Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1456. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\Cheletropic_TS_OptFreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65141 -0.73328 0.65613 C 0.65141 0.73327 0.65614 C 1.7967 1.41512 0.05867 C 2.83999 0.72543 -0.45714 C 2.84 -0.72542 -0.45715 C 1.7967 -1.41512 0.05865 C -0.47529 -1.41827 1.01719 C -0.47529 1.41825 1.01721 H 1.7796 2.50496 0.06068 H 3.70344 1.23109 -0.88843 H 3.70345 -1.23107 -0.88844 H 1.77961 -2.50497 0.06065 H -0.58584 -2.4763 0.80793 H -0.58584 2.47628 0.80796 S -1.80962 0. -0.38569 H -1.19393 -1.0784 1.75653 H -1.19393 1.07838 1.75655 O -3.11917 0. 0.17507 O -1.40664 0.00002 -1.75014 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H16 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H17 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4665 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4607 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3671 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3671 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4508 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.4761 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4761 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4227 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.827 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.069 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3545 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8271 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0689 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3545 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5099 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9813 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5026 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6511 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6981 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6504 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6511 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6502 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6982 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5098 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9813 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5027 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.4677 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.4429 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.6492 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.0277 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.6827 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.4677 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4429 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.6493 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.0275 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 111.6826 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.4478 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 67.2572 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 106.3196 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 113.7736 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 67.2572 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 106.3195 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 113.7732 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 51.6363 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 83.5708 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.4025 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 83.5708 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.402 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 129.6348 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2186 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2185 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2537 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6384 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.3397 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.5524 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.4052 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.5806 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -32.8738 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.4616 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.2861 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 157.2595 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2537 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.6384 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.3397 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.5524 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -165.4051 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -46.5808 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 32.8738 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.4617 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.286 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -157.2594 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.2888 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.9549 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6437 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1126 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.766 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7659 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.2888 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6436 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.9549 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1127 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.1877 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,17) -78.0056 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) -153.5726 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) 57.637 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.2877 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 156.8944 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) 81.3274 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) -67.463 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.1877 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 78.0056 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) 153.5726 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) -57.6376 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.2876 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -156.8945 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,18) -81.3274 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) 67.4624 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 0.651414 -0.733277 0.656129 2 6 0 0.651413 0.733266 0.656137 3 6 0 1.796695 1.415118 0.058667 4 6 0 2.839993 0.725428 -0.457144 5 6 0 2.839996 -0.725417 -0.457152 6 6 0 1.796698 -1.415120 0.058652 7 6 0 -0.475286 -1.418268 1.017192 8 6 0 -0.475291 1.418252 1.017210 9 1 0 1.779603 2.504962 0.060675 10 1 0 3.703439 1.231091 -0.888429 11 1 0 3.703446 -1.231069 -0.888443 12 1 0 1.779608 -2.504965 0.060648 13 1 0 -0.585835 -2.476295 0.807926 14 1 0 -0.585843 2.476281 0.807955 15 16 0 -1.809617 0.000001 -0.385687 16 1 0 -1.193926 -1.078400 1.756534 17 1 0 -1.193930 1.078375 1.756549 18 8 0 -3.119174 -0.000004 0.175066 19 8 0 -1.406636 0.000019 -1.750137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466543 0.000000 3 C 2.506837 1.460672 0.000000 4 C 2.856059 2.455471 1.352850 0.000000 5 C 2.455473 2.856057 2.436480 1.450845 0.000000 6 C 1.460672 2.506836 2.830238 2.436484 1.352854 7 C 1.367125 2.455384 3.756161 4.214282 3.693891 8 C 2.455386 1.367129 2.465915 3.693891 4.214284 9 H 3.480455 2.183184 1.089980 2.135253 3.439175 10 H 3.944522 3.456642 2.136944 1.089606 2.181618 11 H 3.456646 3.944521 3.396325 2.181616 1.089606 12 H 2.183185 3.480456 3.920121 3.439181 2.135259 13 H 2.142881 3.443124 4.623952 4.856720 4.049977 14 H 3.443126 2.142884 2.713667 4.049977 4.856721 15 S 2.771236 2.771235 3.899422 4.706402 4.706404 16 H 2.176070 2.810388 4.247846 4.942334 4.614925 17 H 2.810392 2.176074 3.455436 4.614926 4.942337 18 O 3.871233 3.871232 5.116824 6.036358 6.036359 19 O 3.250140 3.250134 3.941523 4.497989 4.497994 6 7 8 9 10 6 C 0.000000 7 C 2.465912 0.000000 8 C 3.756164 2.836520 0.000000 9 H 3.920120 4.625060 2.679635 0.000000 10 H 3.396330 5.302097 4.596550 2.494933 0.000000 11 H 2.136949 4.596552 5.302099 4.308123 2.462160 12 H 1.089981 2.679633 4.625063 5.009927 4.308130 13 H 2.713663 1.084175 3.901732 5.564764 5.917787 14 H 4.623955 3.901732 1.084175 2.480844 4.777673 15 S 3.899425 2.399999 2.399996 4.399610 5.671166 16 H 3.455433 1.085624 2.701168 4.955633 6.026090 17 H 4.247850 2.701171 1.085624 3.708509 5.568075 18 O 5.116825 3.116214 3.116211 5.503268 7.013891 19 O 3.941533 3.246084 3.246074 4.439133 5.326438 11 12 13 14 15 11 H 0.000000 12 H 2.494942 0.000000 13 H 4.777676 2.480840 0.000000 14 H 5.917788 5.564768 4.952576 0.000000 15 S 5.671169 4.399614 3.009052 3.009047 0.000000 16 H 5.568075 3.708507 1.795478 3.728984 2.476113 17 H 6.026094 4.955637 3.728987 1.795478 2.476113 18 O 7.013895 5.503270 3.598657 3.598653 1.424564 19 O 5.326446 4.439148 3.653701 3.653684 1.422715 16 17 18 19 16 H 0.000000 17 H 2.156775 0.000000 18 O 2.714877 2.714876 0.000000 19 O 3.674912 3.674907 2.576663 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 0.651414 0.733277 -0.656129 2 6 0 0.651413 -0.733266 -0.656137 3 6 0 1.796695 -1.415118 -0.058667 4 6 0 2.839993 -0.725428 0.457144 5 6 0 2.839996 0.725417 0.457152 6 6 0 1.796698 1.415120 -0.058652 7 6 0 -0.475286 1.418268 -1.017192 8 6 0 -0.475291 -1.418252 -1.017210 9 1 0 1.779603 -2.504962 -0.060675 10 1 0 3.703439 -1.231091 0.888429 11 1 0 3.703446 1.231069 0.888443 12 1 0 1.779608 2.504965 -0.060648 13 1 0 -0.585835 2.476295 -0.807926 14 1 0 -0.585843 -2.476281 -0.807955 15 16 0 -1.809617 -0.000001 0.385687 16 1 0 -1.193926 1.078400 -1.756534 17 1 0 -1.193930 -1.078375 -1.756549 18 8 0 -3.119174 0.000004 -0.175066 19 8 0 -1.406636 -0.000019 1.750137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772570 0.7024381 0.6576833 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5506177135 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) = 0.368432638510E-02 A.U. after 19 cycles NFock= 18 Conv=0.54D-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=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.88D-04 Max=5.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.77D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.99D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.69D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17806 -1.10894 -1.09284 -1.03211 -0.99868 Alpha occ. eigenvalues -- -0.91163 -0.85775 -0.78178 -0.73638 -0.73067 Alpha occ. eigenvalues -- -0.64127 -0.62059 -0.60245 -0.55283 -0.55241 Alpha occ. eigenvalues -- -0.54177 -0.53769 -0.53236 -0.52078 -0.51077 Alpha occ. eigenvalues -- -0.48243 -0.46648 -0.44277 -0.43365 -0.43049 Alpha occ. eigenvalues -- -0.41485 -0.40131 -0.33007 -0.32984 Alpha virt. eigenvalues -- -0.05278 -0.01508 0.01753 0.02747 0.04352 Alpha virt. eigenvalues -- 0.08166 0.10352 0.12930 0.13322 0.14642 Alpha virt. eigenvalues -- 0.15855 0.17090 0.17719 0.18393 0.19704 Alpha virt. eigenvalues -- 0.19767 0.20256 0.20415 0.20834 0.21372 Alpha virt. eigenvalues -- 0.21489 0.21496 0.22088 0.29278 0.29733 Alpha virt. eigenvalues -- 0.30410 0.30727 0.34121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943926 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943923 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173452 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124333 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173451 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 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405819 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405820 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844189 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849624 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849624 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844189 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.834288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834288 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.708437 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823737 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823737 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660847 19 O 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.631983 Mulliken charges: 1 1 C 0.056074 2 C 0.056077 3 C -0.173452 4 C -0.124332 5 C -0.124333 6 C -0.173451 7 C -0.405819 8 C -0.405820 9 H 0.155811 10 H 0.150376 11 H 0.150376 12 H 0.155811 13 H 0.165712 14 H 0.165712 15 S 1.291563 16 H 0.176263 17 H 0.176263 18 O -0.660847 19 O -0.631983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056074 2 C 0.056077 3 C -0.017641 4 C 0.026044 5 C 0.026043 6 C -0.017640 7 C -0.063845 8 C -0.063846 15 S 1.291563 18 O -0.660847 19 O -0.631983 APT charges: 1 1 C 0.056074 2 C 0.056077 3 C -0.173452 4 C -0.124332 5 C -0.124333 6 C -0.173451 7 C -0.405819 8 C -0.405820 9 H 0.155811 10 H 0.150376 11 H 0.150376 12 H 0.155811 13 H 0.165712 14 H 0.165712 15 S 1.291563 16 H 0.176263 17 H 0.176263 18 O -0.660847 19 O -0.631983 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056074 2 C 0.056077 3 C -0.017641 4 C 0.026044 5 C 0.026043 6 C -0.017640 7 C -0.063845 8 C -0.063846 15 S 1.291563 18 O -0.660847 19 O -0.631983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2664 Y= 0.0000 Z= -1.9222 Tot= 3.7900 N-N= 3.375506177135D+02 E-N=-6.032093059937D+02 KE=-3.433733602609D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.936 0.000 80.333 30.972 0.000 56.432 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 -0.000013927 0.000027725 -0.000009330 2 6 -0.000017184 -0.000025841 -0.000008006 3 6 -0.000037667 0.000007896 0.000050015 4 6 0.000027413 -0.000002818 -0.000007271 5 6 0.000024476 -0.000000070 -0.000005853 6 6 -0.000033867 -0.000005501 0.000048090 7 6 0.002677640 -0.002856287 0.002713889 8 6 0.002680434 0.002854521 0.002712696 9 1 0.000003239 0.000004454 -0.000010716 10 1 -0.000007422 -0.000006335 -0.000006995 11 1 -0.000007955 0.000006113 -0.000006739 12 1 0.000003611 -0.000003633 -0.000010849 13 1 0.000015537 0.000005759 0.000040831 14 1 0.000015750 -0.000005961 0.000040857 15 16 -0.005267940 0.000000166 -0.005636548 16 1 -0.000013073 -0.000002514 0.000008890 17 1 -0.000012740 0.000002420 0.000008809 18 8 -0.000052774 -0.000000025 0.000052871 19 8 0.000016448 -0.000000068 0.000025362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636548 RMS 0.001356785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003484198 RMS 0.000538080 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 --- -0.02425 0.00524 0.00596 0.00695 0.00823 Eigenvalues --- 0.00863 0.01058 0.01399 0.01494 0.01608 Eigenvalues --- 0.01733 0.01967 0.02023 0.02226 0.02304 Eigenvalues --- 0.02553 0.02864 0.03013 0.03197 0.03510 Eigenvalues --- 0.03580 0.04291 0.06529 0.07906 0.10224 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11465 Eigenvalues --- 0.14752 0.14852 0.15950 0.22830 0.23461 Eigenvalues --- 0.25900 0.26182 0.26978 0.27099 0.27502 Eigenvalues --- 0.27975 0.30259 0.36626 0.38657 0.42337 Eigenvalues --- 0.49919 0.52535 0.57223 0.61326 0.64371 Eigenvalues --- 0.70766 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 0.51775 0.51775 -0.30369 0.30369 -0.24361 D14 R20 R19 A29 A41 1 0.24361 0.12686 0.12686 -0.10409 0.08333 RFO step: Lambda0=9.752188683D-04 Lambda=-2.29645508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02073358 RMS(Int)= 0.00052193 Iteration 2 RMS(Cart)= 0.00045895 RMS(Int)= 0.00017281 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00017281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77136 0.00061 0.00000 -0.01386 -0.01405 2.75732 R2 2.76027 -0.00004 0.00000 -0.00680 -0.00683 2.75344 R3 2.58349 0.00031 0.00000 0.01448 0.01442 2.59791 R4 2.76027 -0.00004 0.00000 -0.00680 -0.00683 2.75344 R5 2.58350 0.00031 0.00000 0.01447 0.01442 2.59791 R6 2.55652 0.00005 0.00000 0.00407 0.00410 2.56062 R7 2.05976 0.00000 0.00000 -0.00019 -0.00019 2.05958 R8 2.74170 0.00004 0.00000 -0.00564 -0.00558 2.73612 R9 2.05906 -0.00001 0.00000 -0.00013 -0.00013 2.05892 R10 2.55652 0.00004 0.00000 0.00406 0.00410 2.56062 R11 2.05906 -0.00001 0.00000 -0.00013 -0.00013 2.05892 R12 2.05977 0.00000 0.00000 -0.00019 -0.00019 2.05958 R13 2.04879 -0.00002 0.00000 -0.00010 -0.00010 2.04869 R14 4.53534 0.00348 0.00000 -0.07764 -0.07778 4.45756 R15 2.05153 -0.00005 0.00000 0.00053 0.00066 2.05220 R16 2.04879 -0.00002 0.00000 -0.00010 -0.00010 2.04869 R17 4.53534 0.00348 0.00000 -0.07764 -0.07778 4.45756 R18 2.05153 -0.00005 0.00000 0.00052 0.00066 2.05220 R19 4.67918 0.00090 0.00000 -0.00060 -0.00045 4.67872 R20 4.67918 0.00090 0.00000 -0.00060 -0.00045 4.67872 R21 2.69204 0.00007 0.00000 0.00297 0.00297 2.69501 R22 2.68854 -0.00002 0.00000 0.00327 0.00327 2.69181 A1 2.05647 -0.00005 0.00000 0.00289 0.00297 2.05944 A2 2.09560 0.00009 0.00000 -0.00578 -0.00626 2.08934 A3 2.11804 -0.00001 0.00000 0.00088 0.00121 2.11925 A4 2.05647 -0.00005 0.00000 0.00289 0.00297 2.05944 A5 2.09560 0.00009 0.00000 -0.00578 -0.00626 2.08934 A6 2.11804 -0.00001 0.00000 0.00087 0.00121 2.11925 A7 2.12075 -0.00001 0.00000 -0.00192 -0.00201 2.11873 A8 2.04171 0.00001 0.00000 0.00302 0.00306 2.04477 A9 2.12062 0.00000 0.00000 -0.00112 -0.00108 2.11954 A10 2.10576 0.00006 0.00000 -0.00105 -0.00104 2.10472 A11 2.12403 -0.00002 0.00000 -0.00137 -0.00137 2.12266 A12 2.05339 -0.00003 0.00000 0.00241 0.00241 2.05579 A13 2.10576 0.00006 0.00000 -0.00105 -0.00104 2.10472 A14 2.05338 -0.00003 0.00000 0.00241 0.00241 2.05579 A15 2.12403 -0.00002 0.00000 -0.00137 -0.00137 2.12266 A16 2.12075 -0.00001 0.00000 -0.00192 -0.00201 2.11873 A17 2.04171 0.00001 0.00000 0.00302 0.00306 2.04477 A18 2.12062 0.00000 0.00000 -0.00112 -0.00108 2.11954 A19 2.12001 0.00010 0.00000 -0.00562 -0.00562 2.11439 A20 1.57853 0.00063 0.00000 0.01978 0.01997 1.59850 A21 2.17554 0.00009 0.00000 -0.00828 -0.00895 2.16659 A22 1.99016 -0.00016 0.00000 -0.01561 -0.01571 1.97445 A23 1.94923 -0.00002 0.00000 0.00129 0.00090 1.95013 A24 2.12001 0.00010 0.00000 -0.00562 -0.00562 2.11439 A25 1.57853 0.00063 0.00000 0.01978 0.01997 1.59850 A26 2.17554 0.00009 0.00000 -0.00828 -0.00895 2.16659 A27 1.99016 -0.00016 0.00000 -0.01561 -0.01570 1.97445 A28 1.94923 -0.00002 0.00000 0.00129 0.00090 1.95013 A29 1.26445 -0.00076 0.00000 0.01819 0.01789 1.28234 A30 1.17386 -0.00041 0.00000 0.01614 0.01627 1.19013 A31 1.85563 0.00019 0.00000 0.01869 0.01850 1.87412 A32 1.98572 0.00003 0.00000 -0.00536 -0.00526 1.98047 A33 1.17386 -0.00041 0.00000 0.01614 0.01627 1.19013 A34 1.85563 0.00019 0.00000 0.01869 0.01850 1.87412 A35 1.98572 0.00003 0.00000 -0.00535 -0.00525 1.98047 A36 0.90122 -0.00005 0.00000 0.01366 0.01428 0.91550 A37 1.45859 0.00023 0.00000 0.01952 0.01948 1.47807 A38 2.43303 -0.00017 0.00000 -0.00258 -0.00277 2.43026 A39 1.45858 0.00023 0.00000 0.01952 0.01948 1.47807 A40 2.43302 -0.00017 0.00000 -0.00257 -0.00276 2.43026 A41 2.26255 -0.00001 0.00000 -0.02302 -0.02305 2.23950 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.97088 0.00019 0.00000 -0.01292 -0.01280 2.95807 D3 -2.97087 -0.00019 0.00000 0.01292 0.01280 -2.95807 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02188 -0.00007 0.00000 0.00399 0.00400 0.02588 D6 -3.13528 -0.00006 0.00000 0.00195 0.00196 -3.13333 D7 2.99044 0.00014 0.00000 -0.00979 -0.00980 2.98064 D8 -0.16672 0.00015 0.00000 -0.01183 -0.01184 -0.17856 D9 2.88687 0.00022 0.00000 -0.03148 -0.03139 2.85547 D10 0.81299 -0.00007 0.00000 -0.02436 -0.02424 0.78874 D11 -0.57376 0.00088 0.00000 -0.08229 -0.08202 -0.65577 D12 -0.07787 0.00002 0.00000 -0.01826 -0.01828 -0.09615 D13 -2.15175 -0.00026 0.00000 -0.01114 -0.01113 -2.16288 D14 2.74470 0.00069 0.00000 -0.06907 -0.06891 2.67579 D15 -0.02188 0.00007 0.00000 -0.00399 -0.00400 -0.02588 D16 3.13528 0.00006 0.00000 -0.00195 -0.00195 3.13333 D17 -2.99044 -0.00014 0.00000 0.00979 0.00980 -2.98064 D18 0.16672 -0.00015 0.00000 0.01183 0.01184 0.17856 D19 -2.88686 -0.00022 0.00000 0.03148 0.03139 -2.85547 D20 -0.81299 0.00007 0.00000 0.02436 0.02425 -0.78874 D21 0.57376 -0.00088 0.00000 0.08229 0.08202 0.65577 D22 0.07787 -0.00002 0.00000 0.01826 0.01828 0.09615 D23 2.15175 0.00026 0.00000 0.01114 0.01113 2.16288 D24 -2.74469 -0.00069 0.00000 0.06907 0.06891 -2.67579 D25 0.02249 -0.00007 0.00000 0.00405 0.00405 0.02654 D26 -3.12335 -0.00003 0.00000 0.00319 0.00319 -3.12017 D27 -3.13537 -0.00006 0.00000 0.00196 0.00196 -3.13342 D28 0.00197 -0.00002 0.00000 0.00109 0.00109 0.00306 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13751 0.00003 0.00000 -0.00084 -0.00084 3.13667 D31 -3.13751 -0.00003 0.00000 0.00084 0.00084 -3.13667 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02249 0.00007 0.00000 -0.00405 -0.00405 -0.02654 D34 3.13537 0.00006 0.00000 -0.00195 -0.00196 3.13342 D35 3.12335 0.00003 0.00000 -0.00319 -0.00318 3.12017 D36 -0.00197 0.00002 0.00000 -0.00109 -0.00109 -0.00306 D37 -0.89339 0.00049 0.00000 0.01621 0.01626 -0.87714 D38 -1.36145 0.00052 0.00000 0.01656 0.01671 -1.34474 D39 -2.68035 0.00052 0.00000 -0.00319 -0.00337 -2.68371 D40 1.00596 0.00025 0.00000 0.01777 0.01776 1.02372 D41 -3.07680 0.00009 0.00000 0.01678 0.01692 -3.05988 D42 2.73832 0.00011 0.00000 0.01713 0.01737 2.75570 D43 1.41943 0.00011 0.00000 -0.00263 -0.00270 1.41673 D44 -1.17745 -0.00016 0.00000 0.01834 0.01842 -1.15903 D45 0.89339 -0.00049 0.00000 -0.01621 -0.01626 0.87714 D46 1.36145 -0.00052 0.00000 -0.01656 -0.01671 1.34474 D47 2.68035 -0.00052 0.00000 0.00319 0.00336 2.68371 D48 -1.00597 -0.00025 0.00000 -0.01776 -0.01775 -1.02372 D49 3.07680 -0.00009 0.00000 -0.01678 -0.01692 3.05988 D50 -2.73833 -0.00011 0.00000 -0.01713 -0.01737 -2.75570 D51 -1.41943 -0.00011 0.00000 0.00263 0.00270 -1.41673 D52 1.17744 0.00016 0.00000 -0.01833 -0.01841 1.15903 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.096508 0.001800 NO RMS Displacement 0.020739 0.001200 NO Predicted change in Energy= 3.904267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656107 -0.729558 0.649501 2 6 0 0.656106 0.729551 0.649510 3 6 0 1.799340 1.413538 0.059428 4 6 0 2.849225 0.723952 -0.448802 5 6 0 2.849227 -0.723942 -0.448811 6 6 0 1.799342 -1.413536 0.059410 7 6 0 -0.487052 -1.410907 0.994331 8 6 0 -0.487055 1.410893 0.994348 9 1 0 1.781470 2.503274 0.059638 10 1 0 3.714726 1.231905 -0.873044 11 1 0 3.714729 -1.231887 -0.873060 12 1 0 1.781474 -2.503271 0.059605 13 1 0 -0.606575 -2.461925 0.756856 14 1 0 -0.606580 2.461914 0.756887 15 16 0 -1.812985 0.000000 -0.353022 16 1 0 -1.173551 -1.094180 1.773910 17 1 0 -1.173553 1.094154 1.773924 18 8 0 -3.129059 -0.000005 0.196352 19 8 0 -1.428569 0.000009 -1.724613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459109 0.000000 3 C 2.499606 1.457059 0.000000 4 C 2.851092 2.452772 1.355022 0.000000 5 C 2.452772 2.851092 2.435034 1.447894 0.000000 6 C 1.457059 2.499606 2.827075 2.435034 1.355022 7 C 1.374757 2.450974 3.752216 4.215567 3.699369 8 C 2.450974 1.374757 2.470159 3.699369 4.215567 9 H 3.473554 2.181854 1.089882 2.136492 3.437084 10 H 3.939623 3.453359 2.138036 1.089536 2.180458 11 H 3.453359 3.939623 3.396545 2.180458 1.089536 12 H 2.181854 3.473554 3.916850 3.437084 2.136492 13 H 2.146389 3.433862 4.614548 4.852420 4.051763 14 H 3.433862 2.146389 2.715510 4.051763 4.852420 15 S 2.762919 2.762919 3.900909 4.719055 4.719055 16 H 2.178278 2.817430 4.250433 4.942548 4.610890 17 H 2.817430 2.178278 3.446679 4.610890 4.942548 18 O 3.881376 3.881376 5.128935 6.056420 6.056420 19 O 3.242617 3.242617 3.949717 4.522313 4.522313 6 7 8 9 10 6 C 0.000000 7 C 2.470158 0.000000 8 C 3.752216 2.821800 0.000000 9 H 3.916850 4.619594 2.685737 0.000000 10 H 3.396545 5.303440 4.601538 2.494745 0.000000 11 H 2.138036 4.601538 5.303440 4.307997 2.463791 12 H 1.089882 2.685737 4.619594 5.006545 4.307997 13 H 2.715509 1.084121 3.881934 5.553564 5.913933 14 H 4.614548 3.881934 1.084121 2.488102 4.779465 15 S 3.900909 2.358838 2.358837 4.399633 5.687143 16 H 3.446679 1.085975 2.711897 4.961103 6.025968 17 H 4.250433 2.711897 1.085975 3.695478 5.560638 18 O 5.128934 3.099616 3.099616 5.513474 7.035525 19 O 3.949716 3.204652 3.204652 4.444573 5.356886 11 12 13 14 15 11 H 0.000000 12 H 2.494745 0.000000 13 H 4.779465 2.488102 0.000000 14 H 5.913933 5.553564 4.923839 0.000000 15 S 5.687143 4.399632 2.957757 2.957757 0.000000 16 H 5.560638 3.695478 1.796271 3.741870 2.475872 17 H 6.025968 4.961103 3.741870 1.796271 2.475872 18 O 7.035524 5.513472 3.569053 3.569054 1.426136 19 O 5.356885 4.444573 3.590889 3.590889 1.424443 16 17 18 19 16 H 0.000000 17 H 2.188334 0.000000 18 O 2.740423 2.740424 0.000000 19 O 3.674500 3.674500 2.565497 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 0.656135 0.729555 -0.645115 2 6 0 0.656136 -0.729555 -0.645115 3 6 0 1.801680 -1.413537 -0.059526 4 6 0 2.853554 -0.723947 0.444570 5 6 0 2.853554 0.723947 0.444570 6 6 0 1.801680 1.413537 -0.059525 7 6 0 -0.488371 1.410900 -0.985453 8 6 0 -0.488371 -1.410900 -0.985453 9 1 0 1.783811 -2.503272 -0.059658 10 1 0 3.720717 -1.231895 0.865410 11 1 0 3.720716 1.231896 0.865410 12 1 0 1.783810 2.503273 -0.059658 13 1 0 -0.606962 2.461919 -0.747517 14 1 0 -0.606961 -2.461920 -0.747517 15 16 0 -1.808997 0.000000 0.367109 16 1 0 -1.177929 1.094167 -1.762327 17 1 0 -1.177928 -1.094167 -1.762327 18 8 0 -3.127220 0.000000 -0.177088 19 8 0 -1.419194 0.000000 1.737179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118012 0.7016890 0.6547817 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8188795736 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000095 0.000000 Ang= 0.01 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) = 0.398218590533E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254895 0.000963672 -0.000535817 2 6 0.001254760 -0.000963622 -0.000535824 3 6 -0.000431172 -0.000013587 0.000370186 4 6 0.000233761 -0.000495706 -0.000097385 5 6 0.000233707 0.000495686 -0.000097362 6 6 -0.000431124 0.000013605 0.000370180 7 6 -0.001830887 -0.000103411 -0.000493634 8 6 -0.001830746 0.000103379 -0.000493631 9 1 -0.000005246 -0.000008782 -0.000007452 10 1 -0.000012281 -0.000006820 -0.000007683 11 1 -0.000012281 0.000006819 -0.000007685 12 1 -0.000005245 0.000008786 -0.000007454 13 1 0.000047024 -0.000036034 0.000037753 14 1 0.000047015 0.000036032 0.000037743 15 16 0.001109788 -0.000000016 0.000834794 16 1 0.000160207 -0.000061646 0.000254223 17 1 0.000160188 0.000061635 0.000254228 18 8 0.000143786 0.000000009 -0.000021393 19 8 -0.000086147 0.000000001 0.000146214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830887 RMS 0.000533712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174706 RMS 0.000220574 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03321 0.00524 0.00596 0.00698 0.00823 Eigenvalues --- 0.00863 0.01058 0.01399 0.01591 0.01608 Eigenvalues --- 0.01734 0.01967 0.02039 0.02226 0.02304 Eigenvalues --- 0.02552 0.02864 0.03013 0.03191 0.03508 Eigenvalues --- 0.03600 0.04329 0.06523 0.07895 0.10210 Eigenvalues --- 0.10354 0.10916 0.11042 0.11052 0.11461 Eigenvalues --- 0.14752 0.14851 0.15947 0.22823 0.23454 Eigenvalues --- 0.25898 0.26182 0.26972 0.27097 0.27502 Eigenvalues --- 0.27975 0.30247 0.36518 0.38656 0.42335 Eigenvalues --- 0.49919 0.52531 0.57220 0.61204 0.64371 Eigenvalues --- 0.70761 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D14 1 0.52248 0.52248 -0.29981 0.29981 0.24693 D24 R20 R19 A29 R5 1 -0.24693 0.11484 0.11484 -0.10699 -0.08548 RFO step: Lambda0=6.649189267D-05 Lambda=-1.92367034D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404456 RMS(Int)= 0.00001815 Iteration 2 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75732 -0.00058 0.00000 0.00168 0.00167 2.75899 R2 2.75344 -0.00032 0.00000 0.00058 0.00058 2.75402 R3 2.59791 0.00117 0.00000 -0.00114 -0.00115 2.59677 R4 2.75344 -0.00032 0.00000 0.00058 0.00058 2.75402 R5 2.59791 0.00117 0.00000 -0.00114 -0.00115 2.59677 R6 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73612 -0.00042 0.00000 0.00023 0.00023 2.73635 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R14 4.45756 -0.00072 0.00000 0.02060 0.02060 4.47816 R15 2.05220 0.00003 0.00000 -0.00019 -0.00019 2.05201 R16 2.04869 0.00002 0.00000 -0.00025 -0.00025 2.04844 R17 4.45756 -0.00072 0.00000 0.02060 0.02060 4.47816 R18 2.05220 0.00003 0.00000 -0.00019 -0.00019 2.05201 R19 4.67872 -0.00004 0.00000 0.00793 0.00793 4.68665 R20 4.67872 -0.00004 0.00000 0.00793 0.00793 4.68665 R21 2.69501 -0.00014 0.00000 -0.00094 -0.00094 2.69407 R22 2.69181 -0.00016 0.00000 -0.00115 -0.00115 2.69066 A1 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A2 2.08934 -0.00006 0.00000 0.00218 0.00216 2.09150 A3 2.11925 -0.00002 0.00000 -0.00088 -0.00088 2.11837 A4 2.05944 0.00007 0.00000 -0.00042 -0.00042 2.05902 A5 2.08934 -0.00006 0.00000 0.00218 0.00216 2.09150 A6 2.11925 -0.00002 0.00000 -0.00088 -0.00088 2.11837 A7 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A8 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A9 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A10 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A11 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A12 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A13 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A14 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A15 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A16 2.11873 0.00001 0.00000 0.00038 0.00038 2.11911 A17 2.04477 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A18 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A19 2.11439 -0.00002 0.00000 0.00097 0.00097 2.11536 A20 1.59850 -0.00017 0.00000 -0.00489 -0.00489 1.59361 A21 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A22 1.97445 0.00013 0.00000 0.00416 0.00415 1.97860 A23 1.95013 0.00010 0.00000 0.00091 0.00090 1.95103 A24 2.11439 -0.00002 0.00000 0.00097 0.00097 2.11536 A25 1.59850 -0.00017 0.00000 -0.00489 -0.00489 1.59361 A26 2.16659 -0.00018 0.00000 0.00038 0.00036 2.16696 A27 1.97445 0.00013 0.00000 0.00416 0.00415 1.97860 A28 1.95013 0.00010 0.00000 0.00091 0.00090 1.95103 A29 1.28234 0.00033 0.00000 -0.00399 -0.00400 1.27834 A30 1.19013 0.00015 0.00000 -0.00420 -0.00420 1.18594 A31 1.87412 -0.00012 0.00000 -0.00595 -0.00596 1.86816 A32 1.98047 0.00001 0.00000 0.00263 0.00263 1.98309 A33 1.19013 0.00015 0.00000 -0.00420 -0.00420 1.18594 A34 1.87412 -0.00012 0.00000 -0.00595 -0.00596 1.86816 A35 1.98047 0.00001 0.00000 0.00263 0.00263 1.98309 A36 0.91550 0.00002 0.00000 -0.00368 -0.00366 0.91184 A37 1.47807 -0.00008 0.00000 -0.00563 -0.00564 1.47243 A38 2.43026 0.00004 0.00000 0.00147 0.00147 2.43173 A39 1.47807 -0.00008 0.00000 -0.00563 -0.00564 1.47243 A40 2.43026 0.00004 0.00000 0.00147 0.00147 2.43173 A41 2.23950 0.00002 0.00000 0.00562 0.00562 2.24512 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.95807 -0.00001 0.00000 0.00516 0.00517 2.96324 D3 -2.95807 0.00001 0.00000 -0.00516 -0.00517 -2.96324 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02588 0.00000 0.00000 -0.00059 -0.00058 0.02529 D6 -3.13333 0.00001 0.00000 -0.00007 -0.00007 -3.13340 D7 2.98064 -0.00001 0.00000 0.00501 0.00500 2.98564 D8 -0.17856 -0.00001 0.00000 0.00552 0.00552 -0.17305 D9 2.85547 0.00000 0.00000 0.00734 0.00734 2.86282 D10 0.78874 -0.00004 0.00000 0.00534 0.00535 0.79409 D11 -0.65577 -0.00031 0.00000 0.01527 0.01528 -0.64050 D12 -0.09615 0.00000 0.00000 0.00193 0.00193 -0.09422 D13 -2.16288 -0.00003 0.00000 -0.00006 -0.00006 -2.16294 D14 2.67579 -0.00030 0.00000 0.00986 0.00986 2.68565 D15 -0.02588 0.00000 0.00000 0.00059 0.00058 -0.02529 D16 3.13333 -0.00001 0.00000 0.00007 0.00007 3.13340 D17 -2.98064 0.00001 0.00000 -0.00501 -0.00500 -2.98564 D18 0.17856 0.00001 0.00000 -0.00552 -0.00552 0.17305 D19 -2.85547 0.00000 0.00000 -0.00734 -0.00734 -2.86282 D20 -0.78874 0.00004 0.00000 -0.00534 -0.00535 -0.79409 D21 0.65577 0.00031 0.00000 -0.01527 -0.01528 0.64050 D22 0.09615 0.00000 0.00000 -0.00193 -0.00193 0.09422 D23 2.16288 0.00003 0.00000 0.00006 0.00006 2.16294 D24 -2.67579 0.00030 0.00000 -0.00986 -0.00986 -2.68565 D25 0.02654 0.00000 0.00000 -0.00059 -0.00059 0.02595 D26 -3.12017 -0.00001 0.00000 -0.00057 -0.00057 -3.12074 D27 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D28 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D31 -3.13667 0.00001 0.00000 -0.00002 -0.00002 -3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02654 0.00000 0.00000 0.00059 0.00059 -0.02595 D34 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13348 D35 3.12017 0.00001 0.00000 0.00057 0.00057 3.12074 D36 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D37 -0.87714 -0.00014 0.00000 -0.00310 -0.00309 -0.88023 D38 -1.34474 -0.00010 0.00000 -0.00245 -0.00244 -1.34718 D39 -2.68371 -0.00013 0.00000 0.00292 0.00290 -2.68081 D40 1.02372 -0.00002 0.00000 -0.00206 -0.00206 1.02166 D41 -3.05988 -0.00007 0.00000 -0.00294 -0.00293 -3.06281 D42 2.75570 -0.00003 0.00000 -0.00229 -0.00228 2.75342 D43 1.41673 -0.00006 0.00000 0.00308 0.00306 1.41979 D44 -1.15903 0.00005 0.00000 -0.00190 -0.00190 -1.16092 D45 0.87714 0.00014 0.00000 0.00310 0.00309 0.88023 D46 1.34474 0.00010 0.00000 0.00245 0.00244 1.34718 D47 2.68371 0.00013 0.00000 -0.00292 -0.00290 2.68081 D48 -1.02372 0.00002 0.00000 0.00206 0.00206 -1.02166 D49 3.05988 0.00007 0.00000 0.00294 0.00293 3.06281 D50 -2.75570 0.00003 0.00000 0.00229 0.00228 -2.75342 D51 -1.41673 0.00006 0.00000 -0.00307 -0.00306 -1.41979 D52 1.15903 -0.00005 0.00000 0.00190 0.00190 1.16092 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.019161 0.001800 NO RMS Displacement 0.004045 0.001200 NO Predicted change in Energy= 2.369323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654725 -0.730001 0.648606 2 6 0 0.654724 0.729993 0.648615 3 6 0 1.798777 1.413587 0.058902 4 6 0 2.848498 0.724013 -0.449296 5 6 0 2.848499 -0.724002 -0.449306 6 6 0 1.798780 -1.413584 0.058885 7 6 0 -0.484916 -1.413627 0.998126 8 6 0 -0.484918 1.413613 0.998144 9 1 0 1.781050 2.503338 0.059106 10 1 0 3.714056 1.231825 -0.873584 11 1 0 3.714058 -1.231807 -0.873600 12 1 0 1.781055 -2.503335 0.059074 13 1 0 -0.601482 -2.466255 0.766995 14 1 0 -0.601487 2.466243 0.767026 15 16 0 -1.815028 0.000000 -0.361334 16 1 0 -1.175771 -1.091962 1.771674 17 1 0 -1.175773 1.091936 1.771688 18 8 0 -3.127700 -0.000005 0.194852 19 8 0 -1.430378 0.000009 -1.732226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459993 0.000000 3 C 2.500314 1.457367 0.000000 4 C 2.851699 2.453180 1.354877 0.000000 5 C 2.453180 2.851699 2.435052 1.448016 0.000000 6 C 1.457367 2.500314 2.827171 2.435052 1.354877 7 C 1.374151 2.452762 3.753735 4.216181 3.698959 8 C 2.452762 1.374151 2.469299 3.698959 4.216181 9 H 3.474276 2.181945 1.089895 2.136332 3.437100 10 H 3.940219 3.453757 2.137958 1.089534 2.180473 11 H 3.453757 3.940219 3.396465 2.180473 1.089534 12 H 2.181945 3.474276 3.916962 3.437100 2.136332 13 H 2.146311 3.436287 4.616905 4.853817 4.051815 14 H 3.436287 2.146311 2.714920 4.051815 4.853817 15 S 2.766326 2.766326 3.903128 4.720213 4.720213 16 H 2.177846 2.816290 4.249623 4.942187 4.611171 17 H 2.816290 2.177846 3.447469 4.611171 4.942187 18 O 3.878857 3.878857 5.127075 6.054261 6.054261 19 O 3.247912 3.247912 3.953958 4.525359 4.525359 6 7 8 9 10 6 C 0.000000 7 C 2.469299 0.000000 8 C 3.753735 2.827240 0.000000 9 H 3.916962 4.621577 2.684009 0.000000 10 H 3.396465 5.304063 4.600848 2.494628 0.000000 11 H 2.137958 4.600848 5.304063 4.307873 2.463633 12 H 1.089895 2.684009 4.621577 5.006673 4.307873 13 H 2.714920 1.083990 3.888495 5.556475 5.915333 14 H 4.616905 3.888495 1.083990 2.485761 4.779048 15 S 3.903128 2.369741 2.369741 4.401732 5.687756 16 H 3.447469 1.085875 2.711739 4.960026 6.025594 17 H 4.249623 2.711739 1.085875 3.696998 5.561246 18 O 5.127075 3.102884 3.102884 5.511894 7.033391 19 O 3.953958 3.216690 3.216690 4.448460 5.359090 11 12 13 14 15 11 H 0.000000 12 H 2.494628 0.000000 13 H 4.779048 2.485761 0.000000 14 H 5.915333 5.556475 4.932498 0.000000 15 S 5.687756 4.401732 2.971234 2.971234 0.000000 16 H 5.561246 3.696998 1.796627 3.741650 2.480071 17 H 6.025594 4.960026 3.741650 1.796627 2.480071 18 O 7.033391 5.511894 3.576523 3.576523 1.425641 19 O 5.359090 4.448460 3.607719 3.607719 1.423834 16 17 18 19 16 H 0.000000 17 H 2.183898 0.000000 18 O 2.736561 2.736561 0.000000 19 O 3.678932 3.678932 2.567982 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 0.656023 0.729997 -0.645303 2 6 0 0.656023 -0.729997 -0.645303 3 6 0 1.801633 -1.413586 -0.058616 4 6 0 2.852695 -0.724008 0.446798 5 6 0 2.852696 0.724008 0.446798 6 6 0 1.801633 1.413586 -0.058616 7 6 0 -0.484540 1.413620 -0.991810 8 6 0 -0.484540 -1.413620 -0.991810 9 1 0 1.783907 -2.503337 -0.058766 10 1 0 3.719374 -1.231816 0.868796 11 1 0 3.719374 1.231816 0.868796 12 1 0 1.783907 2.503336 -0.058766 13 1 0 -0.600495 2.466249 -0.760377 14 1 0 -0.600496 -2.466249 -0.760377 15 16 0 -1.811048 0.000000 0.371176 16 1 0 -1.177441 1.091949 -1.763523 17 1 0 -1.177440 -1.091949 -1.763523 18 8 0 -3.125188 0.000000 -0.181533 19 8 0 -1.422770 0.000000 1.741045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039465 0.7010162 0.6546256 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6914350215 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000333 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400102045847E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194430 -0.000160097 0.000081673 2 6 -0.000194447 0.000160106 0.000081687 3 6 0.000072029 0.000007092 -0.000060834 4 6 -0.000036366 0.000080703 0.000013656 5 6 -0.000036373 -0.000080706 0.000013658 6 6 0.000072034 -0.000007088 -0.000060839 7 6 0.000318609 -0.000010758 0.000110289 8 6 0.000318630 0.000010747 0.000110281 9 1 0.000000709 0.000001344 0.000001401 10 1 0.000002233 0.000000897 0.000001185 11 1 0.000002234 -0.000000897 0.000001184 12 1 0.000000708 -0.000001343 0.000001400 13 1 -0.000011710 0.000007835 -0.000009147 14 1 -0.000011710 -0.000007835 -0.000009149 15 16 -0.000222357 0.000000004 -0.000151177 16 1 -0.000035813 0.000014235 -0.000050851 17 1 -0.000035815 -0.000014235 -0.000050853 18 8 -0.000029221 -0.000000002 -0.000001806 19 8 0.000021055 0.000000000 -0.000021756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318630 RMS 0.000092199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174602 RMS 0.000037480 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04082 0.00524 0.00596 0.00701 0.00830 Eigenvalues --- 0.00863 0.01058 0.01399 0.01583 0.01608 Eigenvalues --- 0.01739 0.01967 0.02115 0.02226 0.02305 Eigenvalues --- 0.02552 0.02864 0.03020 0.03204 0.03509 Eigenvalues --- 0.03616 0.04361 0.06525 0.07899 0.10242 Eigenvalues --- 0.10354 0.10916 0.11042 0.11053 0.11462 Eigenvalues --- 0.14752 0.14852 0.15949 0.22825 0.23455 Eigenvalues --- 0.25898 0.26182 0.26973 0.27097 0.27502 Eigenvalues --- 0.27975 0.30246 0.36506 0.38657 0.42335 Eigenvalues --- 0.49919 0.52529 0.57221 0.61182 0.64371 Eigenvalues --- 0.70761 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 0.52580 0.52580 -0.29713 0.29713 -0.24557 D14 R19 R20 A29 R5 1 0.24557 0.11115 0.11115 -0.10983 -0.09207 RFO step: Lambda0=1.976868937D-06 Lambda=-5.91477477D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066207 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75899 0.00011 0.00000 -0.00028 -0.00028 2.75871 R2 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R3 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R4 2.75402 0.00006 0.00000 -0.00011 -0.00011 2.75391 R5 2.59677 -0.00017 0.00000 0.00025 0.00025 2.59702 R6 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R14 4.47816 0.00014 0.00000 -0.00322 -0.00322 4.47494 R15 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R16 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R17 4.47816 0.00014 0.00000 -0.00322 -0.00322 4.47494 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R20 4.68665 0.00000 0.00000 -0.00136 -0.00136 4.68529 R21 2.69407 0.00003 0.00000 0.00014 0.00014 2.69421 R22 2.69066 0.00003 0.00000 0.00018 0.00018 2.69084 A1 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A2 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A3 2.11837 0.00000 0.00000 0.00014 0.00014 2.11851 A4 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A5 2.09150 0.00001 0.00000 -0.00034 -0.00034 2.09116 A6 2.11837 0.00000 0.00000 0.00014 0.00014 2.11851 A7 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A8 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A11 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A17 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A20 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A21 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A22 1.97860 -0.00003 0.00000 -0.00068 -0.00068 1.97792 A23 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A24 2.11536 0.00000 0.00000 -0.00015 -0.00015 2.11521 A25 1.59361 0.00003 0.00000 0.00077 0.00077 1.59438 A26 2.16696 0.00003 0.00000 -0.00006 -0.00006 2.16690 A27 1.97860 -0.00003 0.00000 -0.00068 -0.00068 1.97792 A28 1.95103 -0.00002 0.00000 -0.00011 -0.00011 1.95092 A29 1.27834 -0.00006 0.00000 0.00064 0.00064 1.27898 A30 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A31 1.86816 0.00002 0.00000 0.00122 0.00122 1.86939 A32 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A33 1.18594 -0.00002 0.00000 0.00066 0.00066 1.18660 A34 1.86816 0.00002 0.00000 0.00122 0.00122 1.86939 A35 1.98309 -0.00001 0.00000 -0.00068 -0.00068 1.98241 A36 0.91184 0.00000 0.00000 0.00057 0.00057 0.91241 A37 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A38 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A39 1.47243 0.00002 0.00000 0.00121 0.00121 1.47364 A40 2.43173 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A41 2.24512 0.00000 0.00000 -0.00090 -0.00090 2.24422 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96324 0.00000 0.00000 -0.00077 -0.00077 2.96247 D3 -2.96324 0.00000 0.00000 0.00077 0.00077 -2.96247 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D7 2.98564 0.00000 0.00000 -0.00078 -0.00078 2.98486 D8 -0.17305 0.00000 0.00000 -0.00083 -0.00083 -0.17388 D9 2.86282 0.00000 0.00000 -0.00120 -0.00120 2.86162 D10 0.79409 0.00000 0.00000 -0.00085 -0.00085 0.79325 D11 -0.64050 0.00006 0.00000 -0.00233 -0.00233 -0.64282 D12 -0.09422 0.00000 0.00000 -0.00039 -0.00039 -0.09461 D13 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16298 D14 2.68565 0.00006 0.00000 -0.00152 -0.00152 2.68413 D15 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D17 -2.98564 0.00000 0.00000 0.00078 0.00078 -2.98486 D18 0.17305 0.00000 0.00000 0.00083 0.00083 0.17388 D19 -2.86282 0.00000 0.00000 0.00120 0.00120 -2.86162 D20 -0.79409 0.00000 0.00000 0.00085 0.00085 -0.79325 D21 0.64050 -0.00006 0.00000 0.00233 0.00233 0.64282 D22 0.09422 0.00000 0.00000 0.00039 0.00039 0.09461 D23 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D24 -2.68565 -0.00006 0.00000 0.00152 0.00152 -2.68413 D25 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D26 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.88023 0.00003 0.00000 0.00048 0.00048 -0.87974 D38 -1.34718 0.00002 0.00000 0.00038 0.00038 -1.34681 D39 -2.68081 0.00002 0.00000 -0.00069 -0.00069 -2.68151 D40 1.02166 0.00000 0.00000 0.00008 0.00008 1.02174 D41 -3.06281 0.00001 0.00000 0.00046 0.00046 -3.06235 D42 2.75342 0.00000 0.00000 0.00035 0.00035 2.75377 D43 1.41979 0.00001 0.00000 -0.00071 -0.00071 1.41908 D44 -1.16092 -0.00001 0.00000 0.00006 0.00006 -1.16087 D45 0.88023 -0.00003 0.00000 -0.00048 -0.00048 0.87974 D46 1.34718 -0.00002 0.00000 -0.00038 -0.00038 1.34681 D47 2.68081 -0.00002 0.00000 0.00069 0.00069 2.68151 D48 -1.02166 0.00000 0.00000 -0.00008 -0.00008 -1.02173 D49 3.06281 -0.00001 0.00000 -0.00046 -0.00046 3.06235 D50 -2.75342 0.00000 0.00000 -0.00035 -0.00035 -2.75377 D51 -1.41979 -0.00001 0.00000 0.00071 0.00071 -1.41908 D52 1.16092 0.00001 0.00000 -0.00006 -0.00006 1.16087 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002965 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy= 6.927428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654961 -0.729927 0.648734 2 6 0 0.654960 0.729919 0.648743 3 6 0 1.798869 1.413581 0.058981 4 6 0 2.848604 0.723997 -0.449267 5 6 0 2.848605 -0.723987 -0.449277 6 6 0 1.798872 -1.413579 0.058963 7 6 0 -0.485250 -1.413215 0.997579 8 6 0 -0.485253 1.413201 0.997597 9 1 0 1.781128 2.503328 0.059197 10 1 0 3.714138 1.231836 -0.873572 11 1 0 3.714141 -1.231818 -0.873588 12 1 0 1.781133 -2.503326 0.059165 13 1 0 -0.602314 -2.465577 0.765426 14 1 0 -0.602319 2.465566 0.765457 15 16 0 -1.814774 0.000000 -0.359914 16 1 0 -1.175415 -1.092278 1.772065 17 1 0 -1.175418 1.092252 1.772078 18 8 0 -3.128154 -0.000005 0.194784 19 8 0 -1.429746 0.000009 -1.730802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453684 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.146355 3.435920 4.616559 4.853627 4.051849 14 H 3.435920 2.146355 2.715048 4.051849 4.853627 15 S 2.765819 2.765819 3.902832 4.720089 4.720089 16 H 2.177946 2.816474 4.249747 4.942257 4.611154 17 H 2.816474 2.177946 3.447367 4.611154 4.942257 18 O 3.879539 3.879539 5.127595 6.054801 6.054801 19 O 3.246691 3.246691 3.952906 4.524464 4.524464 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715048 1.084004 3.887483 5.556039 5.915145 14 H 4.616559 3.887483 1.084004 2.486171 4.779153 15 S 3.902832 2.368036 2.368037 4.401456 5.687718 16 H 3.447367 1.085890 2.711742 4.960186 6.025664 17 H 4.249747 2.711742 1.085890 3.696790 5.561178 18 O 5.127595 3.102674 3.102674 5.512360 7.033903 19 O 3.952906 3.214551 3.214551 4.447518 5.358339 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486171 0.000000 14 H 5.915145 5.556039 4.931143 0.000000 15 S 5.687717 4.401455 2.969094 2.969094 0.000000 16 H 5.561178 3.696790 1.796585 3.741650 2.479351 17 H 6.025664 4.960186 3.741650 1.796585 2.479351 18 O 7.033902 5.512360 3.575549 3.575549 1.425713 19 O 5.358338 4.447517 3.604846 3.604847 1.423931 16 17 18 19 16 H 0.000000 17 H 2.184530 0.000000 18 O 2.737529 2.737529 0.000000 19 O 3.678022 3.678023 2.567581 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 0.656047 0.729923 -0.645263 2 6 0 0.656047 -0.729923 -0.645262 3 6 0 1.801645 -1.413580 -0.058781 4 6 0 2.852833 -0.723992 0.446448 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801644 1.413580 -0.058781 7 6 0 -0.485162 1.413207 -0.990839 8 6 0 -0.485161 -1.413208 -0.990838 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 1 0 3.719581 1.231828 0.868270 12 1 0 1.783904 2.503327 -0.058940 13 1 0 -0.601560 2.465571 -0.758358 14 1 0 -0.601560 -2.465572 -0.758357 15 16 0 -1.810783 0.000000 0.370473 16 1 0 -1.177546 1.092264 -1.763339 17 1 0 -1.177546 -1.092266 -1.763338 18 8 0 -3.125750 0.000000 -0.180453 19 8 0 -1.421823 0.000001 1.740251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011204 0.6546370 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116854024 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 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) = 0.400173705845E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006242 -0.000005307 0.000002754 2 6 -0.000006251 0.000005311 0.000002751 3 6 0.000002337 0.000000425 -0.000002172 4 6 -0.000001116 0.000002679 0.000000379 5 6 -0.000001113 -0.000002681 0.000000380 6 6 0.000002337 -0.000000424 -0.000002170 7 6 0.000009515 -0.000000334 0.000004313 8 6 0.000009518 0.000000334 0.000004314 9 1 0.000000052 0.000000056 0.000000096 10 1 0.000000082 0.000000035 0.000000043 11 1 0.000000083 -0.000000034 0.000000044 12 1 0.000000053 -0.000000057 0.000000098 13 1 -0.000000510 0.000000387 -0.000000558 14 1 -0.000000510 -0.000000389 -0.000000556 15 16 -0.000005692 -0.000000011 -0.000005453 16 1 -0.000000862 0.000000197 -0.000001642 17 1 -0.000000860 -0.000000194 -0.000001642 18 8 -0.000000898 0.000000005 0.000000194 19 8 0.000000077 0.000000004 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009518 RMS 0.000002898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005431 RMS 0.000001183 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03915 0.00524 0.00596 0.00697 0.00831 Eigenvalues --- 0.00863 0.01058 0.01399 0.01506 0.01608 Eigenvalues --- 0.01740 0.01967 0.02137 0.02226 0.02306 Eigenvalues --- 0.02552 0.02864 0.03023 0.03212 0.03509 Eigenvalues --- 0.03610 0.04343 0.06524 0.07898 0.10257 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11462 Eigenvalues --- 0.14752 0.14852 0.15949 0.22825 0.23457 Eigenvalues --- 0.25899 0.26182 0.26975 0.27097 0.27502 Eigenvalues --- 0.27975 0.30250 0.36544 0.38657 0.42335 Eigenvalues --- 0.49919 0.52530 0.57221 0.61210 0.64371 Eigenvalues --- 0.70761 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 0.52674 0.52673 -0.29561 0.29560 -0.24154 D14 R19 R20 A29 R5 1 0.24154 0.11665 0.11665 -0.10928 -0.09026 RFO step: Lambda0=1.961065730D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 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 2.10477 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 2.11904 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 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D10 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D11 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D13 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D21 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D43 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D44 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D48 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D51 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy= 6.973009D-10 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) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -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) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -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) 121.1927 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3262 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3262 -DE/DX = 0.0 ! ! A28 A(14,8,17) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2799 -DE/DX = 0.0 ! ! A30 A(7,15,17) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,15,18) 107.1079 -DE/DX = 0.0 ! ! A32 A(7,15,19) 113.584 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,18) 107.1079 -DE/DX = 0.0 ! ! A35 A(8,15,19) 113.584 -DE/DX = 0.0 ! ! A36 A(16,15,17) 52.2773 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4334 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3002 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4334 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3002 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.5843 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7373 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9587 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -36.8311 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4209 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 153.7893 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9587 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 36.8311 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4209 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,17) -77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) -153.639 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) 58.5411 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 157.7796 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) 81.307 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) -66.5129 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) 153.639 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) -58.5411 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4595 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -157.7796 -DE/DX = 0.0 ! ! D51 D(14,8,15,18) -81.307 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) 66.5129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654961 -0.729927 0.648734 2 6 0 0.654960 0.729919 0.648743 3 6 0 1.798869 1.413581 0.058981 4 6 0 2.848604 0.723997 -0.449267 5 6 0 2.848605 -0.723987 -0.449277 6 6 0 1.798872 -1.413579 0.058963 7 6 0 -0.485250 -1.413215 0.997579 8 6 0 -0.485253 1.413201 0.997597 9 1 0 1.781128 2.503328 0.059197 10 1 0 3.714138 1.231836 -0.873572 11 1 0 3.714141 -1.231818 -0.873588 12 1 0 1.781133 -2.503326 0.059165 13 1 0 -0.602314 -2.465577 0.765426 14 1 0 -0.602319 2.465566 0.765457 15 16 0 -1.814774 0.000000 -0.359914 16 1 0 -1.175415 -1.092278 1.772065 17 1 0 -1.175418 1.092252 1.772078 18 8 0 -3.128154 -0.000005 0.194784 19 8 0 -1.429746 0.000009 -1.730802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453684 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.146355 3.435920 4.616559 4.853627 4.051849 14 H 3.435920 2.146355 2.715048 4.051849 4.853627 15 S 2.765819 2.765819 3.902832 4.720089 4.720089 16 H 2.177946 2.816474 4.249747 4.942257 4.611154 17 H 2.816474 2.177946 3.447367 4.611154 4.942257 18 O 3.879539 3.879539 5.127595 6.054801 6.054801 19 O 3.246691 3.246691 3.952906 4.524464 4.524464 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715048 1.084004 3.887483 5.556039 5.915145 14 H 4.616559 3.887483 1.084004 2.486171 4.779153 15 S 3.902832 2.368036 2.368036 4.401456 5.687718 16 H 3.447367 1.085890 2.711742 4.960186 6.025664 17 H 4.249747 2.711742 1.085890 3.696790 5.561178 18 O 5.127595 3.102674 3.102674 5.512360 7.033903 19 O 3.952906 3.214551 3.214551 4.447518 5.358339 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486171 0.000000 14 H 5.915145 5.556039 4.931143 0.000000 15 S 5.687717 4.401455 2.969094 2.969094 0.000000 16 H 5.561178 3.696790 1.796585 3.741650 2.479351 17 H 6.025664 4.960186 3.741650 1.796585 2.479351 18 O 7.033902 5.512360 3.575549 3.575549 1.425713 19 O 5.358338 4.447517 3.604846 3.604847 1.423931 16 17 18 19 16 H 0.000000 17 H 2.184530 0.000000 18 O 2.737529 2.737529 0.000000 19 O 3.678022 3.678023 2.567581 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 0.656047 0.729923 -0.645263 2 6 0 0.656047 -0.729923 -0.645262 3 6 0 1.801645 -1.413580 -0.058781 4 6 0 2.852833 -0.723992 0.446448 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801644 1.413580 -0.058781 7 6 0 -0.485162 1.413207 -0.990839 8 6 0 -0.485161 -1.413208 -0.990838 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 1 0 3.719581 1.231828 0.868270 12 1 0 1.783904 2.503327 -0.058940 13 1 0 -0.601560 2.465571 -0.758358 14 1 0 -0.601560 -2.465572 -0.758357 15 16 0 -1.810783 0.000000 0.370473 16 1 0 -1.177546 1.092264 -1.763339 17 1 0 -1.177546 -1.092266 -1.763338 18 8 0 -3.125750 0.000000 -0.180453 19 8 0 -1.421823 0.000001 1.740251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011204 0.6546370 ********************************************************************** 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 -- -1.17909 -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 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 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 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 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 4.172170 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 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 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 0.844514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659637 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672865 19 O 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643899 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340363 16 H 0.175703 17 H 0.175703 18 O -0.672865 19 O -0.643899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 15 S 1.340363 18 O -0.672865 19 O -0.643899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116854024D+02 E-N=-6.035222925244D+02 KE=-3.434125075039D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.654961014,-0.7299267854,0.64 87336837|C,0.6549595806,0.7299191999,0.6487429863|C,1.7988692715,1.413 5809335,0.0589807894|C,2.8486038072,0.7239974552,-0.4492673097|C,2.848 6051658,-0.7239867124,-0.4492766667|C,1.7988719751,-1.4135787396,0.058 9626103|C,-0.4852500078,-1.4132149755,0.9975789231|C,-0.4852528483,1.4 132006876,0.997596773|H,1.7811279751,2.5033279877,0.0591969895|H,3.714 1382696,1.2318362458,-0.8735715429|H,3.7141405516,-1.2318183966,-0.873 5875277|H,1.7811327355,-2.5033258289,0.0591647393|H,-0.6023138868,-2.4 655772363,0.7654261473|H,-0.6023188063,2.465565656,0.7654573038|S,-1.8 147735668,0.000000059,-0.3599139999|H,-1.1754154906,-1.0922776815,1.77 20645132|H,-1.1754177718,1.0922521913,1.7720782245|O,-3.1281544805,-0. 0000048874,0.1947835698|O,-1.4297464872,0.0000088393,-1.7308022062||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.036e-009|RMSF=2.8 98e-006|Dipole=1.2699601,-0.0000032,0.7646953|PG=C01 [X(C8H8O2S1)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:42:42 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.654961014,-0.7299267854,0.6487336837 C,0,0.6549595806,0.7299191999,0.6487429863 C,0,1.7988692715,1.4135809335,0.0589807894 C,0,2.8486038072,0.7239974552,-0.4492673097 C,0,2.8486051658,-0.7239867124,-0.4492766667 C,0,1.7988719751,-1.4135787396,0.0589626103 C,0,-0.4852500078,-1.4132149755,0.9975789231 C,0,-0.4852528483,1.4132006876,0.997596773 H,0,1.7811279751,2.5033279877,0.0591969895 H,0,3.7141382696,1.2318362458,-0.8735715429 H,0,3.7141405516,-1.2318183966,-0.8735875277 H,0,1.7811327355,-2.5033258289,0.0591647393 H,0,-0.6023138868,-2.4655772363,0.7654261473 H,0,-0.6023188063,2.465565656,0.7654573038 S,0,-1.8147735668,0.000000059,-0.3599139999 H,0,-1.1754154906,-1.0922776815,1.7720645132 H,0,-1.1754177718,1.0922521913,1.7720782245 O,0,-3.1281544805,-0.0000048874,0.1947835698 O,0,-1.4297464872,0.0000088393,-1.7308022062 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) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8145 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) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 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) 121.1927 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 124.154 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3262 calculate D2E/DX2 analytically ! ! A23 A(13,7,16) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3514 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 124.154 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3262 calculate D2E/DX2 analytically ! ! A28 A(14,8,17) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2799 calculate D2E/DX2 analytically ! ! A30 A(7,15,17) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(7,15,18) 107.1079 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 113.584 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(8,15,18) 107.1079 calculate D2E/DX2 analytically ! ! A35 A(8,15,19) 113.584 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 52.2773 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 84.4334 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3002 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4334 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 139.3002 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 128.5843 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7373 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7373 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0201 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9627 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9587 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4497 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,16) -36.8311 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4209 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9299 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,16) 153.7893 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0201 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9627 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9587 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4497 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 36.8311 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4209 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9299 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -153.7893 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5353 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7193 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4056 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,17) -77.1664 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,18) -153.639 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) 58.5411 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4595 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 157.7796 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,18) 81.307 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) -66.5129 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4056 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) 77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,18) 153.639 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,19) -58.5411 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4595 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -157.7796 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,18) -81.307 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,19) 66.5129 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 0.654961 -0.729927 0.648734 2 6 0 0.654960 0.729919 0.648743 3 6 0 1.798869 1.413581 0.058981 4 6 0 2.848604 0.723997 -0.449267 5 6 0 2.848605 -0.723987 -0.449277 6 6 0 1.798872 -1.413579 0.058963 7 6 0 -0.485250 -1.413215 0.997579 8 6 0 -0.485253 1.413201 0.997597 9 1 0 1.781128 2.503328 0.059197 10 1 0 3.714138 1.231836 -0.873572 11 1 0 3.714141 -1.231818 -0.873588 12 1 0 1.781133 -2.503326 0.059165 13 1 0 -0.602314 -2.465577 0.765426 14 1 0 -0.602319 2.465566 0.765457 15 16 0 -1.814774 0.000000 -0.359914 16 1 0 -1.175415 -1.092278 1.772065 17 1 0 -1.175418 1.092252 1.772078 18 8 0 -3.128154 -0.000005 0.194784 19 8 0 -1.429746 0.000009 -1.730802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459846 0.000000 3 C 2.500192 1.457306 0.000000 4 C 2.851591 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457306 2.500192 2.827160 2.435050 1.354911 7 C 1.374284 2.452507 3.753524 4.216115 3.699056 8 C 2.452507 1.374284 2.469456 3.699056 4.216115 9 H 3.474153 2.181925 1.089891 2.136366 3.437094 10 H 3.940113 3.453684 2.137976 1.089534 2.180463 11 H 3.453684 3.940113 3.396481 2.180463 1.089534 12 H 2.181925 3.474153 3.916947 3.437094 2.136366 13 H 2.146355 3.435920 4.616559 4.853627 4.051849 14 H 3.435920 2.146355 2.715048 4.051849 4.853627 15 S 2.765819 2.765819 3.902832 4.720089 4.720089 16 H 2.177946 2.816474 4.249747 4.942257 4.611154 17 H 2.816474 2.177946 3.447367 4.611154 4.942257 18 O 3.879539 3.879539 5.127595 6.054801 6.054801 19 O 3.246691 3.246691 3.952906 4.524464 4.524464 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753524 2.826416 0.000000 9 H 3.916947 4.621292 2.684298 0.000000 10 H 3.396481 5.303995 4.600984 2.494650 0.000000 11 H 2.137976 4.600984 5.303995 4.307893 2.463655 12 H 1.089891 2.684298 4.621292 5.006654 4.307893 13 H 2.715048 1.084004 3.887483 5.556039 5.915145 14 H 4.616559 3.887483 1.084004 2.486171 4.779153 15 S 3.902832 2.368036 2.368036 4.401456 5.687718 16 H 3.447367 1.085890 2.711742 4.960186 6.025664 17 H 4.249747 2.711742 1.085890 3.696790 5.561178 18 O 5.127595 3.102674 3.102674 5.512360 7.033903 19 O 3.952906 3.214551 3.214551 4.447518 5.358339 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.779153 2.486171 0.000000 14 H 5.915145 5.556039 4.931143 0.000000 15 S 5.687717 4.401455 2.969094 2.969094 0.000000 16 H 5.561178 3.696790 1.796585 3.741650 2.479351 17 H 6.025664 4.960186 3.741650 1.796585 2.479351 18 O 7.033902 5.512360 3.575549 3.575549 1.425713 19 O 5.358338 4.447517 3.604846 3.604847 1.423931 16 17 18 19 16 H 0.000000 17 H 2.184530 0.000000 18 O 2.737529 2.737529 0.000000 19 O 3.678022 3.678023 2.567581 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 0.656047 0.729923 -0.645263 2 6 0 0.656047 -0.729923 -0.645262 3 6 0 1.801645 -1.413580 -0.058781 4 6 0 2.852833 -0.723992 0.446448 5 6 0 2.852833 0.723992 0.446448 6 6 0 1.801644 1.413580 -0.058781 7 6 0 -0.485162 1.413207 -0.990839 8 6 0 -0.485161 -1.413208 -0.990838 9 1 0 1.783904 -2.503327 -0.058939 10 1 0 3.719582 -1.231827 0.868270 11 1 0 3.719581 1.231828 0.868270 12 1 0 1.783904 2.503327 -0.058940 13 1 0 -0.601560 2.465571 -0.758358 14 1 0 -0.601560 -2.465572 -0.758357 15 16 0 -1.810783 0.000000 0.370473 16 1 0 -1.177546 1.092264 -1.763339 17 1 0 -1.177546 -1.092266 -1.763338 18 8 0 -3.125750 0.000000 -0.180453 19 8 0 -1.421823 0.000001 1.740251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052777 0.7011204 0.6546370 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116854024 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Cheletropic_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173705799E-02 A.U. after 2 cycles NFock= 1 Conv=0.76D-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=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-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=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-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 -- -1.17909 -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 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 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 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172170 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 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 4.172170 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 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 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 0.844514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659637 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672865 19 O 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643899 Mulliken charges: 1 1 C 0.051209 2 C 0.051209 3 C -0.172170 4 C -0.125512 5 C -0.125512 6 C -0.172170 7 C -0.412627 8 C -0.412627 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165884 14 H 0.165884 15 S 1.340363 16 H 0.175703 17 H 0.175703 18 O -0.672865 19 O -0.643899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051209 3 C -0.016684 4 C 0.024715 5 C 0.024715 6 C -0.016684 7 C -0.071040 8 C -0.071040 15 S 1.340363 18 O -0.672865 19 O -0.643899 APT charges: 1 1 C -0.081976 2 C -0.081976 3 C -0.166467 4 C -0.161549 5 C -0.161549 6 C -0.166467 7 C -0.264694 8 C -0.264694 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.220283 14 H 0.220283 15 S 1.671519 16 H 0.123266 17 H 0.123266 18 O -0.955816 19 O -0.792358 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081976 2 C -0.081976 3 C 0.012537 4 C 0.028914 5 C 0.028914 6 C 0.012537 7 C 0.078855 8 C 0.078855 15 S 1.671519 18 O -0.955816 19 O -0.792358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377116854024D+02 E-N=-6.035222925371D+02 KE=-3.434125075195D+01 Exact polarizability: 160.780 0.000 107.373 19.759 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 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 --- -486.5841 -1.6255 -1.5223 -0.2527 -0.0181 0.8009 Low frequencies --- 1.4213 73.6306 77.7396 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2121254 77.6699191 29.4634746 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 -- -486.5841 73.6306 77.7396 Red. masses -- 5.9708 7.6309 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 10.2026 3.4689 1.5960 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 0.07 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 -0.09 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 -0.01 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 17 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9612 149.9220 165.3642 Red. masses -- 6.5299 10.1532 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9907 16.4986 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 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 16 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 17 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6210 241.4282 287.6646 Red. masses -- 5.2896 13.2163 3.8464 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2494 83.8108 24.9355 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 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 17 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 18 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 19 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2077 410.2180 442.5058 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4881 0.5065 0.9950 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 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 17 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 18 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2674 486.3358 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.1010 0.3609 1.1512 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 -0.06 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 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 17 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 18 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 19 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2468 729.4195 741.3097 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3456 0.0047 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 -0.02 0.06 -0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 16 1 0.16 -0.06 -0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 17 1 -0.16 -0.06 0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0149 820.6276 859.5254 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9790 2.3848 6.3431 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 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 17 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3095 944.5331 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6565 7.1863 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 -0.11 0.02 -0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 0.31 0.05 0.20 0.33 0.06 0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 17 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 18 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6676 976.2045 985.6467 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.3294 194.9171 0.0189 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 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 1 0.03 0.21 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 17 1 0.03 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 18 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 19 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1417 1049.1255 1103.5158 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3469 2.1927 3.3094 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 -0.01 0.00 0.00 -0.08 0.15 -0.03 5 6 0.01 0.00 0.00 0.01 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 0.25 0.15 -0.35 0.29 0.11 -0.31 0.04 -0.01 0.03 14 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 0.04 0.01 0.03 15 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.30 0.19 -0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 17 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0156 1193.3612 1223.1987 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2420 1.5615 220.8413 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 -0.06 -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 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 17 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8146 1304.7061 1314.1227 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4115 56.0236 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 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 17 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7710 1381.9458 1449.3279 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9047 28.9106 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 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 17 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.4219 1640.6204 1652.0159 Red. masses -- 7.0154 9.5787 9.8629 Frc consts -- 9.7064 15.1905 15.8592 IR Inten -- 73.3449 3.5656 2.3311 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 0.08 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 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 17 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2828 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2373 90.0398 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 -0.02 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 14 1 -0.01 0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.02 0.39 0.15 0.42 0.38 0.14 0.42 17 1 0.01 0.00 -0.02 -0.39 0.15 -0.42 0.38 -0.14 0.42 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4835 53.1462 58.9203 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 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 17 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1151 249.3995 21.1311 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 0.36 0.00 0.00 0.20 0.00 13 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 17 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995632574.081882756.85799 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 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): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 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 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 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 0.188635D-43 -43.724379 -100.679102 Total V=0 0.613715D+17 16.787967 38.655722 Vib (Bot) 0.243569D-57 -57.613378 -132.659705 Vib (Bot) 1 0.279963D+01 0.447101 1.029488 Vib (Bot) 2 0.265006D+01 0.423256 0.974583 Vib (Bot) 3 0.209581D+01 0.321352 0.739939 Vib (Bot) 4 0.135253D+01 0.131146 0.301975 Vib (Bot) 5 0.122050D+01 0.086538 0.199261 Vib (Bot) 6 0.866188D+00 -0.062388 -0.143654 Vib (Bot) 7 0.811641D+00 -0.090636 -0.208697 Vib (Bot) 8 0.665623D+00 -0.176772 -0.407032 Vib (Bot) 9 0.498430D+00 -0.302396 -0.696293 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841142 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941906 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792442D+03 2.898968 6.675119 Vib (V=0) 1 0.334393D+01 0.524257 1.207147 Vib (V=0) 2 0.319682D+01 0.504718 1.162156 Vib (V=0) 3 0.265463D+01 0.424003 0.976304 Vib (V=0) 4 0.194199D+01 0.288247 0.663712 Vib (V=0) 5 0.181895D+01 0.259820 0.598258 Vib (V=0) 6 0.150014D+01 0.176132 0.405559 Vib (V=0) 7 0.145329D+01 0.162352 0.373830 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006239 -0.000005311 0.000002757 2 6 -0.000006248 0.000005314 0.000002755 3 6 0.000002335 0.000000424 -0.000002172 4 6 -0.000001115 0.000002677 0.000000379 5 6 -0.000001112 -0.000002679 0.000000380 6 6 0.000002334 -0.000000423 -0.000002171 7 6 0.000009514 -0.000000334 0.000004310 8 6 0.000009518 0.000000334 0.000004312 9 1 0.000000052 0.000000055 0.000000096 10 1 0.000000082 0.000000036 0.000000043 11 1 0.000000082 -0.000000035 0.000000044 12 1 0.000000053 -0.000000056 0.000000097 13 1 -0.000000510 0.000000387 -0.000000558 14 1 -0.000000510 -0.000000389 -0.000000556 15 16 -0.000005693 -0.000000013 -0.000005456 16 1 -0.000000862 0.000000197 -0.000001642 17 1 -0.000000860 -0.000000194 -0.000001643 18 8 -0.000000896 0.000000005 0.000000196 19 8 0.000000075 0.000000006 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009518 RMS 0.000002898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005430 RMS 0.000001183 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 --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 0.52912 0.52912 -0.29145 0.29145 -0.24289 D14 R19 R20 A29 R5 1 0.24289 0.11451 0.11451 -0.10810 -0.09881 Angle between quadratic step and forces= 115.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 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 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R20 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 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 2.10477 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 2.11904 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 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A41 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D3 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D6 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D7 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D8 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D9 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D10 0.79325 0.00000 0.00000 -0.00002 -0.00002 0.79322 D11 -0.64282 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D12 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D13 -2.16298 0.00000 0.00000 0.00001 0.00001 -2.16298 D14 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D15 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D16 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D18 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D19 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D20 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D21 0.64282 0.00000 0.00000 0.00008 0.00008 0.64290 D22 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D23 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D24 -2.68413 0.00000 0.00000 0.00005 0.00005 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D43 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D44 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D47 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D48 -1.02173 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 D51 -1.41908 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy= 6.986731D-10 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) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 2.4794 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8145 -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) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -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) 121.1927 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(1,7,16) 124.154 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3262 -DE/DX = 0.0 ! ! A23 A(13,7,16) 111.7794 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3514 -DE/DX = 0.0 ! ! A26 A(2,8,17) 124.154 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3262 -DE/DX = 0.0 ! ! A28 A(14,8,17) 111.7794 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2799 -DE/DX = 0.0 ! ! A30 A(7,15,17) 67.9871 -DE/DX = 0.0 ! ! A31 A(7,15,18) 107.1079 -DE/DX = 0.0 ! ! A32 A(7,15,19) 113.584 -DE/DX = 0.0 ! ! A33 A(8,15,16) 67.9871 -DE/DX = 0.0 ! ! A34 A(8,15,18) 107.1079 -DE/DX = 0.0 ! ! A35 A(8,15,19) 113.584 -DE/DX = 0.0 ! ! A36 A(16,15,17) 52.2773 -DE/DX = 0.0 ! ! A37 A(16,15,18) 84.4334 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3002 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4334 -DE/DX = 0.0 ! ! A40 A(17,15,19) 139.3002 -DE/DX = 0.0 ! ! A41 A(18,15,19) 128.5843 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7373 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0201 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9627 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9587 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4497 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -36.8311 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4209 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9299 -DE/DX = 0.0 ! ! D14 D(6,1,7,16) 153.7893 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0201 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9627 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9587 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4497 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 36.8311 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4209 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9299 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -153.7893 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5353 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4056 -DE/DX = 0.0 ! ! D38 D(1,7,15,17) -77.1664 -DE/DX = 0.0 ! ! D39 D(1,7,15,18) -153.639 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) 58.5411 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 157.7796 -DE/DX = 0.0 ! ! D43 D(13,7,15,18) 81.307 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) -66.5129 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4056 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) 77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,18) 153.639 -DE/DX = 0.0 ! ! D48 D(2,8,15,19) -58.5411 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4595 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -157.7796 -DE/DX = 0.0 ! ! D51 D(14,8,15,18) -81.307 -DE/DX = 0.0 ! ! D52 D(14,8,15,19) 66.5129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.654961014,-0.7299267854,0.6487336837|C,0.6 549595806,0.7299191999,0.6487429863|C,1.7988692715,1.4135809335,0.0589 807894|C,2.8486038072,0.7239974552,-0.4492673097|C,2.8486051658,-0.723 9867124,-0.4492766667|C,1.7988719751,-1.4135787396,0.0589626103|C,-0.4 852500078,-1.4132149755,0.9975789231|C,-0.4852528483,1.4132006876,0.99 7596773|H,1.7811279751,2.5033279877,0.0591969895|H,3.7141382696,1.2318 362458,-0.8735715429|H,3.7141405516,-1.2318183966,-0.8735875277|H,1.78 11327355,-2.5033258289,0.0591647393|H,-0.6023138868,-2.4655772363,0.76 54261473|H,-0.6023188063,2.465565656,0.7654573038|S,-1.8147735668,0.00 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:42:46 2018.