Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8404. 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 01-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_TS (2)_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6562 0.73005 -0.64516 C -0.65608 -0.72979 -0.64531 C -1.80165 -1.41361 -0.05898 C -2.85289 -0.72417 0.44635 C -2.85297 0.72382 0.44658 C -1.80185 1.41355 -0.0586 C 0.48497 1.41347 -0.99056 C 0.48525 -1.41294 -0.99084 H -1.78388 -2.50336 -0.05938 H -3.71963 -1.23212 0.86804 H -3.71973 1.23154 0.86853 H -1.78419 2.5033 -0.05862 H 1.1775 1.09266 -1.76299 H 1.17755 -1.09195 -1.76341 S 1.81088 -0.00008 0.37042 O 1.42221 -0.00026 1.74028 O 3.12576 0.00006 -0.18072 H 0.60172 -2.46531 -0.75839 H 0.60126 2.46582 -0.75796 Add virtual bond connecting atoms S15 and C7 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.815 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3806 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9778 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8138 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1554 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3549 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1928 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.779 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3333 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1526 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.363 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1912 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7792 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3183 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2806 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9894 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5857 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1057 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9917 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5892 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1065 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.282 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.3017 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 84.4291 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.3071 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 84.4292 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5818 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0044 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7312 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7364 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4514 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5295 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0143 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9666 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8272 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4386 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9587 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7985 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9356 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4155 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4467 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5392 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0129 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.973 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8463 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4474 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9544 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7758 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9304 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4235 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4884 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8007 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5398 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.171 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.004 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7156 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7257 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0061 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4849 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5382 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8065 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1704 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3981 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.161 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5543 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6307 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.4564 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7806 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) 66.504 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) -81.3109 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.3978 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1593 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5501 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6295 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4538 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7847 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) -66.5059 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) 81.3145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656195 0.730047 -0.645157 2 6 0 -0.656075 -0.729792 -0.645306 3 6 0 -1.801651 -1.413609 -0.058980 4 6 0 -2.852889 -0.724165 0.446346 5 6 0 -2.852972 0.723818 0.446579 6 6 0 -1.801851 1.413546 -0.058597 7 6 0 0.484974 1.413467 -0.990560 8 6 0 0.485247 -1.412943 -0.990843 9 1 0 -1.783881 -2.503356 -0.059379 10 1 0 -3.719631 -1.232120 0.868037 11 1 0 -3.719728 1.231537 0.868526 12 1 0 -1.784193 2.503295 -0.058624 13 1 0 1.177501 1.092659 -1.762985 14 1 0 1.177547 -1.091954 -1.763411 15 16 0 1.810882 -0.000075 0.370424 16 8 0 1.422207 -0.000262 1.740283 17 8 0 3.125764 0.000064 -0.180718 18 1 0 0.601723 -2.465307 -0.758387 19 1 0 0.601258 2.465816 -0.757960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457302 0.000000 4 C 2.851592 2.453106 1.354913 0.000000 5 C 2.453111 2.851588 2.435048 1.447983 0.000000 6 C 1.457310 2.500186 2.827155 2.435048 1.354911 7 C 1.374275 2.452499 3.753512 4.216100 3.699036 8 C 2.452508 1.374302 2.469468 3.699065 4.216116 9 H 3.474148 2.181923 1.089892 2.136365 3.437092 10 H 3.940114 3.453681 2.137977 1.089534 2.180463 11 H 3.453688 3.940110 3.396481 2.180462 1.089534 12 H 2.181928 3.474147 3.916943 3.437092 2.136365 13 H 2.177950 2.816476 4.249748 4.942270 4.611174 14 H 2.816521 2.177955 3.447342 4.611151 4.942284 15 S 2.766035 2.765876 3.902930 4.720257 4.720313 16 O 3.247065 3.246922 3.953246 4.524904 4.524944 17 O 3.879664 3.879541 5.127642 6.054916 6.054965 18 H 3.435908 2.146359 2.715041 4.051827 4.853594 19 H 2.146347 3.435911 4.616544 4.853603 4.051811 6 7 8 9 10 6 C 0.000000 7 C 2.469438 0.000000 8 C 3.753524 2.826410 0.000000 9 H 3.916943 4.621288 2.684319 0.000000 10 H 3.396480 5.303981 4.600992 2.494648 0.000000 11 H 2.137975 4.600958 5.303993 4.307892 2.463657 12 H 1.089892 2.684278 4.621289 5.006651 4.307893 13 H 3.447382 1.085888 2.711726 4.960179 6.025676 14 H 4.249792 2.711843 1.085898 3.696733 5.561162 15 S 3.903104 2.368208 2.367816 4.401530 5.687893 16 O 3.953400 3.214738 3.214438 4.447838 5.358804 17 O 5.127790 3.102793 3.102454 5.512390 7.034031 18 H 4.616533 3.887470 1.084008 2.486195 4.779132 19 H 2.715016 1.084003 3.887475 5.556039 5.915123 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561204 3.696806 0.000000 14 H 6.025695 4.960244 2.184613 0.000000 15 S 5.687936 4.401762 2.479248 2.479227 0.000000 16 O 5.358804 4.448018 3.677940 3.677978 1.423932 17 O 7.034074 5.512599 2.737346 2.737329 1.425718 18 H 5.915103 5.556012 3.741639 1.796593 2.968779 19 H 4.779103 2.486132 1.796578 3.741760 2.969353 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604579 3.575268 0.000000 19 H 3.605096 3.575790 4.931123 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 -0.656195 0.730047 -0.645157 2 6 0 -0.656075 -0.729792 -0.645306 3 6 0 -1.801651 -1.413609 -0.058980 4 6 0 -2.852889 -0.724165 0.446346 5 6 0 -2.852972 0.723818 0.446579 6 6 0 -1.801851 1.413546 -0.058597 7 6 0 0.484974 1.413467 -0.990560 8 6 0 0.485247 -1.412943 -0.990843 9 1 0 -1.783881 -2.503356 -0.059379 10 1 0 -3.719631 -1.232120 0.868037 11 1 0 -3.719728 1.231537 0.868526 12 1 0 -1.784193 2.503295 -0.058624 13 1 0 1.177501 1.092659 -1.762985 14 1 0 1.177547 -1.091954 -1.763411 15 16 0 1.810882 -0.000075 0.370424 16 8 0 1.422207 -0.000262 1.740283 17 8 0 3.125764 0.000064 -0.180718 18 1 0 0.601723 -2.465307 -0.758387 19 1 0 0.601258 2.465816 -0.757960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053320 0.7010715 0.6545893 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.240028880531 1.379588934703 -1.219170321878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239802203648 -1.379106973410 -1.219451891072 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 -3.404627150331 -2.671333757597 -0.111456326482 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 -5.391179028189 -1.368473348644 0.843471421345 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391335785938 1.367817966435 0.843911727534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.405004920772 2.671214927634 -0.110732561373 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 C7 Shell 7 SP 6 bf 25 - 28 0.916468043060 2.671065497888 -1.871887397355 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 C8 Shell 8 SP 6 bf 29 - 32 0.916983763554 -2.670075341378 -1.872422189851 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 H9 Shell 9 S 6 bf 33 - 33 -3.371046784322 -4.730657142829 -0.112210327209 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 H10 Shell 10 S 6 bf 34 - 34 -7.029084067463 -2.328369132888 1.640351924048 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 H11 Shell 11 S 6 bf 35 - 35 -7.029267218584 2.327267882484 1.641276000127 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 H12 Shell 12 S 6 bf 36 - 36 -3.371636069344 4.730542090128 -0.110783583978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225154392855 2.064826193835 -3.331559105549 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225241185195 -2.063494082510 -3.332364128882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.422070953071 -0.000141841416 0.699999633884 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.687581648360 -0.000495196173 3.288657984553 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.906837830140 0.000120749225 -0.341507806447 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.137091439546 -4.658755100687 -1.433144011905 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 1.136213021757 4.659716896915 -1.432337098846 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 337.7089533692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174456081E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00028 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25027 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 9 3 C 1S 0.01806 0.32675 -0.04893 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00812 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04775 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01414 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06356 0.00331 24 1PZ -0.00276 -0.00816 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05038 -0.31642 0.30271 30 1PX 0.00851 -0.08853 -0.00024 0.05478 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00669 -0.00869 0.03426 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09383 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15146 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00002 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 49 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 50 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 51 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15822 -0.57018 0.08785 -0.00002 53 1PX -0.22781 0.04859 0.17944 -0.00867 0.00000 54 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 55 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 56 18 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 57 19 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02973 2 1PX -0.15856 0.21371 0.04186 0.13362 -0.03342 3 1PY -0.08668 0.07077 -0.31043 -0.12596 -0.04768 4 1PZ 0.05864 -0.08260 -0.03368 -0.06282 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02934 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03370 7 1PY -0.08665 -0.07069 0.31043 -0.12611 0.04744 8 1PZ -0.05865 -0.08260 -0.03361 0.06266 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03976 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01062 11 1PY -0.01296 -0.01756 0.19787 -0.01172 0.01228 12 1PZ -0.07692 0.07986 -0.01351 -0.13106 0.01543 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03407 14 1PX -0.06409 -0.15314 -0.10915 0.06750 0.05684 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03109 16 1PZ 0.03187 0.07640 0.05059 -0.03380 -0.02286 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03361 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03139 20 1PZ -0.03181 0.07637 0.05053 0.03391 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03950 22 1PX -0.16704 -0.14966 0.01808 -0.26164 -0.01111 23 1PY -0.01301 0.01752 -0.19786 -0.01174 -0.01231 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01568 25 7 C 1S -0.35978 0.28081 -0.16837 0.24350 -0.08807 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07013 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05492 28 1PZ -0.00223 -0.04933 0.01179 -0.08766 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24330 -0.08859 30 1PX -0.03076 0.10642 -0.06146 -0.20063 0.06977 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05508 32 1PZ 0.00222 -0.04933 0.01184 0.08757 0.04792 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18817 0.05354 -0.19396 -0.04018 35 11 H 1S 0.13798 0.18814 0.05355 0.19405 -0.03980 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00916 37 13 H 1S -0.14827 0.19274 -0.08303 0.20668 -0.02065 38 14 H 1S 0.14830 0.19271 -0.08305 -0.20660 -0.02109 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00050 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00008 -0.06771 41 1PY -0.06997 -0.00001 0.00002 0.09163 0.00009 42 1PZ -0.00004 -0.07203 0.00410 0.00009 -0.05750 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29 8 C 1S 1.13338 30 1PX 1.05871 31 1PY 1.13174 32 1PZ 1.08881 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82429 39 15 S 1S 1.80177 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80749 43 1D 0 0.10739 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87481 49 1PX 1.66815 50 1PY 1.63617 51 1PZ 1.46477 52 17 O 1S 1.87419 53 1PX 1.51521 54 1PY 1.64441 55 1PZ 1.63907 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172177 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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0.000000 7 C 4.412646 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412644 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659575 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172177 7 C -0.412646 8 C -0.412644 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340425 16 O -0.643908 17 O -0.672884 18 H 0.165884 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024711 5 C 0.024715 6 C -0.016689 7 C -0.071060 8 C -0.071050 15 S 1.340425 16 O -0.643908 17 O -0.672884 APT charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172177 7 C -0.412646 8 C -0.412644 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340425 16 O -0.643908 17 O -0.672884 18 H 0.165884 19 H 0.165885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024711 5 C 0.024715 6 C -0.016689 7 C -0.071060 8 C -0.071050 15 S 1.340425 16 O -0.643908 17 O -0.672884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= 0.0000 Z= -1.9525 Tot= 3.7682 N-N= 3.377089533692D+02 E-N=-6.035168293688D+02 KE=-3.434118768501D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101035 3 O -1.091791 -0.871255 4 O -1.031672 -1.024891 5 O -0.997329 -1.002862 6 O -0.910144 -0.910248 7 O -0.858973 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607865 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601198 -0.606864 14 O -0.554953 -0.472069 15 O -0.552545 -0.403022 16 O -0.541596 -0.426802 17 O -0.537173 -0.519978 18 O -0.532719 -0.426751 19 O -0.521924 -0.533827 20 O -0.512256 -0.481298 21 O -0.481914 -0.442143 22 O -0.466792 -0.448289 23 O -0.443620 -0.438846 24 O -0.435143 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381820 27 O -0.398901 -0.404878 28 O -0.329464 -0.303406 29 O -0.329418 -0.340864 30 V -0.054841 -0.293508 31 V -0.015587 -0.176835 32 V 0.016248 -0.263520 33 V 0.027783 -0.230583 34 V 0.046744 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037336 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195998 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222737 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230408 50 V 0.215100 -0.230319 51 V 0.215316 -0.232410 52 V 0.220596 -0.224942 53 V 0.289531 -0.077375 54 V 0.292938 -0.123732 55 V 0.301224 -0.085606 56 V 0.302109 -0.106762 57 V 0.337419 -0.036232 Total kinetic energy from orbitals=-3.434118768501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 0.005 83.335 -27.277 -0.001 56.608 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010630 0.000001169 0.000007760 2 6 0.000011077 -0.000006820 -0.000001079 3 6 -0.000002055 -0.000000745 -0.000000077 4 6 0.000000207 -0.000001664 -0.000001650 5 6 0.000000721 0.000001630 -0.000000192 6 6 -0.000002441 0.000000697 0.000002349 7 6 0.000001777 -0.000001094 -0.000008408 8 6 -0.000010688 -0.000000163 -0.000005713 9 1 0.000001239 0.000000099 0.000002205 10 1 0.000000308 -0.000000064 0.000000940 11 1 -0.000000840 0.000000050 -0.000001136 12 1 -0.000000107 -0.000000167 -0.000000245 13 1 -0.000002577 0.000002188 -0.000002510 14 1 -0.000001319 0.000000130 0.000001300 15 16 -0.000005337 0.000009040 0.000006547 16 8 -0.000002353 -0.000002041 -0.000001130 17 8 -0.000000095 -0.000001174 -0.000000884 18 1 0.000000038 0.000000331 -0.000000524 19 1 0.000001815 -0.000001401 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011077 RMS 0.000003749 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011935 RMS 0.000002281 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04102 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06615 0.07902 0.10307 Eigenvalues --- 0.10512 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30575 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52917 -0.52915 -0.29143 0.29139 -0.24288 D12 R20 R19 A29 R5 1 0.24287 -0.11444 -0.11444 0.10812 0.09884 RFO step: Lambda0=1.277201261D-11 Lambda=-1.36208224D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013834 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59700 0.00000 0.00000 0.00002 0.00002 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47527 -0.00001 0.00000 -0.00043 -0.00043 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 4.47452 0.00000 0.00000 0.00031 0.00031 4.47484 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 4.68510 0.00001 0.00000 0.00016 0.00016 4.68526 R20 4.68506 0.00000 0.00000 0.00021 0.00021 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A20 1.59444 -0.00001 0.00000 -0.00004 -0.00004 1.59440 A21 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97804 0.00000 0.00000 -0.00015 -0.00015 1.97789 A24 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A25 1.59459 -0.00001 0.00000 -0.00018 -0.00018 1.59440 A26 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97778 0.00000 0.00000 0.00011 0.00011 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18664 0.00000 0.00000 -0.00002 -0.00002 1.18662 A31 1.98244 0.00000 0.00000 -0.00003 -0.00003 1.98242 A32 1.86935 0.00000 0.00000 0.00006 0.00006 1.86940 A33 1.18668 0.00000 0.00000 -0.00006 -0.00006 1.18662 A34 1.98251 0.00000 0.00000 -0.00009 -0.00009 1.98242 A35 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A36 0.91249 0.00000 0.00000 -0.00006 -0.00006 0.91243 A37 2.43127 0.00000 0.00000 -0.00002 -0.00002 2.43125 A38 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A39 2.43137 0.00000 0.00000 -0.00011 -0.00011 2.43125 A40 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A41 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 D1 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D2 -2.96237 0.00000 0.00000 -0.00008 -0.00008 -2.96244 D3 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D6 3.13338 0.00000 0.00000 0.00002 0.00002 3.13341 D7 -2.98476 0.00000 0.00000 -0.00007 -0.00007 -2.98483 D8 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17392 D9 0.64276 0.00000 0.00000 0.00015 0.00015 0.64290 D10 -0.79305 0.00000 0.00000 -0.00017 -0.00017 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68429 0.00000 0.00000 0.00021 0.00021 -2.68408 D13 2.16308 0.00000 0.00000 -0.00011 -0.00011 2.16298 D14 0.09452 0.00000 0.00000 0.00011 0.00011 0.09463 D15 0.02525 0.00000 0.00000 0.00009 0.00009 0.02534 D16 -3.13355 0.00000 0.00000 0.00015 0.00015 -3.13341 D17 2.98474 0.00000 0.00000 0.00009 0.00009 2.98483 D18 -0.17406 0.00000 0.00000 0.00014 0.00014 -0.17392 D19 -0.64309 0.00000 0.00000 0.00019 0.00019 -0.64290 D20 0.79321 0.00000 0.00000 0.00002 0.00002 0.79322 D21 2.86154 0.00000 0.00000 0.00003 0.00003 2.86157 D22 2.68389 0.00000 0.00000 0.00019 0.00019 2.68408 D23 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16298 D24 -0.09466 0.00000 0.00000 0.00003 0.00003 -0.09463 D25 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D26 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D27 3.13356 0.00000 0.00000 -0.00008 -0.00008 3.13348 D28 -0.00298 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D29 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D30 -3.13663 0.00000 0.00000 -0.00007 -0.00007 -3.13670 D31 3.13680 0.00000 0.00000 -0.00011 -0.00011 3.13670 D32 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D33 0.02592 0.00000 0.00000 0.00009 0.00009 0.02600 D34 -3.13353 0.00000 0.00000 0.00005 0.00005 -3.13348 D35 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D36 0.00297 0.00000 0.00000 0.00004 0.00004 0.00302 D37 0.87961 0.00000 0.00000 0.00012 0.00012 0.87973 D38 1.34671 0.00000 0.00000 0.00008 0.00008 1.34680 D39 -1.02197 0.00000 0.00000 0.00021 0.00021 -1.02176 D40 2.68136 0.00000 0.00000 0.00015 0.00015 2.68151 D41 3.06229 0.00000 0.00000 0.00004 0.00004 3.06233 D42 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 D43 1.16071 0.00000 0.00000 0.00013 0.00013 1.16084 D44 -1.41914 0.00000 0.00000 0.00007 0.00007 -1.41907 D45 -0.87961 0.00000 0.00000 -0.00012 -0.00012 -0.87973 D46 -1.34668 0.00000 0.00000 -0.00011 -0.00011 -1.34680 D47 1.02189 0.00000 0.00000 -0.00014 -0.00014 1.02176 D48 -2.68134 0.00000 0.00000 -0.00017 -0.00017 -2.68151 D49 -3.06225 0.00000 0.00000 -0.00008 -0.00008 -3.06233 D50 2.75386 0.00000 0.00000 -0.00007 -0.00007 2.75379 D51 -1.16075 0.00000 0.00000 -0.00010 -0.00010 -1.16084 D52 1.41921 0.00000 0.00000 -0.00014 -0.00014 1.41907 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-6.804025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.815 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8138 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1554 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3549 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.779 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3333 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1526 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.363 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1912 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7792 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3183 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2806 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9894 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5857 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1057 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9917 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5892 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1065 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.282 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.3017 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4291 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3071 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4292 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7312 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7364 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4514 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5295 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0143 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9666 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8272 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4386 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7985 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9356 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4155 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4467 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5392 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0129 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.973 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8463 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4474 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9544 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7758 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9304 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4235 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4884 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8007 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5398 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.171 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7156 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7257 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0061 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4849 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5382 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8065 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1704 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3981 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.161 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5543 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6307 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4564 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7806 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) 66.504 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) -81.3109 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.3978 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1593 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5501 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6295 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4538 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7847 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) -66.5059 -DE/DX = 0.0 ! ! D52 D(18,8,15,17) 81.3145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656195 0.730047 -0.645157 2 6 0 -0.656075 -0.729792 -0.645306 3 6 0 -1.801651 -1.413609 -0.058980 4 6 0 -2.852889 -0.724165 0.446346 5 6 0 -2.852972 0.723818 0.446579 6 6 0 -1.801851 1.413546 -0.058597 7 6 0 0.484974 1.413467 -0.990560 8 6 0 0.485247 -1.412943 -0.990843 9 1 0 -1.783881 -2.503356 -0.059379 10 1 0 -3.719631 -1.232120 0.868037 11 1 0 -3.719728 1.231537 0.868526 12 1 0 -1.784193 2.503295 -0.058624 13 1 0 1.177501 1.092659 -1.762985 14 1 0 1.177547 -1.091954 -1.763411 15 16 0 1.810882 -0.000075 0.370424 16 8 0 1.422207 -0.000262 1.740283 17 8 0 3.125764 0.000064 -0.180718 18 1 0 0.601723 -2.465307 -0.758387 19 1 0 0.601258 2.465816 -0.757960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457302 0.000000 4 C 2.851592 2.453106 1.354913 0.000000 5 C 2.453111 2.851588 2.435048 1.447983 0.000000 6 C 1.457310 2.500186 2.827155 2.435048 1.354911 7 C 1.374275 2.452499 3.753512 4.216100 3.699036 8 C 2.452508 1.374302 2.469468 3.699065 4.216116 9 H 3.474148 2.181923 1.089892 2.136365 3.437092 10 H 3.940114 3.453681 2.137977 1.089534 2.180463 11 H 3.453688 3.940110 3.396481 2.180462 1.089534 12 H 2.181928 3.474147 3.916943 3.437092 2.136365 13 H 2.177950 2.816476 4.249748 4.942270 4.611174 14 H 2.816521 2.177955 3.447342 4.611151 4.942284 15 S 2.766035 2.765876 3.902930 4.720257 4.720313 16 O 3.247065 3.246922 3.953246 4.524904 4.524944 17 O 3.879664 3.879541 5.127642 6.054916 6.054965 18 H 3.435908 2.146359 2.715041 4.051827 4.853594 19 H 2.146347 3.435911 4.616544 4.853603 4.051811 6 7 8 9 10 6 C 0.000000 7 C 2.469438 0.000000 8 C 3.753524 2.826410 0.000000 9 H 3.916943 4.621288 2.684319 0.000000 10 H 3.396480 5.303981 4.600992 2.494648 0.000000 11 H 2.137975 4.600958 5.303993 4.307892 2.463657 12 H 1.089892 2.684278 4.621289 5.006651 4.307893 13 H 3.447382 1.085888 2.711726 4.960179 6.025676 14 H 4.249792 2.711843 1.085898 3.696733 5.561162 15 S 3.903104 2.368208 2.367816 4.401530 5.687893 16 O 3.953400 3.214738 3.214438 4.447838 5.358804 17 O 5.127790 3.102793 3.102454 5.512390 7.034031 18 H 4.616533 3.887470 1.084008 2.486195 4.779132 19 H 2.715016 1.084003 3.887475 5.556039 5.915123 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561204 3.696806 0.000000 14 H 6.025695 4.960244 2.184613 0.000000 15 S 5.687936 4.401762 2.479248 2.479227 0.000000 16 O 5.358804 4.448018 3.677940 3.677978 1.423932 17 O 7.034074 5.512599 2.737346 2.737329 1.425718 18 H 5.915103 5.556012 3.741639 1.796593 2.968779 19 H 4.779103 2.486132 1.796578 3.741760 2.969353 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604579 3.575268 0.000000 19 H 3.605096 3.575790 4.931123 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 -0.656195 0.730047 -0.645157 2 6 0 -0.656075 -0.729792 -0.645306 3 6 0 -1.801651 -1.413609 -0.058980 4 6 0 -2.852889 -0.724165 0.446346 5 6 0 -2.852972 0.723818 0.446579 6 6 0 -1.801851 1.413546 -0.058597 7 6 0 0.484974 1.413467 -0.990560 8 6 0 0.485247 -1.412943 -0.990843 9 1 0 -1.783881 -2.503356 -0.059379 10 1 0 -3.719631 -1.232120 0.868037 11 1 0 -3.719728 1.231537 0.868526 12 1 0 -1.784193 2.503295 -0.058624 13 1 0 1.177501 1.092659 -1.762985 14 1 0 1.177547 -1.091954 -1.763411 15 16 0 1.810882 -0.000075 0.370424 16 8 0 1.422207 -0.000262 1.740283 17 8 0 3.125764 0.000064 -0.180718 18 1 0 0.601723 -2.465307 -0.758387 19 1 0 0.601258 2.465816 -0.757960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053320 0.7010715 0.6545893 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|APS315|01-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.656195,0.7 30047,-0.645157|C,-0.656075,-0.729792,-0.645306|C,-1.801651,-1.413609, -0.05898|C,-2.852889,-0.724165,0.446346|C,-2.852972,0.723818,0.446579| C,-1.801851,1.413546,-0.058597|C,0.484974,1.413467,-0.99056|C,0.485247 ,-1.412943,-0.990843|H,-1.783881,-2.503356,-0.059379|H,-3.719631,-1.23 212,0.868037|H,-3.719728,1.231537,0.868526|H,-1.784193,2.503295,-0.058 624|H,1.177501,1.092659,-1.762985|H,1.177547,-1.091954,-1.763411|S,1.8 10882,-0.000075,0.370424|O,1.422207,-0.000262,1.740283|O,3.125764,0.00 0064,-0.180718|H,0.601723,-2.465307,-0.758387|H,0.601258,2.465816,-0.7 5796||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=3.125e-009| RMSF=3.749e-006|Dipole=-1.2679902,-0.0000154,-0.768184|Polar=0.,0.,0., 0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 18:02:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_TS(2)_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.656195,0.730047,-0.645157 C,0,-0.656075,-0.729792,-0.645306 C,0,-1.801651,-1.413609,-0.05898 C,0,-2.852889,-0.724165,0.446346 C,0,-2.852972,0.723818,0.446579 C,0,-1.801851,1.413546,-0.058597 C,0,0.484974,1.413467,-0.99056 C,0,0.485247,-1.412943,-0.990843 H,0,-1.783881,-2.503356,-0.059379 H,0,-3.719631,-1.23212,0.868037 H,0,-3.719728,1.231537,0.868526 H,0,-1.784193,2.503295,-0.058624 H,0,1.177501,1.092659,-1.762985 H,0,1.177547,-1.091954,-1.763411 S,0,1.810882,-0.000075,0.370424 O,0,1.422207,-0.000262,1.740283 O,0,3.125764,0.000064,-0.180718 H,0,0.601723,-2.465307,-0.758387 H,0,0.601258,2.465816,-0.75796 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9772 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.815 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3806 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9778 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8138 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3817 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4374 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.594 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4124 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1554 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3549 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1928 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.779 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3333 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1526 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.363 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1912 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7792 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3183 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2806 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9894 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5857 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1057 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9917 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5892 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1065 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.282 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.3017 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 84.4291 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.3071 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 84.4292 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5818 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0044 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7312 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7364 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4514 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5295 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0143 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9666 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8272 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4386 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9587 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7985 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9356 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4155 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4467 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5392 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0129 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.973 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8463 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4474 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9544 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7758 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9304 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4235 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4884 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8007 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5398 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.171 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.004 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7156 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7257 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0061 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4849 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5382 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8065 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1704 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3981 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.161 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5543 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6307 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.4564 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7806 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) 66.504 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) -81.3109 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.3978 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1593 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5501 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6295 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4538 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7847 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) -66.5059 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) 81.3145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656195 0.730047 -0.645157 2 6 0 -0.656075 -0.729792 -0.645306 3 6 0 -1.801651 -1.413609 -0.058980 4 6 0 -2.852889 -0.724165 0.446346 5 6 0 -2.852972 0.723818 0.446579 6 6 0 -1.801851 1.413546 -0.058597 7 6 0 0.484974 1.413467 -0.990560 8 6 0 0.485247 -1.412943 -0.990843 9 1 0 -1.783881 -2.503356 -0.059379 10 1 0 -3.719631 -1.232120 0.868037 11 1 0 -3.719728 1.231537 0.868526 12 1 0 -1.784193 2.503295 -0.058624 13 1 0 1.177501 1.092659 -1.762985 14 1 0 1.177547 -1.091954 -1.763411 15 16 0 1.810882 -0.000075 0.370424 16 8 0 1.422207 -0.000262 1.740283 17 8 0 3.125764 0.000064 -0.180718 18 1 0 0.601723 -2.465307 -0.758387 19 1 0 0.601258 2.465816 -0.757960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500187 1.457302 0.000000 4 C 2.851592 2.453106 1.354913 0.000000 5 C 2.453111 2.851588 2.435048 1.447983 0.000000 6 C 1.457310 2.500186 2.827155 2.435048 1.354911 7 C 1.374275 2.452499 3.753512 4.216100 3.699036 8 C 2.452508 1.374302 2.469468 3.699065 4.216116 9 H 3.474148 2.181923 1.089892 2.136365 3.437092 10 H 3.940114 3.453681 2.137977 1.089534 2.180463 11 H 3.453688 3.940110 3.396481 2.180462 1.089534 12 H 2.181928 3.474147 3.916943 3.437092 2.136365 13 H 2.177950 2.816476 4.249748 4.942270 4.611174 14 H 2.816521 2.177955 3.447342 4.611151 4.942284 15 S 2.766035 2.765876 3.902930 4.720257 4.720313 16 O 3.247065 3.246922 3.953246 4.524904 4.524944 17 O 3.879664 3.879541 5.127642 6.054916 6.054965 18 H 3.435908 2.146359 2.715041 4.051827 4.853594 19 H 2.146347 3.435911 4.616544 4.853603 4.051811 6 7 8 9 10 6 C 0.000000 7 C 2.469438 0.000000 8 C 3.753524 2.826410 0.000000 9 H 3.916943 4.621288 2.684319 0.000000 10 H 3.396480 5.303981 4.600992 2.494648 0.000000 11 H 2.137975 4.600958 5.303993 4.307892 2.463657 12 H 1.089892 2.684278 4.621289 5.006651 4.307893 13 H 3.447382 1.085888 2.711726 4.960179 6.025676 14 H 4.249792 2.711843 1.085898 3.696733 5.561162 15 S 3.903104 2.368208 2.367816 4.401530 5.687893 16 O 3.953400 3.214738 3.214438 4.447838 5.358804 17 O 5.127790 3.102793 3.102454 5.512390 7.034031 18 H 4.616533 3.887470 1.084008 2.486195 4.779132 19 H 2.715016 1.084003 3.887475 5.556039 5.915123 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561204 3.696806 0.000000 14 H 6.025695 4.960244 2.184613 0.000000 15 S 5.687936 4.401762 2.479248 2.479227 0.000000 16 O 5.358804 4.448018 3.677940 3.677978 1.423932 17 O 7.034074 5.512599 2.737346 2.737329 1.425718 18 H 5.915103 5.556012 3.741639 1.796593 2.968779 19 H 4.779103 2.486132 1.796578 3.741760 2.969353 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604579 3.575268 0.000000 19 H 3.605096 3.575790 4.931123 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 -0.656195 0.730047 -0.645157 2 6 0 -0.656075 -0.729792 -0.645306 3 6 0 -1.801651 -1.413609 -0.058980 4 6 0 -2.852889 -0.724165 0.446346 5 6 0 -2.852972 0.723818 0.446579 6 6 0 -1.801851 1.413546 -0.058597 7 6 0 0.484974 1.413467 -0.990560 8 6 0 0.485247 -1.412943 -0.990843 9 1 0 -1.783881 -2.503356 -0.059379 10 1 0 -3.719631 -1.232120 0.868037 11 1 0 -3.719728 1.231537 0.868526 12 1 0 -1.784193 2.503295 -0.058624 13 1 0 1.177501 1.092659 -1.762985 14 1 0 1.177547 -1.091954 -1.763411 15 16 0 1.810882 -0.000075 0.370424 16 8 0 1.422207 -0.000262 1.740283 17 8 0 3.125764 0.000064 -0.180718 18 1 0 0.601723 -2.465307 -0.758387 19 1 0 0.601258 2.465816 -0.757960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053320 0.7010715 0.6545893 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.240028880531 1.379588934703 -1.219170321878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239802203648 -1.379106973410 -1.219451891072 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 -3.404627150331 -2.671333757597 -0.111456326482 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 -5.391179028189 -1.368473348644 0.843471421345 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391335785938 1.367817966435 0.843911727534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.405004920772 2.671214927634 -0.110732561373 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 C7 Shell 7 SP 6 bf 25 - 28 0.916468043060 2.671065497888 -1.871887397355 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 C8 Shell 8 SP 6 bf 29 - 32 0.916983763554 -2.670075341378 -1.872422189851 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 H9 Shell 9 S 6 bf 33 - 33 -3.371046784322 -4.730657142829 -0.112210327209 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 H10 Shell 10 S 6 bf 34 - 34 -7.029084067463 -2.328369132888 1.640351924048 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 H11 Shell 11 S 6 bf 35 - 35 -7.029267218584 2.327267882484 1.641276000127 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 H12 Shell 12 S 6 bf 36 - 36 -3.371636069344 4.730542090128 -0.110783583978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225154392855 2.064826193835 -3.331559105549 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225241185195 -2.063494082510 -3.332364128882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.422070953071 -0.000141841416 0.699999633884 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.687581648360 -0.000495196173 3.288657984553 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.906837830140 0.000120749225 -0.341507806447 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.137091439546 -4.658755100687 -1.433144011905 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 1.136213021757 4.659716896915 -1.432337098846 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 337.7089533692 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:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Cheletropic\Ex3_Chele_TS(2)_aps315.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) = 0.400174456036E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0001 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=3.33D-01 Max=5.29D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.60D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.51D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.15D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.76D-09 Max=4.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00028 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25027 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 9 3 C 1S 0.01806 0.32675 -0.04893 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00812 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04775 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01414 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 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0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00002 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 49 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 50 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 51 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15822 -0.57018 0.08785 -0.00002 53 1PX -0.22781 0.04859 0.17944 -0.00867 0.00000 54 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 55 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 56 18 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 57 19 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02973 2 1PX -0.15856 0.21371 0.04186 0.13362 -0.03342 3 1PY -0.08668 0.07077 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-0.19786 -0.01174 -0.01231 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01568 25 7 C 1S -0.35978 0.28081 -0.16837 0.24350 -0.08807 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07013 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05492 28 1PZ -0.00223 -0.04933 0.01179 -0.08766 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24330 -0.08859 30 1PX -0.03076 0.10642 -0.06146 -0.20063 0.06977 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05508 32 1PZ 0.00222 -0.04933 0.01184 0.08757 0.04792 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18817 0.05354 -0.19396 -0.04018 35 11 H 1S 0.13798 0.18814 0.05355 0.19405 -0.03980 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00916 37 13 H 1S -0.14827 0.19274 -0.08303 0.20668 -0.02065 38 14 H 1S 0.14830 0.19271 -0.08305 -0.20660 -0.02109 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00050 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00008 -0.06771 41 1PY -0.06997 -0.00001 0.00002 0.09163 0.00009 42 1PZ -0.00004 -0.07203 0.00410 0.00009 -0.05750 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8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834115 Mulliken charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172177 7 C -0.412646 8 C -0.412644 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340425 16 O -0.643908 17 O -0.672884 18 H 0.165884 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024711 5 C 0.024715 6 C -0.016689 7 C -0.071060 8 C -0.071050 15 S 1.340425 16 O -0.643908 17 O -0.672884 APT charges: 1 1 C -0.081872 2 C -0.082084 3 C -0.166443 4 C -0.161598 5 C -0.161541 6 C -0.166476 7 C -0.264712 8 C -0.264659 9 H 0.179001 10 H 0.190468 11 H 0.190460 12 H 0.179011 13 H 0.123248 14 H 0.123269 15 S 1.671616 16 O -0.792444 17 O -0.955863 18 H 0.220278 19 H 0.220277 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081872 2 C -0.082084 3 C 0.012558 4 C 0.028870 5 C 0.028919 6 C 0.012535 7 C 0.078813 8 C 0.078889 15 S 1.671616 16 O -0.792444 17 O -0.955863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= 0.0000 Z= -1.9525 Tot= 3.7682 N-N= 3.377089533692D+02 E-N=-6.035168293478D+02 KE=-3.434118768491D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101035 3 O -1.091791 -0.871255 4 O -1.031672 -1.024891 5 O -0.997329 -1.002862 6 O -0.910144 -0.910248 7 O -0.858973 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607865 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601198 -0.606864 14 O -0.554953 -0.472069 15 O -0.552545 -0.403022 16 O -0.541596 -0.426802 17 O -0.537173 -0.519978 18 O -0.532719 -0.426751 19 O -0.521924 -0.533827 20 O -0.512256 -0.481298 21 O -0.481914 -0.442143 22 O -0.466792 -0.448289 23 O -0.443620 -0.438846 24 O -0.435143 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381820 27 O -0.398901 -0.404878 28 O -0.329464 -0.303406 29 O -0.329418 -0.340864 30 V -0.054841 -0.293508 31 V -0.015587 -0.176835 32 V 0.016248 -0.263520 33 V 0.027783 -0.230583 34 V 0.046744 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037336 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195998 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222737 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230408 50 V 0.215100 -0.230319 51 V 0.215316 -0.232410 52 V 0.220596 -0.224942 53 V 0.289531 -0.077375 54 V 0.292938 -0.123732 55 V 0.301224 -0.085606 56 V 0.302109 -0.106762 57 V 0.337419 -0.036232 Total kinetic energy from orbitals=-3.434118768491D+01 Exact polarizability: 160.787 -0.007 107.372 -19.754 -0.004 61.762 Approx polarizability: 131.068 0.005 83.335 -27.277 -0.001 56.608 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 --- -486.6626 -1.6154 -1.3185 -0.0181 0.1698 0.8931 Low frequencies --- 2.0510 73.6276 77.7221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2244563 77.6696373 29.4601599 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 -- -486.6626 73.6276 77.7221 Red. masses -- 5.9708 7.6309 6.2035 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2020 3.4699 1.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.06 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 18 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 19 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 4 5 6 A A A Frequencies -- 97.9761 149.9268 165.3684 Red. masses -- 6.5301 10.1525 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4801 4.9924 16.4999 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 18 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 19 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6236 241.4357 287.6626 Red. masses -- 5.2893 13.2161 3.8460 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2493 83.8335 24.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 19 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 10 11 12 A A A Frequencies -- 366.2161 410.2142 442.5220 Red. masses -- 3.6334 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4995 0.5067 0.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 19 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.2673 486.3362 558.3628 Red. masses -- 2.9829 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0983 0.3614 1.1518 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 19 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 16 17 18 A A A Frequencies -- 708.2446 729.4590 741.3506 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3483 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 0.06 0.17 -0.18 -0.10 -0.38 -0.22 -0.13 -0.45 19 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0211 820.6262 859.5391 Red. masses -- 1.2593 5.6162 2.7382 Frc consts -- 0.4905 2.2283 1.1919 IR Inten -- 73.9854 2.3841 6.3428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 19 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 22 23 24 A A A Frequencies -- 894.3101 944.5295 955.8804 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6588 7.1874 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.03 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 19 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 25 26 27 A A A Frequencies -- 956.6678 976.2081 985.6475 Red. masses -- 1.6688 2.9044 1.6946 Frc consts -- 0.8999 1.6308 0.9700 IR Inten -- 21.3276 194.9302 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 18 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 19 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1475 1049.1444 1103.5178 Red. masses -- 1.7310 1.1965 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3939 2.1932 3.3070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 19 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0160 1193.3606 1223.1922 Red. masses -- 1.3488 1.0583 17.7458 Frc consts -- 1.0786 0.8880 15.6436 IR Inten -- 11.2435 1.5603 220.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 19 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8142 1304.7044 1314.1182 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4132 56.0257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7701 1381.9454 1449.3310 Red. masses -- 2.0054 1.9509 6.6480 Frc consts -- 2.1686 2.1952 8.2276 IR Inten -- 0.1100 1.9053 28.9097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 19 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 40 41 42 A A A Frequencies -- 1532.3985 1640.6023 1652.0046 Red. masses -- 7.0141 9.5786 9.8628 Frc consts -- 9.7043 15.1900 15.8590 IR Inten -- 73.3528 3.5671 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 43 44 45 A A A Frequencies -- 1729.2810 2698.7151 2702.1172 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7116 IR Inten -- 0.4873 17.2253 90.0596 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 0.38 -0.14 -0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.43 0.38 0.14 -0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 -0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0353 2748.4186 2753.7095 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4931 53.1279 58.8308 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0068 2761.6547 2770.5803 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2069 249.4307 21.0919 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.56 0.12 0.03 -0.22 0.05 -0.06 0.52 -0.12 19 1 -0.07 -0.55 -0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.971272574.261152757.05867 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 0.00004 Z 0.02125 -0.00004 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00533 0.70107 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55395 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.82 140.97 215.71 237.93 (Kelvin) 327.50 347.37 413.88 526.90 590.21 636.69 646.39 699.73 803.36 1019.00 1049.53 1066.64 1169.75 1180.70 1236.68 1286.71 1358.97 1375.30 1376.43 1404.54 1418.13 1474.96 1509.48 1587.71 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.26 2204.78 2360.46 2376.86 2488.05 3882.84 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188626D-43 -43.724399 -100.679148 Total V=0 0.613759D+17 16.787998 38.655793 Vib (Bot) 0.243544D-57 -57.613423 -132.659808 Vib (Bot) 1 0.279975D+01 0.447119 1.029530 Vib (Bot) 2 0.265067D+01 0.423355 0.974811 Vib (Bot) 3 0.209548D+01 0.321284 0.739784 Vib (Bot) 4 0.135248D+01 0.131131 0.301941 Vib (Bot) 5 0.122047D+01 0.086526 0.199234 Vib (Bot) 6 0.866177D+00 -0.062394 -0.143667 Vib (Bot) 7 0.811613D+00 -0.090651 -0.208732 Vib (Bot) 8 0.665628D+00 -0.176768 -0.407024 Vib (Bot) 9 0.498415D+00 -0.302409 -0.696322 Vib (Bot) 10 0.431223D+00 -0.365298 -0.841130 Vib (Bot) 11 0.389865D+00 -0.409086 -0.941956 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962514 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072895 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277269 Vib (V=0) 0.792453D+03 2.898974 6.675133 Vib (V=0) 1 0.334405D+01 0.524272 1.207182 Vib (V=0) 2 0.319741D+01 0.504799 1.162342 Vib (V=0) 3 0.265431D+01 0.423952 0.976185 Vib (V=0) 4 0.194195D+01 0.288237 0.663690 Vib (V=0) 5 0.181892D+01 0.259813 0.598241 Vib (V=0) 6 0.150013D+01 0.176129 0.405552 Vib (V=0) 7 0.145327D+01 0.162345 0.373813 Vib (V=0) 8 0.133250D+01 0.124668 0.287059 Vib (V=0) 9 0.120599D+01 0.081343 0.187298 Vib (V=0) 10 0.116027D+01 0.064558 0.148651 Vib (V=0) 11 0.113403D+01 0.054625 0.125778 Vib (V=0) 12 0.112918D+01 0.052764 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904711D+06 5.956510 13.715371 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010629 0.000001168 0.000007759 2 6 0.000011080 -0.000006819 -0.000001080 3 6 -0.000002058 -0.000000745 -0.000000076 4 6 0.000000207 -0.000001666 -0.000001650 5 6 0.000000721 0.000001630 -0.000000192 6 6 -0.000002441 0.000000697 0.000002348 7 6 0.000001779 -0.000001094 -0.000008406 8 6 -0.000010689 -0.000000163 -0.000005713 9 1 0.000001239 0.000000099 0.000002205 10 1 0.000000308 -0.000000064 0.000000940 11 1 -0.000000840 0.000000050 -0.000001136 12 1 -0.000000107 -0.000000167 -0.000000245 13 1 -0.000002577 0.000002188 -0.000002510 14 1 -0.000001319 0.000000130 0.000001300 15 16 -0.000005337 0.000009039 0.000006547 16 8 -0.000002354 -0.000002040 -0.000001129 17 8 -0.000000095 -0.000001173 -0.000000885 18 1 0.000000038 0.000000331 -0.000000524 19 1 0.000001815 -0.000001401 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011080 RMS 0.000003748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011936 RMS 0.000002281 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04102 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06615 0.07902 0.10307 Eigenvalues --- 0.10512 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30575 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52917 -0.52915 -0.29143 0.29139 -0.24288 D12 R20 R19 A29 R5 1 0.24287 -0.11444 -0.11444 0.10812 0.09884 Angle between quadratic step and forces= 56.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013835 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00001 0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59700 0.00000 0.00000 0.00002 0.00002 2.59703 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47527 -0.00001 0.00000 -0.00043 -0.00043 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 4.47452 0.00000 0.00000 0.00031 0.00031 4.47484 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 4.68510 0.00001 0.00000 0.00016 0.00016 4.68526 R20 4.68506 0.00000 0.00000 0.00021 0.00021 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A20 1.59444 -0.00001 0.00000 -0.00004 -0.00004 1.59440 A21 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97804 0.00000 0.00000 -0.00015 -0.00015 1.97789 A24 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A25 1.59459 -0.00001 0.00000 -0.00018 -0.00018 1.59440 A26 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97778 0.00000 0.00000 0.00011 0.00011 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18664 0.00000 0.00000 -0.00002 -0.00002 1.18662 A31 1.98244 0.00000 0.00000 -0.00003 -0.00003 1.98242 A32 1.86935 0.00000 0.00000 0.00006 0.00006 1.86940 A33 1.18668 0.00000 0.00000 -0.00006 -0.00006 1.18662 A34 1.98251 0.00000 0.00000 -0.00009 -0.00009 1.98242 A35 1.86936 0.00000 0.00000 0.00004 0.00004 1.86940 A36 0.91249 0.00000 0.00000 -0.00006 -0.00006 0.91243 A37 2.43127 0.00000 0.00000 -0.00002 -0.00002 2.43125 A38 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A39 2.43137 0.00000 0.00000 -0.00011 -0.00011 2.43125 A40 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A41 2.24418 0.00000 0.00000 0.00001 0.00001 2.24419 D1 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D2 -2.96237 0.00000 0.00000 -0.00008 -0.00008 -2.96244 D3 2.96246 0.00000 0.00000 -0.00002 -0.00002 2.96244 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D6 3.13338 0.00000 0.00000 0.00002 0.00002 3.13341 D7 -2.98476 0.00000 0.00000 -0.00007 -0.00007 -2.98483 D8 0.17395 0.00000 0.00000 -0.00003 -0.00003 0.17392 D9 0.64276 0.00000 0.00000 0.00015 0.00015 0.64290 D10 -0.79305 0.00000 0.00000 -0.00017 -0.00017 -0.79322 D11 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D12 -2.68429 0.00000 0.00000 0.00021 0.00021 -2.68408 D13 2.16308 0.00000 0.00000 -0.00011 -0.00011 2.16298 D14 0.09452 0.00000 0.00000 0.00011 0.00011 0.09463 D15 0.02525 0.00000 0.00000 0.00009 0.00009 0.02534 D16 -3.13355 0.00000 0.00000 0.00015 0.00015 -3.13341 D17 2.98474 0.00000 0.00000 0.00009 0.00009 2.98483 D18 -0.17406 0.00000 0.00000 0.00014 0.00014 -0.17392 D19 -0.64309 0.00000 0.00000 0.00019 0.00019 -0.64290 D20 0.79321 0.00000 0.00000 0.00002 0.00002 0.79322 D21 2.86154 0.00000 0.00000 0.00003 0.00003 2.86157 D22 2.68389 0.00000 0.00000 0.00019 0.00019 2.68408 D23 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16298 D24 -0.09466 0.00000 0.00000 0.00003 0.00003 -0.09463 D25 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D26 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D27 3.13356 0.00000 0.00000 -0.00008 -0.00008 3.13348 D28 -0.00298 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D29 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D30 -3.13663 0.00000 0.00000 -0.00007 -0.00007 -3.13670 D31 3.13680 0.00000 0.00000 -0.00011 -0.00011 3.13670 D32 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D33 0.02592 0.00000 0.00000 0.00009 0.00009 0.02600 D34 -3.13353 0.00000 0.00000 0.00005 0.00005 -3.13348 D35 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D36 0.00297 0.00000 0.00000 0.00004 0.00004 0.00302 D37 0.87961 0.00000 0.00000 0.00012 0.00012 0.87973 D38 1.34671 0.00000 0.00000 0.00008 0.00008 1.34680 D39 -1.02197 0.00000 0.00000 0.00021 0.00021 -1.02176 D40 2.68136 0.00000 0.00000 0.00015 0.00015 2.68151 D41 3.06229 0.00000 0.00000 0.00004 0.00004 3.06233 D42 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 D43 1.16071 0.00000 0.00000 0.00013 0.00013 1.16084 D44 -1.41914 0.00000 0.00000 0.00007 0.00007 -1.41907 D45 -0.87961 0.00000 0.00000 -0.00012 -0.00012 -0.87973 D46 -1.34668 0.00000 0.00000 -0.00011 -0.00011 -1.34680 D47 1.02189 0.00000 0.00000 -0.00014 -0.00014 1.02176 D48 -2.68134 0.00000 0.00000 -0.00017 -0.00017 -2.68151 D49 -3.06225 0.00000 0.00000 -0.00008 -0.00008 -3.06233 D50 2.75386 0.00000 0.00000 -0.00007 -0.00007 2.75379 D51 -1.16075 0.00000 0.00000 -0.00010 -0.00010 -1.16084 D52 1.41921 0.00000 0.00000 -0.00014 -0.00014 1.41907 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-6.804544D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9772 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.815 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9778 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8138 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.594 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4124 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1554 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3549 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.779 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3333 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1526 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.363 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1912 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7792 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3183 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2806 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9894 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5857 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1057 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9917 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5892 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1065 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.282 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.3017 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4291 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3071 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4292 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0044 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7312 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7364 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4514 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5295 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0143 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9666 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8272 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4386 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9587 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7985 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9356 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4155 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4467 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5392 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0129 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.973 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8463 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4474 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9544 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7758 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9304 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4235 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4884 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8007 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5398 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.171 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.004 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7156 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7257 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0061 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4849 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5382 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8065 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1704 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3981 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.161 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5543 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6307 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4564 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7806 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) 66.504 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) -81.3109 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.3978 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1593 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5501 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6295 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4538 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7847 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) -66.5059 -DE/DX = 0.0 ! ! D52 D(18,8,15,17) 81.3145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|APS315|01-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.656195,0.730047,-0.645157|C,-0.656075,-0. 729792,-0.645306|C,-1.801651,-1.413609,-0.05898|C,-2.852889,-0.724165, 0.446346|C,-2.852972,0.723818,0.446579|C,-1.801851,1.413546,-0.058597| C,0.484974,1.413467,-0.99056|C,0.485247,-1.412943,-0.990843|H,-1.78388 1,-2.503356,-0.059379|H,-3.719631,-1.23212,0.868037|H,-3.719728,1.2315 37,0.868526|H,-1.784193,2.503295,-0.058624|H,1.177501,1.092659,-1.7629 85|H,1.177547,-1.091954,-1.763411|S,1.810882,-0.000075,0.370424|O,1.42 2207,-0.000262,1.740283|O,3.125764,0.000064,-0.180718|H,0.601723,-2.46 5307,-0.758387|H,0.601258,2.465816,-0.75796||Version=EM64W-G09RevD.01| 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00000017,0.00000024,0.00000258,-0.00000219,0.00000251,0.00000132,-0.00 000013,-0.00000130,0.00000534,-0.00000904,-0.00000655,0.00000235,0.000 00204,0.00000113,0.00000009,0.00000117,0.00000089,-0.00000004,-0.00000 033,0.00000052,-0.00000182,0.00000140,-0.00000245|||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 18:02:36 2018.