93516 0.00361 0.00291 0.02042 0.02109 1.95626 A5 1.95997 -0.00366 0.00319 -0.02395 -0.01906 1.94091 A6 1.82998 0.00438 0.00213 0.03068 0.03235 1.86233 A7 1.90490 -0.00141 0.00070 -0.00572 -0.00522 1.89968 A8 1.97463 0.00007 0.01930 0.00795 0.02527 1.99990 A9 1.85798 -0.00317 -0.02859 -0.03079 -0.05885 1.79913 A10 2.01259 0.00242 0.01616 0.00979 0.02380 2.03639 A11 1.96017 -0.00057 0.00962 -0.00195 0.00840 1.96858 A12 1.82031 0.00297 -0.00535 0.02306 0.01805 1.83836 A13 1.77850 -0.00156 -0.01933 -0.00395 -0.02326 1.75524 A14 2.02973 -0.00112 0.02601 -0.00330 0.02025 2.04998 A15 1.86116 -0.00280 -0.02917 -0.02861 -0.05740 1.80376 A16 1.99546 0.00185 -0.00688 0.01650 0.00816 2.00362 A17 2.01840 0.00434 0.05598 0.04686 0.08562 2.10402 A18 2.07027 -0.00011 0.02573 0.02354 0.02980 2.10007 A19 1.66471 -0.00118 -0.01328 -0.00325 -0.01707 1.64764 A20 1.86530 0.00233 -0.00631 0.01033 0.00431 1.86962 A21 1.94157 -0.00116 0.00646 0.00057 0.00718 1.94875 A22 2.07794 -0.00278 0.02864 -0.01066 0.01719 2.09513 A23 2.13026 -0.00517 -0.02279 -0.01695 -0.03933 2.09093 A24 1.99127 -0.00619 0.01602 -0.01846 -0.00332 1.98795 A25 2.16156 0.01133 0.00685 0.03522 0.04249 2.20405 A26 2.14021 -0.00011 -0.00180 -0.00022 -0.00203 2.13818 A27 2.13432 -0.00145 -0.00489 -0.00635 -0.01125 2.12307 A28 2.00821 0.00156 0.00657 0.00659 0.01314 2.02135 A29 1.93221 0.00261 0.01902 0.00774 0.02637 1.95858 A30 2.14541 -0.00825 -0.02690 -0.02560 -0.05243 2.09298 A31 2.20554 0.00561 0.00791 0.01769 0.02564 2.23118 A32 2.15161 -0.00157 -0.00148 -0.00680 -0.00829 2.14332 A33 2.15471 -0.00068 0.00019 -0.00273 -0.00256 2.15215 A34 1.97647 0.00224 0.00119 0.00942 0.01060 1.98706 D1 3.12377 -0.00120 -0.01055 -0.00824 -0.01823 3.10554 D2 0.98760 0.00060 -0.01578 0.00135 -0.01300 0.97460 D3 -1.02267 0.00361 0.01538 0.03174 0.04755 -0.97512 D4 -0.65307 0.00920 0.10949 0.13605 0.24452 -0.40855 D5 -2.78924 0.01101 0.10426 0.14564 0.24975 -2.53949 D6 1.48367 0.01402 0.13542 0.17603 0.31030 1.79397 D7 0.01438 -0.00095 -0.00005 -0.00466 -0.00397 0.01041 D8 2.51279 0.00750 0.09850 0.12578 0.23288 2.74566 D9 -2.50584 -0.00915 -0.10138 -0.13760 -0.24754 -2.75338 D10 -0.00743 -0.00069 -0.00283 -0.00716 -0.01069 -0.01812 D11 -0.94052 0.00236 0.00198 0.00689 0.00715 -0.93337 D12 1.05151 0.00123 0.00220 0.00876 0.00947 1.06098 D13 -3.09374 0.00127 -0.00439 0.00129 -0.00306 -3.09679 D14 -1.10171 0.00014 -0.00417 0.00316 -0.00074 -1.10245 D15 1.05269 0.00388 -0.01079 0.01344 0.00356 1.05624 D16 3.04471 0.00275 -0.01057 0.01530 0.00587 3.05058 D17 1.00683 -0.00835 -0.00313 -0.05621 -0.05853 0.94829 D18 -2.12808 -0.00487 -0.00630 -0.02967 -0.03568 -2.16375 D19 3.11773 -0.00101 0.01217 -0.00652 0.00664 3.12436 D20 -0.01718 0.00247 0.00900 0.02003 0.02949 0.01231 D21 -1.07332 -0.00481 0.00596 -0.02933 -0.02431 -1.09763 D22 2.07496 -0.00133 0.00279 -0.00278 -0.00146 2.07350 D23 -3.06668 0.00008 0.01744 0.00023 0.01745 -3.04923 D24 0.73845 -0.01042 -0.09786 -0.14338 -0.24075 0.49771 D25 -1.03956 -0.00070 0.01025 0.00042 0.00978 -1.02978 D26 2.76557 -0.01119 -0.10506 -0.14319 -0.24842 2.51715 D27 0.96900 -0.00257 -0.02267 -0.02107 -0.04376 0.92524 D28 -1.50906 -0.01307 -0.13798 -0.16468 -0.30196 -1.81102 D29 0.96424 -0.00443 -0.01119 -0.03325 -0.04294 0.92129 D30 3.12795 -0.00281 0.00125 -0.02501 -0.02476 3.10319 D31 -1.01937 -0.00607 0.00725 -0.04322 -0.03558 -1.05495 D32 2.17117 0.00365 0.01334 0.02008 0.03279 2.20396 D33 -0.95658 0.00604 0.00843 0.03401 0.04156 -0.91502 D34 -0.06591 -0.00122 -0.02079 -0.00964 -0.03116 -0.09706 D35 3.08953 0.00117 -0.02569 0.00429 -0.02239 3.06714 D36 -2.03485 0.00315 0.00767 0.01592 0.02464 -2.01021 D37 1.12058 0.00555 0.00276 0.02985 0.03341 1.15399 D38 -0.01361 0.00188 0.00535 0.02037 0.02592 0.01230 D39 -1.94137 0.00014 0.01660 0.01032 0.02717 -1.91421 D40 -1.46457 0.01853 0.04995 0.19753 0.24752 -1.21704 D41 1.71039 0.01847 0.05531 0.19689 0.25224 1.96263 D42 1.66181 0.01574 0.05540 0.18173 0.23709 1.89890 D43 -1.44641 0.01568 0.06076 0.18109 0.24181 -1.20460 D44 -0.01887 0.00124 0.00021 0.01277 0.01302 -0.00585 D45 3.11575 -0.00245 0.00322 -0.01511 -0.01243 3.10332 D46 3.13685 0.00384 -0.00436 0.02748 0.02323 -3.12310 D47 -0.01172 0.00015 -0.00135 -0.00040 -0.00222 -0.01394 D48 -1.71209 -0.01898 -0.05568 -0.20316 -0.25866 -1.97076 D49 1.46168 -0.01862 -0.05078 -0.19902 -0.24962 1.21206 D50 1.43727 -0.01491 -0.05938 -0.17224 -0.23180 1.20547 D51 -1.67214 -0.01456 -0.05448 -0.16810 -0.22276 -1.89489 Item Value Threshold Converged? Maximum Force 0.027475 0.000450 NO RMS Force 0.008002 0.000300 NO Maximum Displacement 0.397590 0.001800 NO RMS Displacement 0.102726 0.001200 NO Predicted change in Energy=-5.480356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750363 1.240160 -0.213137 2 6 0 0.733004 1.120402 -0.134569 3 6 0 -0.160931 3.597546 -0.073707 4 6 0 -1.227451 2.528278 -0.174731 5 1 0 -1.340498 0.430768 -0.630756 6 1 0 -2.208607 2.767291 -0.581156 7 1 0 -0.512217 4.639360 0.050381 8 1 0 1.066850 0.061273 -0.132287 9 16 0 1.404134 1.972458 1.402939 10 8 0 0.643214 3.458381 1.071512 11 8 0 0.822782 1.324312 2.528596 12 6 0 0.821908 3.307991 -1.238867 13 6 0 1.133554 4.310793 -2.141765 14 1 0 0.423227 4.687486 -2.854005 15 1 0 2.119560 4.737056 -2.193407 16 6 0 1.301235 1.961927 -1.271149 17 6 0 2.146116 1.385842 -2.198651 18 1 0 3.178966 1.647635 -2.282273 19 1 0 1.822940 0.667859 -2.919873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490265 0.000000 3 C 2.433956 2.634211 0.000000 4 C 1.374168 2.413941 1.513606 0.000000 5 H 1.085256 2.240805 3.424933 2.149485 0.000000 6 H 2.143372 3.400700 2.267114 1.088566 2.493073 7 H 3.417706 3.737358 1.106425 2.240290 4.343068 8 H 2.167619 1.110501 3.743808 3.369233 2.486025 9 S 2.791025 1.881581 2.696447 3.118207 3.747763 10 O 2.917685 2.632269 1.406251 2.432612 3.999909 11 O 3.162114 2.672468 3.592668 3.600134 3.931883 12 C 2.792863 2.452126 1.551584 2.437254 3.650234 13 C 4.086262 3.790498 2.541904 3.552594 4.843415 14 H 4.498395 4.496152 3.042904 3.816468 5.115976 15 H 4.938239 4.386518 3.315456 4.489569 5.740905 16 C 2.418551 1.524094 2.499409 2.813740 3.119824 17 C 3.514695 2.515508 3.837901 4.096629 3.940424 18 H 4.459482 3.297474 4.453630 4.963242 4.963247 19 H 3.778338 3.025008 4.540867 4.505757 3.911983 6 7 8 9 10 6 H 0.000000 7 H 2.604078 0.000000 8 H 4.272310 4.846204 0.000000 9 S 4.197653 3.551644 2.474532 0.000000 10 O 3.367759 1.942277 3.628904 1.702002 0.000000 11 O 4.576250 4.348944 2.955526 1.423084 2.590288 12 C 3.147851 2.283548 3.438850 3.016914 2.322154 13 C 3.998492 2.760801 4.701156 4.255109 3.360385 14 H 3.972348 3.051693 5.405909 5.143455 4.119318 15 H 5.021191 3.459824 5.217217 4.592226 3.804511 16 C 3.666564 3.493379 2.228099 2.676087 2.856646 17 C 4.846474 4.765528 2.681261 3.723722 4.153083 18 H 5.759633 5.293063 3.405880 4.103209 4.577850 19 H 5.111809 5.481623 2.951314 4.534763 5.010980 11 12 13 14 15 11 O 0.000000 12 C 4.257788 0.000000 13 C 5.552290 1.384905 0.000000 14 H 6.359480 2.161163 1.074126 0.000000 15 H 5.968732 2.153433 1.075442 1.821097 0.000000 16 C 3.882464 1.429225 2.510630 3.271851 3.036702 17 C 4.909365 2.523761 3.095781 3.781361 3.351323 18 H 5.366619 3.066137 3.360932 4.142664 3.267224 19 H 5.578266 3.286053 3.788361 4.256870 4.144165 16 17 18 19 16 C 0.000000 17 C 1.380565 0.000000 18 H 2.155696 1.068787 0.000000 19 H 2.159880 1.067756 1.790335 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 -0.375513 0.014237 1.800071 2 6 0 -0.351483 0.971673 0.658306 3 6 0 0.371456 -1.482823 0.032307 4 6 0 -0.007033 -1.270934 1.482428 5 1 0 -0.323509 0.381746 2.819881 6 1 0 0.363335 -1.946470 2.251490 7 1 0 0.585965 -2.522889 -0.278214 8 1 0 -0.691513 1.985868 0.956635 9 16 0 -1.425408 0.364034 -0.762190 10 8 0 -0.669683 -1.158133 -0.855470 11 8 0 -2.755598 0.260480 -0.267179 12 6 0 1.449253 -0.408822 -0.271482 13 6 0 2.670050 -0.789882 -0.802903 14 1 0 3.398995 -1.340489 -0.237909 15 1 0 2.959224 -0.519497 -1.802826 16 6 0 1.055072 0.920926 0.073593 17 6 0 1.798424 2.079326 -0.033636 18 1 0 2.064481 2.511603 -0.974198 19 1 0 2.190449 2.604604 0.809277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6071980 0.9700954 0.8764717 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 350.5750411332 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.006123 0.009786 -0.007599 Ang= -1.58 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) = 0.858568435830E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0025 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 -0.010147055 0.038299872 -0.009929336 2 6 -0.011431099 -0.010688140 -0.011590424 3 6 -0.022441653 -0.015305158 -0.014368846 4 6 0.011865389 -0.028829989 -0.018578840 5 1 0.000478698 -0.004722187 0.013637164 6 1 0.000267265 0.003943751 0.014510487 7 1 -0.002570755 0.001231791 -0.007844936 8 1 0.001217391 0.002938304 -0.002047325 9 16 0.002064355 0.008899994 -0.030651114 10 8 0.011531276 0.002148086 0.017187366 11 8 -0.010973284 -0.012960053 0.023145362 12 6 0.014555280 0.044787298 -0.013189683 13 6 -0.004884752 -0.021641490 0.019576820 14 1 -0.006844629 0.015395395 0.013645396 15 1 0.006608176 -0.013297609 -0.014387311 16 6 0.033104735 -0.021401554 0.006012239 17 6 -0.013194570 0.012411691 0.016394492 18 1 -0.001409259 0.016741357 -0.013484311 19 1 0.002204490 -0.017951361 0.011962800 ------------------------------------------------------------------- Cartesian Forces: Max 0.044787298 RMS 0.015891029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028693384 RMS 0.008058333 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.84D-02 DEPred=-5.48D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1444D+00 Trust test= 1.07D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.00614 0.00861 0.01060 0.01129 Eigenvalues --- 0.01596 0.01726 0.03069 0.03072 0.03073 Eigenvalues --- 0.03099 0.04896 0.05254 0.06854 0.07669 Eigenvalues --- 0.08545 0.08822 0.10709 0.12309 0.12818 Eigenvalues --- 0.13641 0.14657 0.14793 0.15987 0.16000 Eigenvalues --- 0.16002 0.16032 0.19042 0.20646 0.24344 Eigenvalues --- 0.25030 0.26549 0.27369 0.28019 0.29217 Eigenvalues --- 0.29533 0.30614 0.31405 0.31450 0.31553 Eigenvalues --- 0.32222 0.33779 0.33870 0.33875 0.34231 Eigenvalues --- 0.35836 0.45310 0.57944 0.60233 0.61293 Eigenvalues --- 0.68170 RFO step: Lambda=-3.45480934D-02 EMin= 5.26565091D-03 Quartic linear search produced a step of 1.35864. Iteration 1 RMS(Cart)= 0.08925231 RMS(Int)= 0.08756990 Iteration 2 RMS(Cart)= 0.06896534 RMS(Int)= 0.02791247 Iteration 3 RMS(Cart)= 0.03178384 RMS(Int)= 0.00866774 Iteration 4 RMS(Cart)= 0.00147543 RMS(Int)= 0.00855095 Iteration 5 RMS(Cart)= 0.00000253 RMS(Int)= 0.00855095 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00855095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81619 0.00275 -0.03834 0.02387 -0.01055 2.80564 R2 2.59680 -0.02511 -0.02897 -0.00580 -0.02686 2.56994 R3 2.05084 -0.00199 -0.01325 0.00460 -0.00866 2.04218 R4 2.09854 -0.00244 -0.06283 0.00746 -0.05538 2.04317 R5 3.55567 -0.00757 0.13257 -0.01491 0.11703 3.67271 R6 2.88012 -0.00379 -0.05493 0.00654 -0.05001 2.83011 R7 2.86030 -0.00237 0.01644 -0.01496 0.00450 2.86481 R8 2.09084 0.00110 0.00495 0.00204 0.00700 2.09784 R9 2.65743 0.01485 -0.04841 0.07074 0.02095 2.67838 R10 2.93207 -0.00120 0.03008 -0.00736 0.02080 2.95287 R11 2.05709 -0.00479 -0.00918 -0.00705 -0.01622 2.04087 R12 3.21632 -0.00425 0.09570 -0.00581 0.08644 3.30275 R13 2.68924 0.02869 -0.01174 0.04460 0.03286 2.72209 R14 2.61709 -0.02758 -0.03066 -0.05566 -0.08632 2.53077 R15 2.70084 0.01456 0.02916 0.04634 0.07104 2.77188 R16 2.02980 0.00088 -0.02271 0.00749 -0.01522 2.01459 R17 2.03229 0.00148 -0.02189 0.00999 -0.01190 2.02039 R18 2.60889 -0.02225 -0.00039 -0.04931 -0.04970 2.55919 R19 2.01971 0.00379 -0.00180 0.01085 0.00906 2.02877 R20 2.01777 0.00332 -0.00177 0.00866 0.00690 2.02466 A1 2.00361 0.00437 0.04393 0.00081 0.03955 2.04316 A2 2.09626 -0.00313 0.02118 -0.02561 -0.04426 2.05200 A3 2.11890 0.00051 0.10034 0.00307 0.06565 2.18455 A4 1.95626 0.00348 0.02866 0.00607 0.02852 1.98478 A5 1.94091 -0.00504 -0.02590 -0.02465 -0.04702 1.89389 A6 1.86233 0.00318 0.04395 0.01789 0.06009 1.92242 A7 1.89968 -0.00129 -0.00709 0.00049 -0.00626 1.89341 A8 1.99990 -0.00133 0.03433 -0.00413 0.02390 2.02380 A9 1.79913 0.00049 -0.07996 0.00279 -0.07556 1.72357 A10 2.03639 -0.00056 0.03234 -0.02949 -0.00068 2.03571 A11 1.96858 -0.00320 0.01142 -0.01138 0.00291 1.97149 A12 1.83836 0.00519 0.02452 0.02366 0.04994 1.88830 A13 1.75524 0.00183 -0.03160 0.03328 0.00080 1.75604 A14 2.04998 -0.00446 0.02751 -0.03072 -0.00756 2.04243 A15 1.80376 0.00069 -0.07798 0.01914 -0.05872 1.74504 A16 2.00362 0.00301 0.01109 0.00030 0.00595 2.00956 A17 2.10402 0.00238 0.11632 0.01202 0.09184 2.19586 A18 2.10007 -0.00333 0.04048 -0.02845 -0.02750 2.07257 A19 1.64764 0.00446 -0.02319 0.02285 -0.00324 1.64440 A20 1.86962 0.00052 0.00586 -0.00499 0.00181 1.87143 A21 1.94875 -0.00207 0.00976 -0.00639 0.00576 1.95452 A22 2.09513 -0.00720 0.02335 -0.03322 -0.01213 2.08300 A23 2.09093 0.00183 -0.05343 0.01889 -0.03356 2.05738 A24 1.98795 -0.00643 -0.00451 -0.01784 -0.02443 1.96353 A25 2.20405 0.00455 0.05773 -0.00117 0.05742 2.26147 A26 2.13818 0.00002 -0.00276 -0.00048 -0.00326 2.13493 A27 2.12307 0.00055 -0.01528 0.01030 -0.00500 2.11807 A28 2.02135 -0.00055 0.01785 -0.00938 0.00846 2.02982 A29 1.95858 -0.00053 0.03582 0.00090 0.03448 1.99306 A30 2.09298 0.00175 -0.07123 0.02244 -0.04831 2.04467 A31 2.23118 -0.00130 0.03484 -0.02388 0.01107 2.24225 A32 2.14332 -0.00053 -0.01126 0.00263 -0.00866 2.13466 A33 2.15215 -0.00097 -0.00348 -0.00611 -0.00962 2.14252 A34 1.98706 0.00150 0.01440 0.00358 0.01795 2.00502 D1 3.10554 -0.00011 -0.02476 0.01351 -0.00861 3.09693 D2 0.97460 0.00272 -0.01766 0.02636 0.01366 0.98826 D3 -0.97512 0.00284 0.06461 0.02524 0.09440 -0.88072 D4 -0.40855 0.00494 0.33221 -0.04560 0.27908 -0.12947 D5 -2.53949 0.00777 0.33932 -0.03275 0.30136 -2.23814 D6 1.79397 0.00789 0.42158 -0.03387 0.38210 2.17607 D7 0.01041 -0.00041 -0.00540 -0.01370 -0.01814 -0.00774 D8 2.74566 0.00407 0.31639 -0.06188 0.27686 3.02252 D9 -2.75338 -0.00469 -0.33632 0.05297 -0.30398 -3.05735 D10 -0.01812 -0.00021 -0.01453 0.00479 -0.00897 -0.02710 D11 -0.93337 0.00091 0.00972 -0.00875 -0.00520 -0.93856 D12 1.06098 0.00047 0.01286 -0.00819 0.00017 1.06114 D13 -3.09679 0.00079 -0.00415 -0.00019 -0.00600 -3.10280 D14 -1.10245 0.00034 -0.00101 0.00037 -0.00064 -1.10309 D15 1.05624 0.00269 0.00483 0.00285 0.00839 1.06463 D16 3.05058 0.00225 0.00798 0.00341 0.01375 3.06434 D17 0.94829 -0.00751 -0.07952 -0.03049 -0.11106 0.83723 D18 -2.16375 -0.00440 -0.04847 -0.01208 -0.06212 -2.22588 D19 3.12436 -0.00147 0.00901 -0.01179 -0.00200 3.12237 D20 0.01231 0.00163 0.04007 0.00662 0.04694 0.05926 D21 -1.09763 -0.00339 -0.03303 -0.01149 -0.04599 -1.14363 D22 2.07350 -0.00029 -0.00198 0.00691 0.00295 2.07645 D23 -3.04923 -0.00149 0.02371 -0.03066 -0.01025 -3.05947 D24 0.49771 -0.00740 -0.32709 0.00720 -0.31264 0.18507 D25 -1.02978 -0.00189 0.01329 -0.01611 -0.00745 -1.03723 D26 2.51715 -0.00780 -0.33751 0.02174 -0.30984 2.20731 D27 0.92524 0.00036 -0.05946 0.01453 -0.04753 0.87771 D28 -1.81102 -0.00555 -0.41026 0.05239 -0.34992 -2.16093 D29 0.92129 -0.00104 -0.05835 0.02398 -0.02928 0.89201 D30 3.10319 -0.00220 -0.03364 0.00396 -0.02806 3.07513 D31 -1.05495 -0.00609 -0.04835 -0.00941 -0.05600 -1.11095 D32 2.20396 0.00153 0.04455 -0.01517 0.02945 2.23341 D33 -0.91502 0.00344 0.05646 -0.01010 0.04609 -0.86894 D34 -0.09706 0.00114 -0.04233 0.02944 -0.01205 -0.10911 D35 3.06714 0.00305 -0.03042 0.03451 0.00459 3.07173 D36 -2.01021 0.00043 0.03348 -0.00953 0.02590 -1.98431 D37 1.15399 0.00234 0.04539 -0.00446 0.04254 1.19653 D38 0.01230 0.00119 0.03521 -0.00373 0.03205 0.04435 D39 -1.91421 -0.00092 0.03691 -0.00711 0.03021 -1.88399 D40 -1.21704 0.01971 0.33629 0.16959 0.50654 -0.71051 D41 1.96263 0.01899 0.34270 0.15536 0.49871 2.46135 D42 1.89890 0.01739 0.32213 0.16366 0.48513 2.38404 D43 -1.20460 0.01666 0.32854 0.14943 0.47731 -0.72729 D44 -0.00585 0.00094 0.01769 0.01479 0.03296 0.02711 D45 3.10332 -0.00240 -0.01689 -0.00439 -0.02384 3.07948 D46 -3.12310 0.00305 0.03156 0.01996 0.05363 -3.06947 D47 -0.01394 -0.00029 -0.00301 0.00078 -0.00317 -0.01711 D48 -1.97076 -0.01981 -0.35143 -0.17220 -0.52334 -2.49410 D49 1.21206 -0.01982 -0.33915 -0.17552 -0.51438 0.69768 D50 1.20547 -0.01620 -0.31494 -0.15128 -0.46650 0.73897 D51 -1.89489 -0.01621 -0.30265 -0.15460 -0.45754 -2.35244 Item Value Threshold Converged? Maximum Force 0.028693 0.000450 NO RMS Force 0.008058 0.000300 NO Maximum Displacement 0.696846 0.001800 NO RMS Displacement 0.172674 0.001200 NO Predicted change in Energy=-8.058972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770273 1.243523 -0.293353 2 6 0 0.704719 1.079106 -0.252827 3 6 0 -0.198858 3.600533 -0.161459 4 6 0 -1.252532 2.514475 -0.253525 5 1 0 -1.368989 0.354719 -0.432735 6 1 0 -2.285858 2.802507 -0.378569 7 1 0 -0.566093 4.641797 -0.046177 8 1 0 1.027201 0.047166 -0.243138 9 16 0 1.378974 1.950443 1.348233 10 8 0 0.617489 3.482511 0.991143 11 8 0 0.770624 1.296263 2.478239 12 6 0 0.866220 3.342594 -1.275353 13 6 0 1.170885 4.355290 -2.097027 14 1 0 0.430510 5.016833 -2.485250 15 1 0 2.175337 4.525846 -2.421154 16 6 0 1.350093 1.957894 -1.279533 17 6 0 2.216250 1.370670 -2.139170 18 1 0 3.108295 1.861527 -2.479599 19 1 0 2.043427 0.403119 -2.565652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484681 0.000000 3 C 2.428870 2.680000 0.000000 4 C 1.359955 2.427162 1.515990 0.000000 5 H 1.080676 2.203943 3.460940 2.170305 0.000000 6 H 2.175934 3.453907 2.244894 1.079982 2.614431 7 H 3.413364 3.788197 1.110127 2.244926 4.378711 8 H 2.159793 1.081197 3.759829 3.359301 2.423275 9 S 2.795319 1.943512 2.737065 3.131866 3.642730 10 O 2.930679 2.707661 1.417337 2.446072 3.969459 11 O 3.171573 2.740479 3.635596 3.611057 3.733392 12 C 2.836994 2.488981 1.562589 2.493797 3.825384 13 C 4.087105 3.788373 2.488429 3.558096 5.022489 14 H 4.525943 4.534821 2.793209 3.751670 5.402437 15 H 4.896713 4.329478 3.405764 4.527087 5.823603 16 C 2.445164 1.497632 2.519446 2.852390 3.268125 17 C 3.513194 2.434754 3.836194 4.110523 4.098539 18 H 4.494985 3.368660 4.397179 4.939489 5.148416 19 H 3.713021 2.756494 4.586005 4.546108 4.024458 6 7 8 9 10 6 H 0.000000 7 H 2.539895 0.000000 8 H 4.311218 4.867033 0.000000 9 S 4.139909 3.601535 2.505727 0.000000 10 O 3.281454 1.954698 3.673269 1.747743 0.000000 11 O 4.446594 4.399101 3.005324 1.440470 2.648506 12 C 3.321372 2.291358 3.457055 3.014002 2.284393 13 C 4.160926 2.702806 4.692279 4.206710 3.256499 14 H 4.089010 2.661381 5.484587 4.999793 3.804526 15 H 5.200415 3.628966 5.110826 4.634131 3.893483 16 C 3.839954 3.520834 2.197556 2.627935 2.831455 17 C 5.041711 4.777272 2.600084 3.633063 4.100582 18 H 5.864866 5.210813 3.553113 4.201280 4.569218 19 H 5.411386 5.578865 2.559978 4.260775 4.915968 11 12 13 14 15 11 O 0.000000 12 C 4.276221 0.000000 13 C 5.518234 1.339224 0.000000 14 H 6.212451 2.111106 1.066073 0.000000 15 H 6.033861 2.103980 1.069145 1.813724 0.000000 16 C 3.859325 1.466815 2.539276 3.414161 2.928943 17 C 4.838992 2.541112 3.162676 4.074695 3.168016 18 H 5.510389 2.944600 3.181002 4.138420 2.823548 19 H 5.278122 3.419240 4.074382 4.888181 4.127367 16 17 18 19 16 C 0.000000 17 C 1.354266 0.000000 18 H 2.130896 1.073581 0.000000 19 H 2.133574 1.071405 1.807844 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 -0.430364 -0.037349 1.799432 2 6 0 -0.349327 0.983438 0.724394 3 6 0 0.444123 -1.488424 0.059012 4 6 0 -0.028056 -1.298304 1.486992 5 1 0 -0.725807 0.295667 2.784152 6 1 0 0.071043 -2.120125 2.180642 7 1 0 0.701829 -2.524170 -0.246274 8 1 0 -0.722835 1.954708 1.017846 9 16 0 -1.383847 0.359668 -0.798077 10 8 0 -0.551879 -1.174030 -0.899100 11 8 0 -2.745666 0.206247 -0.354381 12 6 0 1.490159 -0.372746 -0.261547 13 6 0 2.673894 -0.749314 -0.762035 14 1 0 3.195573 -1.608542 -0.406943 15 1 0 3.160471 -0.182131 -1.526638 16 6 0 1.010959 0.966118 0.098117 17 6 0 1.671517 2.145933 0.022382 18 1 0 2.284622 2.407261 -0.819274 19 1 0 1.659600 2.868802 0.813095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5602472 0.9854751 0.8826788 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 350.3039764839 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 -0.008182 0.017559 -0.012178 Ang= -2.62 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) = 0.119445131324E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0003 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 -0.009253881 0.020887139 0.001014332 2 6 -0.007767325 0.016002050 0.014580907 3 6 -0.002307473 -0.017773844 -0.014531572 4 6 0.013431588 -0.012458558 -0.003380894 5 1 -0.002685561 -0.000324194 0.003716859 6 1 0.000701269 -0.001202779 0.004179056 7 1 -0.002113210 -0.001604252 -0.007147251 8 1 0.003775359 -0.009596884 -0.001196506 9 16 -0.016831412 0.010795685 -0.028116190 10 8 0.011434772 -0.015145744 0.023546528 11 8 -0.004144325 -0.003672832 0.007063174 12 6 -0.008819572 0.010851383 0.007727058 13 6 0.006221816 -0.012179647 0.002034975 14 1 -0.001137797 0.014692477 0.007958139 15 1 0.003337318 -0.004117957 -0.014728154 16 6 0.018237535 -0.009259653 -0.005118018 17 6 -0.005683683 0.017567315 0.004903796 18 1 -0.003976496 0.005652394 -0.012238991 19 1 0.007581077 -0.009112099 0.009732753 ------------------------------------------------------------------- Cartesian Forces: Max 0.028116190 RMS 0.010709543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022833399 RMS 0.006389593 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.39D-02 DEPred=-8.06D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.70D+00 DXNew= 2.4000D+00 5.0863D+00 Trust test= 9.17D-01 RLast= 1.70D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00598 0.00935 0.01057 0.01123 Eigenvalues --- 0.01515 0.01638 0.03070 0.03073 0.03079 Eigenvalues --- 0.03169 0.04546 0.04741 0.07188 0.07578 Eigenvalues --- 0.08144 0.09037 0.10902 0.12758 0.13684 Eigenvalues --- 0.14779 0.15710 0.15810 0.16000 0.16002 Eigenvalues --- 0.16005 0.16080 0.18680 0.20668 0.24800 Eigenvalues --- 0.25486 0.26082 0.27291 0.28185 0.29298 Eigenvalues --- 0.29384 0.30327 0.31435 0.31520 0.31554 Eigenvalues --- 0.32319 0.33519 0.33875 0.33875 0.34353 Eigenvalues --- 0.34681 0.46250 0.58481 0.59127 0.60801 Eigenvalues --- 0.65512 RFO step: Lambda=-2.10405028D-02 EMin= 4.50138699D-03 Quartic linear search produced a step of 0.61814. Iteration 1 RMS(Cart)= 0.09274205 RMS(Int)= 0.05246688 Iteration 2 RMS(Cart)= 0.06294466 RMS(Int)= 0.00705650 Iteration 3 RMS(Cart)= 0.00568585 RMS(Int)= 0.00446265 Iteration 4 RMS(Cart)= 0.00003443 RMS(Int)= 0.00446254 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00446254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80564 0.00181 -0.00652 0.00525 0.00058 2.80622 R2 2.56994 -0.02283 -0.01660 -0.02631 -0.03869 2.53125 R3 2.04218 0.00128 -0.00535 0.01132 0.00597 2.04815 R4 2.04317 0.01027 -0.03423 0.04727 0.01304 2.05621 R5 3.67271 -0.01816 0.07234 -0.04243 0.02956 3.70227 R6 2.83011 0.01058 -0.03091 0.05709 0.02454 2.85466 R7 2.86481 -0.00795 0.00278 -0.02620 -0.02153 2.84328 R8 2.09784 -0.00155 0.00432 -0.00836 -0.00404 2.09380 R9 2.67838 0.01287 0.01295 0.02149 0.03408 2.71246 R10 2.95287 -0.00469 0.01286 -0.02116 -0.00896 2.94391 R11 2.04087 -0.00148 -0.01003 0.00627 -0.00376 2.03711 R12 3.30275 -0.02029 0.05343 -0.04486 0.00730 3.31006 R13 2.72209 0.00896 0.02031 -0.01056 0.00975 2.73184 R14 2.53077 0.00361 -0.05336 0.03912 -0.01424 2.51653 R15 2.77188 -0.00230 0.04391 -0.04187 -0.00092 2.77096 R16 2.01459 0.00701 -0.00941 0.02660 0.01720 2.03178 R17 2.02039 0.00694 -0.00736 0.02492 0.01756 2.03795 R18 2.55919 -0.00897 -0.03072 0.00450 -0.02622 2.53297 R19 2.02877 0.00316 0.00560 0.00590 0.01150 2.04027 R20 2.02466 0.00313 0.00426 0.00694 0.01120 2.03586 A1 2.04316 -0.00080 0.02445 -0.02058 0.00109 2.04425 A2 2.05200 0.00264 -0.02736 0.03745 -0.00900 2.04299 A3 2.18455 -0.00178 0.04058 -0.01491 0.00540 2.18995 A4 1.98478 0.00157 0.01763 -0.00439 0.00963 1.99441 A5 1.89389 -0.00575 -0.02907 -0.02552 -0.05358 1.84031 A6 1.92242 0.00106 0.03715 -0.00373 0.03309 1.95551 A7 1.89341 -0.00040 -0.00387 -0.00187 -0.00570 1.88771 A8 2.02380 -0.00161 0.01477 -0.00723 0.00425 2.02804 A9 1.72357 0.00498 -0.04671 0.04743 0.00215 1.72572 A10 2.03571 -0.00186 -0.00042 -0.02220 -0.02396 2.01176 A11 1.97149 -0.00560 0.00180 -0.02743 -0.02552 1.94597 A12 1.88830 0.00392 0.03087 0.00140 0.03424 1.92254 A13 1.75604 0.00229 0.00049 0.01284 0.01294 1.76899 A14 2.04243 -0.00491 -0.00467 -0.02355 -0.03022 2.01220 A15 1.74504 0.00678 -0.03629 0.07270 0.03687 1.78192 A16 2.00956 0.00355 0.00368 0.00501 0.00515 2.01472 A17 2.19586 -0.00258 0.05677 -0.02366 0.01168 2.20754 A18 2.07257 -0.00085 -0.01700 0.02062 -0.01609 2.05648 A19 1.64440 0.00697 -0.00200 0.01776 0.01412 1.65852 A20 1.87143 -0.00161 0.00112 -0.00765 -0.00632 1.86511 A21 1.95452 -0.00139 0.00356 -0.00421 0.00058 1.95510 A22 2.08300 -0.00775 -0.00750 -0.03191 -0.04044 2.04256 A23 2.05738 0.01000 -0.02074 0.04974 0.02930 2.08668 A24 1.96353 -0.00205 -0.01510 0.00264 -0.01321 1.95032 A25 2.26147 -0.00794 0.03549 -0.05148 -0.01572 2.24575 A26 2.13493 0.00112 -0.00201 0.00907 0.00698 2.14191 A27 2.11807 0.00309 -0.00309 0.02174 0.01857 2.13664 A28 2.02982 -0.00418 0.00523 -0.03035 -0.02520 2.00462 A29 1.99306 -0.00490 0.02131 -0.02047 -0.00111 1.99195 A30 2.04467 0.01463 -0.02986 0.07195 0.04275 2.08742 A31 2.24225 -0.00977 0.00685 -0.04917 -0.04182 2.20043 A32 2.13466 0.00101 -0.00535 0.00983 0.00439 2.13905 A33 2.14252 0.00064 -0.00595 0.00958 0.00354 2.14606 A34 2.00502 -0.00160 0.01110 -0.01820 -0.00719 1.99782 D1 3.09693 0.00033 -0.00532 0.00380 -0.00036 3.09657 D2 0.98826 0.00390 0.00844 0.02719 0.03775 1.02601 D3 -0.88072 0.00043 0.05835 -0.01375 0.04739 -0.83333 D4 -0.12947 0.00094 0.17251 0.02690 0.19531 0.06584 D5 -2.23814 0.00452 0.18628 0.05030 0.23342 -2.00471 D6 2.17607 0.00105 0.23619 0.00936 0.24306 2.41913 D7 -0.00774 0.00004 -0.01121 0.00112 -0.01004 -0.01778 D8 3.02252 0.00125 0.17114 0.02374 0.20532 -3.05534 D9 -3.05735 -0.00087 -0.18790 -0.02673 -0.22331 3.00252 D10 -0.02710 0.00033 -0.00555 -0.00410 -0.00794 -0.03504 D11 -0.93856 -0.00204 -0.00321 -0.02289 -0.02880 -0.96736 D12 1.06114 -0.00128 0.00010 -0.02245 -0.02434 1.03680 D13 -3.10280 -0.00010 -0.00371 -0.00026 -0.00509 -3.10788 D14 -1.10309 0.00067 -0.00039 0.00017 -0.00063 -1.10372 D15 1.06463 -0.00055 0.00519 -0.01441 -0.00870 1.05593 D16 3.06434 0.00022 0.00850 -0.01397 -0.00424 3.06010 D17 0.83723 -0.00276 -0.06865 0.01052 -0.05916 0.77807 D18 -2.22588 -0.00182 -0.03840 -0.01525 -0.05463 -2.28051 D19 3.12237 -0.00096 -0.00123 -0.00593 -0.00721 3.11515 D20 0.05926 -0.00001 0.02902 -0.03170 -0.00269 0.05657 D21 -1.14363 0.00098 -0.02843 0.01803 -0.01092 -1.15455 D22 2.07645 0.00192 0.00182 -0.00774 -0.00639 2.07006 D23 -3.05947 -0.00176 -0.00633 -0.02774 -0.03668 -3.09615 D24 0.18507 -0.00273 -0.19325 -0.04571 -0.23418 -0.04911 D25 -1.03723 -0.00432 -0.00461 -0.04747 -0.05482 -1.09206 D26 2.20731 -0.00529 -0.19153 -0.06544 -0.25232 1.95499 D27 0.87771 0.00320 -0.02938 0.02654 -0.00436 0.87335 D28 -2.16093 0.00223 -0.21630 0.00856 -0.20186 -2.36279 D29 0.89201 0.00306 -0.01810 0.04762 0.03185 0.92386 D30 3.07513 -0.00064 -0.01734 0.01473 -0.00175 3.07339 D31 -1.11095 -0.00299 -0.03462 0.01687 -0.01748 -1.12843 D32 2.23341 -0.00041 0.01820 -0.00745 0.01037 2.24379 D33 -0.86894 -0.00043 0.02849 -0.02771 0.00030 -0.86863 D34 -0.10911 0.00297 -0.00745 0.04630 0.03944 -0.06967 D35 3.07173 0.00295 0.00284 0.02605 0.02937 3.10110 D36 -1.98431 -0.00202 0.01601 -0.00355 0.01391 -1.97040 D37 1.19653 -0.00204 0.02629 -0.02380 0.00384 1.20037 D38 0.04435 -0.00037 0.01981 -0.01538 0.00418 0.04853 D39 -1.88399 -0.00147 0.01867 -0.01412 0.00450 -1.87950 D40 -0.71051 0.01266 0.31311 0.07404 0.38754 -0.32297 D41 2.46135 0.01150 0.30828 0.05549 0.36415 2.82550 D42 2.38404 0.01295 0.29988 0.10037 0.39987 2.78391 D43 -0.72729 0.01179 0.29505 0.08183 0.37649 -0.35080 D44 0.02711 0.00083 0.02037 0.01025 0.03046 0.05757 D45 3.07948 0.00113 -0.01474 0.04636 0.03036 3.10984 D46 -3.06947 0.00027 0.03315 -0.01608 0.01795 -3.05152 D47 -0.01711 0.00057 -0.00196 0.02003 0.01786 0.00076 D48 -2.49410 -0.01195 -0.32350 -0.04770 -0.37118 -2.86528 D49 0.69768 -0.01307 -0.31796 -0.07785 -0.39579 0.30189 D50 0.73897 -0.01136 -0.28836 -0.08050 -0.36889 0.37008 D51 -2.35244 -0.01248 -0.28283 -0.11065 -0.39350 -2.74594 Item Value Threshold Converged? Maximum Force 0.022833 0.000450 NO RMS Force 0.006390 0.000300 NO Maximum Displacement 0.567678 0.001800 NO RMS Displacement 0.142854 0.001200 NO Predicted change in Energy=-3.224847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797438 1.247018 -0.311716 2 6 0 0.675760 1.060708 -0.299016 3 6 0 -0.197892 3.574612 -0.202000 4 6 0 -1.254216 2.505690 -0.275492 5 1 0 -1.407876 0.354115 -0.242560 6 1 0 -2.285434 2.811497 -0.203804 7 1 0 -0.579422 4.612113 -0.126716 8 1 0 0.994949 0.020574 -0.285026 9 16 0 1.294957 1.911648 1.353492 10 8 0 0.574081 3.469202 1.003503 11 8 0 0.628914 1.239446 2.446367 12 6 0 0.880358 3.340176 -1.301686 13 6 0 1.214819 4.338425 -2.117178 14 1 0 0.595381 5.205774 -2.258599 15 1 0 2.127391 4.334534 -2.691830 16 6 0 1.369277 1.957764 -1.297162 17 6 0 2.270663 1.436592 -2.141279 18 1 0 2.969322 2.046289 -2.694289 19 1 0 2.343829 0.380640 -2.341914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484986 0.000000 3 C 2.406073 2.663154 0.000000 4 C 1.339482 2.411085 1.504598 0.000000 5 H 1.083833 2.200909 3.440539 2.157307 0.000000 6 H 2.161798 3.441365 2.222651 1.077992 2.609662 7 H 3.377220 3.770629 1.107989 2.216867 4.339390 8 H 2.171987 1.088098 3.749794 3.351811 2.426236 9 S 2.755498 1.959155 2.722794 3.082979 3.504084 10 O 2.923862 2.740025 1.435372 2.430402 3.896742 11 O 3.105086 2.751594 3.626356 3.543737 3.487499 12 C 2.859432 2.498636 1.557849 2.511145 3.908239 13 C 4.106783 3.786783 2.499414 3.584252 5.125179 14 H 4.626234 4.585629 2.742183 3.826771 5.622815 15 H 4.873635 4.307055 3.490512 4.540774 5.860100 16 C 2.484132 1.510619 2.503916 2.868230 3.375864 17 C 3.577217 2.465550 3.798117 4.129032 4.278848 18 H 4.528130 3.459643 4.310281 4.888753 5.294742 19 H 3.839254 2.723670 4.608799 4.661745 4.299219 6 7 8 9 10 6 H 0.000000 7 H 2.481660 0.000000 8 H 4.307756 4.856535 0.000000 9 S 4.006757 3.605111 2.520101 0.000000 10 O 3.172852 1.978436 3.705466 1.751608 0.000000 11 O 4.241247 4.410863 3.013327 1.445630 2.656441 12 C 3.392210 2.264803 3.473685 3.043445 2.329024 13 C 4.271333 2.693724 4.695632 4.235708 3.302234 14 H 4.272451 2.505498 5.562458 4.938408 3.695598 15 H 5.289890 3.739478 5.068074 4.788314 4.100861 16 C 3.909118 3.494701 2.217486 2.652097 2.865282 17 C 5.138306 4.718620 2.660494 3.659386 4.110906 18 H 5.865196 5.076364 3.715672 4.382483 4.629852 19 H 5.648952 5.599809 2.485943 4.135232 4.884981 11 12 13 14 15 11 O 0.000000 12 C 4.303974 0.000000 13 C 5.547333 1.331688 0.000000 14 H 6.153827 2.115974 1.075173 0.000000 15 H 6.182724 2.115736 1.078437 1.814884 0.000000 16 C 3.883056 1.466330 2.522663 3.474599 2.858123 17 C 4.876546 2.502298 3.088045 4.126386 2.953252 18 H 5.705686 2.824404 2.943675 3.975898 2.438220 19 H 5.158112 3.461600 4.121799 5.132828 3.975243 16 17 18 19 16 C 0.000000 17 C 1.340392 0.000000 18 H 2.126017 1.079664 0.000000 19 H 2.128046 1.077331 1.813779 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 -0.515562 -0.058834 1.769327 2 6 0 -0.328020 0.993894 0.738903 3 6 0 0.417604 -1.470707 0.059064 4 6 0 -0.134712 -1.302300 1.448453 5 1 0 -1.044030 0.223841 2.672384 6 1 0 -0.269082 -2.188458 2.047398 7 1 0 0.689741 -2.508104 -0.219123 8 1 0 -0.693045 1.976280 1.031533 9 16 0 -1.363276 0.395231 -0.812915 10 8 0 -0.565636 -1.159107 -0.939152 11 8 0 -2.735613 0.266369 -0.377105 12 6 0 1.513662 -0.398488 -0.216430 13 6 0 2.704101 -0.779069 -0.676219 14 1 0 3.059822 -1.790902 -0.601032 15 1 0 3.388406 -0.091854 -1.147907 16 6 0 1.053149 0.950210 0.128630 17 6 0 1.773126 2.077227 0.038540 18 1 0 2.641130 2.162887 -0.597783 19 1 0 1.549375 2.962917 0.609618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5934565 0.9767529 0.8722843 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 350.2179637641 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.005043 0.014944 0.013358 Ang= -2.37 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) = -0.204452892163E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9994 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 0.001965458 -0.004860435 0.007467138 2 6 0.004167540 0.019465737 0.013474980 3 6 0.009336383 -0.003330573 -0.010634785 4 6 0.002365399 0.005482479 0.005607390 5 1 -0.002395155 0.000000596 -0.003303800 6 1 -0.001932029 -0.001106104 -0.002262361 7 1 -0.001114969 0.000192717 -0.004041863 8 1 0.002372388 -0.004770230 -0.002407857 9 16 -0.015016899 0.011530155 -0.026198034 10 8 0.006618064 -0.019871761 0.012640197 11 8 -0.002958996 -0.001955276 0.003750511 12 6 -0.015541983 0.008781768 0.011979139 13 6 0.004861012 -0.004454649 -0.001824997 14 1 0.002907418 0.006232783 0.003706237 15 1 -0.001965001 -0.000959405 -0.006719147 16 6 0.003953469 -0.014853641 -0.000594143 17 6 -0.000398431 0.006369522 0.000519633 18 1 -0.003162925 -0.000506612 -0.005521805 19 1 0.005939259 -0.001387072 0.004363566 ------------------------------------------------------------------- Cartesian Forces: Max 0.026198034 RMS 0.008037764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018587071 RMS 0.003974450 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.24D-02 DEPred=-3.22D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 4.0363D+00 3.8183D+00 Trust test= 1.00D+00 RLast= 1.27D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00606 0.00917 0.01009 0.01068 Eigenvalues --- 0.01577 0.01719 0.03070 0.03070 0.03076 Eigenvalues --- 0.03270 0.04453 0.04786 0.07172 0.07367 Eigenvalues --- 0.08209 0.09265 0.10779 0.12903 0.13543 Eigenvalues --- 0.14879 0.15595 0.15779 0.15998 0.16000 Eigenvalues --- 0.16007 0.16040 0.18533 0.20946 0.24807 Eigenvalues --- 0.24916 0.25719 0.27377 0.28195 0.28416 Eigenvalues --- 0.29419 0.30650 0.31324 0.31462 0.31558 Eigenvalues --- 0.31750 0.32865 0.33852 0.33875 0.33891 Eigenvalues --- 0.34826 0.45339 0.58296 0.59915 0.60883 Eigenvalues --- 0.64949 RFO step: Lambda=-7.84227914D-03 EMin= 4.51460404D-03 Quartic linear search produced a step of 0.53328. Iteration 1 RMS(Cart)= 0.07954062 RMS(Int)= 0.02265236 Iteration 2 RMS(Cart)= 0.02797715 RMS(Int)= 0.00153063 Iteration 3 RMS(Cart)= 0.00118252 RMS(Int)= 0.00102169 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00102169 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80622 -0.00047 0.00031 -0.01057 -0.00971 2.79650 R2 2.53125 0.00120 -0.02063 0.03370 0.01421 2.54547 R3 2.04815 0.00114 0.00318 0.00160 0.00478 2.05293 R4 2.05621 0.00522 0.00695 0.00210 0.00905 2.06526 R5 3.70227 -0.01859 0.01576 -0.02616 -0.01040 3.69187 R6 2.85466 -0.00251 0.01309 -0.03846 -0.02596 2.82870 R7 2.84328 -0.00225 -0.01148 0.00886 -0.00215 2.84113 R8 2.09380 0.00029 -0.00215 0.00370 0.00155 2.09534 R9 2.71246 0.00418 0.01817 -0.01025 0.00789 2.72035 R10 2.94391 -0.00875 -0.00478 -0.03125 -0.03631 2.90760 R11 2.03711 0.00138 -0.00201 0.00787 0.00587 2.04298 R12 3.31006 -0.01839 0.00390 -0.02359 -0.01975 3.29031 R13 2.73184 0.00511 0.00520 0.00463 0.00983 2.74168 R14 2.51653 0.00503 -0.00759 0.00938 0.00179 2.51831 R15 2.77096 0.00559 -0.00049 0.02356 0.02199 2.79295 R16 2.03178 0.00287 0.00917 0.00107 0.01024 2.04202 R17 2.03795 0.00192 0.00936 -0.00319 0.00618 2.04413 R18 2.53297 0.00026 -0.01398 0.00975 -0.00424 2.52874 R19 2.04027 0.00050 0.00613 -0.00268 0.00346 2.04373 R20 2.03586 0.00095 0.00597 -0.00036 0.00561 2.04147 A1 2.04425 -0.00187 0.00058 -0.00379 -0.00420 2.04005 A2 2.04299 0.00302 -0.00480 0.01691 0.00763 2.05063 A3 2.18995 -0.00096 0.00288 -0.00377 -0.00551 2.18444 A4 1.99441 0.00002 0.00514 0.00159 0.00620 2.00061 A5 1.84031 -0.00431 -0.02857 -0.01777 -0.04647 1.79384 A6 1.95551 0.00183 0.01765 0.00125 0.01965 1.97517 A7 1.88771 0.00187 -0.00304 0.02611 0.02319 1.91090 A8 2.02804 -0.00242 0.00226 -0.02519 -0.02387 2.00418 A9 1.72572 0.00319 0.00115 0.01907 0.02075 1.74647 A10 2.01176 -0.00083 -0.01278 0.01033 -0.00250 2.00926 A11 1.94597 -0.00522 -0.01361 -0.03182 -0.04644 1.89953 A12 1.92254 0.00164 0.01826 -0.00831 0.01082 1.93336 A13 1.76899 0.00345 0.00690 0.01851 0.02559 1.79458 A14 2.01220 -0.00226 -0.01612 -0.00800 -0.02504 1.98716 A15 1.78192 0.00348 0.01966 0.02028 0.04072 1.82263 A16 2.01472 -0.00010 0.00275 -0.00018 0.00131 2.01603 A17 2.20754 -0.00165 0.00623 -0.01143 -0.01003 2.19751 A18 2.05648 0.00189 -0.00858 0.01875 0.00556 2.06205 A19 1.65852 0.00748 0.00753 0.01398 0.02107 1.67959 A20 1.86511 -0.00191 -0.00337 -0.00731 -0.01086 1.85425 A21 1.95510 -0.00087 0.00031 -0.00368 -0.00325 1.95185 A22 2.04256 -0.00298 -0.02157 0.00322 -0.01883 2.02373 A23 2.08668 0.00601 0.01563 0.00827 0.02379 2.11047 A24 1.95032 0.00066 -0.00704 0.01468 0.00742 1.95774 A25 2.24575 -0.00663 -0.00838 -0.02228 -0.03077 2.21497 A26 2.14191 0.00104 0.00372 0.00622 0.00989 2.15179 A27 2.13664 0.00174 0.00990 0.00520 0.01505 2.15169 A28 2.00462 -0.00278 -0.01344 -0.01143 -0.02493 1.97969 A29 1.99195 -0.00302 -0.00059 -0.00503 -0.00655 1.98540 A30 2.08742 0.00655 0.02280 0.00666 0.02910 2.11652 A31 2.20043 -0.00341 -0.02230 0.00325 -0.01946 2.18097 A32 2.13905 0.00105 0.00234 0.00597 0.00815 2.14719 A33 2.14606 0.00102 0.00189 0.00796 0.00969 2.15575 A34 1.99782 -0.00205 -0.00384 -0.01359 -0.01759 1.98023 D1 3.09657 0.00091 -0.00019 0.01978 0.01940 3.11597 D2 1.02601 0.00146 0.02013 -0.00147 0.01821 1.04422 D3 -0.83333 -0.00080 0.02527 -0.01502 0.01043 -0.82290 D4 0.06584 -0.00074 0.10416 -0.06619 0.03756 0.10340 D5 -2.00471 -0.00019 0.12448 -0.08744 0.03636 -1.96835 D6 2.41913 -0.00245 0.12962 -0.10099 0.02859 2.44772 D7 -0.01778 0.00005 -0.00536 0.01281 0.00727 -0.01051 D8 -3.05534 -0.00170 0.10949 -0.07167 0.03858 -3.01676 D9 3.00252 0.00213 -0.11909 0.10832 -0.01151 2.99102 D10 -0.03504 0.00038 -0.00424 0.02384 0.01981 -0.01523 D11 -0.96736 -0.00299 -0.01536 -0.00918 -0.02454 -0.99190 D12 1.03680 -0.00157 -0.01298 -0.00962 -0.02284 1.01397 D13 -3.10788 -0.00158 -0.00271 -0.01504 -0.01756 -3.12544 D14 -1.10372 -0.00016 -0.00033 -0.01548 -0.01586 -1.11958 D15 1.05593 -0.00111 -0.00464 -0.00599 -0.01027 1.04567 D16 3.06010 0.00030 -0.00226 -0.00643 -0.00857 3.05153 D17 0.77807 0.00074 -0.03155 0.01173 -0.01955 0.75852 D18 -2.28051 -0.00055 -0.02913 -0.04810 -0.07777 -2.35828 D19 3.11515 0.00022 -0.00385 -0.01060 -0.01400 3.10115 D20 0.05657 -0.00107 -0.00143 -0.07043 -0.07222 -0.01565 D21 -1.15455 0.00343 -0.00582 0.02194 0.01619 -1.13836 D22 2.07006 0.00214 -0.00341 -0.03789 -0.04203 2.02803 D23 -3.09615 -0.00138 -0.01956 -0.02751 -0.04749 3.13954 D24 -0.04911 0.00001 -0.12488 0.04748 -0.07721 -0.12632 D25 -1.09206 -0.00116 -0.02924 -0.01935 -0.04853 -1.14059 D26 1.95499 0.00022 -0.13456 0.05564 -0.07825 1.87674 D27 0.87335 0.00107 -0.00233 -0.01745 -0.01961 0.85374 D28 -2.36279 0.00246 -0.10765 0.05755 -0.04933 -2.41212 D29 0.92386 0.00256 0.01698 0.01665 0.03312 0.95698 D30 3.07339 0.00105 -0.00093 0.02421 0.02206 3.09545 D31 -1.12843 0.00105 -0.00932 0.02929 0.01997 -1.10846 D32 2.24379 0.00008 0.00553 0.02920 0.03458 2.27836 D33 -0.86863 -0.00110 0.00016 0.00712 0.00657 -0.86206 D34 -0.06967 0.00179 0.02103 0.02984 0.05077 -0.01890 D35 3.10110 0.00061 0.01566 0.00776 0.02276 3.12386 D36 -1.97040 -0.00336 0.00742 -0.00037 0.00777 -1.96262 D37 1.20037 -0.00454 0.00205 -0.02245 -0.02023 1.18014 D38 0.04853 -0.00021 0.00223 -0.00869 -0.00704 0.04149 D39 -1.87950 -0.00136 0.00240 -0.00620 -0.00400 -1.88350 D40 -0.32297 0.00521 0.20666 0.05434 0.26116 -0.06181 D41 2.82550 0.00472 0.19419 0.05639 0.25074 3.07624 D42 2.78391 0.00681 0.21324 0.08144 0.29452 3.07843 D43 -0.35080 0.00632 0.20077 0.08348 0.28410 -0.06671 D44 0.05757 0.00034 0.01624 -0.00215 0.01389 0.07146 D45 3.10984 0.00228 0.01619 0.06237 0.07735 -3.09599 D46 -3.05152 -0.00126 0.00957 -0.02749 -0.01736 -3.06888 D47 0.00076 0.00068 0.00953 0.03704 0.04610 0.04686 D48 -2.86528 -0.00451 -0.19794 -0.02803 -0.22592 -3.09119 D49 0.30189 -0.00546 -0.21106 -0.04517 -0.25618 0.04571 D50 0.37008 -0.00607 -0.19672 -0.09522 -0.29199 0.07809 D51 -2.74594 -0.00702 -0.20985 -0.11235 -0.32225 -3.06819 Item Value Threshold Converged? Maximum Force 0.018587 0.000450 NO RMS Force 0.003974 0.000300 NO Maximum Displacement 0.483335 0.001800 NO RMS Displacement 0.102339 0.001200 NO Predicted change in Energy=-9.369769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804212 1.244338 -0.296246 2 6 0 0.663260 1.055660 -0.325675 3 6 0 -0.191910 3.576071 -0.211013 4 6 0 -1.254373 2.512877 -0.245411 5 1 0 -1.421996 0.356701 -0.193172 6 1 0 -2.283330 2.815572 -0.109787 7 1 0 -0.569543 4.617833 -0.171280 8 1 0 0.988044 0.012264 -0.341307 9 16 0 1.240156 1.892866 1.342567 10 8 0 0.545599 3.456458 1.019461 11 8 0 0.539045 1.200670 2.407568 12 6 0 0.856450 3.335726 -1.311275 13 6 0 1.226038 4.318860 -2.131497 14 1 0 0.783679 5.304583 -2.112925 15 1 0 2.000378 4.208961 -2.878766 16 6 0 1.351415 1.943111 -1.315389 17 6 0 2.301100 1.469287 -2.130396 18 1 0 2.848024 2.093551 -2.823790 19 1 0 2.599599 0.431427 -2.158570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479845 0.000000 3 C 2.412293 2.664008 0.000000 4 C 1.347004 2.409823 1.503460 0.000000 5 H 1.086361 2.203269 3.446415 2.163313 0.000000 6 H 2.165948 3.438938 2.227700 1.081097 2.606702 7 H 3.383956 3.772628 1.108807 2.214797 4.345619 8 H 2.175366 1.092887 3.756326 3.360163 2.439030 9 S 2.699211 1.953651 2.701407 3.021384 3.435891 10 O 2.906295 2.754463 1.439546 2.393773 3.866575 11 O 3.019414 2.739904 3.610234 3.460713 3.364790 12 C 2.856918 2.491471 1.538636 2.503741 3.913573 13 C 4.116157 3.771762 2.500115 3.601574 5.144695 14 H 4.723061 4.611086 2.748963 3.928726 5.747346 15 H 4.829506 4.271940 3.510497 4.517153 5.810763 16 C 2.484686 1.496884 2.503609 2.873955 3.386425 17 C 3.613540 2.471967 3.786511 4.157359 4.341903 18 H 4.521999 3.477210 4.273835 4.863490 5.307529 19 H 3.964216 2.738353 4.634036 4.779719 4.476784 6 7 8 9 10 6 H 0.000000 7 H 2.487769 0.000000 8 H 4.314397 4.864797 0.000000 9 S 3.921183 3.604468 2.536859 0.000000 10 O 3.112681 2.002548 3.729600 1.741156 0.000000 11 O 4.112273 4.422265 3.028237 1.450834 2.648672 12 C 3.401816 2.230884 3.464614 3.044987 2.354471 13 C 4.320053 2.675061 4.669923 4.237306 3.336956 14 H 4.428802 2.464309 5.584714 4.877357 3.644735 15 H 5.287621 3.755284 5.007573 4.874617 4.228335 16 C 3.927599 3.486144 2.192953 2.660758 2.896737 17 C 5.187711 4.689570 2.654782 3.656021 4.117308 18 H 5.849609 5.008750 3.735506 4.470351 4.682868 19 H 5.807294 5.614159 2.464803 4.030118 4.844545 11 12 13 14 15 11 O 0.000000 12 C 4.299884 0.000000 13 C 5.549611 1.332634 0.000000 14 H 6.110385 2.127049 1.080591 0.000000 15 H 6.255449 2.127943 1.081707 1.807556 0.000000 16 C 3.882213 1.477966 2.515140 3.501125 2.828317 17 C 4.875460 2.498312 3.045623 4.124605 2.855925 18 H 5.787549 2.792323 2.839384 3.882985 2.279580 19 H 5.068257 3.491623 4.123049 5.200702 3.891981 16 17 18 19 16 C 0.000000 17 C 1.338150 0.000000 18 H 2.130198 1.081493 0.000000 19 H 2.134036 1.080301 1.807454 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 -0.579941 -0.039728 1.733702 2 6 0 -0.307511 1.010253 0.727092 3 6 0 0.399980 -1.468678 0.055305 4 6 0 -0.222041 -1.298193 1.413399 5 1 0 -1.157966 0.242674 2.609098 6 1 0 -0.448257 -2.186907 1.985924 7 1 0 0.693959 -2.506657 -0.200877 8 1 0 -0.635189 2.012510 1.014339 9 16 0 -1.338542 0.405398 -0.818185 10 8 0 -0.583796 -1.158232 -0.948738 11 8 0 -2.715619 0.304331 -0.372803 12 6 0 1.515639 -0.432869 -0.167868 13 6 0 2.716934 -0.804614 -0.609012 14 1 0 2.993479 -1.835287 -0.779054 15 1 0 3.509376 -0.103816 -0.834858 16 6 0 1.076786 0.939353 0.161977 17 6 0 1.824069 2.039597 0.014746 18 1 0 2.809069 2.027726 -0.431641 19 1 0 1.504023 3.023875 0.324292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6212493 0.9813234 0.8690450 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 350.6207781183 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.002264 0.008509 0.008819 Ang= 1.43 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) = -0.303965437745E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9991 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 -0.004697801 0.002935185 0.005394843 2 6 0.006649776 0.012256638 0.017180676 3 6 0.004835573 0.000162547 -0.004533435 4 6 0.001367972 -0.003315841 0.003211086 5 1 -0.001554170 0.001063899 -0.003491906 6 1 -0.000371682 -0.001145824 -0.003193101 7 1 -0.001115161 -0.000054975 -0.000855405 8 1 0.001029078 -0.003648022 -0.000317291 9 16 -0.010571850 0.007688388 -0.017920437 10 8 0.007218138 -0.016513985 0.008576880 11 8 -0.000961420 -0.000203024 0.001338897 12 6 -0.007874056 0.003161442 0.002711320 13 6 0.002149595 -0.001737938 -0.001370691 14 1 0.000982583 0.000745453 0.000464245 15 1 -0.000911897 0.000201132 -0.000994892 16 6 0.002514288 -0.003763515 -0.006019500 17 6 0.001266895 0.002516750 0.000478776 18 1 -0.000700088 -0.001051336 -0.000863471 19 1 0.000744226 0.000703026 0.000203406 ------------------------------------------------------------------- Cartesian Forces: Max 0.017920437 RMS 0.005484135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014366937 RMS 0.002553007 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.95D-03 DEPred=-9.37D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-01 DXNew= 5.0454D+00 2.4738D+00 Trust test= 1.06D+00 RLast= 8.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00609 0.00926 0.01045 0.01100 Eigenvalues --- 0.01616 0.01849 0.03070 0.03070 0.03085 Eigenvalues --- 0.03323 0.04456 0.04886 0.07044 0.07350 Eigenvalues --- 0.08138 0.09311 0.10907 0.12387 0.13012 Eigenvalues --- 0.14911 0.15470 0.15671 0.15986 0.16001 Eigenvalues --- 0.16003 0.16017 0.18495 0.21059 0.22267 Eigenvalues --- 0.24888 0.25663 0.27403 0.27588 0.28216 Eigenvalues --- 0.29458 0.30899 0.31193 0.31459 0.31543 Eigenvalues --- 0.31694 0.32768 0.33831 0.33875 0.33887 Eigenvalues --- 0.34767 0.44112 0.58069 0.59987 0.60854 Eigenvalues --- 0.65079 RFO step: Lambda=-2.93622016D-03 EMin= 4.56782197D-03 Quartic linear search produced a step of 0.22091. Iteration 1 RMS(Cart)= 0.03344109 RMS(Int)= 0.00067893 Iteration 2 RMS(Cart)= 0.00074644 RMS(Int)= 0.00021235 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00021235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79650 0.00368 -0.00215 0.01871 0.01658 2.81308 R2 2.54547 -0.00613 0.00314 -0.01453 -0.01138 2.53409 R3 2.05293 -0.00032 0.00106 0.00095 0.00200 2.05493 R4 2.06526 0.00379 0.00200 0.01612 0.01812 2.08337 R5 3.69187 -0.01395 -0.00230 -0.06121 -0.06345 3.62842 R6 2.82870 0.00312 -0.00573 0.01663 0.01104 2.83974 R7 2.84113 0.00010 -0.00047 0.00289 0.00241 2.84353 R8 2.09534 0.00030 0.00034 0.00184 0.00218 2.09752 R9 2.72035 0.00435 0.00174 0.02480 0.02647 2.74681 R10 2.90760 -0.00289 -0.00802 -0.01204 -0.02020 2.88740 R11 2.04298 -0.00037 0.00130 0.00119 0.00249 2.04546 R12 3.29031 -0.01437 -0.00436 -0.04584 -0.05025 3.24006 R13 2.74168 0.00154 0.00217 0.01969 0.02186 2.76354 R14 2.51831 0.00120 0.00039 0.00203 0.00243 2.52074 R15 2.79295 0.00022 0.00486 0.00687 0.01175 2.80470 R16 2.04202 0.00029 0.00226 0.00277 0.00503 2.04705 R17 2.04413 0.00001 0.00137 0.00155 0.00291 2.04704 R18 2.52874 0.00027 -0.00094 -0.00063 -0.00157 2.52717 R19 2.04373 -0.00041 0.00076 -0.00012 0.00065 2.04437 R20 2.04147 -0.00048 0.00124 -0.00015 0.00109 2.04257 A1 2.04005 -0.00087 -0.00093 -0.00607 -0.00715 2.03290 A2 2.05063 0.00236 0.00169 0.02031 0.02204 2.07267 A3 2.18444 -0.00136 -0.00122 -0.01453 -0.01570 2.16874 A4 2.00061 -0.00006 0.00137 -0.00516 -0.00386 1.99675 A5 1.79384 -0.00104 -0.01027 0.00257 -0.00767 1.78617 A6 1.97517 -0.00005 0.00434 -0.01027 -0.00591 1.96925 A7 1.91090 0.00030 0.00512 0.00339 0.00858 1.91949 A8 2.00418 -0.00104 -0.00527 -0.00994 -0.01561 1.98857 A9 1.74647 0.00225 0.00458 0.02670 0.03137 1.77784 A10 2.00926 -0.00105 -0.00055 -0.00987 -0.01057 1.99869 A11 1.89953 -0.00229 -0.01026 -0.00605 -0.01619 1.88334 A12 1.93336 0.00099 0.00239 -0.01500 -0.01280 1.92057 A13 1.79458 0.00237 0.00565 0.01407 0.01966 1.81424 A14 1.98716 -0.00116 -0.00553 -0.00392 -0.00996 1.97720 A15 1.82263 0.00137 0.00899 0.02728 0.03632 1.85895 A16 2.01603 0.00002 0.00029 -0.00262 -0.00265 2.01338 A17 2.19751 -0.00148 -0.00221 -0.01600 -0.01825 2.17927 A18 2.06205 0.00156 0.00123 0.01591 0.01699 2.07904 A19 1.67959 0.00427 0.00465 0.01132 0.01595 1.69554 A20 1.85425 -0.00055 -0.00240 0.00255 0.00024 1.85448 A21 1.95185 -0.00126 -0.00072 -0.00642 -0.00717 1.94467 A22 2.02373 -0.00132 -0.00416 -0.00189 -0.00632 2.01741 A23 2.11047 0.00330 0.00526 0.01861 0.02384 2.13431 A24 1.95774 0.00009 0.00164 -0.00002 0.00135 1.95909 A25 2.21497 -0.00339 -0.00680 -0.01858 -0.02539 2.18958 A26 2.15179 0.00021 0.00218 0.00148 0.00366 2.15545 A27 2.15169 0.00051 0.00333 0.00360 0.00692 2.15861 A28 1.97969 -0.00072 -0.00551 -0.00506 -0.01058 1.96912 A29 1.98540 -0.00273 -0.00145 -0.01400 -0.01568 1.96972 A30 2.11652 0.00386 0.00643 0.02133 0.02734 2.14386 A31 2.18097 -0.00112 -0.00430 -0.00674 -0.01144 2.16953 A32 2.14719 0.00067 0.00180 0.00509 0.00684 2.15404 A33 2.15575 0.00018 0.00214 0.00129 0.00338 2.15913 A34 1.98023 -0.00085 -0.00389 -0.00631 -0.01024 1.96999 D1 3.11597 -0.00008 0.00429 0.01604 0.02028 3.13625 D2 1.04422 0.00026 0.00402 0.01290 0.01678 1.06100 D3 -0.82290 -0.00177 0.00230 -0.01531 -0.01307 -0.83597 D4 0.10340 -0.00095 0.00830 0.01955 0.02788 0.13128 D5 -1.96835 -0.00061 0.00803 0.01641 0.02438 -1.94397 D6 2.44772 -0.00264 0.00631 -0.01180 -0.00547 2.44225 D7 -0.01051 0.00025 0.00161 -0.01067 -0.00898 -0.01949 D8 -3.01676 -0.00071 0.00852 0.01204 0.02023 -2.99653 D9 2.99102 0.00151 -0.00254 -0.01155 -0.01389 2.97713 D10 -0.01523 0.00054 0.00438 0.01116 0.01531 0.00009 D11 -0.99190 -0.00053 -0.00542 -0.00226 -0.00768 -0.99957 D12 1.01397 -0.00044 -0.00504 -0.00428 -0.00933 1.00463 D13 -3.12544 -0.00003 -0.00388 0.00066 -0.00303 -3.12848 D14 -1.11958 0.00006 -0.00350 -0.00136 -0.00469 -1.12427 D15 1.04567 -0.00014 -0.00227 -0.00330 -0.00567 1.04000 D16 3.05153 -0.00004 -0.00189 -0.00532 -0.00733 3.04421 D17 0.75852 0.00125 -0.00432 0.01174 0.00748 0.76600 D18 -2.35828 0.00032 -0.01718 -0.01289 -0.03046 -2.38874 D19 3.10115 0.00003 -0.00309 -0.01743 -0.02018 3.08098 D20 -0.01565 -0.00091 -0.01595 -0.04205 -0.05811 -0.07376 D21 -1.13836 0.00130 0.00358 -0.00144 0.00216 -1.13620 D22 2.02803 0.00036 -0.00929 -0.02606 -0.03578 1.99225 D23 3.13954 0.00036 -0.01049 0.00944 -0.00096 3.13858 D24 -0.12632 0.00100 -0.01706 -0.01390 -0.03117 -0.15748 D25 -1.14059 0.00116 -0.01072 0.01715 0.00661 -1.13397 D26 1.87674 0.00180 -0.01729 -0.00619 -0.02359 1.85315 D27 0.85374 0.00204 -0.00433 0.03828 0.03398 0.88771 D28 -2.41212 0.00268 -0.01090 0.01493 0.00377 -2.40835 D29 0.95698 0.00075 0.00732 0.00560 0.01280 0.96978 D30 3.09545 -0.00029 0.00487 -0.00110 0.00323 3.09868 D31 -1.10846 -0.00002 0.00441 0.01150 0.01656 -1.09189 D32 2.27836 -0.00086 0.00764 -0.02289 -0.01496 2.26340 D33 -0.86206 -0.00173 0.00145 -0.03803 -0.03671 -0.89877 D34 -0.01890 0.00076 0.01121 0.00855 0.01981 0.00090 D35 3.12386 -0.00011 0.00503 -0.00659 -0.00194 3.12192 D36 -1.96262 -0.00230 0.00172 -0.02202 -0.02016 -1.98279 D37 1.18014 -0.00317 -0.00447 -0.03716 -0.04192 1.13822 D38 0.04149 -0.00012 -0.00156 -0.00471 -0.00618 0.03531 D39 -1.88350 -0.00117 -0.00088 -0.01114 -0.01193 -1.89543 D40 -0.06181 0.00052 0.05769 -0.02803 0.02976 -0.03205 D41 3.07624 0.00054 0.05539 -0.02216 0.03332 3.10956 D42 3.07843 0.00153 0.06506 -0.01047 0.05450 3.13293 D43 -0.06671 0.00155 0.06276 -0.00461 0.05806 -0.00865 D44 0.07146 -0.00022 0.00307 0.01286 0.01596 0.08742 D45 -3.09599 0.00084 0.01709 0.03900 0.05519 -3.04080 D46 -3.06888 -0.00116 -0.00383 -0.00341 -0.00665 -3.07553 D47 0.04686 -0.00010 0.01019 0.02273 0.03258 0.07944 D48 -3.09119 -0.00058 -0.04991 0.02524 -0.02452 -3.11571 D49 0.04571 -0.00015 -0.05659 0.04566 -0.01079 0.03492 D50 0.07809 -0.00161 -0.06450 -0.00222 -0.06687 0.01121 D51 -3.06819 -0.00118 -0.07119 0.01819 -0.05314 -3.12133 Item Value Threshold Converged? Maximum Force 0.014367 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.142292 0.001800 NO RMS Displacement 0.033383 0.001200 NO Predicted change in Energy=-1.864855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809958 1.255893 -0.286039 2 6 0 0.666009 1.064081 -0.312673 3 6 0 -0.172454 3.574683 -0.198845 4 6 0 -1.247503 2.522710 -0.241776 5 1 0 -1.448937 0.383262 -0.173318 6 1 0 -2.278196 2.816357 -0.089920 7 1 0 -0.549974 4.617936 -0.165512 8 1 0 0.987919 0.010103 -0.343534 9 16 0 1.214383 1.869331 1.341883 10 8 0 0.550902 3.423680 1.052861 11 8 0 0.488428 1.166920 2.399348 12 6 0 0.840334 3.334280 -1.317366 13 6 0 1.217514 4.299959 -2.156735 14 1 0 0.818429 5.306610 -2.128053 15 1 0 1.954303 4.162207 -2.938778 16 6 0 1.349670 1.940248 -1.324168 17 6 0 2.323644 1.497571 -2.126564 18 1 0 2.838012 2.125588 -2.841676 19 1 0 2.674896 0.475400 -2.136037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488617 0.000000 3 C 2.406409 2.649358 0.000000 4 C 1.340981 2.407105 1.504734 0.000000 5 H 1.087422 2.226193 3.437329 2.150000 0.000000 6 H 2.151565 3.433429 2.240775 1.082412 2.571882 7 H 3.374234 3.759010 1.109959 2.209601 4.329049 8 H 2.188072 1.102474 3.751484 3.364619 2.471131 9 S 2.669156 1.920077 2.684284 2.999294 3.405512 10 O 2.888580 2.728669 1.453551 2.392090 3.840184 11 O 2.984129 2.719773 3.603428 3.439064 3.314531 12 C 2.847243 2.488695 1.527947 2.484876 3.906165 13 C 4.108100 3.765053 2.508260 3.591934 5.136577 14 H 4.738456 4.617130 2.775476 3.946672 5.762057 15 H 4.808828 4.260811 3.517885 4.495924 5.788803 16 C 2.491996 1.502725 2.500918 2.873351 3.403067 17 C 3.642170 2.495169 3.776374 4.166105 4.391950 18 H 4.538209 3.498607 4.259969 4.858871 5.341702 19 H 4.021924 2.776118 4.633106 4.812995 4.568015 6 7 8 9 10 6 H 0.000000 7 H 2.497629 0.000000 8 H 4.313570 4.860960 0.000000 9 S 3.891661 3.597225 2.519652 0.000000 10 O 3.111043 2.030421 3.713948 1.714567 0.000000 11 O 4.070787 4.423381 3.018463 1.462403 2.628668 12 C 3.391180 2.215287 3.467029 3.059019 2.389506 13 C 4.323515 2.681435 4.662968 4.260081 3.393190 14 H 4.465919 2.489652 5.591621 4.900216 3.706104 15 H 5.276491 3.764319 4.990908 4.912110 4.295130 16 C 3.930947 3.481543 2.194987 2.670423 2.913566 17 C 5.202311 4.673338 2.678791 3.660436 4.118404 18 H 5.850206 4.985189 3.760165 4.494887 4.699291 19 H 5.848059 5.607438 2.505087 4.021452 4.834540 11 12 13 14 15 11 O 0.000000 12 C 4.316857 0.000000 13 C 5.577220 1.333919 0.000000 14 H 6.143557 2.132552 1.083254 0.000000 15 H 6.294134 2.134330 1.083248 1.804756 0.000000 16 C 3.899274 1.484182 2.505767 3.501548 2.812410 17 C 4.895020 2.495698 3.012940 4.095663 2.810051 18 H 5.823051 2.788400 2.796971 3.834954 2.222203 19 H 5.082181 3.494143 4.092876 5.175628 3.841379 16 17 18 19 16 C 0.000000 17 C 1.337321 0.000000 18 H 2.133623 1.081834 0.000000 19 H 2.135682 1.080880 1.802125 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 -0.594651 -0.079606 1.713754 2 6 0 -0.308529 0.992182 0.721089 3 6 0 0.389376 -1.461929 0.007390 4 6 0 -0.234092 -1.324616 1.369982 5 1 0 -1.185887 0.165796 2.592790 6 1 0 -0.489401 -2.218197 1.924911 7 1 0 0.685141 -2.497399 -0.261559 8 1 0 -0.623469 2.000673 1.036062 9 16 0 -1.337048 0.428643 -0.799196 10 8 0 -0.618192 -1.117188 -0.981939 11 8 0 -2.721564 0.322965 -0.340316 12 6 0 1.521673 -0.448907 -0.154824 13 6 0 2.736183 -0.799859 -0.580426 14 1 0 3.016694 -1.820107 -0.812471 15 1 0 3.546403 -0.096769 -0.730873 16 6 0 1.094001 0.931089 0.185031 17 6 0 1.856275 2.017865 0.022904 18 1 0 2.858341 1.987508 -0.383678 19 1 0 1.541587 3.016674 0.290586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6497908 0.9776543 0.8637830 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 350.7415977307 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009449 0.000865 0.003612 Ang= -1.16 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) = -0.323355507696E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9991 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 0.000639787 -0.004476719 0.003624699 2 6 0.003417049 0.004789547 0.007665855 3 6 -0.000370495 0.002725013 -0.000505547 4 6 -0.001672270 0.002505641 0.006067195 5 1 0.000922701 -0.000033080 -0.003973329 6 1 0.000239477 0.000842001 -0.003984328 7 1 0.000402184 -0.000530418 0.001806523 8 1 -0.000627565 0.000086462 0.000006588 9 16 -0.006680440 -0.000631032 -0.003005462 10 8 0.001331288 -0.007269779 -0.003818263 11 8 0.003041715 0.003306088 -0.004931556 12 6 0.001074680 0.000590633 0.001018976 13 6 -0.000470878 0.000283147 -0.000344219 14 1 0.000549633 -0.000824000 0.000391409 15 1 -0.001061837 -0.000245553 0.000298380 16 6 0.000274793 -0.000624504 -0.001478300 17 6 -0.000413772 -0.000668473 0.000678986 18 1 -0.000500570 -0.000457628 0.000220471 19 1 -0.000095479 0.000632655 0.000261921 ------------------------------------------------------------------- Cartesian Forces: Max 0.007665855 RMS 0.002635507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007567847 RMS 0.001454458 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.94D-03 DEPred=-1.86D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D+00 7.0442D-01 Trust test= 1.04D+00 RLast= 2.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00599 0.00933 0.01015 0.01194 Eigenvalues --- 0.01636 0.02121 0.03067 0.03071 0.03089 Eigenvalues --- 0.03315 0.04384 0.05085 0.06759 0.07275 Eigenvalues --- 0.07938 0.09182 0.10698 0.12458 0.12873 Eigenvalues --- 0.15023 0.15478 0.15643 0.15962 0.16001 Eigenvalues --- 0.16002 0.16013 0.18551 0.20248 0.21048 Eigenvalues --- 0.24916 0.25630 0.27006 0.27588 0.28189 Eigenvalues --- 0.29325 0.30880 0.31294 0.31458 0.31564 Eigenvalues --- 0.31655 0.32990 0.33825 0.33875 0.33884 Eigenvalues --- 0.34836 0.42525 0.58529 0.60789 0.60929 Eigenvalues --- 0.66714 RFO step: Lambda=-2.61959457D-03 EMin= 4.61092038D-03 Quartic linear search produced a step of 0.06650. Iteration 1 RMS(Cart)= 0.03825651 RMS(Int)= 0.00166265 Iteration 2 RMS(Cart)= 0.00156249 RMS(Int)= 0.00052636 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00052636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81308 -0.00046 0.00110 0.00317 0.00437 2.81745 R2 2.53409 0.00336 -0.00076 0.01029 0.00999 2.54407 R3 2.05493 -0.00093 0.00013 -0.00372 -0.00359 2.05134 R4 2.08337 -0.00027 0.00120 0.00332 0.00453 2.08790 R5 3.62842 -0.00757 -0.00422 -0.02248 -0.02677 3.60165 R6 2.83974 -0.00123 0.00073 0.00072 0.00134 2.84108 R7 2.84353 -0.00011 0.00016 0.00595 0.00641 2.84994 R8 2.09752 -0.00058 0.00014 -0.00128 -0.00114 2.09638 R9 2.74681 -0.00384 0.00176 -0.01370 -0.01195 2.73486 R10 2.88740 -0.00066 -0.00134 -0.00486 -0.00631 2.88109 R11 2.04546 -0.00056 0.00017 -0.00058 -0.00042 2.04504 R12 3.24006 -0.00497 -0.00334 -0.02126 -0.02475 3.21531 R13 2.76354 -0.00666 0.00145 -0.02682 -0.02536 2.73818 R14 2.52074 -0.00106 0.00016 0.00508 0.00524 2.52598 R15 2.80470 -0.00025 0.00078 -0.00113 -0.00064 2.80406 R16 2.04705 -0.00096 0.00033 -0.00409 -0.00376 2.04330 R17 2.04704 -0.00091 0.00019 -0.00506 -0.00487 2.04218 R18 2.52717 -0.00127 -0.00010 0.00431 0.00421 2.53138 R19 2.04437 -0.00065 0.00004 -0.00456 -0.00452 2.03985 R20 2.04257 -0.00063 0.00007 -0.00423 -0.00416 2.03841 A1 2.03290 -0.00062 -0.00048 -0.00287 -0.00340 2.02950 A2 2.07267 -0.00043 0.00147 0.01063 0.00999 2.08266 A3 2.16874 0.00117 -0.00104 0.00460 0.00144 2.17018 A4 1.99675 -0.00088 -0.00026 -0.00890 -0.00949 1.98726 A5 1.78617 0.00089 -0.00051 0.01220 0.01176 1.79794 A6 1.96925 0.00029 -0.00039 -0.01072 -0.01106 1.95820 A7 1.91949 0.00070 0.00057 0.00912 0.00972 1.92920 A8 1.98857 -0.00024 -0.00104 -0.00530 -0.00668 1.98188 A9 1.77784 -0.00053 0.00209 0.00926 0.01143 1.78927 A10 1.99869 -0.00033 -0.00070 0.00575 0.00479 2.00348 A11 1.88334 -0.00022 -0.00108 -0.00417 -0.00508 1.87827 A12 1.92057 0.00064 -0.00085 -0.01126 -0.01183 1.90874 A13 1.81424 0.00092 0.00131 -0.00644 -0.00518 1.80905 A14 1.97720 0.00044 -0.00066 0.01456 0.01377 1.99098 A15 1.85895 -0.00162 0.00242 0.00065 0.00293 1.86188 A16 2.01338 -0.00106 -0.00018 -0.00239 -0.00320 2.01017 A17 2.17927 0.00114 -0.00121 0.00536 0.00114 2.18041 A18 2.07904 0.00012 0.00113 0.01472 0.01288 2.09192 A19 1.69554 0.00086 0.00106 -0.00600 -0.00511 1.69043 A20 1.85448 -0.00032 0.00002 -0.00122 -0.00113 1.85335 A21 1.94467 -0.00033 -0.00048 -0.00285 -0.00327 1.94140 A22 2.01741 0.00157 -0.00042 0.01942 0.01899 2.03639 A23 2.13431 -0.00023 0.00159 0.00289 0.00451 2.13882 A24 1.95909 -0.00013 0.00009 0.00570 0.00567 1.96476 A25 2.18958 0.00035 -0.00169 -0.00839 -0.01005 2.17954 A26 2.15545 -0.00013 0.00024 0.00046 0.00068 2.15614 A27 2.15861 -0.00014 0.00046 0.00003 0.00047 2.15909 A28 1.96912 0.00026 -0.00070 -0.00048 -0.00121 1.96791 A29 1.96972 0.00008 -0.00104 -0.00496 -0.00614 1.96358 A30 2.14386 -0.00142 0.00182 -0.00046 0.00136 2.14521 A31 2.16953 0.00134 -0.00076 0.00530 0.00455 2.17408 A32 2.15404 0.00009 0.00045 0.00340 0.00383 2.15786 A33 2.15913 -0.00015 0.00022 0.00102 0.00121 2.16034 A34 1.96999 0.00006 -0.00068 -0.00451 -0.00522 1.96477 D1 3.13625 -0.00003 0.00135 0.00017 0.00150 3.13775 D2 1.06100 -0.00100 0.00112 -0.01418 -0.01294 1.04806 D3 -0.83597 -0.00096 -0.00087 -0.02712 -0.02791 -0.86388 D4 0.13128 -0.00107 0.00185 -0.09474 -0.09307 0.03821 D5 -1.94397 -0.00204 0.00162 -0.10909 -0.10751 -2.05148 D6 2.44225 -0.00200 -0.00036 -0.12203 -0.12248 2.31977 D7 -0.01949 0.00060 -0.00060 0.01922 0.01859 -0.00089 D8 -2.99653 -0.00078 0.00135 -0.10772 -0.10598 -3.10251 D9 2.97713 0.00155 -0.00092 0.12041 0.11917 3.09629 D10 0.00009 0.00017 0.00102 -0.00653 -0.00541 -0.00532 D11 -0.99957 -0.00022 -0.00051 -0.00045 -0.00117 -1.00075 D12 1.00463 -0.00034 -0.00062 -0.00613 -0.00691 0.99772 D13 -3.12848 -0.00003 -0.00020 -0.00137 -0.00160 -3.13008 D14 -1.12427 -0.00015 -0.00031 -0.00704 -0.00735 -1.13161 D15 1.04000 0.00021 -0.00038 -0.00456 -0.00486 1.03513 D16 3.04421 0.00009 -0.00049 -0.01024 -0.01061 3.03360 D17 0.76600 0.00122 0.00050 0.01155 0.01206 0.77806 D18 -2.38874 0.00084 -0.00203 0.00160 -0.00044 -2.38917 D19 3.08098 -0.00003 -0.00134 -0.01735 -0.01862 3.06235 D20 -0.07376 -0.00041 -0.00386 -0.02730 -0.03112 -0.10488 D21 -1.13620 0.00037 0.00014 -0.00328 -0.00316 -1.13936 D22 1.99225 -0.00001 -0.00238 -0.01323 -0.01566 1.97659 D23 3.13858 0.00074 -0.00006 0.01299 0.01279 -3.13182 D24 -0.15748 0.00215 -0.00207 0.13133 0.12947 -0.02802 D25 -1.13397 0.00155 0.00044 0.00556 0.00576 -1.12821 D26 1.85315 0.00296 -0.00157 0.12390 0.12244 1.97559 D27 0.88771 -0.00016 0.00226 -0.00203 0.00020 0.88791 D28 -2.40835 0.00125 0.00025 0.11631 0.11688 -2.29147 D29 0.96978 0.00004 0.00085 -0.00765 -0.00645 0.96332 D30 3.09868 0.00004 0.00022 -0.00649 -0.00614 3.09254 D31 -1.09189 0.00025 0.00110 0.00727 0.00837 -1.08352 D32 2.26340 -0.00037 -0.00099 -0.02597 -0.02719 2.23621 D33 -0.89877 -0.00039 -0.00244 -0.01587 -0.01853 -0.91730 D34 0.00090 -0.00084 0.00132 -0.03624 -0.03495 -0.03404 D35 3.12192 -0.00086 -0.00013 -0.02614 -0.02629 3.09563 D36 -1.98279 -0.00121 -0.00134 -0.03634 -0.03761 -2.02040 D37 1.13822 -0.00122 -0.00279 -0.02624 -0.02895 1.10928 D38 0.03531 0.00008 -0.00041 0.00482 0.00452 0.03983 D39 -1.89543 0.00013 -0.00079 0.00978 0.00905 -1.88638 D40 -0.03205 0.00035 0.00198 0.05716 0.05911 0.02706 D41 3.10956 0.00054 0.00222 0.06886 0.07104 -3.10258 D42 3.13293 0.00038 0.00362 0.04549 0.04914 -3.10112 D43 -0.00865 0.00056 0.00386 0.05719 0.06107 0.05243 D44 0.08742 -0.00047 0.00106 0.00883 0.00987 0.09729 D45 -3.04080 -0.00006 0.00367 0.01901 0.02264 -3.01816 D46 -3.07553 -0.00050 -0.00044 0.01948 0.01898 -3.05654 D47 0.07944 -0.00008 0.00217 0.02966 0.03175 0.11119 D48 -3.11571 -0.00003 -0.00163 -0.04811 -0.04969 3.11778 D49 0.03492 0.00000 -0.00072 -0.03408 -0.03475 0.00017 D50 0.01121 -0.00047 -0.00445 -0.05929 -0.06379 -0.05258 D51 -3.12133 -0.00044 -0.00353 -0.04527 -0.04885 3.11300 Item Value Threshold Converged? Maximum Force 0.007568 0.000450 NO RMS Force 0.001454 0.000300 NO Maximum Displacement 0.193005 0.001800 NO RMS Displacement 0.038316 0.001200 NO Predicted change in Energy=-1.485670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804532 1.261990 -0.277307 2 6 0 0.674078 1.071168 -0.290348 3 6 0 -0.157641 3.582454 -0.171712 4 6 0 -1.240897 2.534182 -0.217782 5 1 0 -1.452990 0.391441 -0.275452 6 1 0 -2.280338 2.830937 -0.166464 7 1 0 -0.524175 4.627859 -0.112926 8 1 0 0.987759 0.012740 -0.335839 9 16 0 1.223307 1.861126 1.354889 10 8 0 0.570545 3.405692 1.066417 11 8 0 0.493742 1.169597 2.398473 12 6 0 0.834640 3.333960 -1.302222 13 6 0 1.193614 4.288222 -2.166670 14 1 0 0.831215 5.305767 -2.117623 15 1 0 1.867886 4.124162 -2.995099 16 6 0 1.350233 1.942606 -1.311974 17 6 0 2.329876 1.500724 -2.111616 18 1 0 2.808680 2.109811 -2.863251 19 1 0 2.712422 0.492379 -2.090396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490929 0.000000 3 C 2.411259 2.648091 0.000000 4 C 1.346265 2.410975 1.508125 0.000000 5 H 1.085522 2.233085 3.445469 2.153984 0.000000 6 H 2.156823 3.441033 2.251810 1.082190 2.578279 7 H 3.381522 3.757304 1.109358 2.215438 4.340086 8 H 2.185488 1.104869 3.752564 3.367271 2.470692 9 S 2.671172 1.905910 2.683374 2.999767 3.461293 10 O 2.879565 2.702135 1.447226 2.385377 3.870532 11 O 2.975542 2.696659 3.584972 3.422843 3.397818 12 C 2.833795 2.483928 1.524606 2.474572 3.865996 13 C 4.089053 3.760310 2.510748 3.577941 5.076034 14 H 4.734402 4.614699 2.781046 3.947749 5.723791 15 H 4.766575 4.249897 3.516778 4.461620 5.688401 16 C 2.485314 1.503433 2.502595 2.874225 3.367277 17 C 3.639532 2.498640 3.779493 4.171937 4.348802 18 H 4.523407 3.500733 4.267566 4.855684 5.273645 19 H 4.030950 2.780291 4.633268 4.827460 4.544763 6 7 8 9 10 6 H 0.000000 7 H 2.513146 0.000000 8 H 4.318725 4.861580 0.000000 9 S 3.940886 3.586500 2.516063 0.000000 10 O 3.158778 2.020632 3.694931 1.701470 0.000000 11 O 4.127284 4.393501 3.009790 1.448981 2.603919 12 C 3.353516 2.221481 3.462346 3.062767 2.384396 13 C 4.265308 2.698892 4.655541 4.277038 3.408801 14 H 4.428721 2.513056 5.587073 4.906896 3.717034 15 H 5.184725 3.779232 4.974945 4.945626 4.323796 16 C 3.909268 3.487363 2.192854 2.671125 2.899186 17 C 5.177563 4.681810 2.677453 3.656644 4.101713 18 H 5.804377 5.001277 3.755166 4.513087 4.704343 19 H 5.839352 5.611429 2.506588 3.995112 4.800052 11 12 13 14 15 11 O 0.000000 12 C 4.300677 0.000000 13 C 5.572806 1.336693 0.000000 14 H 6.133263 2.133755 1.081266 0.000000 15 H 6.301456 2.134912 1.080673 1.800234 0.000000 16 C 3.885684 1.483845 2.501389 3.497041 2.803580 17 C 4.880772 2.500321 3.010692 4.089544 2.806493 18 H 5.824833 2.798604 2.799845 3.831509 2.227125 19 H 5.052832 3.495978 4.089134 5.168015 3.836870 16 17 18 19 16 C 0.000000 17 C 1.339547 0.000000 18 H 2.135763 1.079442 0.000000 19 H 2.136506 1.078680 1.795176 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 -0.574884 -0.102996 1.713856 2 6 0 -0.314350 0.977873 0.720521 3 6 0 0.387297 -1.462976 -0.029369 4 6 0 -0.222217 -1.348900 1.345375 5 1 0 -1.061815 0.143354 2.652241 6 1 0 -0.378895 -2.238872 1.940805 7 1 0 0.666541 -2.493565 -0.330340 8 1 0 -0.622178 1.982512 1.062103 9 16 0 -1.350999 0.436674 -0.784456 10 8 0 -0.627813 -1.089556 -0.990916 11 8 0 -2.714909 0.311484 -0.311571 12 6 0 1.515860 -0.447296 -0.167803 13 6 0 2.742213 -0.786368 -0.577481 14 1 0 3.020075 -1.791599 -0.862857 15 1 0 3.564737 -0.089103 -0.649106 16 6 0 1.089168 0.929709 0.183745 17 6 0 1.843428 2.024415 0.019134 18 1 0 2.859307 2.001358 -0.345084 19 1 0 1.510895 3.022947 0.255580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577322 0.9805986 0.8649212 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 351.1010231105 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005654 -0.003579 -0.001812 Ang= -0.79 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) = -0.334965535437E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9990 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 -0.001465838 0.003049356 -0.001184078 2 6 0.002449014 0.001437452 0.005635201 3 6 -0.003248467 -0.000106265 0.002506851 4 6 0.000109529 -0.003047477 -0.002224912 5 1 0.001490479 -0.000097021 -0.000017244 6 1 0.001565471 0.000853284 -0.000109386 7 1 0.000203115 -0.000432997 0.000622144 8 1 -0.000543920 0.000822451 0.000633423 9 16 0.000259247 0.001632069 -0.009086021 10 8 0.002813987 -0.000994670 -0.000258126 11 8 -0.002467270 -0.003029115 0.004919744 12 6 0.003040835 0.003285415 -0.005007407 13 6 -0.002765008 -0.002044309 0.002268404 14 1 -0.000593763 -0.000226281 0.000051795 15 1 0.000999434 -0.000176394 0.000455348 16 6 0.002060540 -0.001488846 -0.002073476 17 6 -0.004141215 0.000241232 0.002182189 18 1 0.000671739 0.000959553 0.000592934 19 1 -0.000437907 -0.000637435 0.000092616 ------------------------------------------------------------------- Cartesian Forces: Max 0.009086021 RMS 0.002383039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006231223 RMS 0.001224227 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.16D-03 DEPred=-1.49D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D+00 1.1475D+00 Trust test= 7.81D-01 RLast= 3.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00597 0.00937 0.01088 0.01538 Eigenvalues --- 0.01698 0.02123 0.03059 0.03072 0.03111 Eigenvalues --- 0.03307 0.04115 0.05091 0.06199 0.07242 Eigenvalues --- 0.07882 0.09370 0.10479 0.12504 0.12789 Eigenvalues --- 0.15064 0.15781 0.15985 0.15998 0.16003 Eigenvalues --- 0.16013 0.16211 0.17969 0.18548 0.20903 Eigenvalues --- 0.25021 0.26070 0.27044 0.27588 0.28413 Eigenvalues --- 0.29291 0.30814 0.31143 0.31458 0.31565 Eigenvalues --- 0.31637 0.33629 0.33828 0.33877 0.33885 Eigenvalues --- 0.35462 0.43067 0.59138 0.60886 0.62028 Eigenvalues --- 0.66958 RFO step: Lambda=-8.48565215D-04 EMin= 4.44720827D-03 Quartic linear search produced a step of -0.10516. Iteration 1 RMS(Cart)= 0.01708336 RMS(Int)= 0.00015652 Iteration 2 RMS(Cart)= 0.00021451 RMS(Int)= 0.00007545 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81745 -0.00059 -0.00046 0.00131 0.00090 2.81834 R2 2.54407 -0.00247 -0.00105 -0.00309 -0.00413 2.53994 R3 2.05134 -0.00081 0.00038 -0.00232 -0.00194 2.04940 R4 2.08790 -0.00097 -0.00048 0.00148 0.00100 2.08890 R5 3.60165 -0.00461 0.00282 -0.04228 -0.03946 3.56218 R6 2.84108 -0.00085 -0.00014 0.00106 0.00096 2.84203 R7 2.84994 -0.00082 -0.00067 -0.00081 -0.00153 2.84841 R8 2.09638 -0.00044 0.00012 -0.00124 -0.00112 2.09527 R9 2.73486 0.00045 0.00126 0.00505 0.00628 2.74114 R10 2.88109 0.00095 0.00066 -0.00138 -0.00072 2.88037 R11 2.04504 -0.00127 0.00004 -0.00272 -0.00267 2.04237 R12 3.21531 -0.00119 0.00260 -0.02553 -0.02297 3.19234 R13 2.73818 0.00623 0.00267 0.01728 0.01995 2.75812 R14 2.52598 -0.00418 -0.00055 -0.00673 -0.00728 2.51871 R15 2.80406 0.00011 0.00007 0.00803 0.00813 2.81219 R16 2.04330 -0.00001 0.00039 0.00031 0.00071 2.04400 R17 2.04218 0.00030 0.00051 0.00062 0.00113 2.04331 R18 2.53138 -0.00476 -0.00044 -0.00860 -0.00904 2.52234 R19 2.03985 0.00043 0.00048 0.00082 0.00129 2.04114 R20 2.03841 0.00044 0.00044 0.00106 0.00150 2.03991 A1 2.02950 0.00038 0.00036 -0.00259 -0.00227 2.02723 A2 2.08266 -0.00148 -0.00105 -0.00224 -0.00306 2.07961 A3 2.17018 0.00108 -0.00015 0.00530 0.00538 2.17557 A4 1.98726 -0.00003 0.00100 -0.00748 -0.00652 1.98074 A5 1.79794 0.00131 -0.00124 0.01524 0.01408 1.81201 A6 1.95820 -0.00095 0.00116 -0.01374 -0.01274 1.94546 A7 1.92920 -0.00062 -0.00102 0.00112 0.00008 1.92929 A8 1.98188 0.00023 0.00070 -0.00270 -0.00207 1.97981 A9 1.78927 0.00018 -0.00120 0.01204 0.01089 1.80016 A10 2.00348 0.00012 -0.00050 -0.00031 -0.00073 2.00276 A11 1.87827 0.00101 0.00053 0.00934 0.00985 1.88812 A12 1.90874 -0.00047 0.00124 -0.01317 -0.01209 1.89665 A13 1.80905 0.00011 0.00055 -0.00151 -0.00101 1.80804 A14 1.99098 -0.00006 -0.00145 0.00558 0.00414 1.99512 A15 1.86188 -0.00065 -0.00031 0.00168 0.00150 1.86338 A16 2.01017 0.00007 0.00034 -0.00192 -0.00162 2.00855 A17 2.18041 0.00120 -0.00012 0.00421 0.00445 2.18487 A18 2.09192 -0.00129 -0.00135 -0.00177 -0.00276 2.08916 A19 1.69043 0.00052 0.00054 0.00302 0.00351 1.69394 A20 1.85335 0.00084 0.00012 0.00666 0.00677 1.86012 A21 1.94140 -0.00022 0.00034 0.00056 0.00088 1.94229 A22 2.03639 -0.00042 -0.00200 0.00485 0.00280 2.03919 A23 2.13882 -0.00079 -0.00047 0.00369 0.00322 2.14204 A24 1.96476 -0.00130 -0.00060 -0.00556 -0.00622 1.95854 A25 2.17954 0.00210 0.00106 0.00201 0.00307 2.18261 A26 2.15614 -0.00031 -0.00007 -0.00130 -0.00138 2.15476 A27 2.15909 -0.00024 -0.00005 -0.00018 -0.00024 2.15884 A28 1.96791 0.00055 0.00013 0.00155 0.00167 1.96958 A29 1.96358 0.00053 0.00065 -0.00307 -0.00245 1.96113 A30 2.14521 -0.00146 -0.00014 -0.00036 -0.00049 2.14472 A31 2.17408 0.00093 -0.00048 0.00334 0.00288 2.17696 A32 2.15786 -0.00034 -0.00040 0.00011 -0.00031 2.15755 A33 2.16034 -0.00033 -0.00013 -0.00149 -0.00164 2.15869 A34 1.96477 0.00068 0.00055 0.00162 0.00215 1.96691 D1 3.13775 -0.00040 -0.00016 0.00203 0.00182 3.13957 D2 1.04806 -0.00047 0.00136 -0.00523 -0.00389 1.04417 D3 -0.86388 -0.00099 0.00294 -0.02154 -0.01854 -0.88242 D4 0.03821 0.00013 0.00979 -0.00968 0.00008 0.03829 D5 -2.05148 0.00006 0.01130 -0.01693 -0.00563 -2.05711 D6 2.31977 -0.00046 0.01288 -0.03324 -0.02028 2.29949 D7 -0.00089 0.00012 -0.00196 0.00298 0.00103 0.00014 D8 -3.10251 0.00086 0.01114 -0.01225 -0.00116 -3.10367 D9 3.09629 -0.00052 -0.01253 0.01512 0.00264 3.09893 D10 -0.00532 0.00023 0.00057 -0.00011 0.00045 -0.00488 D11 -1.00075 0.00064 0.00012 -0.00067 -0.00055 -1.00129 D12 0.99772 0.00081 0.00073 0.00283 0.00355 1.00127 D13 -3.13008 0.00022 0.00017 -0.00133 -0.00117 -3.13125 D14 -1.13161 0.00040 0.00077 0.00216 0.00293 -1.12869 D15 1.03513 0.00014 0.00051 -0.00562 -0.00508 1.03005 D16 3.03360 0.00032 0.00112 -0.00213 -0.00098 3.03262 D17 0.77806 0.00066 -0.00127 0.01593 0.01457 0.79263 D18 -2.38917 0.00067 0.00005 0.01214 0.01212 -2.37706 D19 3.06235 -0.00006 0.00196 -0.00997 -0.00805 3.05431 D20 -0.10488 -0.00004 0.00327 -0.01376 -0.01049 -0.11537 D21 -1.13936 -0.00057 0.00033 -0.00245 -0.00216 -1.14152 D22 1.97659 -0.00056 0.00165 -0.00624 -0.00461 1.97198 D23 -3.13182 0.00067 -0.00134 0.01544 0.01411 -3.11771 D24 -0.02802 0.00002 -0.01361 0.02998 0.01635 -0.01167 D25 -1.12821 0.00154 -0.00061 0.01952 0.01894 -1.10928 D26 1.97559 0.00089 -0.01288 0.03406 0.02118 1.99676 D27 0.88791 0.00107 -0.00002 0.01972 0.01967 0.90759 D28 -2.29147 0.00042 -0.01229 0.03426 0.02191 -2.26956 D29 0.96332 -0.00132 0.00068 -0.01532 -0.01476 0.94857 D30 3.09254 -0.00063 0.00065 -0.01194 -0.01132 3.08122 D31 -1.08352 -0.00095 -0.00088 -0.00555 -0.00640 -1.08992 D32 2.23621 -0.00069 0.00286 -0.03446 -0.03153 2.20468 D33 -0.91730 -0.00057 0.00195 -0.02143 -0.01939 -0.93669 D34 -0.03404 -0.00039 0.00368 -0.02711 -0.02340 -0.05744 D35 3.09563 -0.00028 0.00276 -0.01408 -0.01126 3.08437 D36 -2.02040 -0.00009 0.00395 -0.02925 -0.02529 -2.04569 D37 1.10928 0.00002 0.00304 -0.01621 -0.01315 1.09612 D38 0.03983 0.00048 -0.00048 0.00918 0.00869 0.04852 D39 -1.88638 -0.00063 -0.00095 0.00027 -0.00068 -1.88706 D40 0.02706 -0.00036 -0.00622 -0.00711 -0.01328 0.01378 D41 -3.10258 -0.00080 -0.00747 -0.01527 -0.02269 -3.12528 D42 -3.10112 -0.00046 -0.00517 -0.02173 -0.02695 -3.12806 D43 0.05243 -0.00090 -0.00642 -0.02989 -0.03636 0.01607 D44 0.09729 -0.00024 -0.00104 0.00394 0.00288 0.10018 D45 -3.01816 -0.00021 -0.00238 0.00787 0.00545 -3.01271 D46 -3.05654 -0.00014 -0.00200 0.01734 0.01536 -3.04119 D47 0.11119 -0.00012 -0.00334 0.02127 0.01792 0.12911 D48 3.11778 0.00096 0.00522 0.03171 0.03692 -3.12849 D49 0.00017 0.00035 0.00365 0.01811 0.02175 0.02192 D50 -0.05258 0.00096 0.00671 0.02735 0.03407 -0.01850 D51 3.11300 0.00035 0.00514 0.01376 0.01891 3.13191 Item Value Threshold Converged? Maximum Force 0.006231 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.078332 0.001800 NO RMS Displacement 0.017123 0.001200 NO Predicted change in Energy=-4.473193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799525 1.269855 -0.286678 2 6 0 0.679545 1.078631 -0.278212 3 6 0 -0.146755 3.583782 -0.160976 4 6 0 -1.232899 2.540760 -0.227281 5 1 0 -1.444825 0.398352 -0.300783 6 1 0 -2.269584 2.844158 -0.191052 7 1 0 -0.510428 4.628676 -0.088152 8 1 0 0.986924 0.017923 -0.326399 9 16 0 1.224209 1.851634 1.352473 10 8 0 0.589826 3.392325 1.073887 11 8 0 0.490377 1.159259 2.407154 12 6 0 0.834997 3.339040 -1.300945 13 6 0 1.172958 4.285334 -2.176603 14 1 0 0.789763 5.296153 -2.139838 15 1 0 1.856082 4.124951 -2.999262 16 6 0 1.352247 1.943696 -1.308245 17 6 0 2.325685 1.497702 -2.105180 18 1 0 2.824830 2.111469 -2.840582 19 1 0 2.693994 0.483117 -2.090227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491404 0.000000 3 C 2.407524 2.640511 0.000000 4 C 1.344077 2.407874 1.507316 0.000000 5 H 1.084495 2.230748 3.442601 2.154120 0.000000 6 H 2.156073 3.438320 2.248189 1.080777 2.583454 7 H 3.377081 3.748997 1.108767 2.213756 4.337506 8 H 2.181814 1.105399 3.745390 3.361867 2.461460 9 S 2.668479 1.885026 2.677761 3.001316 3.459628 10 O 2.878596 2.681305 1.450549 2.395940 3.872131 11 O 2.988780 2.693227 3.588808 3.437801 3.414222 12 C 2.825231 2.485879 1.524227 2.462965 3.852994 13 C 4.068860 3.759028 2.509297 3.554088 5.047784 14 H 4.708622 4.611431 2.779420 3.916788 5.688934 15 H 4.749941 4.250696 3.515691 4.442447 5.662624 16 C 2.475436 1.503939 2.500623 2.864951 3.350623 17 C 3.622955 2.494636 3.774204 4.156680 4.322171 18 H 4.512947 3.497820 4.263603 4.845492 5.255027 19 H 4.009542 2.774175 4.626661 4.808841 4.509892 6 7 8 9 10 6 H 0.000000 7 H 2.507933 0.000000 8 H 4.314020 4.853645 0.000000 9 S 3.946412 3.577195 2.497481 0.000000 10 O 3.174395 2.022241 3.674926 1.689313 0.000000 11 O 4.148126 4.389194 3.003585 1.459536 2.602706 12 C 3.333946 2.223555 3.464483 3.066674 2.388049 13 C 4.227351 2.704311 4.654961 4.287178 3.420993 14 H 4.378316 2.519015 5.584545 4.924397 3.740664 15 H 5.152435 3.785322 4.976676 4.950235 4.327896 16 C 3.895717 3.488166 2.192278 2.665387 2.890392 17 C 5.156871 4.681339 2.673217 3.646077 4.087697 18 H 5.788773 5.003613 3.752592 4.495688 4.686033 19 H 5.815367 5.609125 2.498316 3.985636 4.785670 11 12 13 14 15 11 O 0.000000 12 C 4.315114 0.000000 13 C 5.590089 1.332842 0.000000 14 H 6.154564 2.129807 1.081640 0.000000 15 H 6.315838 2.131795 1.081272 1.802043 0.000000 16 C 3.893886 1.488148 2.503889 3.499558 2.805577 17 C 4.883037 2.501893 3.017411 4.097375 2.814666 18 H 5.821950 2.799437 2.809847 3.843794 2.240036 19 H 5.053665 3.497876 4.096080 5.176280 3.845958 16 17 18 19 16 C 0.000000 17 C 1.334765 0.000000 18 H 2.131832 1.080126 0.000000 19 H 2.131918 1.079472 1.797688 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 -0.551663 -0.115943 1.712954 2 6 0 -0.324339 0.966350 0.712329 3 6 0 0.394308 -1.458164 -0.047658 4 6 0 -0.189992 -1.354941 1.337961 5 1 0 -1.021616 0.129449 2.659028 6 1 0 -0.319563 -2.248226 1.932378 7 1 0 0.668690 -2.485931 -0.360345 8 1 0 -0.638850 1.965632 1.065068 9 16 0 -1.358291 0.432838 -0.770787 10 8 0 -0.629703 -1.073877 -1.000454 11 8 0 -2.729948 0.290704 -0.292667 12 6 0 1.521271 -0.440343 -0.179039 13 6 0 2.750893 -0.773235 -0.571058 14 1 0 3.039807 -1.781234 -0.836412 15 1 0 3.565296 -0.067017 -0.655629 16 6 0 1.081188 0.935649 0.178114 17 6 0 1.819987 2.035785 0.018509 18 1 0 2.825908 2.028750 -0.374867 19 1 0 1.480263 3.027609 0.275670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6666941 0.9807629 0.8645639 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 351.2791068271 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002358 -0.002623 -0.003733 Ang= -0.59 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) = -0.339292153892E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9990 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 -0.001772351 0.000694486 -0.000476309 2 6 0.000404759 -0.001650173 0.001002936 3 6 -0.002951843 0.000714340 0.002602805 4 6 -0.000684090 -0.001135490 -0.000592632 5 1 0.000849908 -0.000351986 -0.000013689 6 1 0.000664975 0.000789306 -0.000086845 7 1 0.000442482 -0.000194508 0.000680819 8 1 -0.000185576 0.000247345 0.000456837 9 16 0.000010097 -0.003918718 0.002735077 10 8 -0.000412790 0.002877865 -0.002943408 11 8 0.001433451 0.000971918 -0.002049712 12 6 0.003054227 -0.001821402 -0.001773779 13 6 -0.000772720 0.001008481 -0.000121115 14 1 -0.000142908 -0.000052759 0.000026245 15 1 0.000266649 -0.000140052 0.000023905 16 6 -0.000803596 0.002979738 0.001345869 17 6 0.000597943 -0.001015318 -0.000654594 18 1 0.000083874 0.000371653 -0.000100392 19 1 -0.000082491 -0.000374728 -0.000062017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918718 RMS 0.001369594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816839 RMS 0.000630875 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.33D-04 DEPred=-4.47D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D+00 3.9520D-01 Trust test= 9.67D-01 RLast= 1.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00602 0.00927 0.01069 0.01418 Eigenvalues --- 0.01754 0.01995 0.03065 0.03074 0.03111 Eigenvalues --- 0.03267 0.04493 0.05130 0.06519 0.07111 Eigenvalues --- 0.07808 0.09167 0.10610 0.12673 0.13097 Eigenvalues --- 0.15047 0.15857 0.15946 0.15994 0.16001 Eigenvalues --- 0.16006 0.16021 0.18286 0.20663 0.21163 Eigenvalues --- 0.24994 0.25632 0.27042 0.27756 0.28194 Eigenvalues --- 0.29698 0.30730 0.31052 0.31466 0.31565 Eigenvalues --- 0.31592 0.33409 0.33834 0.33876 0.33880 Eigenvalues --- 0.35997 0.44086 0.58898 0.61204 0.61648 Eigenvalues --- 0.70001 RFO step: Lambda=-2.03621603D-04 EMin= 4.44530153D-03 Quartic linear search produced a step of -0.02349. Iteration 1 RMS(Cart)= 0.00835837 RMS(Int)= 0.00004559 Iteration 2 RMS(Cart)= 0.00005413 RMS(Int)= 0.00001452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81834 0.00108 -0.00002 0.00368 0.00367 2.82201 R2 2.53994 0.00027 0.00010 -0.00088 -0.00077 2.53917 R3 2.04940 -0.00022 0.00005 -0.00098 -0.00093 2.04847 R4 2.08890 -0.00031 -0.00002 -0.00088 -0.00090 2.08800 R5 3.56218 -0.00034 0.00093 -0.00068 0.00025 3.56244 R6 2.84203 0.00104 -0.00002 0.00504 0.00502 2.84705 R7 2.84841 0.00040 0.00004 0.00069 0.00072 2.84914 R8 2.09527 -0.00028 0.00003 -0.00090 -0.00088 2.09439 R9 2.74114 -0.00140 -0.00015 -0.00270 -0.00286 2.73828 R10 2.88037 0.00203 0.00002 0.00706 0.00707 2.88744 R11 2.04237 -0.00042 0.00006 -0.00162 -0.00156 2.04082 R12 3.19234 0.00282 0.00054 0.00371 0.00425 3.19658 R13 2.75812 -0.00266 -0.00047 -0.00482 -0.00529 2.75283 R14 2.51871 0.00046 0.00017 0.00069 0.00087 2.51957 R15 2.81219 -0.00086 -0.00019 -0.00187 -0.00207 2.81013 R16 2.04400 0.00000 -0.00002 -0.00029 -0.00030 2.04370 R17 2.04331 0.00017 -0.00003 0.00029 0.00026 2.04357 R18 2.52234 0.00127 0.00021 0.00182 0.00203 2.52437 R19 2.04114 0.00032 -0.00003 0.00065 0.00062 2.04176 R20 2.03991 0.00032 -0.00004 0.00063 0.00059 2.04050 A1 2.02723 0.00000 0.00005 0.00033 0.00036 2.02760 A2 2.07961 -0.00092 0.00007 -0.00536 -0.00531 2.07430 A3 2.17557 0.00091 -0.00013 0.00545 0.00531 2.18088 A4 1.98074 -0.00004 0.00015 -0.00115 -0.00098 1.97976 A5 1.81201 0.00090 -0.00033 0.00686 0.00653 1.81854 A6 1.94546 -0.00039 0.00030 -0.00290 -0.00259 1.94287 A7 1.92929 -0.00038 0.00000 -0.00375 -0.00376 1.92553 A8 1.97981 0.00038 0.00005 0.00395 0.00399 1.98380 A9 1.80016 -0.00047 -0.00026 -0.00304 -0.00330 1.79687 A10 2.00276 0.00012 0.00002 0.00252 0.00255 2.00531 A11 1.88812 0.00078 -0.00023 0.00967 0.00942 1.89753 A12 1.89665 0.00001 0.00028 -0.00402 -0.00373 1.89292 A13 1.80804 -0.00022 0.00002 -0.00509 -0.00507 1.80297 A14 1.99512 0.00015 -0.00010 0.00345 0.00333 1.99845 A15 1.86338 -0.00088 -0.00004 -0.00664 -0.00665 1.85673 A16 2.00855 0.00003 0.00004 -0.00024 -0.00023 2.00832 A17 2.18487 0.00093 -0.00010 0.00607 0.00597 2.19084 A18 2.08916 -0.00097 0.00006 -0.00564 -0.00557 2.08359 A19 1.69394 -0.00077 -0.00008 -0.00482 -0.00490 1.68904 A20 1.86012 -0.00001 -0.00016 0.00105 0.00089 1.86101 A21 1.94229 0.00026 -0.00002 0.00323 0.00320 1.94548 A22 2.03919 0.00047 -0.00007 0.00531 0.00521 2.04441 A23 2.14204 -0.00086 -0.00008 -0.00298 -0.00307 2.13897 A24 1.95854 -0.00038 0.00015 -0.00303 -0.00289 1.95565 A25 2.18261 0.00124 -0.00007 0.00601 0.00593 2.18854 A26 2.15476 -0.00003 0.00003 -0.00056 -0.00053 2.15423 A27 2.15884 -0.00016 0.00001 -0.00132 -0.00131 2.15753 A28 1.96958 0.00019 -0.00004 0.00188 0.00184 1.97142 A29 1.96113 0.00064 0.00006 0.00224 0.00228 1.96342 A30 2.14472 -0.00088 0.00001 -0.00377 -0.00380 2.14093 A31 2.17696 0.00024 -0.00007 0.00189 0.00179 2.17874 A32 2.15755 -0.00023 0.00001 -0.00152 -0.00151 2.15604 A33 2.15869 0.00002 0.00004 -0.00018 -0.00014 2.15855 A34 1.96691 0.00021 -0.00005 0.00169 0.00164 1.96856 D1 3.13957 -0.00012 -0.00004 -0.00003 -0.00008 3.13949 D2 1.04417 -0.00022 0.00009 0.00072 0.00080 1.04497 D3 -0.88242 0.00003 0.00044 0.00190 0.00233 -0.88009 D4 0.03829 -0.00001 0.00000 -0.01120 -0.01119 0.02711 D5 -2.05711 -0.00010 0.00013 -0.01045 -0.01030 -2.06741 D6 2.29949 0.00014 0.00048 -0.00927 -0.00878 2.29071 D7 0.00014 0.00010 -0.00002 -0.00471 -0.00474 -0.00460 D8 -3.10367 0.00026 0.00003 -0.01053 -0.01053 -3.11420 D9 3.09893 -0.00007 -0.00006 0.00687 0.00684 3.10577 D10 -0.00488 0.00009 -0.00001 0.00105 0.00105 -0.00383 D11 -1.00129 0.00038 0.00001 0.00019 0.00022 -1.00107 D12 1.00127 0.00037 -0.00008 0.00211 0.00203 1.00330 D13 -3.13125 0.00010 0.00003 -0.00056 -0.00051 -3.13177 D14 -1.12869 0.00009 -0.00007 0.00135 0.00129 -1.12740 D15 1.03005 0.00011 0.00012 -0.00156 -0.00142 1.02863 D16 3.03262 0.00010 0.00002 0.00036 0.00038 3.03300 D17 0.79263 -0.00001 -0.00034 -0.00191 -0.00224 0.79039 D18 -2.37706 0.00026 -0.00028 0.01154 0.01124 -2.36581 D19 3.05431 -0.00008 0.00019 -0.00265 -0.00245 3.05186 D20 -0.11537 0.00018 0.00025 0.01079 0.01104 -0.10434 D21 -1.14152 -0.00064 0.00005 -0.00706 -0.00701 -1.14853 D22 1.97198 -0.00038 0.00011 0.00638 0.00647 1.97845 D23 -3.11771 0.00030 -0.00033 0.01176 0.01142 -3.10629 D24 -0.01167 0.00020 -0.00038 0.01750 0.01710 0.00543 D25 -1.10928 0.00061 -0.00044 0.01330 0.01287 -1.09641 D26 1.99676 0.00050 -0.00050 0.01904 0.01855 2.01531 D27 0.90759 -0.00001 -0.00046 0.00849 0.00804 0.91563 D28 -2.26956 -0.00011 -0.00051 0.01424 0.01371 -2.25584 D29 0.94857 -0.00051 0.00035 -0.01117 -0.01087 0.93770 D30 3.08122 -0.00011 0.00027 -0.00623 -0.00601 3.07521 D31 -1.08992 -0.00045 0.00015 -0.00790 -0.00775 -1.09766 D32 2.20468 -0.00021 0.00074 -0.01500 -0.01425 2.19043 D33 -0.93669 -0.00003 0.00046 -0.00765 -0.00721 -0.94390 D34 -0.05744 -0.00051 0.00055 -0.01776 -0.01720 -0.07465 D35 3.08437 -0.00032 0.00026 -0.01041 -0.01016 3.07421 D36 -2.04569 0.00024 0.00059 -0.00922 -0.00861 -2.05430 D37 1.09612 0.00042 0.00031 -0.00187 -0.00157 1.09455 D38 0.04852 0.00020 -0.00020 0.00674 0.00652 0.05504 D39 -1.88706 0.00049 0.00002 0.00690 0.00692 -1.88014 D40 0.01378 0.00001 0.00031 -0.00296 -0.00264 0.01114 D41 -3.12528 -0.00005 0.00053 -0.00686 -0.00632 -3.13159 D42 -3.12806 -0.00020 0.00063 -0.01127 -0.01064 -3.13871 D43 0.01607 -0.00026 0.00085 -0.01517 -0.01433 0.00174 D44 0.10018 -0.00014 -0.00007 0.00427 0.00420 0.10438 D45 -3.01271 -0.00038 -0.00013 -0.00936 -0.00952 -3.02223 D46 -3.04119 0.00005 -0.00036 0.01182 0.01148 -3.02970 D47 0.12911 -0.00020 -0.00042 -0.00181 -0.00224 0.12687 D48 -3.12849 -0.00008 -0.00087 0.00105 0.00019 -3.12830 D49 0.02192 0.00002 -0.00051 0.00193 0.00143 0.02335 D50 -0.01850 0.00022 -0.00080 0.01616 0.01535 -0.00315 D51 3.13191 0.00032 -0.00044 0.01705 0.01659 -3.13469 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.038462 0.001800 NO RMS Displacement 0.008364 0.001200 NO Predicted change in Energy=-1.025901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800382 1.271017 -0.288770 2 6 0 0.680378 1.078187 -0.273020 3 6 0 -0.146382 3.584059 -0.156718 4 6 0 -1.233182 2.541863 -0.233210 5 1 0 -1.441364 0.397230 -0.315239 6 1 0 -2.267355 2.852201 -0.211406 7 1 0 -0.506856 4.628956 -0.075594 8 1 0 0.985819 0.017284 -0.318219 9 16 0 1.229596 1.848807 1.357419 10 8 0 0.597008 3.391467 1.072098 11 8 0 0.498120 1.159252 2.411714 12 6 0 0.838708 3.340429 -1.299051 13 6 0 1.166138 4.287686 -2.178359 14 1 0 0.771214 5.293920 -2.144810 15 1 0 1.853974 4.131694 -2.998113 16 6 0 1.356771 1.946537 -1.301751 17 6 0 2.324916 1.493912 -2.103182 18 1 0 2.827495 2.107106 -2.837204 19 1 0 2.682806 0.475209 -2.093489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493346 0.000000 3 C 2.407346 2.641297 0.000000 4 C 1.343671 2.409490 1.507699 0.000000 5 H 1.084003 2.228739 3.443542 2.156274 0.000000 6 H 2.158272 3.440938 2.244356 1.079953 2.592282 7 H 3.377478 3.749195 1.108302 2.215480 4.340304 8 H 2.182482 1.104922 3.745643 3.362245 2.456743 9 S 2.676676 1.885160 2.682727 3.012591 3.469710 10 O 2.881140 2.677229 1.449037 2.403175 3.878803 11 O 2.998535 2.692134 3.590531 3.450310 3.431988 12 C 2.826615 2.489085 1.527966 2.463017 3.850849 13 C 4.066699 3.763928 2.510942 3.547991 5.040429 14 H 4.700910 4.613486 2.778150 3.904566 5.676302 15 H 4.750749 4.257624 3.517791 4.438782 5.657145 16 C 2.477048 1.506594 2.500409 2.864271 3.347106 17 C 3.620671 2.495360 3.776869 4.153920 4.310953 18 H 4.511657 3.499117 4.267356 4.843438 5.244724 19 H 4.002864 2.772617 4.628210 4.802776 4.491885 6 7 8 9 10 6 H 0.000000 7 H 2.504927 0.000000 8 H 4.316400 4.853295 0.000000 9 S 3.961903 3.577432 2.494328 0.000000 10 O 3.184770 2.016703 3.670050 1.691560 0.000000 11 O 4.170694 4.385832 2.999079 1.456736 2.605213 12 C 3.327006 2.228832 3.467992 3.071573 2.383982 13 C 4.209323 2.708689 4.661434 4.295798 3.419442 14 H 4.351200 2.521368 5.587968 4.934018 3.741413 15 H 5.136944 3.789711 4.986371 4.957023 4.323716 16 C 3.891448 3.488831 2.197034 2.664003 2.881011 17 C 5.149050 4.685995 2.675762 3.647114 4.082742 18 H 5.779920 5.010400 3.755584 4.496094 4.680523 19 H 5.804862 5.612438 2.498208 3.988403 4.782892 11 12 13 14 15 11 O 0.000000 12 C 4.317789 0.000000 13 C 5.594829 1.333300 0.000000 14 H 6.158894 2.129787 1.081480 0.000000 15 H 6.319808 2.131590 1.081410 1.803127 0.000000 16 C 3.891904 1.487055 2.507142 3.501229 2.810652 17 C 4.881953 2.503011 3.025489 4.105579 2.824992 18 H 5.820270 2.800406 2.819416 3.855319 2.252241 19 H 5.053476 3.498759 4.103957 5.184284 3.856837 16 17 18 19 16 C 0.000000 17 C 1.335838 0.000000 18 H 2.132235 1.080454 0.000000 19 H 2.133078 1.079785 1.799204 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 -0.542178 -0.125650 1.717404 2 6 0 -0.330490 0.961380 0.715588 3 6 0 0.399155 -1.458016 -0.052910 4 6 0 -0.171847 -1.360631 1.339078 5 1 0 -0.999282 0.121573 2.668718 6 1 0 -0.278708 -2.257021 1.931839 7 1 0 0.671035 -2.483036 -0.375013 8 1 0 -0.652126 1.956428 1.072356 9 16 0 -1.366323 0.431252 -0.767598 10 8 0 -0.623580 -1.070130 -1.003313 11 8 0 -2.733708 0.280253 -0.288499 12 6 0 1.523676 -0.432313 -0.187316 13 6 0 2.755199 -0.764580 -0.575436 14 1 0 3.047063 -1.773836 -0.831986 15 1 0 3.565807 -0.054765 -0.667771 16 6 0 1.074331 0.939009 0.171711 17 6 0 1.807221 2.045765 0.021959 18 1 0 2.811117 2.047324 -0.377506 19 1 0 1.464163 3.032538 0.294955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635933 0.9795384 0.8638163 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 351.1763227554 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001467 -0.001298 -0.002409 Ang= -0.36 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) = -0.340532872167E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9990 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 -0.000160201 0.000436598 -0.000910560 2 6 0.000304189 -0.000045515 0.000825489 3 6 -0.000951080 0.000069951 0.001155884 4 6 0.000208748 -0.000569388 0.000006225 5 1 0.000407026 -0.000211889 0.000275785 6 1 0.000160157 0.000365180 0.000113226 7 1 0.000203803 -0.000103005 0.000119843 8 1 -0.000095043 0.000279429 0.000006517 9 16 -0.000003809 -0.002052227 0.000014131 10 8 -0.000494886 0.001927296 -0.001597037 11 8 0.000252235 -0.000004240 -0.000349886 12 6 0.001393171 -0.000684902 -0.000894492 13 6 -0.000355649 -0.000005557 0.000489836 14 1 -0.000036327 -0.000029309 0.000031506 15 1 0.000031899 -0.000085990 -0.000043855 16 6 -0.000595177 0.000844880 0.000572412 17 6 -0.000270866 -0.000257137 0.000107103 18 1 -0.000017837 0.000176786 -0.000022328 19 1 0.000019647 -0.000050960 0.000100202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052227 RMS 0.000608947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593138 RMS 0.000291222 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.24D-04 DEPred=-1.03D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 5.0454D+00 2.1023D-01 Trust test= 1.21D+00 RLast= 7.01D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.00583 0.00966 0.01096 0.01514 Eigenvalues --- 0.01747 0.02069 0.03066 0.03082 0.03110 Eigenvalues --- 0.03179 0.04475 0.05063 0.06637 0.07051 Eigenvalues --- 0.07752 0.08714 0.10619 0.12122 0.12677 Eigenvalues --- 0.14806 0.15130 0.15930 0.15999 0.16000 Eigenvalues --- 0.16012 0.16022 0.18396 0.20234 0.20720 Eigenvalues --- 0.24931 0.25658 0.27080 0.27733 0.27812 Eigenvalues --- 0.29458 0.30256 0.31027 0.31462 0.31586 Eigenvalues --- 0.31638 0.33564 0.33840 0.33875 0.33883 Eigenvalues --- 0.37387 0.43647 0.58729 0.60473 0.62249 Eigenvalues --- 0.68675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.86136340D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27809 -0.27809 Iteration 1 RMS(Cart)= 0.00460810 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00001911 RMS(Int)= 0.00001834 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82201 -0.00023 0.00102 -0.00126 -0.00023 2.82178 R2 2.53917 -0.00001 -0.00021 -0.00091 -0.00111 2.53806 R3 2.04847 -0.00008 -0.00026 -0.00012 -0.00038 2.04809 R4 2.08800 -0.00029 -0.00025 -0.00093 -0.00118 2.08682 R5 3.56244 -0.00097 0.00007 -0.00213 -0.00207 3.56037 R6 2.84705 -0.00039 0.00140 -0.00202 -0.00062 2.84643 R7 2.84914 -0.00012 0.00020 -0.00070 -0.00049 2.84865 R8 2.09439 -0.00015 -0.00024 -0.00045 -0.00069 2.09369 R9 2.73828 -0.00106 -0.00079 -0.00266 -0.00345 2.73483 R10 2.88744 0.00044 0.00197 0.00174 0.00369 2.89113 R11 2.04082 -0.00005 -0.00043 -0.00009 -0.00053 2.04029 R12 3.19658 0.00159 0.00118 0.00243 0.00361 3.20019 R13 2.75283 -0.00038 -0.00147 0.00067 -0.00080 2.75203 R14 2.51957 -0.00049 0.00024 -0.00168 -0.00143 2.51814 R15 2.81013 -0.00074 -0.00057 -0.00224 -0.00282 2.80731 R16 2.04370 -0.00001 -0.00008 0.00006 -0.00002 2.04368 R17 2.04357 0.00007 0.00007 0.00034 0.00041 2.04398 R18 2.52437 -0.00026 0.00056 -0.00123 -0.00067 2.52370 R19 2.04176 0.00011 0.00017 0.00046 0.00064 2.04240 R20 2.04050 0.00006 0.00016 0.00024 0.00041 2.04091 A1 2.02760 0.00004 0.00010 -0.00014 -0.00009 2.02751 A2 2.07430 -0.00049 -0.00148 -0.00332 -0.00484 2.06946 A3 2.18088 0.00044 0.00148 0.00292 0.00435 2.18522 A4 1.97976 0.00000 -0.00027 -0.00045 -0.00072 1.97904 A5 1.81854 0.00033 0.00182 0.00276 0.00457 1.82311 A6 1.94287 -0.00021 -0.00072 -0.00218 -0.00290 1.93996 A7 1.92553 -0.00014 -0.00104 0.00011 -0.00093 1.92460 A8 1.98380 0.00011 0.00111 0.00072 0.00182 1.98562 A9 1.79687 -0.00008 -0.00092 -0.00074 -0.00165 1.79522 A10 2.00531 0.00016 0.00071 0.00103 0.00175 2.00706 A11 1.89753 0.00026 0.00262 0.00050 0.00310 1.90063 A12 1.89292 -0.00014 -0.00104 0.00096 -0.00007 1.89285 A13 1.80297 -0.00014 -0.00141 -0.00061 -0.00203 1.80094 A14 1.99845 0.00009 0.00093 -0.00011 0.00082 1.99927 A15 1.85673 -0.00026 -0.00185 -0.00212 -0.00396 1.85277 A16 2.00832 0.00004 -0.00006 0.00063 0.00053 2.00885 A17 2.19084 0.00039 0.00166 0.00275 0.00438 2.19522 A18 2.08359 -0.00043 -0.00155 -0.00300 -0.00459 2.07900 A19 1.68904 -0.00021 -0.00136 0.00034 -0.00105 1.68798 A20 1.86101 -0.00005 0.00025 0.00029 0.00054 1.86155 A21 1.94548 0.00023 0.00089 0.00245 0.00334 1.94883 A22 2.04441 -0.00009 0.00145 -0.00129 0.00014 2.04455 A23 2.13897 -0.00036 -0.00085 -0.00131 -0.00215 2.13682 A24 1.95565 -0.00015 -0.00080 -0.00066 -0.00149 1.95416 A25 2.18854 0.00051 0.00165 0.00197 0.00363 2.19217 A26 2.15423 -0.00002 -0.00015 -0.00017 -0.00032 2.15391 A27 2.15753 -0.00006 -0.00036 -0.00031 -0.00067 2.15686 A28 1.97142 0.00009 0.00051 0.00047 0.00099 1.97241 A29 1.96342 0.00044 0.00064 0.00106 0.00169 1.96511 A30 2.14093 -0.00042 -0.00106 -0.00097 -0.00204 2.13889 A31 2.17874 -0.00002 0.00050 -0.00008 0.00040 2.17914 A32 2.15604 -0.00015 -0.00042 -0.00097 -0.00139 2.15465 A33 2.15855 0.00000 -0.00004 -0.00009 -0.00013 2.15842 A34 1.96856 0.00015 0.00046 0.00108 0.00154 1.97009 D1 3.13949 -0.00001 -0.00002 -0.00951 -0.00953 3.12996 D2 1.04497 -0.00005 0.00022 -0.01119 -0.01097 1.03400 D3 -0.88009 -0.00004 0.00065 -0.01084 -0.01019 -0.89028 D4 0.02711 0.00015 -0.00311 0.00970 0.00656 0.03366 D5 -2.06741 0.00011 -0.00286 0.00802 0.00512 -2.06229 D6 2.29071 0.00012 -0.00244 0.00838 0.00590 2.29661 D7 -0.00460 0.00015 -0.00132 0.01567 0.01436 0.00976 D8 -3.11420 0.00013 -0.00293 0.00191 -0.00105 -3.11526 D9 3.10577 -0.00005 0.00190 -0.00498 -0.00311 3.10266 D10 -0.00383 -0.00006 0.00029 -0.01874 -0.01852 -0.02235 D11 -1.00107 0.00003 0.00006 -0.00215 -0.00207 -1.00314 D12 1.00330 0.00018 0.00056 0.00070 0.00127 1.00458 D13 -3.13177 -0.00009 -0.00014 -0.00331 -0.00345 -3.13522 D14 -1.12740 0.00006 0.00036 -0.00046 -0.00011 -1.12750 D15 1.02863 -0.00010 -0.00040 -0.00379 -0.00418 1.02445 D16 3.03300 0.00004 0.00011 -0.00094 -0.00083 3.03217 D17 0.79039 0.00002 -0.00062 -0.00091 -0.00154 0.78885 D18 -2.36581 0.00009 0.00313 -0.00011 0.00301 -2.36280 D19 3.05186 -0.00007 -0.00068 -0.00286 -0.00355 3.04831 D20 -0.10434 0.00000 0.00307 -0.00206 0.00100 -0.10334 D21 -1.14853 -0.00023 -0.00195 -0.00282 -0.00478 -1.15331 D22 1.97845 -0.00016 0.00180 -0.00202 -0.00023 1.97822 D23 -3.10629 -0.00005 0.00318 -0.00936 -0.00617 -3.11245 D24 0.00543 -0.00002 0.00476 0.00360 0.00832 0.01375 D25 -1.09641 0.00005 0.00358 -0.00917 -0.00558 -1.10199 D26 2.01531 0.00008 0.00516 0.00378 0.00891 2.02421 D27 0.91563 -0.00019 0.00224 -0.01090 -0.00866 0.90697 D28 -2.25584 -0.00016 0.00381 0.00206 0.00583 -2.25002 D29 0.93770 -0.00027 -0.00302 -0.00582 -0.00886 0.92884 D30 3.07521 -0.00003 -0.00167 -0.00470 -0.00640 3.06881 D31 -1.09766 -0.00011 -0.00215 -0.00608 -0.00823 -1.10590 D32 2.19043 0.00003 -0.00396 -0.00037 -0.00432 2.18611 D33 -0.94390 0.00010 -0.00200 -0.00068 -0.00268 -0.94658 D34 -0.07465 -0.00014 -0.00478 -0.00253 -0.00732 -0.08196 D35 3.07421 -0.00007 -0.00283 -0.00284 -0.00568 3.06853 D36 -2.05430 0.00014 -0.00240 -0.00041 -0.00281 -2.05712 D37 1.09455 0.00020 -0.00044 -0.00073 -0.00118 1.09338 D38 0.05504 0.00015 0.00181 0.00744 0.00924 0.06428 D39 -1.88014 0.00024 0.00192 0.00628 0.00821 -1.87193 D40 0.01114 0.00003 -0.00073 -0.00143 -0.00216 0.00899 D41 -3.13159 0.00006 -0.00176 -0.00025 -0.00200 -3.13360 D42 -3.13871 -0.00006 -0.00296 -0.00109 -0.00405 3.14043 D43 0.00174 -0.00002 -0.00398 0.00009 -0.00389 -0.00215 D44 0.10438 -0.00003 0.00117 0.00470 0.00587 0.11025 D45 -3.02223 -0.00009 -0.00265 0.00389 0.00122 -3.02101 D46 -3.02970 0.00005 0.00319 0.00440 0.00760 -3.02210 D47 0.12687 -0.00002 -0.00062 0.00359 0.00295 0.12982 D48 -3.12830 -0.00002 0.00005 0.00099 0.00104 -3.12726 D49 0.02335 -0.00010 0.00040 -0.00233 -0.00193 0.02142 D50 -0.00315 0.00005 0.00427 0.00190 0.00616 0.00301 D51 -3.13469 -0.00002 0.00461 -0.00142 0.00319 -3.13149 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.020385 0.001800 NO RMS Displacement 0.004612 0.001200 NO Predicted change in Energy=-2.729239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800758 1.272690 -0.296384 2 6 0 0.679538 1.077970 -0.273419 3 6 0 -0.144970 3.584334 -0.154659 4 6 0 -1.232188 2.542849 -0.229754 5 1 0 -1.438462 0.396706 -0.321089 6 1 0 -2.264466 2.858724 -0.211773 7 1 0 -0.502865 4.629494 -0.070564 8 1 0 0.982928 0.017129 -0.318589 9 16 0 1.229653 1.845389 1.356965 10 8 0 0.604219 3.392487 1.068587 11 8 0 0.496842 1.157174 2.410620 12 6 0 0.839740 3.339833 -1.299741 13 6 0 1.160914 4.286789 -2.180528 14 1 0 0.760426 5.290845 -2.147992 15 1 0 1.848816 4.132341 -3.000808 16 6 0 1.358115 1.947646 -1.299106 17 6 0 2.326086 1.493262 -2.099163 18 1 0 2.831526 2.107392 -2.830930 19 1 0 2.682327 0.473761 -2.088576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493224 0.000000 3 C 2.407040 2.641170 0.000000 4 C 1.343085 2.408832 1.507439 0.000000 5 H 1.083801 2.225380 3.444096 2.157968 0.000000 6 H 2.159886 3.441227 2.240990 1.079675 2.599186 7 H 3.377554 3.748673 1.107935 2.216154 4.342189 8 H 2.181389 1.104296 3.744860 3.360639 2.450961 9 S 2.680320 1.884067 2.683006 3.010778 3.468917 10 O 2.886286 2.676498 1.447211 2.404155 3.883098 11 O 3.004160 2.691415 3.589384 3.446913 3.433067 12 C 2.823303 2.488981 1.529918 2.464334 3.848372 13 C 4.059920 3.763683 2.510563 3.545953 5.034582 14 H 4.691622 4.611820 2.775842 3.898927 5.667917 15 H 4.744656 4.258526 3.517963 4.438222 5.651731 16 C 2.474217 1.506266 2.499554 2.864864 3.344065 17 C 3.616050 2.493377 3.776215 4.154231 4.305323 18 H 4.507121 3.497374 4.266535 4.844535 5.240090 19 H 3.997764 2.769662 4.627019 4.802059 4.484511 6 7 8 9 10 6 H 0.000000 7 H 2.501760 0.000000 8 H 4.316439 4.852114 0.000000 9 S 3.961900 3.576408 2.492165 0.000000 10 O 3.186468 2.013327 3.668885 1.693470 0.000000 11 O 4.170976 4.383229 2.997426 1.456311 2.609445 12 C 3.324340 2.230850 3.467495 3.073025 2.380592 13 C 4.201023 2.708793 4.661383 4.298722 3.415617 14 H 4.337526 2.519722 5.586439 4.937212 3.738255 15 H 5.130293 3.789973 4.987888 4.960211 4.319304 16 C 3.890430 3.487817 2.197516 2.661141 2.874351 17 C 5.147805 4.685523 2.674600 3.642935 4.075110 18 H 5.778722 5.009869 3.754780 4.491448 4.671039 19 H 5.803551 5.611411 2.495861 3.982885 4.775476 11 12 13 14 15 11 O 0.000000 12 C 4.318374 0.000000 13 C 5.595902 1.332540 0.000000 14 H 6.159355 2.128912 1.081470 0.000000 15 H 6.321630 2.130712 1.081629 1.803890 0.000000 16 C 3.889563 1.485563 2.507465 3.500688 2.812378 17 C 4.878240 2.501624 3.027877 4.107957 2.829397 18 H 5.816142 2.798332 2.822010 3.858786 2.257210 19 H 5.048382 3.497393 4.106377 5.186669 3.861621 16 17 18 19 16 C 0.000000 17 C 1.335486 0.000000 18 H 2.131419 1.080791 0.000000 19 H 2.132871 1.080001 1.800583 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 -0.534320 -0.129151 1.719790 2 6 0 -0.332646 0.958937 0.717237 3 6 0 0.400866 -1.457526 -0.056355 4 6 0 -0.171109 -1.363671 1.335194 5 1 0 -0.993583 0.119631 2.669426 6 1 0 -0.269757 -2.262981 1.924439 7 1 0 0.673015 -2.480757 -0.382629 8 1 0 -0.656914 1.951581 1.076371 9 16 0 -1.368624 0.430621 -0.765106 10 8 0 -0.616511 -1.066996 -1.008642 11 8 0 -2.734718 0.274344 -0.285309 12 6 0 1.525022 -0.428197 -0.188279 13 6 0 2.757155 -0.760805 -0.571533 14 1 0 3.050188 -1.770920 -0.823283 15 1 0 3.567209 -0.050056 -0.664106 16 6 0 1.070366 0.940085 0.169478 17 6 0 1.798704 2.049590 0.020994 18 1 0 2.801451 2.054499 -0.382220 19 1 0 1.451978 3.034712 0.296164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639538 0.9801846 0.8642534 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 351.2286093329 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000696 -0.000215 -0.001087 Ang= -0.15 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) = -0.340713955952E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9990 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 -0.000104894 -0.000304450 0.001086535 2 6 0.000302545 0.000274440 0.000560647 3 6 -0.000032202 0.000075137 0.000502715 4 6 -0.000014504 0.000212363 -0.001351693 5 1 -0.000054877 -0.000032711 -0.000170963 6 1 -0.000128146 -0.000017404 0.000392314 7 1 -0.000026526 0.000052226 -0.000171397 8 1 0.000074974 -0.000036646 -0.000121254 9 16 0.000014763 -0.001286532 -0.000181569 10 8 -0.000126647 0.000918972 -0.000226206 11 8 0.000002480 0.000012361 -0.000178756 12 6 -0.000047344 -0.000304989 0.000287213 13 6 0.000089346 0.000402507 -0.000244010 14 1 0.000054096 0.000020599 -0.000002839 15 1 -0.000046812 0.000012000 -0.000036796 16 6 -0.000395348 0.000170329 0.000125915 17 6 0.000462928 -0.000218693 -0.000248245 18 1 -0.000058603 -0.000035620 -0.000043441 19 1 0.000034773 0.000086112 0.000021828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351693 RMS 0.000368562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920500 RMS 0.000161553 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.81D-05 DEPred=-2.73D-05 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 5.0454D+00 1.4398D-01 Trust test= 6.63D-01 RLast= 4.80D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00481 0.00633 0.01000 0.01239 0.01505 Eigenvalues --- 0.01823 0.02114 0.02847 0.03066 0.03085 Eigenvalues --- 0.03126 0.04496 0.05177 0.06473 0.07082 Eigenvalues --- 0.07577 0.08423 0.10618 0.11827 0.12699 Eigenvalues --- 0.14571 0.15108 0.15943 0.15999 0.16001 Eigenvalues --- 0.16016 0.16022 0.18369 0.20230 0.20696 Eigenvalues --- 0.24738 0.25373 0.27088 0.27587 0.27844 Eigenvalues --- 0.29337 0.30222 0.31017 0.31465 0.31592 Eigenvalues --- 0.31626 0.33665 0.33842 0.33875 0.33889 Eigenvalues --- 0.38220 0.43498 0.56800 0.60179 0.62651 Eigenvalues --- 0.69135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-6.20383080D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61573 0.60184 -0.21757 Iteration 1 RMS(Cart)= 0.00159234 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82178 0.00021 0.00089 -0.00085 0.00004 2.82183 R2 2.53806 0.00028 0.00026 -0.00023 0.00004 2.53810 R3 2.04809 0.00006 -0.00006 0.00003 -0.00003 2.04806 R4 2.08682 0.00006 0.00026 -0.00051 -0.00025 2.08657 R5 3.56037 -0.00066 0.00085 -0.00186 -0.00101 3.55936 R6 2.84643 0.00020 0.00133 -0.00093 0.00039 2.84682 R7 2.84865 0.00016 0.00035 -0.00019 0.00016 2.84881 R8 2.09369 0.00004 0.00008 -0.00017 -0.00010 2.09360 R9 2.73483 -0.00001 0.00070 -0.00115 -0.00045 2.73438 R10 2.89113 0.00005 0.00012 0.00025 0.00037 2.89150 R11 2.04029 0.00012 -0.00014 0.00019 0.00006 2.04035 R12 3.20019 0.00092 -0.00046 0.00215 0.00168 3.20188 R13 2.75203 -0.00014 -0.00084 0.00044 -0.00040 2.75163 R14 2.51814 0.00052 0.00074 -0.00067 0.00006 2.51820 R15 2.80731 0.00016 0.00063 -0.00110 -0.00047 2.80683 R16 2.04368 0.00000 -0.00006 0.00003 -0.00003 2.04365 R17 2.04398 0.00000 -0.00010 0.00016 0.00006 2.04405 R18 2.52370 0.00054 0.00070 -0.00046 0.00024 2.52394 R19 2.04240 -0.00002 -0.00011 0.00021 0.00010 2.04250 R20 2.04091 -0.00007 -0.00003 0.00000 -0.00003 2.04088 A1 2.02751 -0.00001 0.00011 -0.00011 0.00001 2.02752 A2 2.06946 0.00003 0.00071 -0.00148 -0.00078 2.06868 A3 2.18522 -0.00001 -0.00052 0.00180 0.00127 2.18650 A4 1.97904 0.00002 0.00006 -0.00011 -0.00004 1.97900 A5 1.82311 -0.00002 -0.00034 -0.00072 -0.00106 1.82205 A6 1.93996 -0.00002 0.00055 0.00019 0.00075 1.94071 A7 1.92460 -0.00007 -0.00046 0.00064 0.00018 1.92478 A8 1.98562 -0.00002 0.00017 -0.00038 -0.00021 1.98541 A9 1.79522 0.00010 -0.00008 0.00042 0.00034 1.79556 A10 2.00706 0.00003 -0.00012 0.00057 0.00045 2.00751 A11 1.90063 0.00001 0.00086 0.00158 0.00243 1.90306 A12 1.89285 -0.00004 -0.00079 -0.00048 -0.00127 1.89158 A13 1.80094 0.00008 -0.00033 0.00044 0.00011 1.80105 A14 1.99927 -0.00006 0.00041 -0.00064 -0.00024 1.99903 A15 1.85277 -0.00001 0.00008 -0.00143 -0.00134 1.85142 A16 2.00885 0.00002 -0.00025 0.00037 0.00010 2.00895 A17 2.19522 -0.00004 -0.00038 0.00112 0.00070 2.19591 A18 2.07900 0.00002 0.00055 -0.00167 -0.00115 2.07785 A19 1.68798 0.00008 -0.00066 -0.00019 -0.00085 1.68714 A20 1.86155 -0.00014 -0.00002 -0.00062 -0.00064 1.86092 A21 1.94883 0.00007 -0.00059 0.00142 0.00082 1.94965 A22 2.04455 -0.00018 0.00108 -0.00033 0.00074 2.04529 A23 2.13682 -0.00013 0.00016 -0.00072 -0.00056 2.13626 A24 1.95416 0.00005 -0.00006 -0.00063 -0.00069 1.95347 A25 2.19217 0.00008 -0.00010 0.00135 0.00124 2.19341 A26 2.15391 0.00003 0.00001 0.00002 0.00003 2.15394 A27 2.15686 0.00001 -0.00003 -0.00007 -0.00010 2.15676 A28 1.97241 -0.00004 0.00002 0.00005 0.00007 1.97248 A29 1.96511 0.00003 -0.00015 0.00121 0.00105 1.96616 A30 2.13889 0.00000 -0.00004 -0.00078 -0.00083 2.13805 A31 2.17914 -0.00003 0.00023 -0.00045 -0.00023 2.17892 A32 2.15465 -0.00001 0.00021 -0.00054 -0.00034 2.15431 A33 2.15842 0.00003 0.00002 0.00005 0.00006 2.15849 A34 1.97009 -0.00002 -0.00023 0.00051 0.00028 1.97037 D1 3.12996 0.00022 0.00364 0.00336 0.00700 3.13696 D2 1.03400 0.00030 0.00439 0.00311 0.00749 1.04149 D3 -0.89028 0.00020 0.00442 0.00291 0.00733 -0.88296 D4 0.03366 -0.00001 -0.00495 -0.00149 -0.00642 0.02724 D5 -2.06229 0.00007 -0.00421 -0.00174 -0.00593 -2.06822 D6 2.29661 -0.00003 -0.00418 -0.00194 -0.00609 2.29052 D7 0.00976 -0.00022 -0.00655 -0.00364 -0.01020 -0.00044 D8 -3.11526 0.00004 -0.00189 0.00867 0.00677 -3.10848 D9 3.10266 0.00003 0.00268 0.00147 0.00418 3.10685 D10 -0.02235 0.00028 0.00735 0.01378 0.02115 -0.00120 D11 -1.00314 -0.00010 0.00084 -0.00205 -0.00120 -1.00434 D12 1.00458 -0.00003 -0.00005 -0.00076 -0.00081 1.00377 D13 -3.13522 -0.00008 0.00121 -0.00184 -0.00061 -3.13583 D14 -1.12750 -0.00002 0.00032 -0.00055 -0.00022 -1.12773 D15 1.02445 -0.00008 0.00130 -0.00195 -0.00064 1.02381 D16 3.03217 -0.00002 0.00040 -0.00066 -0.00026 3.03191 D17 0.78885 -0.00001 0.00010 0.00026 0.00037 0.78921 D18 -2.36280 -0.00004 0.00129 -0.00194 -0.00066 -2.36346 D19 3.04831 -0.00001 0.00083 -0.00005 0.00079 3.04911 D20 -0.10334 -0.00003 0.00202 -0.00225 -0.00023 -0.10357 D21 -1.15331 -0.00003 0.00031 0.00080 0.00111 -1.15220 D22 1.97822 -0.00006 0.00150 -0.00140 0.00009 1.97831 D23 -3.11245 0.00004 0.00486 0.00143 0.00628 -3.10617 D24 0.01375 -0.00019 0.00052 -0.00997 -0.00944 0.00430 D25 -1.10199 0.00017 0.00494 0.00339 0.00833 -1.09365 D26 2.02421 -0.00007 0.00061 -0.00801 -0.00739 2.01683 D27 0.90697 0.00014 0.00508 0.00228 0.00735 0.91432 D28 -2.25002 -0.00010 0.00075 -0.00913 -0.00837 -2.25839 D29 0.92884 -0.00004 0.00104 -0.00307 -0.00204 0.92680 D30 3.06881 0.00004 0.00115 -0.00138 -0.00024 3.06857 D31 -1.10590 0.00001 0.00148 -0.00253 -0.00106 -1.10695 D32 2.18611 0.00000 -0.00144 0.00077 -0.00067 2.18544 D33 -0.94658 0.00001 -0.00054 0.00083 0.00029 -0.94630 D34 -0.08196 0.00004 -0.00093 0.00093 0.00001 -0.08196 D35 3.06853 0.00006 -0.00003 0.00100 0.00097 3.06949 D36 -2.05712 -0.00002 -0.00079 0.00162 0.00083 -2.05629 D37 1.09338 -0.00001 0.00011 0.00168 0.00179 1.09517 D38 0.06428 0.00004 -0.00213 0.00249 0.00035 0.06463 D39 -1.87193 0.00015 -0.00165 0.00287 0.00123 -1.87071 D40 0.00899 0.00005 0.00026 0.00063 0.00089 0.00987 D41 -3.13360 0.00005 -0.00061 0.00168 0.00108 -3.13252 D42 3.14043 0.00003 -0.00076 0.00054 -0.00022 3.14021 D43 -0.00215 0.00004 -0.00162 0.00159 -0.00003 -0.00218 D44 0.11025 -0.00005 -0.00134 -0.00131 -0.00265 0.10760 D45 -3.02101 -0.00002 -0.00254 0.00096 -0.00160 -3.02260 D46 -3.02210 -0.00004 -0.00042 -0.00123 -0.00164 -3.02375 D47 0.12982 -0.00001 -0.00162 0.00104 -0.00059 0.12923 D48 -3.12726 -0.00005 -0.00036 0.00032 -0.00004 -3.12730 D49 0.02142 -0.00004 0.00105 -0.00166 -0.00061 0.02081 D50 0.00301 -0.00008 0.00097 -0.00215 -0.00118 0.00184 D51 -3.13149 -0.00007 0.00238 -0.00413 -0.00175 -3.13324 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.008551 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-1.408733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800706 1.272011 -0.292907 2 6 0 0.679740 1.077988 -0.272455 3 6 0 -0.145717 3.584325 -0.155651 4 6 0 -1.232457 2.542476 -0.234278 5 1 0 -1.437247 0.395347 -0.322388 6 1 0 -2.264571 2.858561 -0.209885 7 1 0 -0.503680 4.629433 -0.071871 8 1 0 0.983469 0.017393 -0.317871 9 16 0 1.230160 1.845555 1.357137 10 8 0 0.603960 3.393007 1.067094 11 8 0 0.497636 1.156872 2.410392 12 6 0 0.840357 3.340229 -1.299908 13 6 0 1.161883 4.287966 -2.179778 14 1 0 0.761531 5.292034 -2.146463 15 1 0 1.849883 4.134020 -3.000114 16 6 0 1.357266 1.947764 -1.299057 17 6 0 2.324826 1.492497 -2.099322 18 1 0 2.829759 2.106225 -2.831855 19 1 0 2.681331 0.473115 -2.087722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493247 0.000000 3 C 2.407207 2.641353 0.000000 4 C 1.343104 2.408876 1.507526 0.000000 5 H 1.083787 2.224888 3.444624 2.158673 0.000000 6 H 2.160308 3.441413 2.240360 1.079705 2.600874 7 H 3.377775 3.748797 1.107884 2.216502 4.343017 8 H 2.181278 1.104163 3.744914 3.360560 2.450048 9 S 2.678808 1.883532 2.684191 3.013765 3.469721 10 O 2.884668 2.675714 1.446970 2.406117 3.883703 11 O 3.001129 2.690178 3.590405 3.450710 3.433916 12 C 2.825715 2.489817 1.530114 2.463440 3.849072 13 C 4.063007 3.764877 2.510382 3.544653 5.035659 14 H 4.694341 4.612676 2.775375 3.897757 5.669164 15 H 4.748230 4.260128 3.517890 4.436629 5.652709 16 C 2.475040 1.506473 2.498933 2.862534 3.342631 17 C 3.616725 2.493104 3.775869 4.151519 4.302839 18 H 4.508043 3.497196 4.266181 4.841417 5.237544 19 H 3.998022 2.769012 4.626524 4.799504 4.481644 6 7 8 9 10 6 H 0.000000 7 H 2.501154 0.000000 8 H 4.316673 4.852117 0.000000 9 S 3.961676 3.577462 2.491724 0.000000 10 O 3.185086 2.013171 3.668368 1.694360 0.000000 11 O 4.170297 4.384397 2.996309 1.456099 2.610757 12 C 3.325768 2.230820 3.467869 3.073415 2.379363 13 C 4.202887 2.708131 4.662223 4.298813 3.413855 14 H 4.339288 2.518677 5.587025 4.936906 3.736052 15 H 5.132339 3.789366 4.989160 4.960520 4.317824 16 C 3.890186 3.487184 2.197449 2.661197 2.873128 17 C 5.147686 4.685229 2.673712 3.642808 4.074249 18 H 5.778662 5.009581 3.753947 4.491583 4.670309 19 H 5.803324 5.610964 2.494552 3.982027 4.774316 11 12 13 14 15 11 O 0.000000 12 C 4.318661 0.000000 13 C 5.595948 1.332575 0.000000 14 H 6.159069 2.128946 1.081455 0.000000 15 H 6.321832 2.130715 1.081662 1.803947 0.000000 16 C 3.889021 1.485313 2.508065 3.501020 2.813536 17 C 4.877375 2.501364 3.028788 4.108843 2.831014 18 H 5.815601 2.797739 2.822589 3.859625 2.258412 19 H 5.046690 3.497166 4.107344 5.187587 3.863417 16 17 18 19 16 C 0.000000 17 C 1.335614 0.000000 18 H 2.131388 1.080844 0.000000 19 H 2.133009 1.079986 1.800781 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 -0.537958 -0.129411 1.718653 2 6 0 -0.334603 0.958690 0.716422 3 6 0 0.402807 -1.457482 -0.054996 4 6 0 -0.166344 -1.362590 1.337734 5 1 0 -0.993359 0.121322 2.669619 6 1 0 -0.269843 -2.263128 1.924319 7 1 0 0.676200 -2.480478 -0.380791 8 1 0 -0.659458 1.951196 1.075001 9 16 0 -1.369055 0.429305 -0.765925 10 8 0 -0.614042 -1.068103 -1.007953 11 8 0 -2.734843 0.272476 -0.286081 12 6 0 1.525725 -0.426722 -0.188566 13 6 0 2.757787 -0.758803 -0.572623 14 1 0 3.051132 -1.768772 -0.824526 15 1 0 3.567464 -0.047622 -0.665567 16 6 0 1.069145 0.940446 0.169960 17 6 0 1.796218 2.051027 0.022182 18 1 0 2.799435 2.056897 -0.379991 19 1 0 1.447735 3.035776 0.296404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6637446 0.9801015 0.8643116 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 351.2278719052 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000114 -0.000499 Ang= 0.06 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) = -0.340801998212E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9990 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 -0.000088810 -0.000151028 -0.000379776 2 6 0.000333074 0.000409891 0.000684767 3 6 0.000236384 0.000023991 0.000024723 4 6 0.000025578 0.000146034 0.000369666 5 1 -0.000128008 0.000030114 0.000218994 6 1 -0.000147080 -0.000080257 -0.000081901 7 1 -0.000079372 0.000043854 -0.000140955 8 1 0.000091677 -0.000112543 -0.000135787 9 16 -0.000005208 -0.000876125 -0.000377943 10 8 -0.000221412 0.000602860 0.000044063 11 8 -0.000083247 -0.000010486 0.000010252 12 6 -0.000322556 -0.000205624 0.000220013 13 6 0.000164191 0.000269234 -0.000273606 14 1 0.000055881 0.000015657 0.000002202 15 1 -0.000041627 0.000027392 -0.000010489 16 6 -0.000140821 -0.000025418 0.000057537 17 6 0.000400237 -0.000126748 -0.000184643 18 1 -0.000059124 -0.000066203 -0.000032357 19 1 0.000010242 0.000085405 -0.000014760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876125 RMS 0.000239290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599022 RMS 0.000124290 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -8.80D-06 DEPred=-1.41D-05 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0454D+00 1.0933D-01 Trust test= 6.25D-01 RLast= 3.64D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00552 0.00626 0.01075 0.01405 0.01671 Eigenvalues --- 0.02023 0.02273 0.02635 0.03065 0.03089 Eigenvalues --- 0.03131 0.04494 0.05160 0.06465 0.07143 Eigenvalues --- 0.07676 0.08702 0.10621 0.12438 0.12956 Eigenvalues --- 0.14481 0.15104 0.15946 0.15996 0.16001 Eigenvalues --- 0.16018 0.16021 0.18365 0.20524 0.20663 Eigenvalues --- 0.24377 0.25291 0.27076 0.27446 0.27845 Eigenvalues --- 0.29278 0.30172 0.31025 0.31468 0.31551 Eigenvalues --- 0.31615 0.33831 0.33839 0.33875 0.33912 Eigenvalues --- 0.38925 0.43492 0.52985 0.60023 0.63264 Eigenvalues --- 0.67574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.76853295D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80027 0.17593 0.00953 0.01428 Iteration 1 RMS(Cart)= 0.00148762 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82183 0.00024 -0.00006 0.00067 0.00061 2.82244 R2 2.53810 0.00011 0.00003 0.00005 0.00008 2.53817 R3 2.04806 0.00004 0.00003 0.00007 0.00010 2.04816 R4 2.08657 0.00014 0.00009 0.00023 0.00032 2.08689 R5 3.55936 -0.00054 0.00025 -0.00141 -0.00117 3.55819 R6 2.84682 0.00015 -0.00014 0.00041 0.00027 2.84709 R7 2.84881 0.00008 -0.00003 0.00023 0.00020 2.84901 R8 2.09360 0.00006 0.00005 0.00005 0.00010 2.09370 R9 2.73438 0.00003 0.00021 -0.00004 0.00017 2.73455 R10 2.89150 0.00008 -0.00026 0.00048 0.00021 2.89171 R11 2.04035 0.00012 0.00002 0.00024 0.00027 2.04061 R12 3.20188 0.00060 -0.00048 0.00157 0.00109 3.20296 R13 2.75163 0.00005 0.00017 -0.00009 0.00008 2.75171 R14 2.51820 0.00045 0.00001 0.00053 0.00054 2.51874 R15 2.80683 0.00020 0.00019 0.00015 0.00034 2.80717 R16 2.04365 -0.00001 0.00001 0.00003 0.00004 2.04369 R17 2.04405 -0.00002 -0.00003 0.00005 0.00002 2.04407 R18 2.52394 0.00043 -0.00006 0.00059 0.00053 2.52448 R19 2.04250 -0.00004 -0.00004 0.00002 -0.00003 2.04247 R20 2.04088 -0.00008 -0.00001 -0.00013 -0.00014 2.04074 A1 2.02752 0.00000 -0.00001 -0.00015 -0.00015 2.02737 A2 2.06868 0.00012 0.00035 -0.00007 0.00028 2.06896 A3 2.18650 -0.00013 -0.00043 0.00012 -0.00032 2.18618 A4 1.97900 0.00004 0.00004 -0.00004 0.00000 1.97900 A5 1.82205 -0.00010 0.00001 -0.00085 -0.00083 1.82122 A6 1.94071 -0.00001 -0.00004 0.00031 0.00027 1.94098 A7 1.92478 -0.00002 0.00004 0.00051 0.00055 1.92533 A8 1.98541 -0.00007 -0.00006 -0.00066 -0.00072 1.98469 A9 1.79556 0.00017 0.00002 0.00080 0.00082 1.79638 A10 2.00751 -0.00002 -0.00017 -0.00014 -0.00031 2.00720 A11 1.90306 -0.00011 -0.00069 0.00030 -0.00039 1.90267 A12 1.89158 0.00001 0.00031 -0.00024 0.00007 1.89165 A13 1.80105 0.00006 0.00010 0.00101 0.00111 1.80216 A14 1.99903 -0.00003 -0.00002 -0.00071 -0.00073 1.99830 A15 1.85142 0.00009 0.00046 -0.00009 0.00037 1.85179 A16 2.00895 0.00002 -0.00003 0.00014 0.00011 2.00906 A17 2.19591 -0.00013 -0.00033 -0.00003 -0.00035 2.19556 A18 2.07785 0.00012 0.00042 -0.00012 0.00030 2.07815 A19 1.68714 0.00012 0.00026 -0.00006 0.00021 1.68734 A20 1.86092 -0.00005 0.00010 -0.00048 -0.00038 1.86054 A21 1.94965 0.00000 -0.00029 0.00051 0.00022 1.94987 A22 2.04529 -0.00019 -0.00023 -0.00024 -0.00047 2.04482 A23 2.13626 0.00002 0.00021 -0.00025 -0.00004 2.13622 A24 1.95347 0.00006 0.00021 -0.00022 0.00000 1.95347 A25 2.19341 -0.00008 -0.00042 0.00047 0.00005 2.19346 A26 2.15394 0.00002 0.00001 0.00012 0.00013 2.15407 A27 2.15676 0.00003 0.00005 0.00010 0.00015 2.15691 A28 1.97248 -0.00005 -0.00006 -0.00022 -0.00028 1.97220 A29 1.96616 -0.00006 -0.00028 0.00016 -0.00012 1.96604 A30 2.13805 0.00007 0.00027 -0.00007 0.00020 2.13825 A31 2.17892 -0.00001 0.00001 -0.00010 -0.00009 2.17883 A32 2.15431 0.00001 0.00012 -0.00014 -0.00002 2.15430 A33 2.15849 0.00003 -0.00001 0.00018 0.00018 2.15866 A34 1.97037 -0.00004 -0.00012 -0.00005 -0.00017 1.97021 D1 3.13696 0.00003 -0.00117 0.00186 0.00070 3.13765 D2 1.04149 0.00011 -0.00125 0.00181 0.00056 1.04206 D3 -0.88296 -0.00003 -0.00125 0.00119 -0.00006 -0.88302 D4 0.02724 0.00009 0.00129 0.00503 0.00632 0.03356 D5 -2.06822 0.00016 0.00121 0.00498 0.00619 -2.06203 D6 2.29052 0.00002 0.00120 0.00436 0.00556 2.29607 D7 -0.00044 0.00006 0.00176 -0.00133 0.00043 -0.00001 D8 -3.10848 -0.00005 -0.00118 -0.00090 -0.00208 -3.11056 D9 3.10685 0.00000 -0.00086 -0.00475 -0.00561 3.10124 D10 -0.00120 -0.00010 -0.00380 -0.00431 -0.00811 -0.00931 D11 -1.00434 -0.00008 0.00029 -0.00165 -0.00137 -1.00570 D12 1.00377 -0.00006 0.00010 -0.00126 -0.00115 1.00261 D13 -3.13583 -0.00006 0.00021 -0.00137 -0.00116 -3.13699 D14 -1.12773 -0.00003 0.00003 -0.00097 -0.00095 -1.12867 D15 1.02381 -0.00007 0.00025 -0.00131 -0.00106 1.02275 D16 3.03191 -0.00004 0.00007 -0.00091 -0.00085 3.03106 D17 0.78921 -0.00003 0.00000 -0.00067 -0.00068 0.78854 D18 -2.36346 -0.00003 -0.00010 -0.00101 -0.00111 -2.36457 D19 3.04911 -0.00004 -0.00004 -0.00102 -0.00106 3.04804 D20 -0.10357 -0.00004 -0.00014 -0.00136 -0.00149 -0.10506 D21 -1.15220 0.00001 -0.00001 -0.00023 -0.00024 -1.15244 D22 1.97831 0.00001 -0.00010 -0.00057 -0.00067 1.97764 D23 -3.10617 -0.00011 -0.00127 -0.00021 -0.00148 -3.10765 D24 0.00430 -0.00002 0.00144 -0.00061 0.00083 0.00514 D25 -1.09365 -0.00012 -0.00172 0.00118 -0.00054 -1.09419 D26 2.01683 -0.00003 0.00100 0.00077 0.00177 2.01860 D27 0.91432 -0.00007 -0.00138 0.00110 -0.00028 0.91405 D28 -2.25839 0.00003 0.00134 0.00070 0.00204 -2.25635 D29 0.92680 0.00005 0.00077 -0.00157 -0.00079 0.92600 D30 3.06857 0.00000 0.00029 -0.00102 -0.00073 3.06783 D31 -1.10695 0.00004 0.00052 -0.00139 -0.00087 -1.10782 D32 2.18544 0.00003 0.00044 0.00053 0.00097 2.18641 D33 -0.94630 0.00000 0.00011 -0.00058 -0.00047 -0.94677 D34 -0.08196 0.00007 0.00042 0.00152 0.00193 -0.08002 D35 3.06949 0.00004 0.00009 0.00041 0.00049 3.06999 D36 -2.05629 -0.00005 0.00002 0.00071 0.00074 -2.05555 D37 1.09517 -0.00007 -0.00031 -0.00040 -0.00070 1.09446 D38 0.06463 0.00005 -0.00038 0.00183 0.00145 0.06608 D39 -1.87071 0.00005 -0.00054 0.00225 0.00171 -1.86900 D40 0.00987 0.00002 -0.00009 0.00062 0.00053 0.01040 D41 -3.13252 0.00001 -0.00008 0.00025 0.00017 -3.13235 D42 3.14021 0.00006 0.00029 0.00188 0.00217 -3.14080 D43 -0.00218 0.00004 0.00030 0.00151 0.00182 -0.00037 D44 0.10760 0.00001 0.00033 0.00052 0.00085 0.10845 D45 -3.02260 0.00001 0.00043 0.00087 0.00129 -3.02131 D46 -3.02375 -0.00002 -0.00002 -0.00063 -0.00064 -3.02439 D47 0.12923 -0.00002 0.00008 -0.00028 -0.00020 0.12903 D48 -3.12730 -0.00007 -0.00002 -0.00178 -0.00180 -3.12910 D49 0.02081 -0.00002 0.00015 -0.00090 -0.00075 0.02006 D50 0.00184 -0.00007 -0.00013 -0.00216 -0.00229 -0.00045 D51 -3.13324 -0.00002 0.00004 -0.00127 -0.00123 -3.13448 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.010898 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-3.588966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800892 1.271971 -0.292553 2 6 0 0.679880 1.077867 -0.272707 3 6 0 -0.145487 3.584407 -0.155644 4 6 0 -1.232410 2.542538 -0.233489 5 1 0 -1.437824 0.395362 -0.316621 6 1 0 -2.264723 2.858556 -0.210453 7 1 0 -0.503689 4.629580 -0.072992 8 1 0 0.983623 0.017144 -0.319169 9 16 0 1.229147 1.844302 1.357094 10 8 0 0.604403 3.392973 1.067060 11 8 0 0.494974 1.155409 2.409124 12 6 0 0.840015 3.340167 -1.300515 13 6 0 1.161925 4.288368 -2.180180 14 1 0 0.762742 5.292893 -2.145974 15 1 0 1.849340 4.134496 -3.001034 16 6 0 1.357451 1.947707 -1.299436 17 6 0 2.325841 1.492815 -2.099381 18 1 0 2.829510 2.106303 -2.832961 19 1 0 2.683597 0.473959 -2.087073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493572 0.000000 3 C 2.407417 2.641529 0.000000 4 C 1.343144 2.409077 1.507631 0.000000 5 H 1.083838 2.225402 3.444714 2.158580 0.000000 6 H 2.160277 3.441717 2.240763 1.079846 2.600454 7 H 3.377880 3.749051 1.107938 2.216425 4.342875 8 H 2.181695 1.104333 3.745263 3.360916 2.450808 9 S 2.677678 1.882914 2.684392 3.012764 3.466047 10 O 2.884797 2.675890 1.447061 2.405940 3.882131 11 O 2.998652 2.689316 3.590021 3.448388 3.426816 12 C 2.825950 2.489987 1.530228 2.463676 3.850775 13 C 4.063796 3.765387 2.510704 3.545472 5.038555 14 H 4.695523 4.613290 2.775828 3.899062 5.672286 15 H 4.749068 4.260797 3.518264 4.437434 5.656204 16 C 2.475657 1.506618 2.499174 2.863119 3.345036 17 C 3.617990 2.493613 3.776285 4.152664 4.306716 18 H 4.508836 3.497641 4.266548 4.842185 5.241128 19 H 3.999849 2.769750 4.626989 4.801032 4.486289 6 7 8 9 10 6 H 0.000000 7 H 2.501332 0.000000 8 H 4.317082 4.852553 0.000000 9 S 3.961444 3.578497 2.491716 0.000000 10 O 3.185831 2.014145 3.669014 1.694936 0.000000 11 O 4.168791 4.384985 2.996333 1.456143 2.611476 12 C 3.325594 2.230456 3.467874 3.074397 2.379855 13 C 4.203106 2.707570 4.662458 4.300033 3.414254 14 H 4.340252 2.518152 5.587445 4.937793 3.736088 15 H 5.132337 3.788837 4.989435 4.962148 4.318462 16 C 3.890459 3.487183 2.197213 2.661635 2.873356 17 C 5.148453 4.685273 2.673632 3.643281 4.074346 18 H 5.778810 5.009448 3.753803 4.492924 4.670844 19 H 5.804643 5.611105 2.494810 3.981903 4.774123 11 12 13 14 15 11 O 0.000000 12 C 4.318986 0.000000 13 C 5.596603 1.332862 0.000000 14 H 6.159497 2.129299 1.081475 0.000000 15 H 6.322902 2.131071 1.081674 1.803803 0.000000 16 C 3.889090 1.485492 2.508513 3.501511 2.814150 17 C 4.877759 2.501715 3.029248 4.109263 2.831698 18 H 5.816676 2.798019 2.822831 3.859772 2.258883 19 H 5.046805 3.497517 4.107782 5.187994 3.864045 16 17 18 19 16 C 0.000000 17 C 1.335896 0.000000 18 H 2.131622 1.080829 0.000000 19 H 2.133300 1.079912 1.800607 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 -0.539732 -0.129602 1.717785 2 6 0 -0.334884 0.958872 0.715777 3 6 0 0.402877 -1.457492 -0.055307 4 6 0 -0.168184 -1.362816 1.336770 5 1 0 -1.000804 0.119837 2.666414 6 1 0 -0.271095 -2.263167 1.924004 7 1 0 0.677457 -2.480493 -0.380270 8 1 0 -0.659086 1.951702 1.074572 9 16 0 -1.369001 0.429628 -0.766069 10 8 0 -0.613108 -1.067811 -1.009198 11 8 0 -2.734530 0.272226 -0.285541 12 6 0 1.526352 -0.426953 -0.187176 13 6 0 2.758796 -0.759257 -0.570813 14 1 0 3.051910 -1.769007 -0.823945 15 1 0 3.568975 -0.048462 -0.662465 16 6 0 1.069472 0.940537 0.170482 17 6 0 1.796780 2.051259 0.022375 18 1 0 2.800918 2.056629 -0.377461 19 1 0 1.447968 3.036307 0.294809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640374 0.9799966 0.8640382 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 351.2134033534 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000254 0.000036 Ang= -0.03 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) = -0.340849347506E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9990 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 0.000040608 -0.000116660 -0.000001388 2 6 0.000198637 0.000369765 0.000436792 3 6 0.000221152 -0.000038167 -0.000067985 4 6 0.000029710 0.000124424 0.000103072 5 1 -0.000072667 0.000040679 -0.000011305 6 1 -0.000064796 -0.000076526 0.000022975 7 1 -0.000033184 0.000000067 -0.000039407 8 1 0.000047453 -0.000048889 -0.000098440 9 16 0.000040928 -0.000668095 -0.000295964 10 8 -0.000243381 0.000471792 -0.000075672 11 8 -0.000072817 0.000022878 0.000022690 12 6 -0.000127201 -0.000060764 0.000094060 13 6 0.000079946 0.000001568 -0.000031825 14 1 0.000019049 -0.000027720 0.000003947 15 1 -0.000047400 0.000001130 0.000022061 16 6 -0.000025277 -0.000020165 -0.000100948 17 6 0.000048349 0.000000343 -0.000000945 18 1 -0.000034190 -0.000036335 0.000015822 19 1 -0.000004919 0.000060676 0.000002458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668095 RMS 0.000156069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431993 RMS 0.000071379 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -4.73D-06 DEPred=-3.59D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 5.0454D+00 5.0151D-02 Trust test= 1.32D+00 RLast= 1.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00593 0.00723 0.01074 0.01494 0.01532 Eigenvalues --- 0.01925 0.02162 0.02528 0.03067 0.03095 Eigenvalues --- 0.03131 0.04463 0.05090 0.06669 0.07031 Eigenvalues --- 0.07748 0.08838 0.10635 0.12239 0.12547 Eigenvalues --- 0.14547 0.14929 0.15956 0.15978 0.16001 Eigenvalues --- 0.16018 0.16033 0.18405 0.20317 0.20707 Eigenvalues --- 0.23301 0.25238 0.27229 0.27322 0.27859 Eigenvalues --- 0.29153 0.30113 0.31036 0.31401 0.31474 Eigenvalues --- 0.31617 0.33627 0.33844 0.33867 0.33876 Eigenvalues --- 0.39730 0.41217 0.44332 0.60099 0.64330 Eigenvalues --- 0.70950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.23538496D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47984 -0.28385 -0.10978 -0.17068 0.08448 Iteration 1 RMS(Cart)= 0.00180012 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82244 0.00004 -0.00003 0.00069 0.00067 2.82311 R2 2.53817 0.00003 0.00001 0.00003 0.00004 2.53822 R3 2.04816 0.00001 0.00009 -0.00004 0.00005 2.04820 R4 2.08689 0.00006 0.00008 0.00037 0.00045 2.08734 R5 3.55819 -0.00041 -0.00096 -0.00159 -0.00255 3.55564 R6 2.84709 -0.00001 -0.00027 0.00039 0.00012 2.84722 R7 2.84901 -0.00001 0.00002 0.00015 0.00017 2.84918 R8 2.09370 0.00001 0.00004 -0.00003 0.00002 2.09372 R9 2.73455 -0.00010 -0.00006 -0.00029 -0.00035 2.73420 R10 2.89171 -0.00006 -0.00010 0.00022 0.00012 2.89183 R11 2.04061 0.00004 0.00023 0.00003 0.00025 2.04087 R12 3.20296 0.00043 0.00080 0.00086 0.00166 3.20463 R13 2.75171 0.00004 0.00034 -0.00017 0.00017 2.75188 R14 2.51874 0.00000 0.00008 0.00012 0.00020 2.51894 R15 2.80717 -0.00003 0.00000 -0.00034 -0.00034 2.80684 R16 2.04369 -0.00003 0.00004 -0.00012 -0.00009 2.04361 R17 2.04407 -0.00005 0.00004 -0.00015 -0.00012 2.04395 R18 2.52448 -0.00001 0.00007 0.00016 0.00023 2.52471 R19 2.04247 -0.00005 0.00001 -0.00013 -0.00012 2.04235 R20 2.04074 -0.00006 -0.00009 -0.00016 -0.00025 2.04049 A1 2.02737 0.00001 -0.00011 -0.00015 -0.00027 2.02710 A2 2.06896 0.00008 0.00001 0.00053 0.00054 2.06950 A3 2.18618 -0.00009 0.00002 -0.00034 -0.00033 2.18585 A4 1.97900 0.00001 0.00001 -0.00032 -0.00031 1.97869 A5 1.82122 -0.00004 -0.00077 0.00010 -0.00066 1.82056 A6 1.94098 -0.00002 0.00024 -0.00035 -0.00011 1.94087 A7 1.92533 -0.00001 0.00054 0.00060 0.00114 1.92648 A8 1.98469 -0.00004 -0.00057 -0.00068 -0.00125 1.98344 A9 1.79638 0.00011 0.00059 0.00087 0.00146 1.79784 A10 2.00720 -0.00001 -0.00013 -0.00026 -0.00038 2.00681 A11 1.90267 -0.00005 -0.00024 -0.00037 -0.00060 1.90207 A12 1.89165 -0.00001 0.00009 0.00008 0.00018 1.89182 A13 1.80216 0.00001 0.00081 0.00009 0.00090 1.80306 A14 1.99830 0.00002 -0.00061 0.00018 -0.00043 1.99787 A15 1.85179 0.00005 0.00013 0.00028 0.00041 1.85220 A16 2.00906 0.00000 0.00014 -0.00013 0.00001 2.00907 A17 2.19556 -0.00009 -0.00016 -0.00039 -0.00056 2.19501 A18 2.07815 0.00009 0.00000 0.00053 0.00052 2.07868 A19 1.68734 0.00004 0.00026 -0.00015 0.00010 1.68745 A20 1.86054 0.00000 -0.00033 0.00013 -0.00021 1.86034 A21 1.94987 -0.00002 0.00028 -0.00019 0.00010 1.94996 A22 2.04482 -0.00012 -0.00051 -0.00010 -0.00061 2.04422 A23 2.13622 0.00003 -0.00005 0.00010 0.00004 2.13626 A24 1.95347 0.00006 -0.00002 0.00008 0.00006 1.95353 A25 2.19346 -0.00009 0.00008 -0.00017 -0.00009 2.19337 A26 2.15407 0.00000 0.00009 -0.00002 0.00006 2.15414 A27 2.15691 0.00000 0.00011 -0.00005 0.00006 2.15697 A28 1.97220 0.00000 -0.00019 0.00007 -0.00012 1.97208 A29 1.96604 -0.00002 0.00010 -0.00025 -0.00015 1.96589 A30 2.13825 0.00003 0.00008 0.00012 0.00021 2.13846 A31 2.17883 -0.00001 -0.00020 0.00014 -0.00006 2.17877 A32 2.15430 0.00000 -0.00007 -0.00005 -0.00012 2.15418 A33 2.15866 0.00001 0.00010 0.00008 0.00018 2.15884 A34 1.97021 -0.00001 -0.00003 -0.00003 -0.00006 1.97015 D1 3.13765 0.00005 0.00089 -0.00057 0.00033 3.13798 D2 1.04206 0.00008 0.00073 -0.00120 -0.00047 1.04159 D3 -0.88302 -0.00001 0.00033 -0.00210 -0.00177 -0.88479 D4 0.03356 0.00003 0.00328 -0.00153 0.00175 0.03531 D5 -2.06203 0.00006 0.00312 -0.00216 0.00096 -2.06107 D6 2.29607 -0.00003 0.00272 -0.00306 -0.00034 2.29573 D7 -0.00001 0.00003 -0.00015 0.00280 0.00265 0.00264 D8 -3.11056 -0.00002 0.00113 0.00257 0.00371 -3.10685 D9 3.10124 0.00006 -0.00272 0.00386 0.00113 3.10237 D10 -0.00931 0.00001 -0.00143 0.00363 0.00219 -0.00712 D11 -1.00570 -0.00006 -0.00109 -0.00114 -0.00223 -1.00794 D12 1.00261 -0.00006 -0.00077 -0.00137 -0.00214 1.00047 D13 -3.13699 -0.00004 -0.00093 -0.00115 -0.00208 -3.13907 D14 -1.12867 -0.00005 -0.00062 -0.00138 -0.00199 -1.13066 D15 1.02275 -0.00005 -0.00088 -0.00115 -0.00202 1.02072 D16 3.03106 -0.00005 -0.00056 -0.00137 -0.00194 3.02913 D17 0.78854 0.00000 -0.00020 -0.00042 -0.00062 0.78792 D18 -2.36457 -0.00001 -0.00135 0.00040 -0.00095 -2.36552 D19 3.04804 -0.00004 -0.00045 -0.00176 -0.00222 3.04583 D20 -0.10506 -0.00004 -0.00161 -0.00095 -0.00256 -0.10762 D21 -1.15244 0.00000 0.00028 -0.00084 -0.00055 -1.15300 D22 1.97764 0.00000 -0.00087 -0.00002 -0.00089 1.97674 D23 -3.10765 -0.00005 -0.00098 -0.00141 -0.00238 -3.11004 D24 0.00514 0.00000 -0.00218 -0.00121 -0.00339 0.00175 D25 -1.09419 -0.00009 -0.00019 -0.00170 -0.00190 -1.09609 D26 2.01860 -0.00004 -0.00140 -0.00150 -0.00290 2.01570 D27 0.91405 -0.00006 -0.00012 -0.00152 -0.00164 0.91240 D28 -2.25635 -0.00001 -0.00132 -0.00133 -0.00264 -2.25900 D29 0.92600 0.00003 -0.00063 -0.00098 -0.00160 0.92440 D30 3.06783 0.00000 -0.00044 -0.00141 -0.00185 3.06598 D31 -1.10782 0.00004 -0.00068 -0.00104 -0.00172 -1.10955 D32 2.18641 0.00002 0.00116 -0.00067 0.00050 2.18690 D33 -0.94677 0.00001 0.00021 -0.00108 -0.00088 -0.94764 D34 -0.08002 0.00003 0.00175 -0.00054 0.00122 -0.07881 D35 3.06999 0.00002 0.00079 -0.00095 -0.00016 3.06983 D36 -2.05555 -0.00002 0.00100 -0.00091 0.00009 -2.05546 D37 1.09446 -0.00003 0.00004 -0.00133 -0.00128 1.09318 D38 0.06608 0.00003 0.00101 0.00184 0.00285 0.06893 D39 -1.86900 0.00002 0.00118 0.00182 0.00300 -1.86599 D40 0.01040 0.00001 0.00046 -0.00021 0.00025 0.01065 D41 -3.13235 0.00002 0.00066 -0.00013 0.00053 -3.13182 D42 -3.14080 0.00001 0.00155 0.00027 0.00182 -3.13898 D43 -0.00037 0.00002 0.00174 0.00035 0.00210 0.00173 D44 0.10845 0.00000 0.00004 0.00150 0.00154 0.10999 D45 -3.02131 0.00000 0.00122 0.00066 0.00189 -3.01942 D46 -3.02439 -0.00001 -0.00095 0.00106 0.00011 -3.02428 D47 0.12903 -0.00001 0.00023 0.00022 0.00046 0.12949 D48 -3.12910 -0.00002 -0.00080 -0.00087 -0.00167 -3.13077 D49 0.02006 -0.00001 -0.00077 -0.00013 -0.00090 0.01916 D50 -0.00045 -0.00002 -0.00210 0.00005 -0.00205 -0.00250 D51 -3.13448 -0.00001 -0.00206 0.00078 -0.00128 -3.13576 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009683 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-2.122995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800772 1.272317 -0.292622 2 6 0 0.680346 1.078164 -0.272552 3 6 0 -0.144722 3.584665 -0.155512 4 6 0 -1.232003 2.542920 -0.231732 5 1 0 -1.438188 0.396035 -0.316910 6 1 0 -2.264515 2.858478 -0.205329 7 1 0 -0.503033 4.629881 -0.073749 8 1 0 0.983871 0.017215 -0.320898 9 16 0 1.227554 1.842593 1.357323 10 8 0 0.605572 3.393233 1.066724 11 8 0 0.490302 1.154228 2.407670 12 6 0 0.839731 3.339870 -1.301251 13 6 0 1.161400 4.287895 -2.181350 14 1 0 0.762972 5.292661 -2.146839 15 1 0 1.847641 4.133530 -3.003014 16 6 0 1.357928 1.947884 -1.299471 17 6 0 2.327225 1.493393 -2.098748 18 1 0 2.829631 2.106635 -2.833307 19 1 0 2.686482 0.475219 -2.085337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493924 0.000000 3 C 2.407521 2.641398 0.000000 4 C 1.343168 2.409202 1.507721 0.000000 5 H 1.083863 2.226085 3.444774 2.158444 0.000000 6 H 2.160109 3.441837 2.241284 1.079979 2.599787 7 H 3.377838 3.748947 1.107947 2.216250 4.342706 8 H 2.181978 1.104571 3.745367 3.361135 2.451508 9 S 2.676124 1.881564 2.684517 3.010810 3.464357 10 O 2.885118 2.675592 1.446876 2.405349 3.882601 11 O 2.995396 2.688028 3.588897 3.444016 3.423050 12 C 2.825483 2.489766 1.530290 2.463956 3.850195 13 C 4.063388 3.765276 2.510878 3.546030 5.037914 14 H 4.695379 4.613216 2.776066 3.899826 5.671922 15 H 4.748353 4.260665 3.518385 4.437821 5.655148 16 C 2.475907 1.506682 2.499131 2.863892 3.345433 17 C 3.618747 2.493916 3.776256 4.153958 4.307839 18 H 4.508990 3.497806 4.266373 4.843078 5.241439 19 H 4.001266 2.770255 4.626943 4.802683 4.488486 6 7 8 9 10 6 H 0.000000 7 H 2.501600 0.000000 8 H 4.317192 4.852695 0.000000 9 S 3.958340 3.579368 2.491548 0.000000 10 O 3.184569 2.014692 3.669618 1.695816 0.000000 11 O 4.161880 4.384555 2.996914 1.456234 2.612387 12 C 3.327030 2.230225 3.467261 3.075753 2.380122 13 C 4.205329 2.707263 4.661707 4.301871 3.414580 14 H 4.342855 2.517885 5.586876 4.939429 3.736254 15 H 5.134455 3.788486 4.988376 4.964418 4.318975 16 C 3.892098 3.486930 2.196589 2.662074 2.872969 17 C 5.150978 4.684927 2.672911 3.643576 4.073536 18 H 5.781165 5.008850 3.752959 4.494191 4.670334 19 H 5.807472 5.610767 2.494373 3.981217 4.772890 11 12 13 14 15 11 O 0.000000 12 C 4.319169 0.000000 13 C 5.597263 1.332966 0.000000 14 H 6.159913 2.129391 1.081430 0.000000 15 H 6.324090 2.131145 1.081613 1.803643 0.000000 16 C 3.889159 1.485314 2.508384 3.501363 2.814059 17 C 4.878230 2.501624 3.029062 4.108971 2.831612 18 H 5.817850 2.797815 2.822399 3.859155 2.258629 19 H 5.046917 3.497357 4.107505 5.187622 3.863810 16 17 18 19 16 C 0.000000 17 C 1.336018 0.000000 18 H 2.131611 1.080766 0.000000 19 H 2.133397 1.079779 1.800408 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 -0.541018 -0.129530 1.716565 2 6 0 -0.334899 0.959080 0.714442 3 6 0 0.402554 -1.457381 -0.056184 4 6 0 -0.171228 -1.363096 1.334897 5 1 0 -1.002627 0.119591 2.665045 6 1 0 -0.278320 -2.263835 1.921035 7 1 0 0.677761 -2.480434 -0.380485 8 1 0 -0.657441 1.952437 1.074003 9 16 0 -1.369175 0.430485 -0.765809 10 8 0 -0.611872 -1.066882 -1.011119 11 8 0 -2.734134 0.271648 -0.283859 12 6 0 1.526951 -0.427439 -0.185568 13 6 0 2.759868 -0.760234 -0.567618 14 1 0 3.052739 -1.769867 -0.821306 15 1 0 3.570735 -0.050034 -0.657045 16 6 0 1.070076 0.940252 0.170583 17 6 0 1.797773 2.050804 0.022006 18 1 0 2.802799 2.055287 -0.375431 19 1 0 1.448750 3.036247 0.292204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650724 0.9800204 0.8637976 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 351.2204499003 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 0.000246 0.000154 Ang= -0.03 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) = -0.340871261445E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9990 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 0.000090071 -0.000069954 0.000077948 2 6 -0.000008316 0.000132631 0.000020128 3 6 0.000116600 -0.000058897 -0.000091546 4 6 -0.000010989 0.000051316 0.000033332 5 1 -0.000005302 0.000031708 -0.000013875 6 1 0.000012507 -0.000040305 -0.000060920 7 1 0.000002085 -0.000002391 0.000014717 8 1 0.000008497 0.000007199 -0.000010980 9 16 0.000133706 -0.000358587 -0.000078293 10 8 -0.000142797 0.000252265 -0.000019495 11 8 -0.000047691 0.000076080 0.000020740 12 6 -0.000059302 0.000136471 0.000093834 13 6 0.000000057 -0.000092780 0.000046077 14 1 -0.000013231 -0.000019735 0.000001436 15 1 -0.000010431 -0.000006461 0.000020588 16 6 0.000063542 -0.000091412 -0.000163173 17 6 -0.000141815 0.000051467 0.000075552 18 1 0.000013201 -0.000000436 0.000026917 19 1 -0.000000391 0.000001820 0.000007012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358587 RMS 0.000086895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226067 RMS 0.000041920 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.19D-06 DEPred=-2.12D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 5.0454D+00 4.0925D-02 Trust test= 1.03D+00 RLast= 1.36D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00615 0.00757 0.01070 0.01465 0.01640 Eigenvalues --- 0.01873 0.02152 0.02372 0.03066 0.03093 Eigenvalues --- 0.03158 0.04419 0.05037 0.06698 0.06904 Eigenvalues --- 0.07714 0.08685 0.10652 0.12118 0.12634 Eigenvalues --- 0.14761 0.15187 0.15955 0.15981 0.16001 Eigenvalues --- 0.16018 0.16104 0.18424 0.20358 0.20832 Eigenvalues --- 0.23012 0.25169 0.27332 0.27357 0.27943 Eigenvalues --- 0.29068 0.30070 0.31031 0.31368 0.31475 Eigenvalues --- 0.31624 0.33438 0.33848 0.33865 0.33878 Eigenvalues --- 0.36717 0.40370 0.44145 0.60137 0.64457 Eigenvalues --- 0.74942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.40663832D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93563 0.25004 -0.13421 -0.04899 -0.00247 Iteration 1 RMS(Cart)= 0.00058760 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 -0.00008 0.00007 -0.00014 -0.00007 2.82304 R2 2.53822 0.00000 0.00001 0.00002 0.00003 2.53825 R3 2.04820 -0.00002 0.00001 -0.00007 -0.00005 2.04815 R4 2.08734 0.00000 0.00001 0.00007 0.00008 2.08742 R5 3.55564 -0.00009 -0.00011 -0.00069 -0.00080 3.55484 R6 2.84722 -0.00005 0.00006 -0.00006 0.00000 2.84722 R7 2.84918 -0.00001 0.00003 0.00006 0.00010 2.84928 R8 2.09372 0.00000 0.00001 -0.00002 -0.00001 2.09371 R9 2.73420 -0.00004 0.00002 -0.00024 -0.00021 2.73399 R10 2.89183 -0.00013 0.00006 -0.00035 -0.00029 2.89154 R11 2.04087 -0.00003 0.00003 -0.00004 -0.00001 2.04086 R12 3.20463 0.00023 0.00019 0.00058 0.00077 3.20539 R13 2.75188 0.00000 -0.00002 -0.00002 -0.00004 2.75184 R14 2.51894 -0.00014 0.00009 -0.00018 -0.00010 2.51885 R15 2.80684 0.00001 0.00005 -0.00021 -0.00016 2.80668 R16 2.04361 -0.00001 0.00001 -0.00007 -0.00006 2.04355 R17 2.04395 -0.00002 0.00002 -0.00009 -0.00008 2.04388 R18 2.52471 -0.00018 0.00009 -0.00022 -0.00012 2.52459 R19 2.04235 -0.00001 0.00001 -0.00006 -0.00005 2.04230 R20 2.04049 0.00000 -0.00001 -0.00005 -0.00006 2.04043 A1 2.02710 0.00002 -0.00001 -0.00009 -0.00010 2.02700 A2 2.06950 0.00001 -0.00004 0.00023 0.00019 2.06969 A3 2.18585 -0.00003 0.00004 -0.00012 -0.00008 2.18577 A4 1.97869 -0.00001 0.00002 -0.00014 -0.00012 1.97857 A5 1.82056 0.00001 -0.00016 -0.00013 -0.00029 1.82026 A6 1.94087 -0.00002 0.00009 -0.00008 0.00001 1.94088 A7 1.92648 -0.00002 0.00004 0.00019 0.00023 1.92670 A8 1.98344 0.00001 -0.00006 -0.00028 -0.00034 1.98310 A9 1.79784 0.00002 0.00007 0.00053 0.00060 1.79844 A10 2.00681 0.00001 -0.00001 -0.00003 -0.00003 2.00678 A11 1.90207 0.00002 0.00010 0.00016 0.00026 1.90233 A12 1.89182 -0.00003 -0.00006 -0.00010 -0.00016 1.89166 A13 1.80306 -0.00002 0.00015 -0.00004 0.00010 1.80316 A14 1.99787 0.00001 -0.00012 0.00004 -0.00007 1.99780 A15 1.85220 0.00002 -0.00004 -0.00002 -0.00006 1.85214 A16 2.00907 0.00000 0.00003 -0.00001 0.00001 2.00909 A17 2.19501 -0.00004 0.00002 -0.00026 -0.00024 2.19477 A18 2.07868 0.00004 -0.00005 0.00029 0.00025 2.07892 A19 1.68745 -0.00001 -0.00001 -0.00006 -0.00008 1.68737 A20 1.86034 0.00004 -0.00009 0.00016 0.00007 1.86041 A21 1.94996 -0.00006 0.00008 -0.00055 -0.00046 1.94950 A22 2.04422 -0.00006 -0.00001 -0.00014 -0.00015 2.04407 A23 2.13626 0.00001 -0.00004 0.00007 0.00003 2.13629 A24 1.95353 0.00004 -0.00004 0.00010 0.00005 1.95358 A25 2.19337 -0.00006 0.00009 -0.00017 -0.00008 2.19329 A26 2.15414 -0.00001 0.00002 -0.00006 -0.00004 2.15410 A27 2.15697 -0.00001 0.00002 -0.00005 -0.00004 2.15693 A28 1.97208 0.00002 -0.00004 0.00012 0.00008 1.97215 A29 1.96589 -0.00002 0.00005 -0.00002 0.00003 1.96592 A30 2.13846 -0.00001 -0.00002 -0.00006 -0.00009 2.13837 A31 2.17877 0.00002 -0.00002 0.00007 0.00005 2.17882 A32 2.15418 0.00000 -0.00002 -0.00002 -0.00003 2.15415 A33 2.15884 -0.00001 0.00002 -0.00001 0.00001 2.15885 A34 1.97015 0.00000 -0.00001 0.00003 0.00002 1.97017 D1 3.13798 0.00002 0.00044 0.00090 0.00135 3.13933 D2 1.04159 0.00004 0.00049 0.00083 0.00133 1.04292 D3 -0.88479 0.00001 0.00045 0.00033 0.00078 -0.88401 D4 0.03531 -0.00001 0.00075 0.00044 0.00119 0.03650 D5 -2.06107 0.00001 0.00079 0.00037 0.00117 -2.05991 D6 2.29573 -0.00002 0.00075 -0.00013 0.00062 2.29636 D7 0.00264 -0.00002 -0.00058 -0.00081 -0.00139 0.00125 D8 -3.10685 -0.00004 -0.00028 -0.00181 -0.00209 -3.10894 D9 3.10237 0.00001 -0.00091 -0.00031 -0.00121 3.10116 D10 -0.00712 -0.00001 -0.00060 -0.00131 -0.00191 -0.00903 D11 -1.00794 0.00000 -0.00018 -0.00042 -0.00059 -1.00853 D12 1.00047 -0.00006 -0.00011 -0.00099 -0.00110 0.99936 D13 -3.13907 0.00001 -0.00012 -0.00027 -0.00039 -3.13946 D14 -1.13066 -0.00005 -0.00006 -0.00085 -0.00090 -1.13157 D15 1.02072 -0.00001 -0.00011 -0.00035 -0.00046 1.02026 D16 3.02913 -0.00006 -0.00005 -0.00092 -0.00097 3.02816 D17 0.78792 0.00001 -0.00007 0.00067 0.00060 0.78852 D18 -2.36552 0.00001 -0.00017 0.00004 -0.00013 -2.36565 D19 3.04583 -0.00001 -0.00002 0.00017 0.00015 3.04597 D20 -0.10762 -0.00001 -0.00012 -0.00046 -0.00058 -0.10820 D21 -1.15300 -0.00001 0.00004 0.00059 0.00063 -1.15237 D22 1.97674 -0.00001 -0.00006 -0.00004 -0.00011 1.97664 D23 -3.11004 0.00000 0.00019 0.00052 0.00070 -3.10933 D24 0.00175 0.00002 -0.00009 0.00143 0.00134 0.00309 D25 -1.09609 -0.00001 0.00044 0.00055 0.00099 -1.09509 D26 2.01570 0.00001 0.00016 0.00147 0.00163 2.01733 D27 0.91240 0.00000 0.00041 0.00056 0.00097 0.91338 D28 -2.25900 0.00002 0.00013 0.00148 0.00161 -2.25738 D29 0.92440 0.00000 -0.00017 -0.00024 -0.00041 0.92399 D30 3.06598 0.00001 -0.00005 -0.00021 -0.00026 3.06572 D31 -1.10955 0.00002 -0.00013 -0.00019 -0.00032 -1.10986 D32 2.18690 0.00000 0.00010 -0.00021 -0.00010 2.18680 D33 -0.94764 0.00002 -0.00002 0.00037 0.00034 -0.94730 D34 -0.07881 0.00000 0.00026 -0.00012 0.00014 -0.07867 D35 3.06983 0.00002 0.00014 0.00045 0.00059 3.07042 D36 -2.05546 0.00001 0.00017 -0.00008 0.00009 -2.05537 D37 1.09318 0.00003 0.00004 0.00050 0.00054 1.09372 D38 0.06893 -0.00001 0.00013 0.00022 0.00035 0.06928 D39 -1.86599 -0.00004 0.00021 0.00022 0.00043 -1.86556 D40 0.01065 0.00000 0.00012 0.00007 0.00019 0.01085 D41 -3.13182 0.00001 0.00005 0.00048 0.00052 -3.13129 D42 -3.13898 -0.00002 0.00027 -0.00058 -0.00032 -3.13930 D43 0.00173 -0.00001 0.00019 -0.00018 0.00001 0.00174 D44 0.10999 -0.00001 -0.00006 -0.00080 -0.00087 0.10913 D45 -3.01942 -0.00001 0.00004 -0.00015 -0.00011 -3.01954 D46 -3.02428 0.00001 -0.00019 -0.00021 -0.00040 -3.02468 D47 0.12949 0.00001 -0.00009 0.00044 0.00035 0.12984 D48 -3.13077 0.00003 -0.00023 0.00077 0.00054 -3.13023 D49 0.01916 0.00000 -0.00012 0.00014 0.00002 0.01919 D50 -0.00250 0.00002 -0.00034 0.00006 -0.00028 -0.00278 D51 -3.13576 -0.00001 -0.00023 -0.00057 -0.00080 -3.13656 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003649 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-5.088719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800511 1.272187 -0.291920 2 6 0 0.680612 1.078291 -0.272377 3 6 0 -0.144540 3.584665 -0.155422 4 6 0 -1.231788 2.542838 -0.232025 5 1 0 -1.437949 0.395930 -0.315219 6 1 0 -2.264397 2.858193 -0.207260 7 1 0 -0.502959 4.629849 -0.073780 8 1 0 0.984190 0.017336 -0.321231 9 16 0 1.227546 1.842180 1.357358 10 8 0 0.605747 3.393325 1.066699 11 8 0 0.489487 1.154352 2.407463 12 6 0 0.839872 3.339986 -1.301013 13 6 0 1.161554 4.288006 -2.181038 14 1 0 0.763224 5.292772 -2.146385 15 1 0 1.847461 4.133511 -3.002903 16 6 0 1.357671 1.947939 -1.299701 17 6 0 2.326791 1.493423 -2.099072 18 1 0 2.829179 2.106684 -2.833589 19 1 0 2.686233 0.475350 -2.085487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493888 0.000000 3 C 2.407589 2.641300 0.000000 4 C 1.343184 2.409107 1.507773 0.000000 5 H 1.083834 2.226152 3.444775 2.158388 0.000000 6 H 2.159988 3.441711 2.241482 1.079975 2.599503 7 H 3.377872 3.748846 1.107944 2.216269 4.342646 8 H 2.181895 1.104614 3.745312 3.361053 2.451556 9 S 2.675448 1.881143 2.684656 3.010877 3.463238 10 O 2.884897 2.675464 1.446763 2.405524 3.882109 11 O 2.994102 2.687723 3.588425 3.443483 3.420995 12 C 2.825760 2.489723 1.530135 2.463728 3.850679 13 C 4.063697 3.765178 2.510715 3.545750 5.038547 14 H 4.695680 4.613088 2.775896 3.899613 5.672512 15 H 4.748511 4.260479 3.518160 4.437316 5.655712 16 C 2.475886 1.506682 2.498977 2.863412 3.345658 17 C 3.618668 2.493804 3.776049 4.153386 4.308119 18 H 4.509004 3.497677 4.266147 4.842501 5.241875 19 H 4.001151 2.770094 4.626691 4.802157 4.488767 6 7 8 9 10 6 H 0.000000 7 H 2.501849 0.000000 8 H 4.317034 4.852640 0.000000 9 S 3.959038 3.579651 2.491373 0.000000 10 O 3.185446 2.014674 3.669723 1.696221 0.000000 11 O 4.162178 4.384130 2.997217 1.456214 2.612310 12 C 3.326396 2.230032 3.467103 3.075817 2.379857 13 C 4.204439 2.707027 4.661433 4.301937 3.414260 14 H 4.342105 2.517614 5.586612 4.939473 3.735854 15 H 5.133170 3.788217 4.987935 4.964511 4.318725 16 C 3.891191 3.486756 2.196387 2.662345 2.873043 17 C 5.149812 4.684705 2.672476 3.643746 4.073540 18 H 5.779869 5.008597 3.752506 4.494355 4.670261 19 H 5.806412 5.610506 2.493857 3.981102 4.772764 11 12 13 14 15 11 O 0.000000 12 C 4.318861 0.000000 13 C 5.596946 1.332916 0.000000 14 H 6.159463 2.129296 1.081399 0.000000 15 H 6.323886 2.131044 1.081572 1.803629 0.000000 16 C 3.889291 1.485231 2.508212 3.501164 2.813808 17 C 4.878475 2.501524 3.028892 4.108775 2.831384 18 H 5.818051 2.797707 2.822226 3.858960 2.258421 19 H 5.047111 3.497226 4.107325 5.187411 3.863591 16 17 18 19 16 C 0.000000 17 C 1.335954 0.000000 18 H 2.131513 1.080740 0.000000 19 H 2.133320 1.079748 1.800373 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 -0.541800 -0.128829 1.716106 2 6 0 -0.335006 0.959351 0.713709 3 6 0 0.402584 -1.457306 -0.055835 4 6 0 -0.171047 -1.362396 1.335322 5 1 0 -1.004402 0.120391 2.664044 6 1 0 -0.276834 -2.262535 1.922609 7 1 0 0.677919 -2.480488 -0.379605 8 1 0 -0.657144 1.952962 1.073062 9 16 0 -1.369248 0.430484 -0.765933 10 8 0 -0.611597 -1.067202 -1.011020 11 8 0 -2.733992 0.270921 -0.283678 12 6 0 1.526887 -0.427531 -0.185533 13 6 0 2.759788 -0.760439 -0.567360 14 1 0 3.052599 -1.770119 -0.820797 15 1 0 3.570713 -0.050336 -0.656537 16 6 0 1.070260 0.940155 0.170613 17 6 0 1.797994 2.050591 0.021923 18 1 0 2.803034 2.054919 -0.375411 19 1 0 1.448846 3.036132 0.291479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653679 0.9800505 0.8638286 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 351.2294105623 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 0.000034 -0.000007 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) = -0.340876179706E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9990 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 0.000034997 -0.000013594 0.000020891 2 6 -0.000029330 0.000024222 -0.000012662 3 6 0.000061543 -0.000046058 -0.000078961 4 6 -0.000018713 0.000025582 0.000039350 5 1 -0.000003967 0.000015034 -0.000040390 6 1 0.000019906 -0.000017886 -0.000007709 7 1 -0.000008478 0.000004121 0.000029062 8 1 0.000008482 0.000002787 0.000006633 9 16 0.000147177 -0.000188459 -0.000049297 10 8 -0.000113552 0.000147708 0.000035500 11 8 -0.000049787 0.000052545 0.000051097 12 6 -0.000082776 0.000098624 0.000017981 13 6 -0.000000302 -0.000047325 -0.000007130 14 1 -0.000008739 0.000003865 0.000001956 15 1 0.000014530 0.000001997 0.000007300 16 6 0.000090167 -0.000079716 -0.000053141 17 6 -0.000071377 0.000034581 0.000047403 18 1 0.000014770 0.000002191 0.000002113 19 1 -0.000004553 -0.000020220 -0.000009997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188459 RMS 0.000054844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138353 RMS 0.000024196 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -4.92D-07 DEPred=-5.09D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 6.30D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00616 0.01005 0.01093 0.01455 0.01598 Eigenvalues --- 0.01997 0.02109 0.02346 0.03065 0.03105 Eigenvalues --- 0.03238 0.04399 0.05054 0.06255 0.06737 Eigenvalues --- 0.07833 0.08206 0.10643 0.12285 0.12878 Eigenvalues --- 0.14613 0.15381 0.15942 0.15983 0.16005 Eigenvalues --- 0.16019 0.16029 0.18430 0.20428 0.20565 Eigenvalues --- 0.22873 0.25031 0.27272 0.27499 0.28342 Eigenvalues --- 0.28995 0.30166 0.30971 0.31219 0.31511 Eigenvalues --- 0.31634 0.32106 0.33845 0.33864 0.33879 Eigenvalues --- 0.34128 0.40842 0.44352 0.60263 0.64271 Eigenvalues --- 0.72430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.40708481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20908 -0.08344 -0.26798 0.10872 0.03362 Iteration 1 RMS(Cart)= 0.00031771 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82304 -0.00002 -0.00002 -0.00005 -0.00007 2.82297 R2 2.53825 0.00000 0.00000 0.00006 0.00006 2.53831 R3 2.04815 -0.00001 -0.00002 -0.00002 -0.00004 2.04811 R4 2.08742 0.00000 0.00004 0.00000 0.00004 2.08745 R5 3.55484 0.00001 -0.00029 -0.00002 -0.00031 3.55454 R6 2.84722 -0.00001 -0.00004 0.00003 -0.00001 2.84721 R7 2.84928 -0.00002 0.00001 0.00001 0.00002 2.84930 R8 2.09371 0.00001 -0.00001 0.00006 0.00004 2.09375 R9 2.73399 0.00000 -0.00010 0.00001 -0.00009 2.73390 R10 2.89154 -0.00003 -0.00009 -0.00004 -0.00013 2.89140 R11 2.04086 -0.00002 -0.00001 -0.00004 -0.00005 2.04080 R12 3.20539 0.00014 0.00016 0.00049 0.00065 3.20604 R13 2.75184 0.00004 0.00002 0.00005 0.00007 2.75191 R14 2.51885 -0.00003 -0.00007 0.00008 0.00001 2.51885 R15 2.80668 0.00007 -0.00011 0.00031 0.00020 2.80688 R16 2.04355 0.00001 -0.00003 0.00002 -0.00001 2.04354 R17 2.04388 0.00000 -0.00004 0.00001 -0.00002 2.04385 R18 2.52459 -0.00007 -0.00008 0.00000 -0.00008 2.52451 R19 2.04230 0.00001 -0.00002 0.00002 0.00000 2.04230 R20 2.04043 0.00002 -0.00002 0.00004 0.00002 2.04044 A1 2.02700 0.00002 -0.00003 0.00003 0.00000 2.02700 A2 2.06969 0.00000 0.00009 0.00007 0.00017 2.06986 A3 2.18577 -0.00002 -0.00006 -0.00009 -0.00015 2.18562 A4 1.97857 0.00000 -0.00006 0.00003 -0.00003 1.97853 A5 1.82026 0.00001 0.00001 0.00005 0.00006 1.82032 A6 1.94088 -0.00001 -0.00008 -0.00003 -0.00011 1.94077 A7 1.92670 -0.00001 0.00011 -0.00005 0.00005 1.92675 A8 1.98310 0.00000 -0.00012 -0.00003 -0.00015 1.98295 A9 1.79844 0.00001 0.00018 0.00005 0.00023 1.79867 A10 2.00678 0.00000 -0.00003 -0.00009 -0.00011 2.00667 A11 1.90233 0.00001 -0.00005 0.00004 0.00000 1.90232 A12 1.89166 -0.00001 0.00002 -0.00005 -0.00002 1.89164 A13 1.80316 -0.00002 -0.00003 -0.00010 -0.00012 1.80304 A14 1.99780 0.00002 0.00004 0.00009 0.00013 1.99793 A15 1.85214 0.00002 0.00003 0.00011 0.00014 1.85228 A16 2.00909 0.00001 -0.00002 0.00001 -0.00001 2.00908 A17 2.19477 -0.00002 -0.00009 -0.00010 -0.00019 2.19457 A18 2.07892 0.00001 0.00011 0.00010 0.00021 2.07913 A19 1.68737 -0.00001 0.00000 0.00000 0.00000 1.68737 A20 1.86041 0.00005 0.00006 0.00025 0.00031 1.86072 A21 1.94950 -0.00007 -0.00014 -0.00063 -0.00078 1.94872 A22 2.04407 -0.00003 -0.00007 -0.00013 -0.00020 2.04387 A23 2.13629 0.00003 0.00004 0.00007 0.00011 2.13640 A24 1.95358 0.00001 0.00004 -0.00001 0.00003 1.95361 A25 2.19329 -0.00004 -0.00008 -0.00006 -0.00014 2.19315 A26 2.15410 -0.00001 -0.00002 -0.00003 -0.00005 2.15405 A27 2.15693 0.00000 -0.00002 0.00001 -0.00001 2.15692 A28 1.97215 0.00001 0.00004 0.00002 0.00006 1.97221 A29 1.96592 -0.00001 -0.00003 -0.00006 -0.00009 1.96583 A30 2.13837 -0.00001 0.00001 -0.00008 -0.00007 2.13831 A31 2.17882 0.00002 0.00002 0.00013 0.00016 2.17898 A32 2.15415 0.00001 -0.00001 0.00005 0.00004 2.15419 A33 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A34 1.97017 0.00000 0.00001 -0.00004 -0.00003 1.97014 D1 3.13933 -0.00001 -0.00001 -0.00002 -0.00003 3.13929 D2 1.04292 0.00000 -0.00011 0.00000 -0.00011 1.04280 D3 -0.88401 -0.00001 -0.00030 -0.00007 -0.00037 -0.88437 D4 0.03650 -0.00001 -0.00021 -0.00038 -0.00059 0.03591 D5 -2.05991 -0.00001 -0.00032 -0.00036 -0.00067 -2.06058 D6 2.29636 -0.00002 -0.00050 -0.00043 -0.00093 2.29543 D7 0.00125 0.00001 0.00032 0.00002 0.00035 0.00159 D8 -3.10894 0.00000 0.00010 -0.00013 -0.00003 -3.10897 D9 3.10116 0.00002 0.00055 0.00041 0.00095 3.10211 D10 -0.00903 0.00001 0.00032 0.00026 0.00058 -0.00846 D11 -1.00853 0.00002 -0.00017 0.00004 -0.00013 -1.00866 D12 0.99936 -0.00004 -0.00031 -0.00057 -0.00088 0.99849 D13 -3.13946 0.00002 -0.00016 0.00001 -0.00015 -3.13961 D14 -1.13157 -0.00004 -0.00030 -0.00060 -0.00090 -1.13247 D15 1.02026 0.00001 -0.00018 0.00005 -0.00013 1.02014 D16 3.02816 -0.00005 -0.00032 -0.00057 -0.00088 3.02728 D17 0.78852 0.00000 0.00013 0.00002 0.00015 0.78867 D18 -2.36565 0.00001 0.00003 0.00030 0.00033 -2.36532 D19 3.04597 -0.00001 -0.00012 0.00000 -0.00012 3.04585 D20 -0.10820 0.00000 -0.00022 0.00028 0.00006 -0.10815 D21 -1.15237 -0.00001 0.00006 -0.00005 0.00001 -1.15236 D22 1.97664 0.00000 -0.00004 0.00023 0.00019 1.97683 D23 -3.10933 0.00001 -0.00015 0.00007 -0.00009 -3.10942 D24 0.00309 0.00002 0.00005 0.00020 0.00025 0.00335 D25 -1.09509 -0.00002 -0.00023 -0.00008 -0.00031 -1.09541 D26 2.01733 -0.00001 -0.00003 0.00006 0.00003 2.01736 D27 0.91338 0.00000 -0.00021 0.00005 -0.00016 0.91322 D28 -2.25738 0.00001 0.00000 0.00018 0.00018 -2.25720 D29 0.92399 0.00000 -0.00011 0.00004 -0.00007 0.92393 D30 3.06572 -0.00001 -0.00017 -0.00010 -0.00027 3.06545 D31 -1.10986 0.00001 -0.00012 0.00001 -0.00011 -1.10998 D32 2.18680 0.00000 -0.00007 0.00009 0.00002 2.18681 D33 -0.94730 0.00000 0.00002 -0.00005 -0.00003 -0.94733 D34 -0.07867 0.00000 -0.00009 0.00017 0.00008 -0.07859 D35 3.07042 0.00000 0.00000 0.00004 0.00004 3.07046 D36 -2.05537 0.00001 -0.00010 0.00017 0.00007 -2.05530 D37 1.09372 0.00001 -0.00001 0.00004 0.00003 1.09375 D38 0.06928 -0.00001 0.00021 -0.00005 0.00017 0.06944 D39 -1.86556 -0.00005 0.00018 -0.00015 0.00003 -1.86553 D40 0.01085 0.00000 -0.00003 -0.00013 -0.00016 0.01068 D41 -3.13129 -0.00001 0.00012 -0.00056 -0.00044 -3.13174 D42 -3.13930 -0.00001 -0.00014 0.00003 -0.00011 -3.13942 D43 0.00174 -0.00002 0.00001 -0.00040 -0.00039 0.00135 D44 0.10913 0.00000 -0.00002 0.00003 0.00001 0.10914 D45 -3.01954 -0.00001 0.00008 -0.00025 -0.00017 -3.01971 D46 -3.02468 0.00001 0.00008 -0.00011 -0.00004 -3.02471 D47 0.12984 0.00000 0.00018 -0.00039 -0.00021 0.12963 D48 -3.13023 0.00000 0.00016 0.00005 0.00021 -3.13001 D49 0.01919 0.00001 0.00002 0.00024 0.00026 0.01945 D50 -0.00278 0.00002 0.00005 0.00036 0.00041 -0.00237 D51 -3.13656 0.00002 -0.00009 0.00055 0.00046 -3.13610 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.020774D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,9) 1.8811 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1079 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4468 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5301 -DE/DX = 0.0 ! ! R11 R(4,6) 1.08 -DE/DX = 0.0 ! ! R12 R(9,10) 1.6962 -DE/DX = 0.0001 ! ! R13 R(9,11) 1.4562 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3329 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4852 -DE/DX = 0.0001 ! ! R16 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(16,17) 1.336 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1385 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5845 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2355 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3635 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.2935 -DE/DX = 0.0 ! ! A6 A(1,2,16) 111.2043 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.3919 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.6235 -DE/DX = 0.0 ! ! A9 A(9,2,16) 103.0429 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.98 -DE/DX = 0.0 ! ! A11 A(4,3,10) 108.9953 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.3843 -DE/DX = 0.0 ! ! A13 A(7,3,10) 103.3137 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4652 -DE/DX = 0.0 ! ! A15 A(10,3,12) 106.1199 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1121 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7508 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1134 -DE/DX = 0.0 ! ! A19 A(2,9,10) 96.6791 -DE/DX = 0.0 ! ! A20 A(2,9,11) 106.5934 -DE/DX = 0.0001 ! ! A21 A(10,9,11) 111.6981 -DE/DX = -0.0001 ! ! A22 A(3,10,9) 117.1164 -DE/DX = 0.0 ! ! A23 A(3,12,13) 122.4005 -DE/DX = 0.0 ! ! A24 A(3,12,16) 111.9319 -DE/DX = 0.0 ! ! A25 A(13,12,16) 125.666 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.4208 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.5832 -DE/DX = 0.0 ! ! A28 A(14,13,15) 112.996 -DE/DX = 0.0 ! ! A29 A(2,16,12) 112.6387 -DE/DX = 0.0 ! ! A30 A(2,16,17) 122.5198 -DE/DX = 0.0 ! ! A31 A(12,16,17) 124.8372 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.4235 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.693 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8822 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 179.8702 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 59.7547 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -50.6498 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 2.0916 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -118.0239 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 131.5716 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0715 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -178.1294 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 177.6832 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.5176 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -57.7846 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 57.2593 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -179.878 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -64.8341 -DE/DX = 0.0 ! ! D15 D(16,2,9,10) 58.4569 -DE/DX = 0.0 ! ! D16 D(16,2,9,11) 173.5008 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 45.179 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -135.5419 -DE/DX = 0.0 ! ! D19 D(8,2,16,12) 174.5214 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) -6.1995 -DE/DX = 0.0 ! ! D21 D(9,2,16,12) -66.026 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 113.2531 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -178.1516 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 0.1771 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -62.7443 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 115.5844 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 52.3328 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -129.3385 -DE/DX = 0.0 ! ! D29 D(4,3,10,9) 52.941 -DE/DX = 0.0 ! ! D30 D(7,3,10,9) 175.6531 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -63.5906 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 125.2943 -DE/DX = 0.0 ! ! D33 D(4,3,12,16) -54.2764 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -4.5072 -DE/DX = 0.0 ! ! D35 D(7,3,12,16) 175.9222 -DE/DX = 0.0 ! ! D36 D(10,3,12,13) -117.7638 -DE/DX = 0.0 ! ! D37 D(10,3,12,16) 62.6656 -DE/DX = 0.0 ! ! D38 D(2,9,10,3) 3.9692 -DE/DX = 0.0 ! ! D39 D(11,9,10,3) -106.8888 -DE/DX = 0.0 ! ! D40 D(3,12,13,14) 0.6215 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) -179.41 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) -179.8687 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) 0.0998 -DE/DX = 0.0 ! ! D44 D(3,12,16,2) 6.2526 -DE/DX = 0.0 ! ! D45 D(3,12,16,17) -173.0068 -DE/DX = 0.0 ! ! D46 D(13,12,16,2) -173.3012 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) 7.4394 -DE/DX = 0.0 ! ! D48 D(2,16,17,18) -179.3488 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) 1.0993 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) -0.1595 -DE/DX = 0.0 ! ! D51 D(12,16,17,19) -179.7114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800511 1.272187 -0.291920 2 6 0 0.680612 1.078291 -0.272377 3 6 0 -0.144540 3.584665 -0.155422 4 6 0 -1.231788 2.542838 -0.232025 5 1 0 -1.437949 0.395930 -0.315219 6 1 0 -2.264397 2.858193 -0.207260 7 1 0 -0.502959 4.629849 -0.073780 8 1 0 0.984190 0.017336 -0.321231 9 16 0 1.227546 1.842180 1.357358 10 8 0 0.605747 3.393325 1.066699 11 8 0 0.489487 1.154352 2.407463 12 6 0 0.839872 3.339986 -1.301013 13 6 0 1.161554 4.288006 -2.181038 14 1 0 0.763224 5.292772 -2.146385 15 1 0 1.847461 4.133511 -3.002903 16 6 0 1.357671 1.947939 -1.299701 17 6 0 2.326791 1.493423 -2.099072 18 1 0 2.829179 2.106684 -2.833589 19 1 0 2.686233 0.475350 -2.085487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493888 0.000000 3 C 2.407589 2.641300 0.000000 4 C 1.343184 2.409107 1.507773 0.000000 5 H 1.083834 2.226152 3.444775 2.158388 0.000000 6 H 2.159988 3.441711 2.241482 1.079975 2.599503 7 H 3.377872 3.748846 1.107944 2.216269 4.342646 8 H 2.181895 1.104614 3.745312 3.361053 2.451556 9 S 2.675448 1.881143 2.684656 3.010877 3.463238 10 O 2.884897 2.675464 1.446763 2.405524 3.882109 11 O 2.994102 2.687723 3.588425 3.443483 3.420995 12 C 2.825760 2.489723 1.530135 2.463728 3.850679 13 C 4.063697 3.765178 2.510715 3.545750 5.038547 14 H 4.695680 4.613088 2.775896 3.899613 5.672512 15 H 4.748511 4.260479 3.518160 4.437316 5.655712 16 C 2.475886 1.506682 2.498977 2.863412 3.345658 17 C 3.618668 2.493804 3.776049 4.153386 4.308119 18 H 4.509004 3.497677 4.266147 4.842501 5.241875 19 H 4.001151 2.770094 4.626691 4.802157 4.488767 6 7 8 9 10 6 H 0.000000 7 H 2.501849 0.000000 8 H 4.317034 4.852640 0.000000 9 S 3.959038 3.579651 2.491373 0.000000 10 O 3.185446 2.014674 3.669723 1.696221 0.000000 11 O 4.162178 4.384130 2.997217 1.456214 2.612310 12 C 3.326396 2.230032 3.467103 3.075817 2.379857 13 C 4.204439 2.707027 4.661433 4.301937 3.414260 14 H 4.342105 2.517614 5.586612 4.939473 3.735854 15 H 5.133170 3.788217 4.987935 4.964511 4.318725 16 C 3.891191 3.486756 2.196387 2.662345 2.873043 17 C 5.149812 4.684705 2.672476 3.643746 4.073540 18 H 5.779869 5.008597 3.752506 4.494355 4.670261 19 H 5.806412 5.610506 2.493857 3.981102 4.772764 11 12 13 14 15 11 O 0.000000 12 C 4.318861 0.000000 13 C 5.596946 1.332916 0.000000 14 H 6.159463 2.129296 1.081399 0.000000 15 H 6.323886 2.131044 1.081572 1.803629 0.000000 16 C 3.889291 1.485231 2.508212 3.501164 2.813808 17 C 4.878475 2.501524 3.028892 4.108775 2.831384 18 H 5.818051 2.797707 2.822226 3.858960 2.258421 19 H 5.047111 3.497226 4.107325 5.187411 3.863591 16 17 18 19 16 C 0.000000 17 C 1.335954 0.000000 18 H 2.131513 1.080740 0.000000 19 H 2.133320 1.079748 1.800373 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 -0.541800 -0.128829 1.716106 2 6 0 -0.335006 0.959351 0.713709 3 6 0 0.402584 -1.457306 -0.055835 4 6 0 -0.171047 -1.362396 1.335322 5 1 0 -1.004402 0.120391 2.664044 6 1 0 -0.276834 -2.262535 1.922609 7 1 0 0.677919 -2.480488 -0.379605 8 1 0 -0.657144 1.952962 1.073062 9 16 0 -1.369248 0.430484 -0.765933 10 8 0 -0.611597 -1.067202 -1.011020 11 8 0 -2.733992 0.270921 -0.283678 12 6 0 1.526887 -0.427531 -0.185533 13 6 0 2.759788 -0.760439 -0.567360 14 1 0 3.052599 -1.770119 -0.820797 15 1 0 3.570713 -0.050336 -0.656537 16 6 0 1.070260 0.940155 0.170613 17 6 0 1.797994 2.050591 0.021923 18 1 0 2.803034 2.054919 -0.375411 19 1 0 1.448846 3.036132 0.291479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653679 0.9800505 0.8638286 ********************************************************************** 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 -- -1.17488 -1.11399 -1.04107 -1.01046 -0.99290 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80181 -0.78427 -0.71285 Alpha occ. eigenvalues -- -0.64623 -0.64048 -0.61296 -0.60079 -0.56065 Alpha occ. eigenvalues -- -0.54968 -0.53120 -0.52523 -0.50997 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47412 -0.45598 -0.43655 -0.41085 Alpha occ. eigenvalues -- -0.40032 -0.38629 -0.36631 -0.32430 Alpha virt. eigenvalues -- -0.01176 -0.00286 0.01380 0.03079 0.04626 Alpha virt. eigenvalues -- 0.05560 0.11178 0.11454 0.12667 0.13100 Alpha virt. eigenvalues -- 0.13535 0.14640 0.18444 0.18842 0.19457 Alpha virt. eigenvalues -- 0.19813 0.20271 0.20510 0.20584 0.20909 Alpha virt. eigenvalues -- 0.21129 0.21385 0.21591 0.21765 0.22628 Alpha virt. eigenvalues -- 0.22698 0.23131 0.26589 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17488 -1.11399 -1.04107 -1.01046 -0.99290 1 1 C 1S 0.21977 -0.17892 -0.07548 0.44166 -0.09822 2 1PX 0.02103 -0.05281 -0.02053 0.02681 -0.01937 3 1PY -0.00460 0.03893 -0.05301 -0.04941 0.12490 4 1PZ -0.10013 0.05901 0.01435 -0.05546 -0.00808 5 2 C 1S 0.28226 -0.14355 -0.20806 0.25150 0.20708 6 1PX -0.01904 -0.09726 -0.08569 -0.03635 0.06458 7 1PY -0.08809 0.05439 -0.02934 -0.08478 0.06832 8 1PZ -0.04892 -0.01653 0.00554 0.09626 -0.06239 9 3 C 1S 0.22271 -0.32570 0.17509 -0.07156 -0.27495 10 1PX -0.05915 0.01491 -0.15981 -0.05482 -0.11623 11 1PY 0.08889 -0.08003 0.00114 -0.02302 0.02593 12 1PZ 0.00391 0.00128 -0.10537 0.16052 -0.10145 13 4 C 1S 0.19182 -0.22652 0.03435 0.32621 -0.26987 14 1PX -0.00326 -0.02631 -0.00761 -0.05059 -0.03522 15 1PY 0.08147 -0.06159 -0.03513 0.13567 -0.00492 16 1PZ -0.05926 0.06792 -0.05427 0.05997 0.03412 17 5 H 1S 0.05922 -0.04563 -0.03118 0.16775 -0.03059 18 6 H 1S 0.04646 -0.06478 0.01593 0.11351 -0.11156 19 7 H 1S 0.05724 -0.10947 0.06922 -0.05298 -0.13570 20 8 H 1S 0.08820 -0.03341 -0.09769 0.09562 0.10479 21 9 S 1S 0.52273 0.27362 0.02012 -0.04740 0.11108 22 1PX -0.08320 -0.28357 0.07736 0.04363 0.16386 23 1PY -0.10771 -0.00327 -0.14204 0.07039 -0.05673 24 1PZ 0.16693 0.05764 -0.05596 0.06089 -0.00882 25 1D 0 -0.02315 -0.02158 -0.00842 0.01755 -0.00100 26 1D+1 -0.01777 -0.03902 -0.00027 0.01641 0.01568 27 1D-1 0.00387 0.00048 -0.00069 0.00046 0.01261 28 1D+2 0.03954 0.04551 -0.02105 -0.00594 -0.02506 29 1D-2 -0.00339 0.01215 -0.02181 0.00754 -0.01316 30 10 O 1S 0.30206 -0.20464 0.59940 -0.29512 0.33100 31 1PX 0.00383 -0.12754 0.05988 -0.03985 -0.06396 32 1PY 0.10046 0.02783 0.02239 -0.01422 0.10122 33 1PZ 0.11711 -0.09071 0.11218 -0.01390 -0.01525 34 11 O 1S 0.39388 0.49894 -0.10844 -0.10931 -0.21263 35 1PX 0.22862 0.20502 -0.02712 -0.02809 -0.02798 36 1PY 0.01099 0.02715 -0.02796 0.00675 -0.01502 37 1PZ -0.05405 -0.07629 0.00413 0.02954 0.01730 38 12 C 1S 0.15918 -0.29659 -0.21431 -0.32481 -0.26894 39 1PX -0.07405 0.06131 -0.08491 -0.13126 -0.07639 40 1PY 0.00918 0.00203 -0.11407 0.01228 0.17340 41 1PZ 0.01947 -0.01731 -0.01850 0.06981 0.02019 42 13 C 1S 0.04091 -0.13480 -0.18257 -0.35879 -0.30161 43 1PX -0.03465 0.07583 0.05085 0.09895 0.09138 44 1PY 0.00744 -0.01695 -0.05130 -0.03617 0.02275 45 1PZ 0.00993 -0.02296 -0.02736 -0.02394 -0.02796 46 14 H 1S 0.01300 -0.04651 -0.05234 -0.13473 -0.13533 47 15 H 1S 0.01162 -0.04421 -0.08575 -0.14362 -0.09398 48 16 C 1S 0.18036 -0.25061 -0.39740 -0.11076 0.27704 49 1PX -0.06383 0.00886 -0.05178 -0.14811 -0.02949 50 1PY -0.04681 0.06069 -0.05783 0.01171 0.18087 51 1PZ 0.00780 0.00093 0.00246 0.08054 0.01150 52 17 C 1S 0.05277 -0.11014 -0.32566 -0.15224 0.31617 53 1PX -0.02875 0.03192 0.06453 -0.01043 -0.08165 54 1PY -0.03308 0.05988 0.10815 0.05690 -0.05439 55 1PZ 0.00518 -0.00540 -0.01443 0.01588 0.01917 56 18 H 1S 0.01403 -0.03959 -0.12353 -0.08260 0.10201 57 19 H 1S 0.01853 -0.03352 -0.11796 -0.04148 0.13787 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80181 -0.78427 -0.71285 1 1 C 1S -0.10948 0.31914 -0.17924 0.16374 -0.22786 2 1PX 0.03165 -0.02407 0.05220 0.03109 0.09265 3 1PY -0.16050 -0.17577 -0.23427 -0.00485 -0.12033 4 1PZ 0.02959 0.09908 -0.03055 0.06483 -0.08701 5 2 C 1S -0.27595 -0.22443 -0.27452 -0.11347 0.12892 6 1PX 0.08635 -0.05700 0.04189 0.16717 0.20631 7 1PY 0.04286 -0.05870 -0.09504 -0.10489 0.14121 8 1PZ -0.00718 0.11250 -0.21477 0.10639 -0.12222 9 3 C 1S 0.29333 -0.28786 -0.08169 -0.18992 -0.09899 10 1PX -0.07892 -0.10299 0.06639 0.00941 -0.18827 11 1PY -0.08123 -0.01652 0.10047 0.16930 -0.10959 12 1PZ 0.05252 0.04233 0.22056 -0.08912 0.13351 13 4 C 1S 0.24668 0.24776 0.21674 -0.10042 0.25159 14 1PX 0.04035 -0.11787 0.02935 -0.04049 0.01307 15 1PY -0.09022 0.09970 -0.04775 0.15606 -0.19323 16 1PZ -0.07452 0.19244 0.01235 0.11033 0.00814 17 5 H 1S -0.06166 0.17622 -0.14323 0.09854 -0.19450 18 6 H 1S 0.12919 0.13204 0.12287 -0.08530 0.21840 19 7 H 1S 0.14728 -0.13451 -0.11528 -0.16342 -0.03249 20 8 H 1S -0.11331 -0.09709 -0.22205 -0.11543 0.07223 21 9 S 1S -0.20594 -0.03152 0.33909 -0.31849 -0.13045 22 1PX -0.16872 -0.03486 0.10891 -0.10084 -0.00112 23 1PY 0.01847 -0.13264 -0.11637 -0.06649 0.01437 24 1PZ -0.03848 -0.08185 -0.07744 -0.07572 -0.00512 25 1D 0 -0.01035 -0.01012 -0.01473 -0.01359 -0.00693 26 1D+1 -0.02117 -0.01487 0.00216 -0.01822 0.00636 27 1D-1 -0.01634 0.00045 0.00567 -0.00818 0.00365 28 1D+2 0.02560 -0.01893 -0.02343 0.01425 0.00058 29 1D-2 0.01063 -0.01616 -0.02074 -0.00412 0.00951 30 10 O 1S -0.02140 0.25447 -0.15872 0.17996 0.10773 31 1PX 0.11562 -0.15469 -0.21150 0.02769 -0.07183 32 1PY -0.16621 0.06499 0.29353 -0.04048 -0.08590 33 1PZ 0.07879 -0.06868 -0.03652 -0.06882 -0.00445 34 11 O 1S 0.27944 0.00311 -0.28118 0.32034 0.14421 35 1PX -0.01296 -0.00865 0.08976 -0.11362 -0.08429 36 1PY 0.00529 -0.03294 -0.03130 -0.02766 -0.00522 37 1PZ -0.02133 -0.01565 -0.04914 0.00229 0.01446 38 12 C 1S -0.12500 -0.10445 0.13888 0.22595 -0.20154 39 1PX -0.15813 0.24749 -0.08067 -0.08796 0.09495 40 1PY 0.01059 0.03847 0.12861 0.22683 0.13851 41 1PZ 0.05329 -0.05047 0.06775 0.05690 0.02951 42 13 C 1S 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1D+1 0.09429 27 1D-1 0.02512 28 1D+2 0.08314 29 1D-2 0.11296 30 10 O 1S 1.87955 31 1PX 1.57550 32 1PY 1.55262 33 1PZ 1.56500 34 11 O 1S 1.88287 35 1PX 1.34913 36 1PY 1.68082 37 1PZ 1.74687 38 12 C 1S 1.11192 39 1PX 0.97874 40 1PY 0.97448 41 1PZ 0.98220 42 13 C 1S 1.12098 43 1PX 1.04352 44 1PY 1.14181 45 1PZ 1.01459 46 14 H 1S 0.84101 47 15 H 1S 0.84057 48 16 C 1S 1.08863 49 1PX 0.92470 50 1PY 0.94866 51 1PZ 0.94773 52 17 C 1S 1.12112 53 1PX 1.11309 54 1PY 1.07403 55 1PZ 1.07628 56 18 H 1S 0.83488 57 19 H 1S 0.83821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061872 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269535 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845579 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830658 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818483 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812446 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572669 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.659692 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047343 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320903 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841010 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840575 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.909720 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384520 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834881 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838205 Mulliken charges: 1 1 C -0.061872 2 C -0.422791 3 C 0.161614 4 C -0.269535 5 H 0.154421 6 H 0.169342 7 H 0.149269 8 H 0.181517 9 S 1.187554 10 O -0.572669 11 O -0.659692 12 C -0.047343 13 C -0.320903 14 H 0.158990 15 H 0.159425 16 C 0.090280 17 C -0.384520 18 H 0.165119 19 H 0.161795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092549 2 C -0.241275 3 C 0.310882 4 C -0.100193 9 S 1.187554 10 O -0.572669 11 O -0.659692 12 C -0.047343 13 C -0.002487 16 C 0.090280 17 C -0.057607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6525 Y= 1.1064 Z= 0.5395 Tot= 3.8544 N-N= 3.512294105623D+02 E-N=-6.304278014423D+02 KE=-3.450329455552D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174885 -0.999062 2 O -1.113988 -0.984250 3 O -1.041067 -0.953510 4 O -1.010456 -0.991879 5 O -0.992902 -0.953283 6 O -0.904350 -0.877137 7 O -0.867340 -0.847468 8 O -0.801806 -0.734032 9 O -0.784267 -0.744188 10 O -0.712851 -0.711312 11 O -0.646225 -0.615757 12 O -0.640475 -0.560390 13 O -0.612957 -0.600411 14 O -0.600785 -0.537761 15 O -0.560651 -0.515047 16 O -0.549679 -0.451249 17 O -0.531200 -0.498847 18 O -0.525229 -0.499988 19 O -0.509972 -0.482476 20 O -0.484389 -0.402272 21 O -0.477753 -0.416990 22 O -0.474125 -0.394260 23 O -0.455976 -0.424285 24 O -0.436552 -0.417012 25 O -0.410846 -0.334193 26 O -0.400323 -0.294579 27 O -0.386294 -0.372316 28 O -0.366310 -0.359529 29 O -0.324298 -0.278163 30 V -0.011763 -0.278076 31 V -0.002857 -0.160123 32 V 0.013800 -0.209683 33 V 0.030791 -0.194465 34 V 0.046255 -0.140849 35 V 0.055599 -0.241853 36 V 0.111777 -0.209731 37 V 0.114538 -0.160727 38 V 0.126667 -0.216871 39 V 0.131004 -0.218814 40 V 0.135353 -0.214635 41 V 0.146403 -0.230533 42 V 0.184436 -0.243473 43 V 0.188418 -0.243341 44 V 0.194571 -0.178992 45 V 0.198125 -0.200505 46 V 0.202713 -0.149796 47 V 0.205102 -0.166276 48 V 0.205837 -0.227230 49 V 0.209086 -0.166930 50 V 0.211295 -0.216807 51 V 0.213849 -0.220388 52 V 0.215915 -0.261175 53 V 0.217653 -0.247148 54 V 0.226285 -0.246885 55 V 0.226975 -0.128914 56 V 0.231315 -0.117400 57 V 0.265888 -0.035431 Total kinetic energy from orbitals=-3.450329455552D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.8005105973,1.272186603 8,-0.2919200042|C,0.6806117884,1.0782909164,-0.2723768474|C,-0.1445403 346,3.5846651077,-0.1554221206|C,-1.2317875276,2.5428379373,-0.2320252 143|H,-1.4379491672,0.3959297039,-0.315218838|H,-2.2643974279,2.858193 4328,-0.2072597356|H,-0.5029585517,4.6298491672,-0.0737796113|H,0.9841 902819,0.0173362739,-0.3212313235|S,1.2275457536,1.8421798082,1.357357 8299|O,0.6057469991,3.3933246882,1.0666989265|O,0.4894869899,1.1543519 02,2.407462699|C,0.8398724134,3.3399861609,-1.3010127304|C,1.161554182 7,4.2880056276,-2.1810380371|H,0.7632242702,5.2927719283,-2.1463849889 |H,1.8474607923,4.1335112164,-3.0029030115|C,1.3576705039,1.947938954, -1.2997012255|C,2.3267910579,1.4934227615,-2.0990723569|H,2.8291786194 ,2.1066844281,-2.8335894684|H,2.6862326436,0.4753495917,-2.0854866918| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340876|RMSD=7.709e-009|RMSF =5.484e-005|Dipole=0.4145693,0.1422571,-1.4517046|PG=C01 [X(C8H8O2S1)] ||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:29:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8005105973,1.2721866038,-0.2919200042 C,0,0.6806117884,1.0782909164,-0.2723768474 C,0,-0.1445403346,3.5846651077,-0.1554221206 C,0,-1.2317875276,2.5428379373,-0.2320252143 H,0,-1.4379491672,0.3959297039,-0.315218838 H,0,-2.2643974279,2.8581934328,-0.2072597356 H,0,-0.5029585517,4.6298491672,-0.0737796113 H,0,0.9841902819,0.0173362739,-0.3212313235 S,0,1.2275457536,1.8421798082,1.3573578299 O,0,0.6057469991,3.3933246882,1.0666989265 O,0,0.4894869899,1.154351902,2.407462699 C,0,0.8398724134,3.3399861609,-1.3010127304 C,0,1.1615541827,4.2880056276,-2.1810380371 H,0,0.7632242702,5.2927719283,-2.1463849889 H,0,1.8474607923,4.1335112164,-3.0029030115 C,0,1.3576705039,1.947938954,-1.2997012255 C,0,2.3267910579,1.4934227615,-2.0990723569 H,0,2.8291786194,2.1066844281,-2.8335894684 H,0,2.6862326436,0.4753495917,-2.0854866918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.8811 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1079 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4468 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5301 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.08 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.6962 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4562 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3329 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4852 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.336 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1385 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5845 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2355 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.3635 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 104.2935 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 111.2043 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 110.3919 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.6235 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 103.0429 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.98 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 108.9953 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.3843 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 103.3137 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.4652 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 106.1199 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1121 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7508 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1134 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 96.6791 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 106.5934 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 111.6981 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 117.1164 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 122.4005 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 111.9319 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 125.666 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.4208 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.5832 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 112.996 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 112.6387 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 122.5198 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 124.8372 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.4235 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.693 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8822 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.8702 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 59.7547 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -50.6498 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 2.0916 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -118.0239 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 131.5716 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0715 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -178.1294 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 177.6832 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.5176 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -57.7846 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 57.2593 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) -179.878 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -64.8341 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 58.4569 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) 173.5008 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 45.179 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -135.5419 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) 174.5214 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) -6.1995 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -66.026 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 113.2531 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -178.1516 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 0.1771 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -62.7443 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 115.5844 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 52.3328 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -129.3385 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 52.941 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) 175.6531 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -63.5906 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 125.2943 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -54.2764 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -4.5072 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 175.9222 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -117.7638 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 62.6656 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) 3.9692 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) -106.8888 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) 0.6215 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) -179.41 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) -179.8687 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) 0.0998 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) 6.2526 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) -173.0068 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) -173.3012 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) 7.4394 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) -179.3488 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) 1.0993 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) -0.1595 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) -179.7114 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800511 1.272187 -0.291920 2 6 0 0.680612 1.078291 -0.272377 3 6 0 -0.144540 3.584665 -0.155422 4 6 0 -1.231788 2.542838 -0.232025 5 1 0 -1.437949 0.395930 -0.315219 6 1 0 -2.264397 2.858193 -0.207260 7 1 0 -0.502959 4.629849 -0.073780 8 1 0 0.984190 0.017336 -0.321231 9 16 0 1.227546 1.842180 1.357358 10 8 0 0.605747 3.393325 1.066699 11 8 0 0.489487 1.154352 2.407463 12 6 0 0.839872 3.339986 -1.301013 13 6 0 1.161554 4.288006 -2.181038 14 1 0 0.763224 5.292772 -2.146385 15 1 0 1.847461 4.133511 -3.002903 16 6 0 1.357671 1.947939 -1.299701 17 6 0 2.326791 1.493423 -2.099072 18 1 0 2.829179 2.106684 -2.833589 19 1 0 2.686233 0.475350 -2.085487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493888 0.000000 3 C 2.407589 2.641300 0.000000 4 C 1.343184 2.409107 1.507773 0.000000 5 H 1.083834 2.226152 3.444775 2.158388 0.000000 6 H 2.159988 3.441711 2.241482 1.079975 2.599503 7 H 3.377872 3.748846 1.107944 2.216269 4.342646 8 H 2.181895 1.104614 3.745312 3.361053 2.451556 9 S 2.675448 1.881143 2.684656 3.010877 3.463238 10 O 2.884897 2.675464 1.446763 2.405524 3.882109 11 O 2.994102 2.687723 3.588425 3.443483 3.420995 12 C 2.825760 2.489723 1.530135 2.463728 3.850679 13 C 4.063697 3.765178 2.510715 3.545750 5.038547 14 H 4.695680 4.613088 2.775896 3.899613 5.672512 15 H 4.748511 4.260479 3.518160 4.437316 5.655712 16 C 2.475886 1.506682 2.498977 2.863412 3.345658 17 C 3.618668 2.493804 3.776049 4.153386 4.308119 18 H 4.509004 3.497677 4.266147 4.842501 5.241875 19 H 4.001151 2.770094 4.626691 4.802157 4.488767 6 7 8 9 10 6 H 0.000000 7 H 2.501849 0.000000 8 H 4.317034 4.852640 0.000000 9 S 3.959038 3.579651 2.491373 0.000000 10 O 3.185446 2.014674 3.669723 1.696221 0.000000 11 O 4.162178 4.384130 2.997217 1.456214 2.612310 12 C 3.326396 2.230032 3.467103 3.075817 2.379857 13 C 4.204439 2.707027 4.661433 4.301937 3.414260 14 H 4.342105 2.517614 5.586612 4.939473 3.735854 15 H 5.133170 3.788217 4.987935 4.964511 4.318725 16 C 3.891191 3.486756 2.196387 2.662345 2.873043 17 C 5.149812 4.684705 2.672476 3.643746 4.073540 18 H 5.779869 5.008597 3.752506 4.494355 4.670261 19 H 5.806412 5.610506 2.493857 3.981102 4.772764 11 12 13 14 15 11 O 0.000000 12 C 4.318861 0.000000 13 C 5.596946 1.332916 0.000000 14 H 6.159463 2.129296 1.081399 0.000000 15 H 6.323886 2.131044 1.081572 1.803629 0.000000 16 C 3.889291 1.485231 2.508212 3.501164 2.813808 17 C 4.878475 2.501524 3.028892 4.108775 2.831384 18 H 5.818051 2.797707 2.822226 3.858960 2.258421 19 H 5.047111 3.497226 4.107325 5.187411 3.863591 16 17 18 19 16 C 0.000000 17 C 1.335954 0.000000 18 H 2.131513 1.080740 0.000000 19 H 2.133320 1.079748 1.800373 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 -0.541800 -0.128829 1.716106 2 6 0 -0.335006 0.959351 0.713709 3 6 0 0.402584 -1.457306 -0.055835 4 6 0 -0.171047 -1.362396 1.335322 5 1 0 -1.004402 0.120391 2.664044 6 1 0 -0.276834 -2.262535 1.922609 7 1 0 0.677919 -2.480488 -0.379605 8 1 0 -0.657144 1.952962 1.073062 9 16 0 -1.369248 0.430484 -0.765933 10 8 0 -0.611597 -1.067202 -1.011020 11 8 0 -2.733992 0.270921 -0.283678 12 6 0 1.526887 -0.427531 -0.185533 13 6 0 2.759788 -0.760439 -0.567360 14 1 0 3.052599 -1.770119 -0.820797 15 1 0 3.570713 -0.050336 -0.656537 16 6 0 1.070260 0.940155 0.170613 17 6 0 1.797994 2.050591 0.021923 18 1 0 2.803034 2.054919 -0.375411 19 1 0 1.448846 3.036132 0.291479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653679 0.9800505 0.8638286 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.023853549314 -0.243451814856 3.242970804938 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 -0.633069172818 1.812911092576 1.348714181269 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 0.760773452425 -2.753908417644 -0.105512394295 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 -0.323232515046 -2.574555944574 2.523393323031 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 H5 Shell 5 S 6 bf 17 - 17 -1.898044208843 0.227505647334 5.034313500008 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 H6 Shell 6 S 6 bf 18 - 18 -0.523140383942 -4.275570923756 3.633204456938 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 H7 Shell 7 S 6 bf 19 - 19 1.281081232522 -4.687442763062 -0.717350238070 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 20 - 20 -1.241822582889 3.690564120348 2.027794185965 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 S9 Shell 9 SPD 6 bf 21 - 29 -2.587503538244 0.813497229493 -1.447404331449 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 O10 Shell 10 SP 6 bf 30 - 33 -1.155750351424 -2.016719564111 -1.910550857034 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 O11 Shell 11 SP 6 bf 34 - 37 -5.166496989505 0.511966576279 -0.536074028228 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 C12 Shell 12 SP 6 bf 38 - 41 2.885397376585 -0.807916078735 -0.350607206214 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 C13 Shell 13 SP 6 bf 42 - 45 5.215242942259 -1.437021177438 -1.072154826702 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 H14 Shell 14 S 6 bf 46 - 46 5.768575974246 -3.345040280570 -1.551081313109 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 H15 Shell 15 S 6 bf 47 - 47 6.747669592743 -0.095121209203 -1.240675218058 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 C16 Shell 16 SP 6 bf 48 - 51 2.022497359296 1.776634677510 0.322412705260 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 C17 Shell 17 SP 6 bf 52 - 55 3.397715523179 3.875054576281 0.041428705559 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 H18 Shell 18 S 6 bf 56 - 56 5.296965716821 3.883234954389 -0.709424312588 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 2.737921499274 5.737457206575 0.550815567116 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 351.2294105623 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:\Computational Labs\Transition States - 3rd Year\Exercise3\altleft\altleft_product_min_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) = -0.340876179761E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.51D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.97D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.04D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.27D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.10D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.35D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.31 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 -- -1.17488 -1.11399 -1.04107 -1.01046 -0.99290 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80181 -0.78427 -0.71285 Alpha occ. eigenvalues -- -0.64623 -0.64048 -0.61296 -0.60079 -0.56065 Alpha occ. eigenvalues -- -0.54968 -0.53120 -0.52523 -0.50997 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47412 -0.45598 -0.43655 -0.41085 Alpha occ. eigenvalues -- -0.40032 -0.38629 -0.36631 -0.32430 Alpha virt. eigenvalues -- -0.01176 -0.00286 0.01380 0.03079 0.04626 Alpha virt. eigenvalues -- 0.05560 0.11178 0.11454 0.12667 0.13100 Alpha virt. eigenvalues -- 0.13535 0.14640 0.18444 0.18842 0.19457 Alpha virt. eigenvalues -- 0.19813 0.20271 0.20510 0.20584 0.20909 Alpha virt. eigenvalues -- 0.21129 0.21385 0.21591 0.21765 0.22628 Alpha virt. eigenvalues -- 0.22698 0.23132 0.26589 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17488 -1.11399 -1.04107 -1.01046 -0.99290 1 1 C 1S 0.21977 -0.17892 -0.07548 0.44166 -0.09822 2 1PX 0.02103 -0.05281 -0.02053 0.02681 -0.01937 3 1PY -0.00460 0.03893 -0.05301 -0.04941 0.12490 4 1PZ -0.10013 0.05901 0.01435 -0.05546 -0.00808 5 2 C 1S 0.28226 -0.14355 -0.20806 0.25150 0.20708 6 1PX -0.01904 -0.09726 -0.08569 -0.03635 0.06458 7 1PY -0.08809 0.05439 -0.02934 -0.08478 0.06832 8 1PZ -0.04892 -0.01653 0.00554 0.09626 -0.06239 9 3 C 1S 0.22271 -0.32570 0.17509 -0.07156 -0.27495 10 1PX -0.05915 0.01491 -0.15981 -0.05482 -0.11623 11 1PY 0.08889 -0.08003 0.00114 -0.02302 0.02593 12 1PZ 0.00391 0.00128 -0.10537 0.16052 -0.10145 13 4 C 1S 0.19182 -0.22652 0.03435 0.32621 -0.26987 14 1PX -0.00326 -0.02631 -0.00761 -0.05059 -0.03522 15 1PY 0.08147 -0.06159 -0.03513 0.13567 -0.00492 16 1PZ -0.05926 0.06792 -0.05427 0.05997 0.03412 17 5 H 1S 0.05922 -0.04563 -0.03118 0.16775 -0.03059 18 6 H 1S 0.04646 -0.06478 0.01593 0.11351 -0.11156 19 7 H 1S 0.05724 -0.10947 0.06922 -0.05298 -0.13570 20 8 H 1S 0.08820 -0.03341 -0.09769 0.09562 0.10479 21 9 S 1S 0.52273 0.27362 0.02012 -0.04740 0.11108 22 1PX -0.08320 -0.28357 0.07736 0.04363 0.16386 23 1PY -0.10771 -0.00327 -0.14204 0.07039 -0.05673 24 1PZ 0.16693 0.05764 -0.05596 0.06089 -0.00882 25 1D 0 -0.02315 -0.02158 -0.00842 0.01755 -0.00100 26 1D+1 -0.01777 -0.03902 -0.00027 0.01641 0.01568 27 1D-1 0.00387 0.00048 -0.00069 0.00046 0.01261 28 1D+2 0.03954 0.04551 -0.02105 -0.00594 -0.02506 29 1D-2 -0.00339 0.01215 -0.02181 0.00754 -0.01316 30 10 O 1S 0.30206 -0.20464 0.59940 -0.29512 0.33100 31 1PX 0.00383 -0.12754 0.05988 -0.03985 -0.06396 32 1PY 0.10046 0.02783 0.02239 -0.01422 0.10122 33 1PZ 0.11711 -0.09071 0.11218 -0.01390 -0.01525 34 11 O 1S 0.39388 0.49894 -0.10844 -0.10931 -0.21263 35 1PX 0.22862 0.20502 -0.02712 -0.02809 -0.02798 36 1PY 0.01099 0.02715 -0.02796 0.00675 -0.01502 37 1PZ -0.05405 -0.07629 0.00413 0.02954 0.01730 38 12 C 1S 0.15918 -0.29659 -0.21431 -0.32481 -0.26894 39 1PX -0.07405 0.06131 -0.08491 -0.13126 -0.07639 40 1PY 0.00918 0.00203 -0.11407 0.01228 0.17340 41 1PZ 0.01947 -0.01731 -0.01850 0.06981 0.02019 42 13 C 1S 0.04091 -0.13480 -0.18257 -0.35879 -0.30161 43 1PX -0.03465 0.07583 0.05085 0.09895 0.09138 44 1PY 0.00744 -0.01695 -0.05130 -0.03617 0.02275 45 1PZ 0.00993 -0.02296 -0.02736 -0.02394 -0.02796 46 14 H 1S 0.01300 -0.04651 -0.05234 -0.13473 -0.13533 47 15 H 1S 0.01162 -0.04421 -0.08575 -0.14362 -0.09398 48 16 C 1S 0.18036 -0.25061 -0.39740 -0.11076 0.27704 49 1PX -0.06383 0.00886 -0.05178 -0.14811 -0.02949 50 1PY -0.04681 0.06069 -0.05783 0.01171 0.18087 51 1PZ 0.00780 0.00093 0.00246 0.08054 0.01150 52 17 C 1S 0.05277 -0.11014 -0.32566 -0.15224 0.31617 53 1PX -0.02875 0.03192 0.06453 -0.01043 -0.08165 54 1PY -0.03308 0.05988 0.10815 0.05690 -0.05439 55 1PZ 0.00518 -0.00540 -0.01443 0.01588 0.01917 56 18 H 1S 0.01403 -0.03959 -0.12353 -0.08260 0.10201 57 19 H 1S 0.01853 -0.03352 -0.11796 -0.04148 0.13787 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80181 -0.78427 -0.71285 1 1 C 1S -0.10948 0.31914 -0.17924 0.16374 -0.22786 2 1PX 0.03165 -0.02407 0.05220 0.03109 0.09265 3 1PY -0.16050 -0.17577 -0.23427 -0.00485 -0.12033 4 1PZ 0.02959 0.09908 -0.03055 0.06483 -0.08701 5 2 C 1S -0.27595 -0.22443 -0.27452 -0.11347 0.12892 6 1PX 0.08635 -0.05700 0.04189 0.16717 0.20631 7 1PY 0.04286 -0.05870 -0.09504 -0.10489 0.14121 8 1PZ -0.00718 0.11250 -0.21477 0.10639 -0.12222 9 3 C 1S 0.29333 -0.28786 -0.08169 -0.18992 -0.09899 10 1PX -0.07892 -0.10299 0.06639 0.00941 -0.18827 11 1PY -0.08123 -0.01652 0.10047 0.16930 -0.10959 12 1PZ 0.05252 0.04233 0.22056 -0.08912 0.13351 13 4 C 1S 0.24668 0.24776 0.21674 -0.10042 0.25159 14 1PX 0.04035 -0.11787 0.02935 -0.04049 0.01307 15 1PY -0.09022 0.09970 -0.04775 0.15606 -0.19323 16 1PZ -0.07452 0.19244 0.01235 0.11033 0.00814 17 5 H 1S -0.06166 0.17622 -0.14323 0.09854 -0.19450 18 6 H 1S 0.12919 0.13204 0.12287 -0.08530 0.21840 19 7 H 1S 0.14728 -0.13451 -0.11528 -0.16342 -0.03249 20 8 H 1S -0.11331 -0.09709 -0.22205 -0.11543 0.07223 21 9 S 1S -0.20594 -0.03152 0.33909 -0.31849 -0.13045 22 1PX -0.16872 -0.03486 0.10891 -0.10084 -0.00112 23 1PY 0.01847 -0.13264 -0.11637 -0.06649 0.01437 24 1PZ -0.03848 -0.08185 -0.07744 -0.07572 -0.00512 25 1D 0 -0.01035 -0.01012 -0.01473 -0.01359 -0.00693 26 1D+1 -0.02117 -0.01487 0.00216 -0.01822 0.00636 27 1D-1 -0.01634 0.00045 0.00567 -0.00818 0.00365 28 1D+2 0.02560 -0.01893 -0.02343 0.01425 0.00058 29 1D-2 0.01063 -0.01616 -0.02074 -0.00412 0.00951 30 10 O 1S -0.02140 0.25447 -0.15872 0.17996 0.10773 31 1PX 0.11562 -0.15469 -0.21150 0.02769 -0.07183 32 1PY -0.16621 0.06499 0.29353 -0.04048 -0.08590 33 1PZ 0.07879 -0.06868 -0.03652 -0.06882 -0.00445 34 11 O 1S 0.27944 0.00311 -0.28118 0.32034 0.14421 35 1PX -0.01296 -0.00865 0.08976 -0.11362 -0.08429 36 1PY 0.00529 -0.03294 -0.03130 -0.02766 -0.00522 37 1PZ -0.02133 -0.01565 -0.04914 0.00229 0.01446 38 12 C 1S -0.12500 -0.10445 0.13888 0.22595 -0.20154 39 1PX -0.15813 0.24749 -0.08067 -0.08796 0.09495 40 1PY 0.01059 0.03847 0.12861 0.22683 0.13851 41 1PZ 0.05329 -0.05047 0.06775 0.05690 0.02951 42 13 C 1S -0.31456 0.27751 -0.15273 -0.18015 0.19342 43 1PX 0.02438 0.06892 -0.06576 -0.11172 0.22114 44 1PY -0.00477 0.03313 0.06324 0.10642 -0.00400 45 1PZ -0.00511 -0.01050 0.03679 0.04609 -0.04600 46 14 H 1S -0.13703 0.12190 -0.12072 -0.16559 0.14050 47 15 H 1S -0.13051 0.17280 -0.07920 -0.10091 0.18436 48 16 C 1S 0.11757 -0.10152 0.10419 0.23454 0.22378 49 1PX 0.14623 0.18768 0.07820 0.05692 -0.16091 50 1PY 0.16505 0.12710 -0.14466 -0.24236 0.06165 51 1PZ -0.02590 -0.02695 -0.09037 -0.01012 0.07166 52 17 C 1S 0.37937 0.24445 -0.05604 -0.21303 -0.22148 53 1PX -0.01255 0.06671 0.01649 -0.02768 -0.19147 54 1PY -0.01921 0.01921 -0.07795 -0.16694 -0.16845 55 1PZ 0.00500 -0.01474 -0.02980 0.00411 0.05568 56 18 H 1S 0.16282 0.15491 -0.01658 -0.12129 -0.21810 57 19 H 1S 0.16821 0.10851 -0.07564 -0.18204 -0.15606 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64048 -0.61296 -0.60079 -0.56065 1 1 C 1S -0.00887 -0.06699 -0.14922 -0.06451 -0.01156 2 1PX 0.06392 0.16408 -0.00808 0.01563 -0.09767 3 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0.00000 1.12098 43 1PX 0.00000 0.00000 1.04352 44 1PY 0.00000 0.00000 0.00000 1.14181 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.01459 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 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 C 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 14 H 1S 0.84101 47 15 H 1S 0.00000 0.84057 48 16 C 1S 0.00000 0.00000 1.08863 49 1PX 0.00000 0.00000 0.00000 0.92470 50 1PY 0.00000 0.00000 0.00000 0.00000 0.94866 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 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 0.94773 52 17 C 1S 0.00000 1.12112 53 1PX 0.00000 0.00000 1.11309 54 1PY 0.00000 0.00000 0.00000 1.07403 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 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 0.83488 57 19 H 1S 0.00000 0.83821 Gross orbital populations: 1 1 1 C 1S 1.11030 2 1PX 0.97518 3 1PY 0.95432 4 1PZ 1.02207 5 2 C 1S 1.13462 6 1PX 1.06553 7 1PY 1.11630 8 1PZ 1.10635 9 3 C 1S 1.09983 10 1PX 0.84783 11 1PY 1.01785 12 1PZ 0.87287 13 4 C 1S 1.12565 14 1PX 1.05480 15 1PY 1.05713 16 1PZ 1.03195 17 5 H 1S 0.84558 18 6 H 1S 0.83066 19 7 H 1S 0.85073 20 8 H 1S 0.81848 21 9 S 1S 1.85309 22 1PX 0.73964 23 1PY 0.81716 24 1PZ 1.03840 25 1D 0 0.04863 26 1D+1 0.09429 27 1D-1 0.02512 28 1D+2 0.08314 29 1D-2 0.11296 30 10 O 1S 1.87955 31 1PX 1.57550 32 1PY 1.55262 33 1PZ 1.56500 34 11 O 1S 1.88287 35 1PX 1.34913 36 1PY 1.68082 37 1PZ 1.74687 38 12 C 1S 1.11192 39 1PX 0.97874 40 1PY 0.97448 41 1PZ 0.98220 42 13 C 1S 1.12098 43 1PX 1.04352 44 1PY 1.14181 45 1PZ 1.01459 46 14 H 1S 0.84101 47 15 H 1S 0.84057 48 16 C 1S 1.08863 49 1PX 0.92470 50 1PY 0.94866 51 1PZ 0.94773 52 17 C 1S 1.12112 53 1PX 1.11309 54 1PY 1.07403 55 1PZ 1.07628 56 18 H 1S 0.83488 57 19 H 1S 0.83821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269535 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845579 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830658 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818483 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.812446 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572669 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.659692 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047343 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320903 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841010 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840575 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.909720 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384520 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834881 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838205 Mulliken charges: 1 1 C -0.061873 2 C -0.422791 3 C 0.161614 4 C -0.269535 5 H 0.154421 6 H 0.169342 7 H 0.149269 8 H 0.181517 9 S 1.187554 10 O -0.572669 11 O -0.659692 12 C -0.047343 13 C -0.320903 14 H 0.158990 15 H 0.159425 16 C 0.090280 17 C -0.384520 18 H 0.165119 19 H 0.161795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092549 2 C -0.241275 3 C 0.310883 4 C -0.100193 9 S 1.187554 10 O -0.572669 11 O -0.659692 12 C -0.047343 13 C -0.002487 16 C 0.090280 17 C -0.057607 APT charges: 1 1 C 0.005542 2 C -0.587253 3 C 0.368025 4 C -0.388025 5 H 0.172483 6 H 0.204306 7 H 0.105434 8 H 0.174006 9 S 1.476035 10 O -0.777403 11 O -0.775193 12 C -0.057567 13 C -0.411350 14 H 0.206558 15 H 0.174688 16 C 0.227652 17 C -0.514705 18 H 0.186249 19 H 0.210532 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.178025 2 C -0.413247 3 C 0.473459 4 C -0.183719 9 S 1.476035 10 O -0.777403 11 O -0.775193 12 C -0.057567 13 C -0.030104 16 C 0.227652 17 C -0.117924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6525 Y= 1.1064 Z= 0.5395 Tot= 3.8544 N-N= 3.512294105623D+02 E-N=-6.304278014792D+02 KE=-3.450329455735D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174885 -0.999062 2 O -1.113988 -0.984250 3 O -1.041067 -0.953510 4 O -1.010456 -0.991879 5 O -0.992902 -0.953283 6 O -0.904350 -0.877137 7 O -0.867340 -0.847468 8 O -0.801806 -0.734032 9 O -0.784267 -0.744188 10 O -0.712851 -0.711312 11 O -0.646225 -0.615757 12 O -0.640475 -0.560390 13 O -0.612957 -0.600411 14 O -0.600785 -0.537761 15 O -0.560651 -0.515047 16 O -0.549679 -0.451249 17 O -0.531200 -0.498847 18 O -0.525229 -0.499988 19 O -0.509972 -0.482476 20 O -0.484389 -0.402272 21 O -0.477753 -0.416990 22 O -0.474125 -0.394260 23 O -0.455976 -0.424285 24 O -0.436552 -0.417012 25 O -0.410846 -0.334193 26 O -0.400323 -0.294579 27 O -0.386294 -0.372316 28 O -0.366310 -0.359529 29 O -0.324298 -0.278163 30 V -0.011763 -0.278076 31 V -0.002857 -0.160123 32 V 0.013800 -0.209683 33 V 0.030791 -0.194465 34 V 0.046255 -0.140849 35 V 0.055599 -0.241853 36 V 0.111777 -0.209731 37 V 0.114538 -0.160727 38 V 0.126667 -0.216871 39 V 0.131004 -0.218814 40 V 0.135353 -0.214635 41 V 0.146403 -0.230533 42 V 0.184436 -0.243473 43 V 0.188418 -0.243341 44 V 0.194571 -0.178992 45 V 0.198125 -0.200505 46 V 0.202713 -0.149796 47 V 0.205102 -0.166276 48 V 0.205837 -0.227230 49 V 0.209086 -0.166930 50 V 0.211295 -0.216807 51 V 0.213849 -0.220388 52 V 0.215915 -0.261175 53 V 0.217653 -0.247148 54 V 0.226285 -0.246885 55 V 0.226975 -0.128913 56 V 0.231315 -0.117400 57 V 0.265888 -0.035431 Total kinetic energy from orbitals=-3.450329455735D+01 Exact polarizability: 118.166 -7.088 107.584 -5.889 8.024 57.166 Approx polarizability: 88.086 -8.843 85.162 -7.806 8.355 44.213 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 --- -3.0230 -1.9100 -0.2357 0.0808 0.1511 1.2569 Low frequencies --- 61.6070 114.7051 173.0629 Diagonal vibrational polarizability: 21.1094730 26.0870525 22.2687633 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 -- 61.6069 114.7050 173.0629 Red. masses -- 3.9466 6.6730 5.4345 Frc consts -- 0.0088 0.0517 0.0959 IR Inten -- 0.3085 3.4324 5.5236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 0.03 -0.16 0.10 0.13 -0.01 -0.06 2 6 -0.02 0.02 -0.03 -0.02 -0.11 0.15 -0.02 -0.03 -0.13 3 6 0.01 -0.01 0.09 0.03 -0.06 0.04 0.03 0.00 -0.10 4 6 0.02 0.06 0.09 0.09 -0.13 0.07 0.20 0.00 -0.03 5 1 -0.04 0.11 0.00 0.03 -0.21 0.12 0.20 0.01 -0.03 6 1 0.04 0.09 0.14 0.15 -0.15 0.05 0.35 0.03 0.03 7 1 0.03 -0.02 0.16 0.07 -0.03 0.00 0.06 0.01 -0.12 8 1 -0.06 0.03 -0.10 -0.04 -0.14 0.22 -0.06 -0.03 -0.14 9 16 0.03 -0.05 -0.04 0.11 0.03 0.02 -0.10 -0.08 -0.04 10 8 -0.02 -0.10 0.09 -0.06 -0.10 0.13 -0.15 -0.12 0.05 11 8 0.00 0.02 -0.10 -0.01 0.31 -0.26 -0.10 0.25 0.06 12 6 -0.03 0.02 -0.04 -0.02 0.00 0.01 0.01 0.03 -0.10 13 6 -0.10 0.06 -0.30 -0.02 0.08 -0.05 0.10 0.02 0.21 14 1 -0.13 0.07 -0.38 0.03 0.10 -0.09 0.17 0.02 0.30 15 1 -0.13 0.08 -0.45 -0.06 0.12 -0.08 0.12 0.03 0.37 16 6 0.01 0.01 0.05 -0.07 -0.02 0.03 -0.01 0.02 -0.09 17 6 0.09 -0.01 0.26 -0.22 0.05 -0.19 0.06 0.01 0.18 18 1 0.12 -0.02 0.36 -0.28 0.13 -0.36 0.11 0.03 0.30 19 1 0.11 -0.03 0.34 -0.28 0.03 -0.22 0.06 -0.02 0.28 4 5 6 A A A Frequencies -- 217.0985 288.3692 300.3852 Red. masses -- 6.8078 8.1313 3.0427 Frc consts -- 0.1890 0.3984 0.1618 IR Inten -- 19.7511 10.8155 1.9685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 2 6 0.00 -0.02 -0.05 0.03 0.04 0.03 0.03 0.03 0.03 3 6 0.07 -0.04 0.06 -0.14 -0.01 -0.10 -0.01 -0.01 -0.03 4 6 -0.18 -0.04 -0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 5 1 -0.47 -0.04 -0.23 0.21 0.03 0.08 -0.15 -0.06 -0.07 6 1 -0.36 -0.04 -0.10 -0.13 -0.01 -0.10 -0.19 -0.04 -0.10 7 1 0.13 -0.03 0.10 -0.01 0.00 -0.03 0.04 0.00 -0.03 8 1 -0.05 -0.02 -0.10 -0.07 0.01 0.03 0.05 0.03 0.06 9 16 0.03 -0.13 -0.05 0.21 0.03 -0.06 0.02 0.01 0.03 10 8 0.13 -0.05 -0.05 -0.23 -0.24 -0.03 -0.12 -0.09 0.07 11 8 0.11 0.29 0.34 0.29 -0.11 0.16 0.01 -0.05 -0.02 12 6 0.04 0.00 0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 13 6 0.03 0.10 -0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 14 1 0.08 0.13 -0.14 -0.23 -0.10 0.16 0.27 0.33 -0.01 15 1 -0.04 0.17 -0.15 -0.06 -0.15 0.23 -0.09 0.42 0.15 16 6 0.01 -0.01 0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 17 6 -0.06 0.03 -0.05 -0.12 0.19 0.07 0.19 -0.12 -0.08 18 1 -0.06 0.07 -0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 19 1 -0.13 0.02 -0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 7 8 9 A A A Frequencies -- 349.0870 362.3145 394.4072 Red. masses -- 3.9318 4.6251 2.7061 Frc consts -- 0.2823 0.3577 0.2480 IR Inten -- 8.5204 12.0401 5.3377 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 -0.05 0.00 0.00 0.07 0.08 0.02 2 6 -0.04 0.00 0.05 -0.11 -0.04 -0.08 0.08 -0.01 -0.04 3 6 -0.10 -0.04 0.00 -0.05 -0.07 0.03 -0.03 -0.05 0.02 4 6 -0.06 0.02 0.02 0.17 0.02 0.13 -0.16 0.03 -0.03 5 1 0.63 0.12 0.34 -0.03 0.04 -0.01 0.18 0.16 0.06 6 1 -0.05 0.02 0.02 0.51 0.10 0.30 -0.42 0.02 -0.08 7 1 -0.09 -0.05 0.06 -0.21 -0.10 0.01 -0.09 -0.08 0.08 8 1 -0.14 -0.01 -0.04 -0.05 -0.03 -0.05 0.18 0.04 -0.08 9 16 0.01 -0.09 -0.03 0.02 0.14 -0.11 0.00 0.02 0.05 10 8 0.11 0.04 -0.20 0.00 0.07 0.02 -0.02 -0.01 0.01 11 8 0.00 0.08 0.00 0.12 -0.04 0.12 -0.03 0.00 -0.04 12 6 -0.11 -0.02 0.05 -0.02 -0.13 -0.01 0.06 -0.12 -0.06 13 6 -0.09 0.12 0.03 0.05 0.11 0.00 0.13 0.07 -0.02 14 1 0.03 0.17 -0.01 0.29 0.20 -0.01 0.37 0.13 0.05 15 1 -0.18 0.23 0.05 -0.12 0.32 0.04 -0.03 0.26 -0.04 16 6 -0.07 0.01 0.03 -0.11 -0.16 -0.03 0.06 -0.11 -0.10 17 6 0.04 -0.08 -0.02 -0.11 -0.16 0.02 -0.12 0.03 0.07 18 1 0.04 -0.22 -0.03 -0.08 -0.15 0.10 -0.11 0.33 0.13 19 1 0.16 -0.03 -0.05 -0.14 -0.17 0.01 -0.37 -0.09 0.20 10 11 12 A A A Frequencies -- 445.7312 470.3602 529.7063 Red. masses -- 3.3105 3.8542 3.1549 Frc consts -- 0.3875 0.5024 0.5216 IR Inten -- 15.1078 4.3023 20.8844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 2 6 -0.04 0.03 0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 3 6 0.03 -0.02 0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.02 0.04 0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 5 1 -0.28 -0.06 -0.06 -0.21 0.00 0.03 -0.05 -0.03 0.17 6 1 0.06 0.05 0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 7 1 0.03 -0.04 0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 8 1 0.02 0.03 0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 9 16 0.06 -0.02 0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 10 8 0.12 0.03 -0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 11 8 0.02 0.03 -0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 12 6 -0.08 0.03 -0.21 0.05 -0.04 -0.05 0.07 0.04 -0.12 13 6 -0.02 -0.03 0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 14 1 0.08 -0.12 0.53 -0.02 0.06 -0.47 0.09 -0.04 0.06 15 1 -0.06 -0.01 -0.21 0.18 -0.08 0.47 0.14 -0.06 0.02 16 6 -0.14 0.01 -0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 17 6 0.00 -0.05 0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 18 1 -0.08 -0.09 -0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.59 19 1 0.24 -0.09 0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 13 14 15 A A A Frequencies -- 560.0232 609.4779 615.3649 Red. masses -- 2.6945 2.2246 1.5968 Frc consts -- 0.4979 0.4869 0.3563 IR Inten -- 8.0682 10.7317 7.0719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 0.09 0.03 -0.12 0.02 0.02 -0.05 2 6 0.15 -0.02 -0.01 -0.03 0.12 -0.01 -0.01 0.06 0.01 3 6 -0.11 -0.07 0.03 0.07 -0.09 0.00 0.03 -0.04 -0.03 4 6 0.07 -0.03 0.10 0.00 -0.02 -0.07 0.03 0.03 -0.06 5 1 -0.26 0.02 -0.17 0.12 -0.02 -0.08 0.09 -0.02 0.00 6 1 0.32 0.04 0.26 -0.22 0.02 -0.06 0.06 0.05 -0.01 7 1 -0.19 -0.08 0.00 0.00 -0.07 -0.11 0.07 -0.03 -0.03 8 1 0.17 -0.01 -0.02 -0.05 0.10 -0.01 -0.02 0.06 0.00 9 16 -0.01 -0.04 0.01 0.01 -0.03 -0.01 -0.02 0.04 0.00 10 8 0.00 0.06 -0.08 0.03 0.10 0.14 0.00 -0.09 -0.03 11 8 -0.03 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 0.01 12 6 -0.10 -0.07 0.01 -0.04 -0.02 0.01 0.03 -0.02 0.10 13 6 -0.08 0.05 0.03 -0.04 -0.01 0.01 0.00 -0.01 -0.01 14 1 0.08 0.13 -0.07 -0.15 0.06 -0.38 0.11 -0.10 0.48 15 1 -0.18 0.19 0.17 0.05 -0.07 0.40 -0.15 0.08 -0.60 16 6 0.16 0.02 0.03 -0.05 -0.02 0.03 0.01 -0.02 0.10 17 6 0.05 0.11 -0.01 -0.05 -0.04 0.01 -0.02 -0.01 0.00 18 1 -0.10 0.37 -0.36 -0.23 0.00 -0.44 -0.17 0.03 -0.39 19 1 0.00 0.01 0.34 0.13 -0.09 0.45 0.11 -0.05 0.29 16 17 18 A A A Frequencies -- 629.5733 699.5472 752.7707 Red. masses -- 2.6847 3.4345 4.6457 Frc consts -- 0.6270 0.9903 1.5511 IR Inten -- 58.2695 41.9180 4.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 4 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 5 1 -0.12 -0.09 -0.04 -0.30 -0.21 -0.08 -0.31 -0.19 -0.05 6 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 7 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 8 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 9 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 10 8 -0.12 0.20 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 11 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 12 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 13 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 14 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 15 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 16 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 17 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 18 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.06 0.06 19 1 -0.19 0.02 -0.33 -0.24 0.01 -0.33 0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.7417 841.0652 860.4056 Red. masses -- 2.2637 3.9878 1.9116 Frc consts -- 0.8962 1.6621 0.8338 IR Inten -- 11.3405 4.8850 7.3291 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 4 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 5 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 6 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 7 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 8 1 0.07 -0.07 -0.22 0.04 0.11 0.09 0.34 0.06 0.12 9 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 12 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 13 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 14 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 16 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 17 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 18 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 19 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 22 23 24 A A A Frequencies -- 930.0750 947.7902 965.4171 Red. masses -- 1.7857 1.5816 1.5880 Frc consts -- 0.9101 0.8371 0.8720 IR Inten -- 7.6665 4.3755 1.9472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 2 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 4 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 5 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 6 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 7 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 8 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 9 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 10 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 13 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 14 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 17 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 18 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.21 -0.01 19 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 25 26 27 A A A Frequencies -- 1026.8914 1030.2458 1041.7373 Red. masses -- 3.5345 1.3594 1.3570 Frc consts -- 2.1960 0.8501 0.8676 IR Inten -- 105.6393 34.8848 108.3545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 5 1 0.09 0.07 0.03 0.02 0.00 0.01 -0.01 -0.04 -0.01 6 1 0.13 0.27 0.45 0.01 0.00 0.01 0.00 -0.01 -0.04 7 1 0.52 0.07 -0.03 0.02 0.00 0.00 -0.05 -0.03 0.11 8 1 -0.17 -0.07 -0.11 -0.06 0.02 -0.10 0.03 -0.02 0.08 9 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 11 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 13 6 -0.03 -0.07 0.02 0.01 -0.01 0.05 0.04 -0.02 0.15 14 1 0.18 0.06 -0.15 -0.05 0.04 -0.20 -0.19 0.10 -0.62 15 1 -0.20 0.16 0.04 -0.06 0.04 -0.20 -0.15 0.10 -0.63 16 6 -0.03 0.01 0.00 0.02 -0.01 0.05 0.00 0.00 -0.01 17 6 0.03 -0.03 0.01 -0.06 0.02 -0.15 0.02 0.00 0.04 18 1 -0.01 0.10 -0.05 0.24 -0.09 0.61 -0.07 0.03 -0.19 19 1 -0.14 -0.06 -0.06 0.24 -0.08 0.60 -0.07 0.03 -0.19 28 29 30 A A A Frequencies -- 1069.4562 1076.8175 1086.2384 Red. masses -- 1.7421 4.1556 1.6232 Frc consts -- 1.1740 2.8390 1.1284 IR Inten -- 36.0176 178.6268 56.1300 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 0.07 0.07 0.02 -0.06 -0.05 -0.02 3 6 -0.03 0.05 0.13 0.00 0.04 0.06 -0.01 -0.01 -0.07 4 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 5 1 0.05 -0.33 0.00 0.09 -0.21 0.11 -0.07 0.27 -0.12 6 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 7 1 -0.24 -0.19 0.70 -0.15 -0.02 0.05 0.00 0.06 -0.26 8 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 9 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.07 -0.01 -0.02 10 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 11 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 12 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 13 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 14 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 15 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 16 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 17 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 18 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 19 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.3092 1146.6410 1192.3360 Red. masses -- 1.7675 1.1692 1.2256 Frc consts -- 1.2954 0.9057 1.0266 IR Inten -- 89.0583 1.9924 3.4411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.09 -0.03 -0.05 4 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 5 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 6 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 7 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.10 0.36 8 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.11 9 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 11 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.01 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 16 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.03 -0.02 -0.02 17 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 18 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 19 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.05 0.04 -0.02 34 35 36 A A A Frequencies -- 1198.2417 1230.0300 1262.9806 Red. masses -- 1.9601 2.0907 1.8209 Frc consts -- 1.6581 1.8637 1.7114 IR Inten -- 20.8144 8.1028 42.6117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.02 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.08 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 5 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 6 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 0.03 -0.22 0.56 0.19 0.23 -0.59 0.06 0.06 -0.02 8 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 9 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 11 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 13 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 16 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 17 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 18 1 0.00 0.11 0.01 0.00 0.00 0.00 0.04 0.30 0.04 19 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.3404 1313.7166 1330.6901 Red. masses -- 2.1600 2.4442 1.2088 Frc consts -- 2.1884 2.4853 1.2612 IR Inten -- 14.1195 7.1560 18.6572 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 -0.02 -0.09 0.08 0.01 0.01 -0.02 2 6 0.03 -0.10 0.02 0.10 0.04 -0.09 -0.05 -0.02 0.04 3 6 0.05 0.00 -0.08 0.01 0.08 0.04 0.02 0.01 -0.01 4 6 -0.07 0.03 0.16 0.04 -0.01 -0.09 -0.01 0.00 0.01 5 1 0.07 -0.63 0.14 0.00 0.13 0.00 0.00 0.04 -0.02 6 1 0.20 -0.29 -0.35 -0.15 0.25 0.32 0.01 -0.02 -0.02 7 1 0.10 0.00 0.00 0.12 0.11 -0.05 -0.07 -0.03 0.03 8 1 0.15 0.00 -0.06 0.12 0.03 -0.03 0.07 0.05 -0.06 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.07 0.00 -0.08 -0.17 -0.01 -0.03 0.01 0.01 13 6 0.00 0.01 0.00 0.00 0.03 0.01 -0.04 0.01 0.01 14 1 0.16 0.05 -0.03 0.35 0.13 -0.07 0.39 0.16 -0.08 15 1 0.16 -0.20 -0.09 0.39 -0.48 -0.18 0.24 -0.32 -0.12 16 6 -0.10 0.06 0.04 -0.15 0.10 0.07 0.07 0.01 -0.02 17 6 0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.02 0.05 0.00 18 1 0.02 0.29 0.03 0.00 0.25 0.03 0.01 -0.57 -0.08 19 1 0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 -0.17 0.16 40 41 42 A A A Frequencies -- 1350.2703 1734.2053 1790.5014 Red. masses -- 1.4388 8.5846 9.7863 Frc consts -- 1.5456 15.2114 18.4849 IR Inten -- 48.5731 12.6483 9.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 0.01 -0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 -0.01 0.02 0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 -0.04 0.01 -0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 0.15 0.06 -0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 8 1 0.16 0.06 -0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.11 -0.02 -0.01 -0.01 0.00 -0.23 0.00 0.07 13 6 0.07 0.00 -0.02 0.01 0.00 0.00 0.20 -0.04 -0.06 14 1 -0.51 -0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 1 -0.22 0.34 0.12 0.00 0.00 0.00 0.08 0.08 -0.01 16 6 -0.07 0.09 0.04 0.00 0.02 0.00 0.37 0.53 -0.08 17 6 0.05 0.04 -0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 18 1 0.02 -0.36 -0.05 0.00 0.01 0.00 -0.26 0.01 0.10 19 1 -0.47 -0.17 0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1804.9098 2706.4419 2720.0165 Red. masses -- 9.9165 1.0677 1.0705 Frc consts -- 19.0335 4.6079 4.6666 IR Inten -- 0.7677 56.4238 41.7379 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 0.00 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 6 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 8 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 15 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 16 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 18 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 19 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 46 47 48 A A A Frequencies -- 2723.8296 2729.0318 2756.3536 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7833 4.7978 4.8029 IR Inten -- 85.9442 70.6661 107.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 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 -0.03 0.01 5 1 -0.01 0.00 0.01 0.02 -0.01 -0.04 -0.38 0.22 0.79 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 7 1 0.02 -0.10 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 0.03 -0.09 -0.03 -0.08 0.25 0.09 -0.03 0.09 0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.22 -0.61 -0.16 0.05 -0.13 -0.04 0.00 0.01 0.00 15 1 -0.56 -0.43 0.07 -0.11 -0.08 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.01 0.06 -0.04 -0.03 0.00 0.00 0.00 18 1 0.13 0.01 -0.05 -0.64 -0.05 0.25 -0.02 0.00 0.01 19 1 0.03 -0.11 -0.03 -0.17 0.59 0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.2399 2781.3138 2789.8224 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8983 4.8101 4.8373 IR Inten -- 153.6027 176.5030 145.2597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 6 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 7 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 8 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.24 0.21 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 18 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 19 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1083.689221841.477752089.23520 X 0.99940 0.01032 -0.03310 Y -0.01007 0.99992 0.00780 Z 0.03318 -0.00746 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66537 0.98005 0.86383 Zero-point vibrational energy 353082.0 (Joules/Mol) 84.38861 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.64 165.03 249.00 312.36 414.90 (Kelvin) 432.19 502.26 521.29 567.46 641.31 676.74 762.13 805.75 876.90 885.37 905.81 1006.49 1083.07 1179.42 1210.10 1237.93 1338.17 1363.66 1389.02 1477.47 1482.29 1498.83 1538.71 1549.30 1562.85 1604.68 1649.76 1715.50 1724.00 1769.74 1817.15 1886.72 1890.14 1914.56 1942.74 2495.13 2576.13 2596.86 3893.96 3913.49 3918.98 3926.46 3965.77 3990.07 4001.69 4013.93 Zero-point correction= 0.134482 (Hartree/Particle) Thermal correction to Energy= 0.144076 Thermal correction to Enthalpy= 0.145021 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100394 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.983 95.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.021 24.315 Vibration 1 0.597 1.973 4.405 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.484 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.968 1.012 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138944D-45 -45.857162 -105.590017 Total V=0 0.100011D+17 16.000048 36.841472 Vib (Bot) 0.222049D-59 -59.653552 -137.357379 Vib (Bot) 1 0.335131D+01 0.525215 1.209351 Vib (Bot) 2 0.178373D+01 0.251329 0.578707 Vib (Bot) 3 0.116329D+01 0.065689 0.151255 Vib (Bot) 4 0.912226D+00 -0.039898 -0.091867 Vib (Bot) 5 0.663743D+00 -0.178000 -0.409860 Vib (Bot) 6 0.632972D+00 -0.198615 -0.457329 Vib (Bot) 7 0.528833D+00 -0.276681 -0.637082 Vib (Bot) 8 0.505107D+00 -0.296617 -0.682985 Vib (Bot) 9 0.453752D+00 -0.343182 -0.790205 Vib (Bot) 10 0.386062D+00 -0.413343 -0.951757 Vib (Bot) 11 0.358498D+00 -0.445514 -1.025833 Vib (Bot) 12 0.302003D+00 -0.519989 -1.197319 Vib (Bot) 13 0.277522D+00 -0.556702 -1.281854 Vib (Bot) 14 0.242605D+00 -0.615100 -1.416321 Vib (Bot) 15 0.238810D+00 -0.621947 -1.432085 Vib (V=0) 0.159830D+03 2.203658 5.074111 Vib (V=0) 1 0.388840D+01 0.589771 1.357999 Vib (V=0) 2 0.235248D+01 0.371527 0.855472 Vib (V=0) 3 0.176620D+01 0.247039 0.568828 Vib (V=0) 4 0.154027D+01 0.187596 0.431956 Vib (V=0) 5 0.133100D+01 0.124177 0.285928 Vib (V=0) 6 0.130663D+01 0.116153 0.267452 Vib (V=0) 7 0.122778D+01 0.089121 0.205208 Vib (V=0) 8 0.121073D+01 0.083046 0.191221 Vib (V=0) 9 0.117520D+01 0.070111 0.161436 Vib (V=0) 10 0.113170D+01 0.053731 0.123720 Vib (V=0) 11 0.111524D+01 0.047368 0.109070 Vib (V=0) 12 0.108413D+01 0.035081 0.080776 Vib (V=0) 13 0.107186D+01 0.030136 0.069391 Vib (V=0) 14 0.105575D+01 0.023561 0.054251 Vib (V=0) 15 0.105410D+01 0.022883 0.052690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730930D+06 5.863876 13.502073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034996 -0.000013593 0.000020887 2 6 -0.000029331 0.000024222 -0.000012665 3 6 0.000061543 -0.000046057 -0.000078961 4 6 -0.000018713 0.000025580 0.000039356 5 1 -0.000003967 0.000015035 -0.000040388 6 1 0.000019906 -0.000017885 -0.000007710 7 1 -0.000008478 0.000004121 0.000029062 8 1 0.000008482 0.000002787 0.000006633 9 16 0.000147177 -0.000188464 -0.000049295 10 8 -0.000113552 0.000147710 0.000035500 11 8 -0.000049786 0.000052548 0.000051097 12 6 -0.000082775 0.000098623 0.000017982 13 6 -0.000000301 -0.000047324 -0.000007130 14 1 -0.000008740 0.000003865 0.000001956 15 1 0.000014531 0.000001997 0.000007300 16 6 0.000090168 -0.000079715 -0.000053142 17 6 -0.000071378 0.000034580 0.000047403 18 1 0.000014770 0.000002191 0.000002113 19 1 -0.000004553 -0.000020220 -0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188464 RMS 0.000054844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138355 RMS 0.000024196 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01398 Eigenvalues --- 0.01811 0.01991 0.02063 0.02279 0.02925 Eigenvalues --- 0.03436 0.03845 0.04408 0.04494 0.04931 Eigenvalues --- 0.05569 0.05669 0.08165 0.08477 0.08557 Eigenvalues --- 0.08653 0.09529 0.09726 0.09956 0.10557 Eigenvalues --- 0.10640 0.10685 0.13682 0.14407 0.14874 Eigenvalues --- 0.15879 0.16371 0.19905 0.25076 0.25900 Eigenvalues --- 0.26169 0.26822 0.26905 0.27139 0.27824 Eigenvalues --- 0.28046 0.28218 0.30537 0.32662 0.34449 Eigenvalues --- 0.36104 0.43416 0.48661 0.64700 0.77154 Eigenvalues --- 0.78144 Angle between quadratic step and forces= 49.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070263 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82304 -0.00002 0.00000 -0.00006 -0.00006 2.82298 R2 2.53825 0.00000 0.00000 -0.00002 -0.00002 2.53823 R3 2.04815 -0.00001 0.00000 -0.00004 -0.00004 2.04811 R4 2.08742 0.00000 0.00000 0.00004 0.00004 2.08746 R5 3.55484 0.00001 0.00000 -0.00041 -0.00041 3.55444 R6 2.84722 -0.00001 0.00000 0.00007 0.00007 2.84728 R7 2.84928 -0.00002 0.00000 0.00009 0.00009 2.84936 R8 2.09371 0.00001 0.00000 0.00012 0.00012 2.09383 R9 2.73399 0.00000 0.00000 -0.00025 -0.00025 2.73373 R10 2.89154 -0.00003 0.00000 -0.00019 -0.00019 2.89135 R11 2.04086 -0.00002 0.00000 -0.00009 -0.00009 2.04077 R12 3.20539 0.00014 0.00000 0.00132 0.00132 3.20672 R13 2.75184 0.00004 0.00000 0.00010 0.00010 2.75194 R14 2.51885 -0.00003 0.00000 -0.00004 -0.00004 2.51880 R15 2.80668 0.00007 0.00000 0.00024 0.00024 2.80692 R16 2.04355 0.00001 0.00000 0.00004 0.00004 2.04359 R17 2.04388 0.00000 0.00000 0.00001 0.00001 2.04388 R18 2.52459 -0.00007 0.00000 -0.00014 -0.00014 2.52445 R19 2.04230 0.00001 0.00000 0.00003 0.00003 2.04233 R20 2.04043 0.00002 0.00000 0.00009 0.00009 2.04051 A1 2.02700 0.00002 0.00000 -0.00001 -0.00001 2.02699 A2 2.06969 0.00000 0.00000 0.00014 0.00014 2.06983 A3 2.18577 -0.00002 0.00000 -0.00009 -0.00009 2.18568 A4 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A5 1.82026 0.00001 0.00000 0.00053 0.00053 1.82079 A6 1.94088 -0.00001 0.00000 -0.00024 -0.00024 1.94064 A7 1.92670 -0.00001 0.00000 -0.00016 -0.00016 1.92654 A8 1.98310 0.00000 0.00000 -0.00006 -0.00006 1.98305 A9 1.79844 0.00001 0.00000 -0.00005 -0.00005 1.79839 A10 2.00678 0.00000 0.00000 -0.00024 -0.00024 2.00654 A11 1.90233 0.00001 0.00000 0.00002 0.00002 1.90235 A12 1.89166 -0.00001 0.00000 -0.00002 -0.00002 1.89165 A13 1.80316 -0.00002 0.00000 -0.00029 -0.00029 1.80287 A14 1.99780 0.00002 0.00000 0.00015 0.00015 1.99794 A15 1.85214 0.00002 0.00000 0.00042 0.00042 1.85256 A16 2.00909 0.00001 0.00000 0.00000 0.00000 2.00909 A17 2.19477 -0.00002 0.00000 -0.00009 -0.00009 2.19467 A18 2.07892 0.00001 0.00000 0.00010 0.00010 2.07902 A19 1.68737 -0.00001 0.00000 0.00012 0.00012 1.68749 A20 1.86041 0.00005 0.00000 0.00090 0.00090 1.86131 A21 1.94950 -0.00007 0.00000 -0.00214 -0.00214 1.94736 A22 2.04407 -0.00003 0.00000 -0.00053 -0.00053 2.04353 A23 2.13629 0.00003 0.00000 0.00026 0.00026 2.13655 A24 1.95358 0.00001 0.00000 0.00007 0.00007 1.95365 A25 2.19329 -0.00004 0.00000 -0.00033 -0.00033 2.19296 A26 2.15410 -0.00001 0.00000 -0.00007 -0.00007 2.15403 A27 2.15693 0.00000 0.00000 0.00003 0.00003 2.15696 A28 1.97215 0.00001 0.00000 0.00004 0.00004 1.97219 A29 1.96592 -0.00001 0.00000 -0.00013 -0.00013 1.96578 A30 2.13837 -0.00001 0.00000 -0.00002 -0.00002 2.13835 A31 2.17882 0.00002 0.00000 0.00016 0.00016 2.17898 A32 2.15415 0.00001 0.00000 0.00011 0.00011 2.15426 A33 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A34 1.97017 0.00000 0.00000 -0.00010 -0.00010 1.97007 D1 3.13933 -0.00001 0.00000 -0.00032 -0.00032 3.13901 D2 1.04292 0.00000 0.00000 -0.00048 -0.00048 1.04244 D3 -0.88401 -0.00001 0.00000 -0.00058 -0.00058 -0.88459 D4 0.03650 -0.00001 0.00000 -0.00119 -0.00119 0.03532 D5 -2.05991 -0.00001 0.00000 -0.00135 -0.00135 -2.06125 D6 2.29636 -0.00002 0.00000 -0.00145 -0.00145 2.29490 D7 0.00125 0.00001 0.00000 0.00042 0.00042 0.00167 D8 -3.10894 0.00000 0.00000 -0.00007 -0.00007 -3.10901 D9 3.10116 0.00002 0.00000 0.00136 0.00136 3.10252 D10 -0.00903 0.00001 0.00000 0.00087 0.00087 -0.00817 D11 -1.00853 0.00002 0.00000 0.00074 0.00074 -1.00780 D12 0.99936 -0.00004 0.00000 -0.00128 -0.00128 0.99809 D13 -3.13946 0.00002 0.00000 0.00047 0.00047 -3.13900 D14 -1.13157 -0.00004 0.00000 -0.00154 -0.00154 -1.13311 D15 1.02026 0.00001 0.00000 0.00065 0.00065 1.02091 D16 3.02816 -0.00005 0.00000 -0.00136 -0.00136 3.02680 D17 0.78852 0.00000 0.00000 0.00052 0.00052 0.78904 D18 -2.36565 0.00001 0.00000 0.00097 0.00097 -2.36468 D19 3.04597 -0.00001 0.00000 0.00030 0.00030 3.04627 D20 -0.10820 0.00000 0.00000 0.00075 0.00075 -0.10745 D21 -1.15237 -0.00001 0.00000 0.00004 0.00004 -1.15233 D22 1.97664 0.00000 0.00000 0.00049 0.00049 1.97713 D23 -3.10933 0.00001 0.00000 -0.00020 -0.00020 -3.10953 D24 0.00309 0.00002 0.00000 0.00026 0.00026 0.00335 D25 -1.09509 -0.00002 0.00000 -0.00069 -0.00069 -1.09579 D26 2.01733 -0.00001 0.00000 -0.00024 -0.00024 2.01709 D27 0.91338 0.00000 0.00000 -0.00019 -0.00019 0.91319 D28 -2.25738 0.00001 0.00000 0.00026 0.00026 -2.25712 D29 0.92399 0.00000 0.00000 0.00092 0.00092 0.92492 D30 3.06572 -0.00001 0.00000 0.00049 0.00049 3.06622 D31 -1.10986 0.00001 0.00000 0.00071 0.00071 -1.10916 D32 2.18680 0.00000 0.00000 0.00010 0.00010 2.18690 D33 -0.94730 0.00000 0.00000 0.00018 0.00018 -0.94712 D34 -0.07867 0.00000 0.00000 0.00032 0.00032 -0.07835 D35 3.07042 0.00000 0.00000 0.00040 0.00040 3.07082 D36 -2.05537 0.00001 0.00000 0.00034 0.00034 -2.05503 D37 1.09372 0.00001 0.00000 0.00042 0.00042 1.09414 D38 0.06928 -0.00001 0.00000 -0.00100 -0.00100 0.06828 D39 -1.86556 -0.00005 0.00000 -0.00147 -0.00147 -1.86703 D40 0.01085 0.00000 0.00000 -0.00034 -0.00034 0.01050 D41 -3.13129 -0.00001 0.00000 -0.00058 -0.00058 -3.13187 D42 -3.13930 -0.00001 0.00000 -0.00044 -0.00044 -3.13974 D43 0.00174 -0.00002 0.00000 -0.00067 -0.00067 0.00107 D44 0.10913 0.00000 0.00000 -0.00034 -0.00034 0.10879 D45 -3.01954 -0.00001 0.00000 -0.00081 -0.00081 -3.02035 D46 -3.02468 0.00001 0.00000 -0.00026 -0.00026 -3.02493 D47 0.12984 0.00000 0.00000 -0.00072 -0.00072 0.12912 D48 -3.13023 0.00000 0.00000 0.00033 0.00033 -3.12989 D49 0.01919 0.00001 0.00000 0.00035 0.00035 0.01953 D50 -0.00278 0.00002 0.00000 0.00084 0.00084 -0.00194 D51 -3.13656 0.00002 0.00000 0.00086 0.00086 -3.13570 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:29:21 2018.