Entering Link 1 = C:\G09W\l1.exe PID= 7280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E3\E3 chele TS opt-frq-MO PM6.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint int=grid= ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5/1,2,3; 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=1,7=6,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(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=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 3.27553 0.69653 0.00004 C 2.06652 1.38545 0.00004 C 0.82578 0.70984 0.00001 C 0.82325 -0.70715 -0.00002 C 2.06167 -1.38703 -0.00002 C 3.27307 -0.70233 0.00001 H -0.59006 2.09453 -0.91046 H 4.21712 1.24272 0.00006 H 2.07192 2.47568 0.00007 C -0.35441 1.566 0. C -0.35988 -1.55977 -0.00004 H 2.06338 -2.47727 -0.00005 H 4.21274 -1.2518 0. H -0.59429 -2.08964 0.91025 S -2.17312 0.00002 -0.00001 H -0.59006 2.09455 0.91045 H -0.59428 -2.08962 -0.91034 O -2.81849 -0.0005 -1.267 O -2.81847 -0.0006 1.267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3989 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4128 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.417 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.458 calculate D2E/DX2 analytically ! ! R8 R(3,15) 3.0818 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4128 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.4583 calculate D2E/DX2 analytically ! ! R11 R(4,15) 3.0787 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3915 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0788 calculate D2E/DX2 analytically ! ! R16 R(7,15) 2.7788 calculate D2E/DX2 analytically ! ! R17 R(7,18) 3.0793 calculate D2E/DX2 analytically ! ! R18 R(10,15) 2.4 calculate D2E/DX2 analytically ! ! R19 R(10,16) 1.0788 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.079 calculate D2E/DX2 analytically ! ! R21 R(11,15) 2.3918 calculate D2E/DX2 analytically ! ! R22 R(11,17) 1.079 calculate D2E/DX2 analytically ! ! R23 R(14,15) 2.7727 calculate D2E/DX2 analytically ! ! R24 R(14,19) 3.0722 calculate D2E/DX2 analytically ! ! R25 R(15,16) 2.7789 calculate D2E/DX2 analytically ! ! R26 R(15,17) 2.7727 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.4219 calculate D2E/DX2 analytically ! ! R28 R(15,19) 1.4219 calculate D2E/DX2 analytically ! ! R29 R(16,19) 3.0794 calculate D2E/DX2 analytically ! ! R30 R(17,18) 3.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5745 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.2083 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.2171 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7558 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.3915 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.8526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.671 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 115.4722 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 164.7475 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 125.8568 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 118.6643 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 125.8801 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 115.4556 calculate D2E/DX2 analytically ! ! A14 A(5,4,15) 164.513 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.7582 calculate D2E/DX2 analytically ! ! A16 A(4,5,12) 118.8563 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 119.3856 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 119.5762 calculate D2E/DX2 analytically ! ! A19 A(1,6,13) 120.2165 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 120.2073 calculate D2E/DX2 analytically ! ! A21 A(10,7,18) 85.5537 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 117.6778 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 117.6779 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 115.1195 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 117.6021 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 117.6024 calculate D2E/DX2 analytically ! ! A27 A(14,11,17) 115.0467 calculate D2E/DX2 analytically ! ! A28 A(11,14,19) 85.4875 calculate D2E/DX2 analytically ! ! A29 A(3,15,7) 43.2834 calculate D2E/DX2 analytically ! ! A30 A(3,15,11) 54.0192 calculate D2E/DX2 analytically ! ! A31 A(3,15,14) 67.634 calculate D2E/DX2 analytically ! ! A32 A(3,15,16) 43.2833 calculate D2E/DX2 analytically ! ! A33 A(3,15,17) 67.634 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 116.2166 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 116.2161 calculate D2E/DX2 analytically ! ! A36 A(4,15,7) 67.5845 calculate D2E/DX2 analytically ! ! A37 A(4,15,10) 54.0091 calculate D2E/DX2 analytically ! ! A38 A(4,15,14) 43.3391 calculate D2E/DX2 analytically ! ! A39 A(4,15,16) 67.5849 calculate D2E/DX2 analytically ! ! A40 A(4,15,17) 43.3391 calculate D2E/DX2 analytically ! ! A41 A(4,15,18) 116.2098 calculate D2E/DX2 analytically ! ! A42 A(4,15,19) 116.2082 calculate D2E/DX2 analytically ! ! A43 A(7,15,11) 93.4199 calculate D2E/DX2 analytically ! ! A44 A(7,15,14) 110.5622 calculate D2E/DX2 analytically ! ! A45 A(7,15,16) 38.2508 calculate D2E/DX2 analytically ! ! A46 A(7,15,17) 97.8215 calculate D2E/DX2 analytically ! ! A47 A(7,15,19) 123.4242 calculate D2E/DX2 analytically ! ! A48 A(10,15,11) 81.4325 calculate D2E/DX2 analytically ! ! A49 A(10,15,14) 93.4541 calculate D2E/DX2 analytically ! ! A50 A(10,15,17) 93.4537 calculate D2E/DX2 analytically ! ! A51 A(10,15,18) 110.1322 calculate D2E/DX2 analytically ! ! A52 A(10,15,19) 110.134 calculate D2E/DX2 analytically ! ! A53 A(11,15,16) 93.4206 calculate D2E/DX2 analytically ! ! A54 A(11,15,18) 110.1111 calculate D2E/DX2 analytically ! ! A55 A(11,15,19) 110.109 calculate D2E/DX2 analytically ! ! A56 A(14,15,16) 97.8227 calculate D2E/DX2 analytically ! ! A57 A(14,15,17) 38.3315 calculate D2E/DX2 analytically ! ! A58 A(14,15,18) 123.4152 calculate D2E/DX2 analytically ! ! A59 A(16,15,17) 110.5624 calculate D2E/DX2 analytically ! ! A60 A(16,15,18) 123.4208 calculate D2E/DX2 analytically ! ! A61 A(17,15,19) 123.4127 calculate D2E/DX2 analytically ! ! A62 A(18,15,19) 126.015 calculate D2E/DX2 analytically ! ! A63 A(10,16,19) 85.5521 calculate D2E/DX2 analytically ! ! A64 A(11,17,18) 85.4861 calculate D2E/DX2 analytically ! ! A65 A(7,18,17) 85.7147 calculate D2E/DX2 analytically ! ! A66 A(14,19,16) 85.7157 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9998 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9994 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,15) 179.9973 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,4) -179.9998 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,10) 0.0006 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,15) -0.0027 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.9993 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,5) 179.9993 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,11) -0.0011 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,7) 72.3656 calculate D2E/DX2 analytically ! ! D20 D(2,3,10,16) -72.3622 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,7) -107.634 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 107.6382 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,7) 28.551 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,11) -179.9974 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,14) -159.2033 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -28.5428 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) 159.2088 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,18) 83.3345 calculate D2E/DX2 analytically ! ! D29 D(2,3,15,19) -83.3317 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -179.9995 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) 0.0006 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,6) -179.998 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,12) 0.0021 calculate D2E/DX2 analytically ! ! D36 D(3,4,11,14) -107.8318 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,17) 107.8327 calculate D2E/DX2 analytically ! ! D38 D(5,4,11,14) 72.1678 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,17) -72.1677 calculate D2E/DX2 analytically ! ! D40 D(5,4,15,7) -159.243 calculate D2E/DX2 analytically ! ! D41 D(5,4,15,10) 179.999 calculate D2E/DX2 analytically ! ! D42 D(5,4,15,14) 28.5764 calculate D2E/DX2 analytically ! ! D43 D(5,4,15,16) 159.2418 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,17) -28.5795 calculate D2E/DX2 analytically ! ! D45 D(5,4,15,18) -83.3049 calculate D2E/DX2 analytically ! ! D46 D(5,4,15,19) 83.2996 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,13) -179.9999 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D51 D(18,7,10,3) 104.5815 calculate D2E/DX2 analytically ! ! D52 D(18,7,10,16) -109.807 calculate D2E/DX2 analytically ! ! D53 D(10,7,18,17) -53.2358 calculate D2E/DX2 analytically ! ! D54 D(3,10,16,19) -104.5802 calculate D2E/DX2 analytically ! ! D55 D(7,10,16,19) 109.8083 calculate D2E/DX2 analytically ! ! D56 D(4,11,14,19) 104.8389 calculate D2E/DX2 analytically ! ! D57 D(17,11,14,19) -109.933 calculate D2E/DX2 analytically ! ! D58 D(4,11,17,18) -104.8392 calculate D2E/DX2 analytically ! ! D59 D(14,11,17,18) 109.9327 calculate D2E/DX2 analytically ! ! D60 D(11,14,19,16) -53.2453 calculate D2E/DX2 analytically ! ! D61 D(17,15,18,7) -97.8963 calculate D2E/DX2 analytically ! ! D62 D(16,15,19,14) -97.8976 calculate D2E/DX2 analytically ! ! D63 D(10,16,19,14) 53.2333 calculate D2E/DX2 analytically ! ! D64 D(11,17,18,7) 53.2467 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 3.275530 0.696534 0.000039 2 6 0 2.066521 1.385446 0.000040 3 6 0 0.825776 0.709840 0.000009 4 6 0 0.823254 -0.707152 -0.000019 5 6 0 2.061667 -1.387026 -0.000021 6 6 0 3.273073 -0.702327 0.000006 7 1 0 -0.590062 2.094528 -0.910458 8 1 0 4.217118 1.242716 0.000064 9 1 0 2.071918 2.475679 0.000065 10 6 0 -0.354414 1.566001 0.000001 11 6 0 -0.359877 -1.559766 -0.000038 12 1 0 2.063380 -2.477271 -0.000046 13 1 0 4.212743 -1.251803 0.000002 14 1 0 -0.594286 -2.089641 0.910246 15 16 0 -2.173122 0.000019 -0.000006 16 1 0 -0.590063 2.094546 0.910449 17 1 0 -0.594277 -2.089619 -0.910336 18 8 0 -2.818492 -0.000495 -1.266999 19 8 0 -2.818470 -0.000596 1.267000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391511 0.000000 3 C 2.449790 1.412760 0.000000 4 C 2.825596 2.434066 1.416994 0.000000 5 C 2.411366 2.772476 2.433983 1.412762 0.000000 6 C 1.398863 2.411341 2.825505 2.449824 1.391516 7 H 4.210249 2.896418 2.179658 3.267380 4.470098 8 H 1.088532 2.155328 3.432952 3.914115 3.400222 9 H 2.148031 1.090246 2.161263 3.419002 3.862719 10 C 3.732622 2.427659 1.458033 2.560103 3.815471 11 C 4.278677 3.815977 2.560641 1.458338 2.427697 12 H 3.397403 3.862718 3.418968 2.161304 1.090246 13 H 2.162033 3.400199 3.914025 3.432970 2.155322 14 H 4.854557 4.470414 3.268364 2.179284 2.894191 15 S 5.492990 4.460267 3.081758 3.078695 4.456157 16 H 4.210237 2.896395 2.179659 3.267404 4.470120 17 H 4.854569 4.470426 3.268371 2.179286 2.894192 18 O 6.263253 5.233505 3.923082 3.920066 5.229116 19 O 6.263227 5.233492 3.923075 3.920040 5.229079 6 7 8 9 10 6 C 0.000000 7 H 4.855425 0.000000 8 H 2.162039 4.966247 0.000000 9 H 3.397425 2.839096 2.474284 0.000000 10 C 4.278314 1.078799 4.582949 2.591255 0.000000 11 C 3.732764 3.773025 5.366823 4.711522 3.125772 12 H 2.147972 5.363856 4.298475 4.952957 4.711027 13 H 1.088533 5.924002 2.494523 4.298518 5.366465 14 H 4.208283 4.563140 5.923060 5.364627 3.774891 15 S 5.491296 2.778843 6.509951 4.914189 2.400000 16 H 4.855433 1.820907 4.966226 2.839050 1.078798 17 H 4.208289 4.184149 5.923074 5.364641 3.774891 18 O 6.261392 3.079309 7.256089 5.626100 3.182904 19 O 6.261357 3.754553 7.256063 5.626096 3.182936 11 12 13 14 15 11 C 0.000000 12 H 2.591137 0.000000 13 H 4.582979 2.474173 0.000000 14 H 1.079042 2.835856 4.963672 0.000000 15 S 2.391817 4.907638 6.507406 2.772717 0.000000 16 H 3.773058 5.363886 5.924011 4.184189 2.778857 17 H 1.079041 2.835850 4.963677 1.820582 2.772731 18 O 3.175107 5.618920 7.253229 3.748602 1.421891 19 O 3.175071 5.618877 7.253190 3.072194 1.421893 16 17 18 19 16 H 0.000000 17 H 4.563169 0.000000 18 O 3.754514 3.072260 0.000000 19 O 3.079374 3.748579 2.533999 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 -3.275530 0.696534 -0.000039 2 6 0 -2.066521 1.385446 -0.000040 3 6 0 -0.825776 0.709840 -0.000009 4 6 0 -0.823254 -0.707152 0.000019 5 6 0 -2.061667 -1.387026 0.000021 6 6 0 -3.273073 -0.702327 -0.000006 7 1 0 0.590062 2.094528 0.910458 8 1 0 -4.217118 1.242716 -0.000064 9 1 0 -2.071918 2.475679 -0.000065 10 6 0 0.354414 1.566001 -0.000001 11 6 0 0.359877 -1.559766 0.000038 12 1 0 -2.063380 -2.477271 0.000046 13 1 0 -4.212743 -1.251803 -0.000002 14 1 0 0.594286 -2.089641 -0.910246 15 16 0 2.173122 0.000019 0.000006 16 1 0 0.590063 2.094546 -0.910449 17 1 0 0.594277 -2.089619 0.910336 18 8 0 2.818492 -0.000495 1.266999 19 8 0 2.818470 -0.000596 -1.267000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3357551 0.5717094 0.5099906 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -6.189854508824 1.316258580185 -0.000073699319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.905158540556 2.618113473887 -0.000075589045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.560490354606 1.341403041152 -0.000017007535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.555724601203 -1.336323771579 0.000035904797 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.895986075816 -2.621099317672 0.000039684249 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -6.185211585880 -1.327205608025 -0.000011338357 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.115055846732 3.958084004852 1.720516275495 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.969197906451 2.348393069205 -0.000120942473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.915357287930 4.678355265439 -0.000122832199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.669745612279 2.959312743617 -0.000001889726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.680068886349 -2.947530842118 0.000071809593 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.899223281247 -4.681363785256 0.000086927402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.960930593870 -2.365564674494 -0.000003779452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.123037648612 -3.948849499263 -1.720115653555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.106605497773 0.000035460156 0.000011338357 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H16 Shell 16 S 6 bf 48 - 48 1.115057736460 3.958118019922 -1.720499267960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 1.123020641079 -3.948807925287 1.720285728907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 5.326178052104 -0.000935920974 2.394281120640 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.326136478119 -0.001126783312 -2.394283010366 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.4765660357 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess 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 of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.423252954012E-01 A.U. after 23 cycles Convg = 0.7384D-08 -V/T = 1.0012 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=832473. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.65D-01 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.30D-02 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.40D-02 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.60D-03 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=1.07D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.25D-05 Max=1.66D-04 LinEq1: Iter= 6 NonCon= 22 RMS=2.81D-06 Max=3.26D-05 LinEq1: Iter= 7 NonCon= 0 RMS=9.40D-07 Max=9.19D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.19592 -1.10803 -1.10334 -0.99736 -0.98879 Alpha occ. eigenvalues -- -0.88765 -0.85258 -0.77998 -0.74356 -0.73124 Alpha occ. eigenvalues -- -0.63009 -0.58324 -0.58216 -0.57845 -0.55796 Alpha occ. eigenvalues -- -0.55402 -0.54563 -0.54019 -0.52429 -0.52271 Alpha occ. eigenvalues -- -0.46981 -0.45972 -0.45844 -0.45340 -0.45028 Alpha occ. eigenvalues -- -0.39076 -0.35843 -0.34791 -0.31879 Alpha virt. eigenvalues -- -0.07691 0.00482 0.00514 0.00617 0.05378 Alpha virt. eigenvalues -- 0.08913 0.09650 0.13625 0.15028 0.16258 Alpha virt. eigenvalues -- 0.17582 0.17772 0.17819 0.18441 0.20219 Alpha virt. eigenvalues -- 0.20472 0.20629 0.21090 0.21822 0.21912 Alpha virt. eigenvalues -- 0.22106 0.22262 0.22829 0.26165 0.26575 Alpha virt. eigenvalues -- 0.26801 0.28466 0.30960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19592 -1.10803 -1.10334 -0.99736 -0.98879 1 1 C 1S -0.00100 0.00001 0.34295 0.38469 -0.15369 2 1PX 0.00025 0.00000 0.11825 0.00023 -0.07901 3 1PY 0.00000 0.00000 -0.06453 -0.08682 -0.11404 4 1PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 5 2 C 1S 0.00127 0.00001 0.36051 0.07420 -0.38675 6 1PX 0.00305 0.00000 0.01337 -0.19954 -0.06023 7 1PY -0.00061 0.00000 -0.13169 -0.03820 -0.00183 8 1PZ 0.00000 -0.00069 0.00000 0.00000 0.00000 9 3 C 1S 0.01593 0.00001 0.38988 -0.33249 -0.29648 10 1PX 0.01203 0.00000 -0.09677 -0.13884 0.02916 11 1PY -0.00218 0.00000 -0.06154 0.03422 -0.21441 12 1PZ 0.00000 -0.00358 0.00000 0.00000 0.00000 13 4 C 1S 0.01605 0.00001 0.38996 -0.33535 0.29275 14 1PX 0.01213 0.00000 -0.09700 -0.13850 -0.02970 15 1PY 0.00213 0.00000 0.06114 -0.03260 -0.21510 16 1PZ 0.00000 -0.00361 0.00000 0.00000 0.00000 17 5 C 1S 0.00130 0.00001 0.36060 0.07064 0.38733 18 1PX 0.00308 0.00000 0.01294 -0.20034 0.05816 19 1PY 0.00062 0.00000 0.13173 0.03753 -0.00141 20 1PZ 0.00000 -0.00069 0.00000 0.00000 0.00000 21 6 C 1S -0.00100 0.00001 0.34298 0.38333 0.15752 22 1PX 0.00025 0.00000 0.11804 -0.00080 0.07929 23 1PY 0.00000 0.00000 0.06492 0.08781 -0.11290 24 1PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 25 7 H 1S 0.01822 -0.00744 0.04715 -0.12092 -0.12955 26 8 H 1S -0.00044 0.00000 0.09780 0.15377 -0.06524 27 9 H 1S 0.00069 0.00000 0.10736 0.01330 -0.17876 28 10 C 1S 0.03788 0.00000 0.13216 -0.30611 -0.30064 29 1PX 0.02249 0.00000 -0.07341 0.07152 0.09659 30 1PY -0.01786 0.00000 -0.04645 0.06617 0.00755 31 1PZ 0.00000 -0.01294 0.00000 0.00000 0.00000 32 11 C 1S 0.03857 0.00001 0.13230 -0.30931 0.29791 33 1PX 0.02289 0.00000 -0.07358 0.07264 -0.09586 34 1PY 0.01807 0.00000 0.04616 -0.06593 0.00637 35 1PZ 0.00000 -0.01317 0.00000 0.00000 0.00000 36 12 H 1S 0.00072 0.00000 0.10741 0.01164 0.17892 37 13 H 1S -0.00044 0.00000 0.09782 0.15321 0.06682 38 14 H 1S 0.01852 0.00756 0.04727 -0.12232 0.12863 39 15 S 1S 0.62458 0.00001 0.00545 -0.04373 -0.00005 40 1PX 0.21651 0.00000 -0.03306 0.09308 -0.00004 41 1PY -0.00042 -0.00002 -0.00007 0.00049 -0.04197 42 1PZ 0.00000 -0.47142 0.00001 0.00000 0.00000 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0.00000 56 57 56 1PY 1.72693 57 1PZ 0.00000 1.40376 Gross orbital populations: 1 1 1 C 1S 1.10433 2 1PX 1.03953 3 1PY 0.99808 4 1PZ 1.00155 5 2 C 1S 1.10845 6 1PX 0.96894 7 1PY 1.07102 8 1PZ 1.01836 9 3 C 1S 1.08296 10 1PX 0.94882 11 1PY 0.94563 12 1PZ 0.99614 13 4 C 1S 1.08298 14 1PX 0.94856 15 1PY 0.94564 16 1PZ 0.99622 17 5 C 1S 1.10844 18 1PX 0.96903 19 1PY 1.07099 20 1PZ 1.01847 21 6 C 1S 1.10433 22 1PX 1.03924 23 1PY 0.99835 24 1PZ 1.00154 25 7 H 1S 0.83249 26 8 H 1S 0.85223 27 9 H 1S 0.84833 28 10 C 1S 1.14876 29 1PX 1.07236 30 1PY 1.10398 31 1PZ 1.15862 32 11 C 1S 1.14881 33 1PX 1.07255 34 1PY 1.10467 35 1PZ 1.15903 36 12 H 1S 0.84836 37 13 H 1S 0.85224 38 14 H 1S 0.83229 39 15 S 1S 1.57328 40 1PX 0.81034 41 1PY 0.78616 42 1PZ 0.70155 43 1D 0 0.19342 44 1D+1 0.11250 45 1D-1 0.08557 46 1D+2 0.00850 47 1D-2 0.03375 48 16 H 1S 0.83249 49 17 H 1S 0.83229 50 18 O 1S 1.87327 51 1PX 1.70994 52 1PY 1.72693 53 1PZ 1.40376 54 19 O 1S 1.87328 55 1PX 1.70995 56 1PY 1.72693 57 1PZ 1.40376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.143498 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166773 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.973553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.973404 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166935 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143452 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.832488 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.483716 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.485067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848361 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852242 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832289 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.305061 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832489 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.832290 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.713908 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.713909 Mulliken atomic charges: 1 1 C -0.143498 2 C -0.166773 3 C 0.026447 4 C 0.026596 5 C -0.166935 6 C -0.143452 7 H 0.167512 8 H 0.147768 9 H 0.151668 10 C -0.483716 11 C -0.485067 12 H 0.151639 13 H 0.147758 14 H 0.167711 15 S 1.694939 16 H 0.167511 17 H 0.167710 18 O -0.713908 19 O -0.713909 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004270 2 C -0.015105 3 C 0.026447 4 C 0.026596 5 C -0.015297 6 C 0.004306 10 C -0.148693 11 C -0.149646 15 S 1.694939 18 O -0.713908 19 O -0.713909 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.143498 2 C -0.166773 3 C 0.026447 4 C 0.026596 5 C -0.166935 6 C -0.143452 7 H 0.167512 8 H 0.147768 9 H 0.151668 10 C -0.483716 11 C -0.485067 12 H 0.151639 13 H 0.147758 14 H 0.167711 15 S 1.694939 16 H 0.167511 17 H 0.167710 18 O -0.713908 19 O -0.713909 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004270 2 C -0.015105 3 C 0.026447 4 C 0.026596 5 C -0.015297 6 C 0.004306 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.148693 11 C -0.149646 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 1.694939 16 H 0.000000 17 H 0.000000 18 O -0.713908 19 O -0.713909 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0431 Y= -0.0008 Z= 0.0000 Tot= 3.0431 N-N= 3.294765660357D+02 E-N=-5.873072228056D+02 KE=-3.413181520591D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195917 -0.902192 2 O -1.108033 -0.858003 3 O -1.103337 -1.109372 4 O -0.997359 -1.004679 5 O -0.988786 -1.003797 6 O -0.887646 -0.902366 7 O -0.852578 -0.855321 8 O -0.779980 -0.775997 9 O -0.743561 -0.605470 10 O -0.731238 -0.731630 11 O -0.630088 -0.624147 12 O -0.583239 -0.577960 13 O -0.582162 -0.491480 14 O -0.578449 -0.553367 15 O -0.557964 -0.411967 16 O -0.554017 -0.395557 17 O -0.545634 -0.565342 18 O -0.540192 -0.393401 19 O -0.524290 -0.500213 20 O -0.522711 -0.511355 21 O -0.469809 -0.467081 22 O -0.459717 -0.443667 23 O -0.458438 -0.264808 24 O -0.453401 -0.264340 25 O -0.450279 -0.441558 26 O -0.390760 -0.299993 27 O -0.358429 -0.393647 28 O -0.347912 -0.392036 29 O -0.318795 -0.325163 30 V -0.076910 -0.267775 31 V 0.004821 -0.286560 32 V 0.005139 -0.283730 33 V 0.006169 -0.140457 34 V 0.053781 -0.082801 35 V 0.089130 -0.242195 36 V 0.096501 -0.045989 37 V 0.136251 -0.200144 38 V 0.150285 -0.197994 39 V 0.162585 -0.237726 40 V 0.175815 -0.172382 41 V 0.177723 -0.210054 42 V 0.178191 -0.183118 43 V 0.184415 -0.198655 44 V 0.202188 -0.245440 45 V 0.204723 -0.247443 46 V 0.206286 -0.244259 47 V 0.210895 -0.247661 48 V 0.218215 -0.268480 49 V 0.219124 -0.251477 50 V 0.221059 -0.230798 51 V 0.222619 -0.221427 52 V 0.228285 -0.205573 53 V 0.261649 -0.118022 54 V 0.265748 -0.101197 55 V 0.268010 -0.101968 56 V 0.284657 -0.055248 57 V 0.309602 -0.020488 Total kinetic energy from orbitals=-3.413181520591D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.569 -0.434 128.532 0.001 -0.001 44.463 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 0.000028695 -0.000004890 0.000000061 2 6 0.000027299 0.000003780 0.000000176 3 6 -0.000041059 -0.000146221 -0.000000519 4 6 -0.000037932 0.000143754 0.000000270 5 6 0.000027925 -0.000002085 0.000000016 6 6 0.000027664 0.000004401 0.000000035 7 1 -0.000016498 0.000040639 0.000000595 8 1 -0.000022055 -0.000003703 -0.000000058 9 1 0.000018357 0.000034947 -0.000000057 10 6 -0.052559796 -0.045287211 0.000000190 11 6 -0.052629636 0.045303507 0.000000705 12 1 0.000017783 -0.000034803 0.000000080 13 1 -0.000021977 0.000003800 0.000000002 14 1 -0.000016330 -0.000039698 -0.000000762 15 16 0.105312795 -0.000020978 0.000000856 16 1 -0.000016551 0.000040556 -0.000000646 17 1 -0.000016774 -0.000039262 0.000000502 18 8 -0.000041240 0.000001288 -0.000029597 19 8 -0.000040670 0.000002181 0.000028151 ------------------------------------------------------------------- Cartesian Forces: Max 0.105312795 RMS 0.019068942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022673364 RMS 0.004433560 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01291 -0.00159 -0.00146 0.00099 0.00209 Eigenvalues --- 0.00302 0.00333 0.00853 0.00866 0.00935 Eigenvalues --- 0.00973 0.01225 0.01351 0.01887 0.01897 Eigenvalues --- 0.02263 0.02541 0.02562 0.02622 0.02623 Eigenvalues --- 0.04013 0.04943 0.05458 0.05948 0.06816 Eigenvalues --- 0.07832 0.08872 0.10896 0.11256 0.11408 Eigenvalues --- 0.12010 0.13699 0.15287 0.18880 0.20440 Eigenvalues --- 0.20877 0.20961 0.21844 0.26128 0.26242 Eigenvalues --- 0.26895 0.28116 0.28871 0.32571 0.39283 Eigenvalues --- 0.40064 0.43167 0.50468 0.51901 0.54033 Eigenvalues --- 0.66847 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R11 R25 1 0.37537 0.37050 0.29990 0.29794 0.15880 R16 R23 R26 R29 R17 1 0.15879 0.15570 0.15569 0.14643 0.14642 RFO step: Lambda0=4.572344632D-02 Lambda=-8.89632666D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.02132024 RMS(Int)= 0.00069059 Iteration 2 RMS(Cart)= 0.00035866 RMS(Int)= 0.00023244 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00023244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62957 0.00005 0.00000 -0.00042 -0.00042 2.62915 R2 2.64347 0.00008 0.00000 0.00076 0.00078 2.64425 R3 2.05703 -0.00002 0.00000 -0.00001 -0.00001 2.05702 R4 2.66973 0.00002 0.00000 0.00046 0.00044 2.67017 R5 2.06027 0.00004 0.00000 -0.00005 -0.00005 2.06022 R6 2.67773 -0.00686 0.00000 -0.00300 -0.00304 2.67469 R7 2.75528 0.00315 0.00000 -0.00593 -0.00595 2.74934 R8 5.82368 -0.01089 0.00000 0.12656 0.12633 5.95000 R9 2.66973 0.00002 0.00000 0.00049 0.00049 2.67023 R10 2.75586 0.00319 0.00000 0.00103 0.00140 2.75726 R11 5.81789 -0.01090 0.00000 0.07329 0.07305 5.89094 R12 2.62958 0.00005 0.00000 -0.00034 -0.00031 2.62927 R13 2.06027 0.00003 0.00000 -0.00003 -0.00003 2.06023 R14 2.05703 -0.00002 0.00000 0.00001 0.00001 2.05704 R15 2.03863 0.00349 0.00000 -0.00489 -0.00477 2.03386 R16 5.25125 -0.01071 0.00000 0.06049 0.06037 5.31162 R17 5.81905 -0.00576 0.00000 0.08176 0.08196 5.90101 R18 4.53534 -0.02262 0.00000 0.13743 0.13718 4.67253 R19 2.03863 0.00349 0.00000 -0.00452 -0.00450 2.03413 R20 2.03909 0.00351 0.00000 0.00108 0.00115 2.04025 R21 4.51988 -0.02267 0.00000 -0.00269 -0.00266 4.51721 R22 2.03909 0.00351 0.00000 0.00072 0.00055 2.03965 R23 5.23968 -0.01071 0.00000 -0.01991 -0.02005 5.21962 R24 5.80561 -0.00577 0.00000 0.00130 0.00118 5.80679 R25 5.25128 -0.01071 0.00000 0.07300 0.07312 5.32440 R26 5.23970 -0.01071 0.00000 -0.03213 -0.03199 5.20771 R27 2.68698 0.00646 0.00000 0.00317 0.00299 2.68998 R28 2.68699 0.00646 0.00000 0.00296 0.00300 2.68999 R29 5.81917 -0.00576 0.00000 0.10393 0.10407 5.92325 R30 5.80573 -0.00577 0.00000 -0.02066 -0.02034 5.78539 A1 2.08697 -0.00045 0.00000 -0.00003 -0.00003 2.08694 A2 2.09803 0.00022 0.00000 0.00015 0.00015 2.09818 A3 2.09818 0.00023 0.00000 -0.00012 -0.00012 2.09807 A4 2.12504 -0.00060 0.00000 -0.00122 -0.00128 2.12376 A5 2.08378 0.00028 0.00000 0.00140 0.00143 2.08521 A6 2.07437 0.00032 0.00000 -0.00018 -0.00015 2.07422 A7 2.07120 0.00105 0.00000 0.00156 0.00166 2.07286 A8 2.01537 0.00336 0.00000 0.00463 0.00482 2.02019 A9 2.87539 -0.00120 0.00000 0.01347 0.01340 2.88878 A10 2.19662 -0.00441 0.00000 -0.00619 -0.00651 2.19011 A11 2.07108 0.00104 0.00000 -0.00001 -0.00006 2.07102 A12 2.19702 -0.00440 0.00000 -0.00149 -0.00163 2.19539 A13 2.01508 0.00336 0.00000 0.00150 0.00167 2.01675 A14 2.87129 -0.00121 0.00000 -0.02369 -0.02371 2.84759 A15 2.12508 -0.00059 0.00000 -0.00064 -0.00065 2.12443 A16 2.07443 0.00031 0.00000 0.00039 0.00039 2.07482 A17 2.08367 0.00028 0.00000 0.00026 0.00026 2.08393 A18 2.08700 -0.00045 0.00000 0.00034 0.00036 2.08736 A19 2.09817 0.00023 0.00000 -0.00028 -0.00028 2.09789 A20 2.09801 0.00022 0.00000 -0.00006 -0.00007 2.09794 A21 1.49319 -0.00399 0.00000 0.03527 0.03515 1.52834 A22 2.05386 -0.00354 0.00000 0.00628 0.00557 2.05943 A23 2.05387 -0.00354 0.00000 0.00595 0.00543 2.05929 A24 2.00921 -0.00061 0.00000 0.02477 0.02396 2.03317 A25 2.05254 -0.00359 0.00000 -0.01017 -0.01030 2.04224 A26 2.05255 -0.00359 0.00000 -0.00989 -0.00964 2.04290 A27 2.00794 -0.00061 0.00000 0.01475 0.01463 2.02258 A28 1.49204 -0.00401 0.00000 0.00720 0.00723 1.49927 A29 0.75544 0.00182 0.00000 -0.01533 -0.01528 0.74016 A30 0.94281 0.00082 0.00000 -0.01950 -0.01955 0.92326 A31 1.18044 0.00133 0.00000 -0.01517 -0.01521 1.16523 A32 0.75544 0.00182 0.00000 -0.01595 -0.01582 0.73961 A33 1.18044 0.00133 0.00000 -0.01947 -0.01958 1.16085 A34 2.02836 0.00300 0.00000 0.01401 0.01368 2.04204 A35 2.02835 0.00300 0.00000 -0.00248 -0.00240 2.02595 A36 1.17957 0.00133 0.00000 -0.02626 -0.02615 1.15343 A37 0.94264 0.00082 0.00000 -0.02155 -0.02114 0.92149 A38 0.75641 0.00183 0.00000 -0.00814 -0.00822 0.74819 A39 1.17958 0.00133 0.00000 -0.02201 -0.02186 1.15772 A40 0.75641 0.00183 0.00000 -0.00754 -0.00765 0.74876 A41 2.02824 0.00300 0.00000 0.01382 0.01350 2.04174 A42 2.02822 0.00300 0.00000 -0.00270 -0.00264 2.02557 A43 1.63048 0.00222 0.00000 -0.04014 -0.04018 1.59031 A44 1.92967 0.00316 0.00000 -0.03258 -0.03271 1.89697 A45 0.66760 0.00247 0.00000 -0.00495 -0.00511 0.66249 A46 1.70731 0.00143 0.00000 -0.04592 -0.04600 1.66131 A47 2.15416 0.00186 0.00000 0.01584 0.01561 2.16976 A48 1.42127 0.00196 0.00000 -0.03239 -0.03217 1.38909 A49 1.63108 0.00222 0.00000 -0.02428 -0.02414 1.60694 A50 1.63107 0.00222 0.00000 -0.03621 -0.03608 1.59500 A51 1.92217 0.00191 0.00000 0.00947 0.00930 1.93147 A52 1.92220 0.00191 0.00000 0.00961 0.00943 1.93163 A53 1.63050 0.00222 0.00000 -0.02828 -0.02843 1.60207 A54 1.92180 0.00191 0.00000 0.00827 0.00818 1.92998 A55 1.92176 0.00191 0.00000 0.00843 0.00840 1.93017 A56 1.70733 0.00143 0.00000 -0.01700 -0.01722 1.69011 A57 0.66901 0.00248 0.00000 0.00702 0.00700 0.67601 A58 2.15400 0.00187 0.00000 0.00432 0.00431 2.15831 A59 1.92968 0.00316 0.00000 -0.03264 -0.03295 1.89673 A60 2.15410 0.00186 0.00000 0.00229 0.00227 2.15637 A61 2.15396 0.00187 0.00000 0.01795 0.01795 2.17191 A62 2.19938 -0.00616 0.00000 -0.01068 -0.01041 2.18896 A63 1.49317 -0.00399 0.00000 0.02467 0.02454 1.51770 A64 1.49201 -0.00401 0.00000 0.01767 0.01743 1.50944 A65 1.49600 -0.00079 0.00000 -0.04190 -0.04203 1.45397 A66 1.49602 -0.00079 0.00000 -0.02117 -0.02123 1.47479 D1 0.00000 0.00000 0.00000 0.00008 0.00007 0.00008 D2 -3.14159 0.00000 0.00000 0.00052 0.00027 -3.14132 D3 -3.14159 0.00000 0.00000 -0.00091 -0.00076 3.14083 D4 0.00000 0.00000 0.00000 -0.00047 -0.00056 -0.00056 D5 0.00000 0.00000 0.00000 0.00003 0.00029 0.00029 D6 3.14159 0.00000 0.00000 -0.00097 -0.00087 3.14072 D7 3.14159 0.00000 0.00000 0.00101 0.00113 -3.14047 D8 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00004 D9 0.00000 0.00000 0.00000 -0.00013 -0.00064 -0.00064 D10 -3.14158 0.00000 0.00000 0.00639 0.00631 -3.13527 D11 3.14155 0.00000 0.00000 -0.02233 -0.02281 3.11873 D12 -3.14159 0.00000 0.00000 -0.00057 -0.00084 3.14076 D13 0.00001 0.00000 0.00000 0.00595 0.00612 0.00613 D14 -0.00005 0.00000 0.00000 -0.02277 -0.02301 -0.02305 D15 -0.00001 0.00000 0.00000 0.00008 0.00083 0.00082 D16 3.14158 0.00000 0.00000 0.00731 0.00751 -3.13410 D17 3.14158 0.00000 0.00000 -0.00718 -0.00686 3.13472 D18 -0.00002 0.00000 0.00000 0.00005 -0.00018 -0.00020 D19 1.26302 -0.00645 0.00000 0.04901 0.04864 1.31166 D20 -1.26296 0.00645 0.00000 -0.02069 -0.02107 -1.28403 D21 -1.87857 -0.00645 0.00000 0.05607 0.05612 -1.82244 D22 1.87864 0.00645 0.00000 -0.01364 -0.01359 1.86505 D23 0.49831 0.00088 0.00000 0.04045 0.04058 0.53889 D24 -3.14155 0.00000 0.00000 0.01190 0.01184 -3.12971 D25 -2.77862 0.00115 0.00000 0.01539 0.01544 -2.76318 D26 -0.49817 -0.00088 0.00000 0.03016 0.03032 -0.46784 D27 2.77872 -0.00115 0.00000 0.00231 0.00215 2.78086 D28 1.45446 -0.00080 0.00000 0.01858 0.01873 1.47319 D29 -1.45441 0.00080 0.00000 0.01654 0.01656 -1.43786 D30 0.00000 0.00000 0.00000 0.00002 -0.00048 -0.00048 D31 -3.14159 0.00000 0.00000 0.00049 0.00023 -3.14136 D32 -3.14158 0.00000 0.00000 -0.00647 -0.00649 3.13511 D33 0.00001 0.00000 0.00000 -0.00600 -0.00578 -0.00577 D34 -3.14156 0.00000 0.00000 0.02220 0.02164 -3.11992 D35 0.00004 0.00000 0.00000 0.02267 0.02235 0.02239 D36 -1.88202 -0.00645 0.00000 -0.02299 -0.02306 -1.90508 D37 1.88204 0.00645 0.00000 -0.01956 -0.01977 1.86227 D38 1.25957 -0.00645 0.00000 -0.01596 -0.01656 1.24300 D39 -1.25956 0.00645 0.00000 -0.01253 -0.01327 -1.27283 D40 -2.77932 0.00114 0.00000 -0.00782 -0.00766 -2.78697 D41 3.14158 0.00000 0.00000 -0.01192 -0.01176 3.12981 D42 0.49875 0.00089 0.00000 -0.02534 -0.02516 0.47359 D43 2.77929 -0.00114 0.00000 -0.00995 -0.00980 2.76950 D44 -0.49881 -0.00089 0.00000 -0.04539 -0.04555 -0.54435 D45 -1.45394 0.00080 0.00000 -0.01774 -0.01772 -1.47166 D46 1.45385 -0.00080 0.00000 -0.01741 -0.01738 1.43647 D47 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00008 D48 -3.14159 0.00000 0.00000 0.00092 0.00107 -3.14052 D49 -3.14159 0.00000 0.00000 -0.00055 -0.00080 3.14079 D50 0.00000 0.00000 0.00000 0.00045 0.00036 0.00036 D51 1.82529 0.00695 0.00000 -0.00460 -0.00495 1.82034 D52 -1.91649 -0.00661 0.00000 0.05704 0.05743 -1.85906 D53 -0.92914 -0.00120 0.00000 -0.02810 -0.02851 -0.95765 D54 -1.82527 -0.00695 0.00000 0.01650 0.01651 -1.80876 D55 1.91652 0.00661 0.00000 -0.04525 -0.04592 1.87060 D56 1.82978 0.00695 0.00000 0.02596 0.02598 1.85576 D57 -1.91869 -0.00662 0.00000 0.01427 0.01436 -1.90433 D58 -1.82979 -0.00695 0.00000 -0.03803 -0.03829 -1.86808 D59 1.91869 0.00662 0.00000 -0.02623 -0.02643 1.89225 D60 -0.92931 -0.00121 0.00000 0.01183 0.01183 -0.91748 D61 -1.70861 -0.00141 0.00000 0.04651 0.04654 -1.66207 D62 -1.70864 -0.00141 0.00000 0.01792 0.01799 -1.69065 D63 0.92910 0.00120 0.00000 -0.01589 -0.01572 0.91338 D64 0.92933 0.00121 0.00000 0.03218 0.03176 0.96110 Item Value Threshold Converged? Maximum Force 0.022673 0.000450 NO RMS Force 0.004434 0.000300 NO Maximum Displacement 0.121745 0.001800 NO RMS Displacement 0.021345 0.001200 NO Predicted change in Energy= 9.201101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.292145 0.693287 0.006309 2 6 0 2.088360 1.390835 0.003320 3 6 0 0.843398 0.722544 0.000790 4 6 0 0.830072 -0.692780 0.000539 5 6 0 2.063523 -1.382144 0.003852 6 6 0 3.279494 -0.705932 0.006753 7 1 0 -0.593780 2.066781 -0.933389 8 1 0 4.237747 1.232482 0.007505 9 1 0 2.100104 2.480992 0.002722 10 6 0 -0.333224 1.578189 -0.010485 11 6 0 -0.361460 -1.534824 -0.010789 12 1 0 2.057402 -2.472355 0.003445 13 1 0 4.215299 -1.261976 0.008262 14 1 0 -0.588361 -2.075617 0.895692 15 16 0 -2.215019 -0.025574 0.012215 16 1 0 -0.588417 2.098166 0.896801 17 1 0 -0.594195 -2.043601 -0.933797 18 8 0 -2.882917 -0.034174 -1.244812 19 8 0 -2.852254 -0.034685 1.285066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391288 0.000000 3 C 2.448928 1.412993 0.000000 4 C 2.825424 2.434080 1.415386 0.000000 5 C 2.411832 2.773090 2.432781 1.413023 0.000000 6 C 1.399277 2.411482 2.824029 2.449465 1.391350 7 H 4.227285 2.920309 2.178336 3.242646 4.453624 8 H 1.088529 2.155216 3.432446 3.913940 3.400519 9 H 2.148689 1.090221 2.161355 3.418452 3.863310 10 C 3.731840 2.428859 1.454886 2.551603 3.808959 11 C 4.279440 3.815927 2.558813 1.459081 2.429829 12 H 3.397924 3.863314 3.417775 2.161766 1.090228 13 H 2.162238 3.400192 3.912556 3.432755 2.155133 14 H 4.849347 4.469614 3.268102 2.173820 2.882495 15 S 5.553886 4.530493 3.148607 3.117352 4.488460 16 H 4.222017 2.909254 2.178363 3.256498 4.465726 17 H 4.845410 4.457538 3.254487 2.173991 2.894854 18 O 6.342389 5.319970 4.001196 3.971265 5.276690 19 O 6.318133 5.299495 3.985048 3.955076 5.255666 6 7 8 9 10 6 C 0.000000 7 H 4.855312 0.000000 8 H 2.162336 4.992493 0.000000 9 H 3.398156 2.881820 2.475544 0.000000 10 C 4.274252 1.076273 4.584060 2.595441 0.000000 11 C 3.734155 3.725147 5.367590 4.710229 3.113140 12 H 2.147968 5.339493 4.298806 4.953531 4.703423 13 H 1.088540 5.924068 2.494559 4.299290 5.362457 14 H 4.198399 4.528248 5.918083 5.365438 3.773135 15 S 5.536478 2.810788 6.574261 4.990316 2.472594 16 H 4.859618 1.830466 4.983183 2.859035 1.076414 17 H 4.204694 4.110383 5.913242 5.348669 3.746728 18 O 6.324000 3.122682 7.340066 5.719519 3.259480 19 O 6.299444 3.799791 7.314779 5.700780 3.259652 11 12 13 14 15 11 C 0.000000 12 H 2.594236 0.000000 13 H 4.584925 2.474179 0.000000 14 H 1.079652 2.820207 4.952241 0.000000 15 S 2.390407 4.923454 6.548106 2.762105 0.000000 16 H 3.751512 5.356128 5.929228 4.173783 2.817551 17 H 1.079335 2.844858 4.962827 1.829779 2.755802 18 O 3.183159 5.648860 7.311796 3.743559 1.423474 19 O 3.183349 5.629344 7.286068 3.072821 1.423482 16 17 18 19 16 H 0.000000 17 H 4.528284 0.000000 18 O 3.794484 3.061499 0.000000 19 O 3.134447 3.749391 2.530064 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 -3.307764 0.671093 -0.005250 2 6 0 -2.109958 1.378853 -0.001017 3 6 0 -0.859362 0.721174 0.003241 4 6 0 -0.834002 -0.693985 0.003957 5 6 0 -2.061542 -1.393814 -0.000639 6 6 0 -3.283214 -0.727968 -0.005235 7 1 0 0.565193 2.077871 0.938743 8 1 0 -4.257914 1.202226 -0.007768 9 1 0 -2.130972 2.468871 -0.000778 10 6 0 0.309926 1.586797 0.015678 11 6 0 0.364633 -1.525862 0.017002 12 1 0 -2.046150 -2.483933 0.000119 13 1 0 -4.214254 -1.291951 -0.007708 14 1 0 0.597230 -2.064984 -0.889031 15 16 0 2.205318 -0.000912 -0.004224 16 1 0 0.561796 2.108648 -0.891461 17 1 0 0.600559 -2.032359 0.940454 18 8 0 2.871730 -0.003447 1.253618 19 8 0 2.844160 -0.004994 -1.276295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3458444 0.5602191 0.5011730 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6090024630 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.514961999937E-01 A.U. after 17 cycles Convg = 0.6186D-08 -V/T = 1.0015 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 -0.000008161 -0.000105051 0.000028409 2 6 0.000007353 0.000038736 0.000471760 3 6 -0.000966817 0.001022843 -0.000693269 4 6 -0.001516911 -0.001273760 -0.000588582 5 6 -0.000022703 -0.000065533 0.000402286 6 6 -0.000022089 0.000106960 0.000000207 7 1 -0.000327157 0.000702453 0.000005380 8 1 -0.000016387 -0.000008619 -0.000010843 9 1 0.000014546 0.000003808 -0.000021284 10 6 -0.048439927 -0.041889853 0.000799144 11 6 -0.049072574 0.041150387 0.000882244 12 1 0.000008451 -0.000003859 -0.000011305 13 1 -0.000015437 0.000006358 -0.000001790 14 1 -0.000495810 -0.000476081 -0.000630939 15 16 0.098557840 0.000711158 -0.000779321 16 1 -0.000176413 0.000841355 -0.000135820 17 1 -0.000600471 -0.000411220 0.000441688 18 8 0.001583384 -0.000176284 0.000664186 19 8 0.001509282 -0.000173796 -0.000822154 ------------------------------------------------------------------- Cartesian Forces: Max 0.098557840 RMS 0.017738303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020961289 RMS 0.004069277 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01368 -0.00167 -0.00144 0.00099 0.00209 Eigenvalues --- 0.00302 0.00333 0.00854 0.00865 0.00934 Eigenvalues --- 0.00973 0.01225 0.01351 0.01887 0.01896 Eigenvalues --- 0.02263 0.02542 0.02565 0.02622 0.02623 Eigenvalues --- 0.04012 0.04938 0.05455 0.05941 0.06813 Eigenvalues --- 0.07828 0.08872 0.10896 0.11256 0.11407 Eigenvalues --- 0.11994 0.13695 0.15287 0.18878 0.20433 Eigenvalues --- 0.20870 0.20957 0.21837 0.26128 0.26241 Eigenvalues --- 0.26895 0.28116 0.28869 0.32561 0.39279 Eigenvalues --- 0.40061 0.43161 0.50464 0.51899 0.54032 Eigenvalues --- 0.66846 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R11 R25 1 0.38443 0.36038 0.30574 0.29423 0.16639 R16 R29 R17 D55 D52 1 0.16144 0.15644 0.15195 -0.15168 0.15121 RFO step: Lambda0=4.211295340D-02 Lambda=-7.22314485D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.02194526 RMS(Int)= 0.00073746 Iteration 2 RMS(Cart)= 0.00038759 RMS(Int)= 0.00025963 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00025963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62915 0.00007 0.00000 -0.00023 -0.00023 2.62892 R2 2.64425 0.00009 0.00000 0.00041 0.00044 2.64469 R3 2.05702 -0.00002 0.00000 -0.00001 -0.00001 2.05701 R4 2.67017 -0.00009 0.00000 0.00009 0.00006 2.67023 R5 2.06022 0.00000 0.00000 -0.00005 -0.00005 2.06017 R6 2.67469 -0.00509 0.00000 -0.00123 -0.00118 2.67351 R7 2.74934 0.00269 0.00000 -0.00638 -0.00630 2.74303 R8 5.95000 -0.01074 0.00000 0.12464 0.12435 6.07435 R9 2.67023 -0.00010 0.00000 0.00035 0.00036 2.67059 R10 2.75726 0.00258 0.00000 0.00089 0.00133 2.75859 R11 5.89094 -0.01092 0.00000 0.06780 0.06752 5.95846 R12 2.62927 0.00007 0.00000 -0.00014 -0.00011 2.62916 R13 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06023 R14 2.05704 -0.00002 0.00000 0.00004 0.00004 2.05709 R15 2.03386 0.00287 0.00000 -0.00496 -0.00478 2.02908 R16 5.31162 -0.00967 0.00000 0.05756 0.05741 5.36903 R17 5.90101 -0.00559 0.00000 0.07760 0.07777 5.97879 R18 4.67253 -0.02052 0.00000 0.14112 0.14082 4.81335 R19 2.03413 0.00287 0.00000 -0.00442 -0.00441 2.02972 R20 2.04025 0.00280 0.00000 0.00098 0.00109 2.04134 R21 4.51721 -0.02096 0.00000 -0.00483 -0.00480 4.51242 R22 2.03965 0.00286 0.00000 0.00034 0.00018 2.03982 R23 5.21962 -0.00980 0.00000 -0.01873 -0.01890 5.20072 R24 5.80679 -0.00574 0.00000 -0.00059 -0.00073 5.80606 R25 5.32440 -0.00960 0.00000 0.07863 0.07881 5.40321 R26 5.20771 -0.00983 0.00000 -0.03488 -0.03473 5.17298 R27 2.68998 0.00502 0.00000 0.00217 0.00199 2.69196 R28 2.68999 0.00491 0.00000 0.00206 0.00210 2.69209 R29 5.92325 -0.00553 0.00000 0.10906 0.10922 6.03247 R30 5.78539 -0.00579 0.00000 -0.02889 -0.02853 5.75686 A1 2.08694 -0.00027 0.00000 -0.00010 -0.00011 2.08683 A2 2.09818 0.00014 0.00000 0.00010 0.00010 2.09828 A3 2.09807 0.00014 0.00000 0.00001 0.00001 2.09807 A4 2.12376 -0.00062 0.00000 -0.00104 -0.00111 2.12266 A5 2.08521 0.00030 0.00000 0.00122 0.00125 2.08645 A6 2.07422 0.00033 0.00000 -0.00017 -0.00014 2.07407 A7 2.07286 0.00091 0.00000 0.00168 0.00180 2.07466 A8 2.02019 0.00303 0.00000 0.00465 0.00479 2.02498 A9 2.88878 -0.00082 0.00000 0.01496 0.01484 2.90363 A10 2.19011 -0.00394 0.00000 -0.00639 -0.00669 2.18342 A11 2.07102 0.00085 0.00000 -0.00082 -0.00091 2.07011 A12 2.19539 -0.00384 0.00000 -0.00003 -0.00019 2.19520 A13 2.01675 0.00299 0.00000 0.00080 0.00104 2.01779 A14 2.84759 -0.00098 0.00000 -0.02404 -0.02403 2.82356 A15 2.12443 -0.00060 0.00000 -0.00016 -0.00016 2.12427 A16 2.07482 0.00031 0.00000 0.00022 0.00022 2.07504 A17 2.08393 0.00029 0.00000 -0.00006 -0.00006 2.08387 A18 2.08736 -0.00026 0.00000 0.00044 0.00048 2.08783 A19 2.09789 0.00013 0.00000 -0.00022 -0.00024 2.09765 A20 2.09794 0.00013 0.00000 -0.00022 -0.00024 2.09770 A21 1.52834 -0.00389 0.00000 0.03858 0.03845 1.56679 A22 2.05943 -0.00283 0.00000 0.00729 0.00644 2.06587 A23 2.05929 -0.00294 0.00000 0.00617 0.00560 2.06489 A24 2.03317 -0.00043 0.00000 0.02213 0.02113 2.05431 A25 2.04224 -0.00331 0.00000 -0.00938 -0.00953 2.03271 A26 2.04290 -0.00322 0.00000 -0.00857 -0.00826 2.03464 A27 2.02258 -0.00082 0.00000 0.01239 0.01225 2.03483 A28 1.49927 -0.00397 0.00000 0.00504 0.00506 1.50433 A29 0.74016 0.00170 0.00000 -0.01453 -0.01451 0.72565 A30 0.92326 0.00096 0.00000 -0.01862 -0.01866 0.90460 A31 1.16523 0.00143 0.00000 -0.01364 -0.01366 1.15156 A32 0.73961 0.00167 0.00000 -0.01556 -0.01541 0.72420 A33 1.16085 0.00144 0.00000 -0.01896 -0.01906 1.14179 A34 2.04204 0.00265 0.00000 0.01342 0.01307 2.05511 A35 2.02595 0.00259 0.00000 -0.00466 -0.00455 2.02140 A36 1.15343 0.00150 0.00000 -0.02507 -0.02499 1.12843 A37 0.92149 0.00103 0.00000 -0.01987 -0.01949 0.90200 A38 0.74819 0.00160 0.00000 -0.00782 -0.00787 0.74031 A39 1.15772 0.00149 0.00000 -0.02065 -0.02050 1.13722 A40 0.74876 0.00164 0.00000 -0.00709 -0.00717 0.74159 A41 2.04174 0.00263 0.00000 0.01287 0.01252 2.05426 A42 2.02557 0.00257 0.00000 -0.00549 -0.00541 2.02016 A43 1.59031 0.00225 0.00000 -0.03946 -0.03953 1.55078 A44 1.89697 0.00311 0.00000 -0.03099 -0.03118 1.86579 A45 0.66249 0.00212 0.00000 -0.00570 -0.00586 0.65663 A46 1.66131 0.00157 0.00000 -0.04664 -0.04671 1.61460 A47 2.16976 0.00165 0.00000 0.01600 0.01568 2.18544 A48 1.38909 0.00202 0.00000 -0.03068 -0.03050 1.35859 A49 1.60694 0.00230 0.00000 -0.02148 -0.02137 1.58557 A50 1.59500 0.00225 0.00000 -0.03550 -0.03540 1.55960 A51 1.93147 0.00166 0.00000 0.00868 0.00849 1.93996 A52 1.93163 0.00168 0.00000 0.00860 0.00842 1.94005 A53 1.60207 0.00230 0.00000 -0.02648 -0.02667 1.57540 A54 1.92998 0.00162 0.00000 0.00612 0.00603 1.93602 A55 1.93017 0.00164 0.00000 0.00662 0.00658 1.93675 A56 1.69011 0.00171 0.00000 -0.01341 -0.01367 1.67644 A57 0.67601 0.00212 0.00000 0.00656 0.00654 0.68255 A58 2.15831 0.00148 0.00000 0.00074 0.00071 2.15902 A59 1.89673 0.00311 0.00000 -0.03207 -0.03244 1.86429 A60 2.15637 0.00156 0.00000 0.00098 0.00096 2.15733 A61 2.17191 0.00159 0.00000 0.01739 0.01734 2.18924 A62 2.18896 -0.00539 0.00000 -0.00740 -0.00715 2.18182 A63 1.51770 -0.00392 0.00000 0.02301 0.02283 1.54053 A64 1.50944 -0.00396 0.00000 0.01830 0.01805 1.52749 A65 1.45397 -0.00029 0.00000 -0.04154 -0.04173 1.41224 A66 1.47479 -0.00022 0.00000 -0.01736 -0.01748 1.45731 D1 0.00008 -0.00002 0.00000 -0.00014 -0.00013 -0.00005 D2 -3.14132 -0.00001 0.00000 0.00028 0.00002 -3.14131 D3 3.14083 -0.00001 0.00000 -0.00130 -0.00113 3.13970 D4 -0.00056 -0.00001 0.00000 -0.00089 -0.00099 -0.00155 D5 0.00029 0.00000 0.00000 0.00052 0.00081 0.00110 D6 3.14072 0.00001 0.00000 -0.00094 -0.00083 3.13989 D7 -3.14047 -0.00001 0.00000 0.00169 0.00182 -3.13865 D8 -0.00004 0.00000 0.00000 0.00023 0.00017 0.00014 D9 -0.00064 0.00002 0.00000 -0.00093 -0.00151 -0.00214 D10 -3.13527 -0.00003 0.00000 0.00741 0.00736 -3.12791 D11 3.11873 -0.00003 0.00000 -0.02517 -0.02570 3.09303 D12 3.14076 0.00001 0.00000 -0.00134 -0.00165 3.13911 D13 0.00613 -0.00003 0.00000 0.00700 0.00722 0.01335 D14 -0.02305 -0.00004 0.00000 -0.02558 -0.02585 -0.04890 D15 0.00082 0.00000 0.00000 0.00159 0.00241 0.00323 D16 -3.13410 -0.00008 0.00000 0.00973 0.00995 -3.12414 D17 3.13472 0.00008 0.00000 -0.00759 -0.00728 3.12744 D18 -0.00020 0.00000 0.00000 0.00055 0.00026 0.00006 D19 1.31166 -0.00588 0.00000 0.05400 0.05353 1.36519 D20 -1.28403 0.00603 0.00000 -0.02048 -0.02098 -1.30501 D21 -1.82244 -0.00595 0.00000 0.06294 0.06298 -1.75946 D22 1.86505 0.00596 0.00000 -0.01153 -0.01153 1.85353 D23 0.53889 0.00075 0.00000 0.04406 0.04414 0.58303 D24 -3.12971 0.00000 0.00000 0.01213 0.01209 -3.11762 D25 -2.76318 0.00091 0.00000 0.01457 0.01460 -2.74858 D26 -0.46784 -0.00062 0.00000 0.03503 0.03520 -0.43264 D27 2.78086 -0.00094 0.00000 0.00192 0.00177 2.78263 D28 1.47319 -0.00069 0.00000 0.02148 0.02164 1.49483 D29 -1.43786 0.00073 0.00000 0.01665 0.01669 -1.42117 D30 -0.00048 -0.00002 0.00000 -0.00124 -0.00178 -0.00227 D31 -3.14136 -0.00002 0.00000 -0.00009 -0.00036 3.14146 D32 3.13511 0.00003 0.00000 -0.00857 -0.00857 3.12654 D33 -0.00577 0.00003 0.00000 -0.00741 -0.00715 -0.01292 D34 -3.11992 0.00002 0.00000 0.02256 0.02191 -3.09801 D35 0.02239 0.00003 0.00000 0.02371 0.02333 0.04572 D36 -1.90508 -0.00596 0.00000 -0.02871 -0.02880 -1.93388 D37 1.86227 0.00594 0.00000 -0.02438 -0.02462 1.83765 D38 1.24300 -0.00603 0.00000 -0.02079 -0.02146 1.22155 D39 -1.27283 0.00587 0.00000 -0.01646 -0.01727 -1.29010 D40 -2.78697 0.00094 0.00000 -0.00794 -0.00780 -2.79477 D41 3.12981 0.00000 0.00000 -0.01225 -0.01207 3.11774 D42 0.47359 0.00063 0.00000 -0.03052 -0.03036 0.44323 D43 2.76950 -0.00091 0.00000 -0.00927 -0.00910 2.76039 D44 -0.54435 -0.00078 0.00000 -0.04990 -0.05001 -0.59437 D45 -1.47166 0.00078 0.00000 -0.01833 -0.01827 -1.48993 D46 1.43647 -0.00080 0.00000 -0.01952 -0.01949 1.41699 D47 -0.00008 0.00002 0.00000 0.00018 0.00016 0.00008 D48 -3.14052 0.00001 0.00000 0.00164 0.00180 -3.13872 D49 3.14079 0.00002 0.00000 -0.00098 -0.00127 3.13952 D50 0.00036 0.00001 0.00000 0.00048 0.00037 0.00073 D51 1.82034 0.00615 0.00000 -0.00937 -0.00975 1.81059 D52 -1.85906 -0.00635 0.00000 0.05913 0.05952 -1.79954 D53 -0.95765 -0.00100 0.00000 -0.03061 -0.03105 -0.98870 D54 -1.80876 -0.00607 0.00000 0.02032 0.02030 -1.78846 D55 1.87060 0.00639 0.00000 -0.04853 -0.04919 1.82140 D56 1.85576 0.00612 0.00000 0.02414 0.02408 1.87984 D57 -1.90433 -0.00648 0.00000 0.01248 0.01256 -1.89176 D58 -1.86808 -0.00622 0.00000 -0.03811 -0.03835 -1.90643 D59 1.89225 0.00642 0.00000 -0.02616 -0.02638 1.86588 D60 -0.91748 -0.00100 0.00000 0.01689 0.01685 -0.90063 D61 -1.66207 -0.00155 0.00000 0.04704 0.04710 -1.61497 D62 -1.69065 -0.00170 0.00000 0.01401 0.01415 -1.67650 D63 0.91338 0.00098 0.00000 -0.02024 -0.02009 0.89329 D64 0.96110 0.00102 0.00000 0.03392 0.03348 0.99458 Item Value Threshold Converged? Maximum Force 0.020961 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.116022 0.001800 NO RMS Displacement 0.021966 0.001200 NO Predicted change in Energy= 8.811633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.308474 0.689783 0.012952 2 6 0 2.110358 1.396762 0.006561 3 6 0 0.860860 0.736936 0.002033 4 6 0 0.835374 -0.677597 0.001427 5 6 0 2.063630 -1.376522 0.009395 6 6 0 3.284600 -0.709521 0.015053 7 1 0 -0.599362 2.036844 -0.956550 8 1 0 4.258356 1.221385 0.014569 9 1 0 2.129364 2.486792 0.004655 10 6 0 -0.311226 1.592869 -0.022318 11 6 0 -0.363884 -1.509532 -0.023655 12 1 0 2.049361 -2.466654 0.009087 13 1 0 4.216068 -1.272838 0.018443 14 1 0 -0.582562 -2.066158 0.875924 15 16 0 -2.255016 -0.052463 0.026217 16 1 0 -0.585900 2.106242 0.880261 17 1 0 -0.596140 -1.993886 -0.959937 18 8 0 -2.944313 -0.070646 -1.220302 19 8 0 -2.880127 -0.072182 1.306184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391166 0.000000 3 C 2.448092 1.413024 0.000000 4 C 2.825966 2.434866 1.414762 0.000000 5 C 2.412316 2.773679 2.431751 1.413213 0.000000 6 C 1.399510 2.411503 2.822574 2.449472 1.391291 7 H 4.245667 2.946162 2.177358 3.216267 4.435723 8 H 1.088522 2.155161 3.431884 3.914474 3.400878 9 H 2.149327 1.090197 2.161274 3.418739 3.863876 10 C 3.730822 2.429683 1.451551 2.543672 3.802397 11 C 4.280718 3.816980 2.558765 1.459783 2.431380 12 H 3.398305 3.863899 3.416954 2.162070 1.090225 13 H 2.162323 3.400136 3.911123 3.432738 2.154953 14 H 4.845627 4.472072 3.271771 2.168730 2.868589 15 S 5.612800 4.599688 3.214408 3.153081 4.517092 16 H 4.233760 2.921732 2.177015 3.246864 4.461845 17 H 4.836797 4.444744 3.241239 2.169349 2.897434 18 O 6.418451 5.404459 4.077454 4.018339 5.319489 19 O 6.368031 5.362066 4.043570 3.984202 5.274817 6 7 8 9 10 6 C 0.000000 7 H 4.855069 0.000000 8 H 2.162545 5.020505 0.000000 9 H 3.398690 2.927851 2.476683 0.000000 10 C 4.269937 1.073743 4.584806 2.599290 0.000000 11 C 3.735365 3.674578 5.368843 4.710381 3.102848 12 H 2.147875 5.313161 4.298991 4.954094 4.696071 13 H 1.088563 5.923932 2.494585 4.299923 5.358202 14 H 4.187661 4.493647 5.914758 5.370569 3.777425 15 S 5.578458 2.841166 6.636780 5.066663 2.547115 16 H 4.863936 1.838170 4.999921 2.878222 1.074079 17 H 4.202421 4.030733 5.903708 5.332475 3.718214 18 O 6.382290 3.163838 7.421098 5.812332 3.337004 19 O 6.330646 3.843155 7.368821 5.773848 3.337149 11 12 13 14 15 11 C 0.000000 12 H 2.596326 0.000000 13 H 4.586258 2.473844 0.000000 14 H 1.080229 2.799790 4.938773 0.000000 15 S 2.387868 4.935207 6.585158 2.752103 0.000000 16 H 3.733654 5.349291 5.934628 4.172404 2.859257 17 H 1.079429 2.856780 4.963315 1.837333 2.737424 18 O 3.187628 5.673538 7.365515 3.735519 1.424525 19 O 3.188404 5.631679 7.311350 3.072437 1.424594 16 17 18 19 16 H 0.000000 17 H 4.494161 0.000000 18 O 3.835795 3.046401 0.000000 19 O 3.192243 3.747645 2.527302 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 -3.339068 0.643604 -0.011264 2 6 0 -2.153529 1.371455 -0.002716 3 6 0 -0.892692 0.733608 0.006003 4 6 0 -0.842457 -0.680260 0.008642 5 6 0 -2.058267 -1.400588 -0.001573 6 6 0 -3.290704 -0.755069 -0.011357 7 1 0 0.542017 2.060164 0.966601 8 1 0 -4.298101 1.158495 -0.016110 9 1 0 -2.191614 2.460986 -0.002375 10 6 0 0.264167 1.609958 0.032236 11 6 0 0.371107 -1.491041 0.038023 12 1 0 -2.024923 -2.490301 0.000288 13 1 0 -4.212159 -1.334609 -0.016406 14 1 0 0.601871 -2.044963 -0.860205 15 16 0 2.236575 -0.001161 -0.008919 16 1 0 0.532200 2.126847 -0.870333 17 1 0 0.609328 -1.969997 0.975583 18 8 0 2.922786 -0.005600 1.239427 19 8 0 2.865318 -0.011655 -1.287215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3538514 0.5496988 0.4930351 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8044007765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.602422046117E-01 A.U. after 17 cycles Convg = 0.9480D-08 -V/T = 1.0018 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 -0.000047485 -0.000150590 0.000071004 2 6 0.000041940 0.000016612 0.001176042 3 6 -0.001634300 0.001813955 -0.001673177 4 6 -0.002914162 -0.002406514 -0.001311062 5 6 -0.000039107 -0.000082127 0.000925507 6 6 -0.000083545 0.000153909 -0.000006044 7 1 -0.000702937 0.001256550 -0.000206370 8 1 -0.000011067 -0.000011961 -0.000031044 9 1 0.000015165 -0.000021139 -0.000052205 10 6 -0.043667931 -0.038464997 0.001635528 11 6 -0.045009924 0.037176947 0.001878217 12 1 -0.000003282 0.000017458 -0.000024772 13 1 -0.000007055 0.000006279 -0.000006770 14 1 -0.000915710 -0.000843468 -0.001192679 15 16 0.091009276 0.001251860 -0.001303781 16 1 -0.000277305 0.001730519 -0.000136196 17 1 -0.001178303 -0.000663876 0.000705412 18 8 0.002793433 -0.000391185 0.000946571 19 8 0.002632300 -0.000388230 -0.001394181 ------------------------------------------------------------------- Cartesian Forces: Max 0.091009276 RMS 0.016298790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019205006 RMS 0.003703917 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01506 -0.00162 -0.00145 0.00099 0.00209 Eigenvalues --- 0.00301 0.00332 0.00853 0.00865 0.00933 Eigenvalues --- 0.00973 0.01225 0.01349 0.01884 0.01896 Eigenvalues --- 0.02263 0.02534 0.02570 0.02622 0.02623 Eigenvalues --- 0.04011 0.04923 0.05447 0.05918 0.06801 Eigenvalues --- 0.07813 0.08871 0.10895 0.11256 0.11403 Eigenvalues --- 0.11940 0.13684 0.15285 0.18872 0.20410 Eigenvalues --- 0.20845 0.20938 0.21808 0.26126 0.26236 Eigenvalues --- 0.26891 0.28116 0.28857 0.32521 0.39264 Eigenvalues --- 0.40048 0.43141 0.50451 0.51892 0.54030 Eigenvalues --- 0.66844 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R11 R25 1 0.39272 0.34843 0.31267 0.28953 0.17731 R29 D55 R16 D52 R17 1 0.17031 -0.15965 0.15840 0.15685 0.15505 RFO step: Lambda0=3.765564015D-02 Lambda=-7.80191080D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02211338 RMS(Int)= 0.00073283 Iteration 2 RMS(Cart)= 0.00039634 RMS(Int)= 0.00026859 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 0.00007 0.00000 -0.00018 -0.00019 2.62874 R2 2.64469 0.00011 0.00000 0.00021 0.00024 2.64493 R3 2.05701 -0.00002 0.00000 -0.00003 -0.00003 2.05698 R4 2.67023 -0.00014 0.00000 -0.00017 -0.00021 2.67002 R5 2.06017 -0.00002 0.00000 -0.00005 -0.00005 2.06013 R6 2.67351 -0.00364 0.00000 0.00071 0.00087 2.67438 R7 2.74303 0.00228 0.00000 -0.00687 -0.00673 2.73630 R8 6.07435 -0.01033 0.00000 0.11981 0.11950 6.19385 R9 2.67059 -0.00019 0.00000 0.00048 0.00049 2.67107 R10 2.75859 0.00188 0.00000 0.00018 0.00069 2.75928 R11 5.95846 -0.01078 0.00000 0.05615 0.05583 6.01429 R12 2.62916 0.00006 0.00000 -0.00013 -0.00009 2.62907 R13 2.06023 -0.00002 0.00000 0.00006 0.00006 2.06029 R14 2.05709 -0.00001 0.00000 0.00010 0.00010 2.05719 R15 2.02908 0.00245 0.00000 -0.00444 -0.00418 2.02490 R16 5.36903 -0.00863 0.00000 0.05141 0.05121 5.42024 R17 5.97879 -0.00529 0.00000 0.07205 0.07217 6.05096 R18 4.81335 -0.01835 0.00000 0.14506 0.14473 4.95808 R19 2.02972 0.00245 0.00000 -0.00343 -0.00342 2.02630 R20 2.04134 0.00219 0.00000 0.00108 0.00121 2.04254 R21 4.51242 -0.01921 0.00000 -0.01289 -0.01285 4.49957 R22 2.03982 0.00236 0.00000 0.00050 0.00037 2.04020 R23 5.20072 -0.00890 0.00000 -0.02114 -0.02132 5.17941 R24 5.80606 -0.00564 0.00000 -0.00913 -0.00926 5.79681 R25 5.40321 -0.00839 0.00000 0.08854 0.08874 5.49195 R26 5.17298 -0.00899 0.00000 -0.04238 -0.04224 5.13074 R27 2.69196 0.00398 0.00000 0.00156 0.00137 2.69334 R28 2.69209 0.00367 0.00000 0.00115 0.00118 2.69327 R29 6.03247 -0.00513 0.00000 0.11730 0.11745 6.14992 R30 5.75686 -0.00574 0.00000 -0.04440 -0.04404 5.71283 A1 2.08683 -0.00014 0.00000 -0.00025 -0.00025 2.08658 A2 2.09828 0.00008 0.00000 0.00014 0.00014 2.09842 A3 2.09807 0.00007 0.00000 0.00011 0.00011 2.09818 A4 2.12266 -0.00063 0.00000 -0.00083 -0.00090 2.12176 A5 2.08645 0.00030 0.00000 0.00105 0.00109 2.08754 A6 2.07407 0.00033 0.00000 -0.00023 -0.00019 2.07388 A7 2.07466 0.00078 0.00000 0.00196 0.00209 2.07676 A8 2.02498 0.00273 0.00000 0.00467 0.00472 2.02970 A9 2.90363 -0.00047 0.00000 0.01761 0.01748 2.92111 A10 2.18342 -0.00351 0.00000 -0.00676 -0.00701 2.17641 A11 2.07011 0.00067 0.00000 -0.00199 -0.00213 2.06798 A12 2.19520 -0.00327 0.00000 0.00218 0.00204 2.19725 A13 2.01779 0.00260 0.00000 -0.00028 -0.00003 2.01776 A14 2.82356 -0.00081 0.00000 -0.02505 -0.02500 2.79855 A15 2.12427 -0.00058 0.00000 0.00054 0.00056 2.12483 A16 2.07504 0.00028 0.00000 -0.00016 -0.00017 2.07487 A17 2.08387 0.00029 0.00000 -0.00038 -0.00039 2.08348 A18 2.08783 -0.00011 0.00000 0.00056 0.00061 2.08844 A19 2.09765 0.00005 0.00000 -0.00024 -0.00026 2.09739 A20 2.09770 0.00006 0.00000 -0.00033 -0.00035 2.09735 A21 1.56679 -0.00366 0.00000 0.04340 0.04332 1.61011 A22 2.06587 -0.00214 0.00000 0.00961 0.00854 2.07441 A23 2.06489 -0.00235 0.00000 0.00642 0.00578 2.07067 A24 2.05431 -0.00028 0.00000 0.01769 0.01647 2.07078 A25 2.03271 -0.00301 0.00000 -0.00815 -0.00832 2.02439 A26 2.03464 -0.00285 0.00000 -0.00680 -0.00646 2.02819 A27 2.03483 -0.00100 0.00000 0.00834 0.00816 2.04299 A28 1.50433 -0.00384 0.00000 0.00226 0.00227 1.50661 A29 0.72565 0.00159 0.00000 -0.01304 -0.01308 0.71256 A30 0.90460 0.00099 0.00000 -0.01703 -0.01710 0.88750 A31 1.15156 0.00144 0.00000 -0.01127 -0.01129 1.14027 A32 0.72420 0.00152 0.00000 -0.01489 -0.01473 0.70947 A33 1.14179 0.00146 0.00000 -0.01704 -0.01715 1.12465 A34 2.05511 0.00233 0.00000 0.01164 0.01131 2.06642 A35 2.02140 0.00218 0.00000 -0.00598 -0.00587 2.01553 A36 1.12843 0.00161 0.00000 -0.02246 -0.02246 1.10597 A37 0.90200 0.00115 0.00000 -0.01761 -0.01731 0.88469 A38 0.74031 0.00138 0.00000 -0.00665 -0.00666 0.73365 A39 1.13722 0.00159 0.00000 -0.01913 -0.01901 1.11821 A40 0.74159 0.00146 0.00000 -0.00573 -0.00576 0.73583 A41 2.05426 0.00228 0.00000 0.01026 0.00995 2.06421 A42 2.02016 0.00214 0.00000 -0.00782 -0.00773 2.01243 A43 1.55078 0.00220 0.00000 -0.03638 -0.03649 1.51429 A44 1.86579 0.00300 0.00000 -0.02754 -0.02778 1.83801 A45 0.65663 0.00184 0.00000 -0.00659 -0.00677 0.64986 A46 1.61460 0.00160 0.00000 -0.04359 -0.04367 1.57093 A47 2.18544 0.00149 0.00000 0.01485 0.01448 2.19992 A48 1.35859 0.00197 0.00000 -0.02797 -0.02785 1.33074 A49 1.58557 0.00229 0.00000 -0.01816 -0.01808 1.56748 A50 1.55960 0.00218 0.00000 -0.03256 -0.03251 1.52709 A51 1.93996 0.00144 0.00000 0.00842 0.00819 1.94815 A52 1.94005 0.00145 0.00000 0.00729 0.00715 1.94720 A53 1.57540 0.00229 0.00000 -0.02468 -0.02489 1.55051 A54 1.93602 0.00136 0.00000 0.00292 0.00286 1.93888 A55 1.93675 0.00138 0.00000 0.00373 0.00368 1.94043 A56 1.67644 0.00190 0.00000 -0.01058 -0.01085 1.66559 A57 0.68255 0.00180 0.00000 0.00642 0.00641 0.68896 A58 2.15902 0.00110 0.00000 -0.00355 -0.00360 2.15541 A59 1.86429 0.00300 0.00000 -0.03026 -0.03062 1.83367 A60 2.15733 0.00129 0.00000 0.00125 0.00123 2.15856 A61 2.18924 0.00135 0.00000 0.01492 0.01485 2.20409 A62 2.18182 -0.00463 0.00000 -0.00340 -0.00321 2.17861 A63 1.54053 -0.00378 0.00000 0.01947 0.01926 1.55980 A64 1.52749 -0.00377 0.00000 0.01876 0.01854 1.54603 A65 1.41224 0.00006 0.00000 -0.03833 -0.03856 1.37368 A66 1.45731 0.00024 0.00000 -0.01363 -0.01381 1.44350 D1 -0.00005 -0.00003 0.00000 -0.00076 -0.00074 -0.00079 D2 -3.14131 -0.00002 0.00000 0.00011 -0.00012 -3.14142 D3 3.13970 -0.00003 0.00000 -0.00233 -0.00216 3.13754 D4 -0.00155 -0.00002 0.00000 -0.00146 -0.00154 -0.00309 D5 0.00110 0.00000 0.00000 0.00096 0.00123 0.00233 D6 3.13989 0.00001 0.00000 -0.00082 -0.00073 3.13917 D7 -3.13865 0.00000 0.00000 0.00252 0.00265 -3.13600 D8 0.00014 0.00001 0.00000 0.00075 0.00070 0.00083 D9 -0.00214 0.00003 0.00000 -0.00133 -0.00188 -0.00402 D10 -3.12791 -0.00004 0.00000 0.00782 0.00784 -3.12007 D11 3.09303 -0.00008 0.00000 -0.02307 -0.02359 3.06944 D12 3.13911 0.00001 0.00000 -0.00219 -0.00250 3.13661 D13 0.01335 -0.00005 0.00000 0.00696 0.00722 0.02056 D14 -0.04890 -0.00010 0.00000 -0.02394 -0.02420 -0.07311 D15 0.00323 0.00001 0.00000 0.00314 0.00391 0.00714 D16 -3.12414 -0.00014 0.00000 0.01171 0.01193 -3.11222 D17 3.12744 0.00015 0.00000 -0.00679 -0.00656 3.12088 D18 0.00006 0.00000 0.00000 0.00179 0.00146 0.00152 D19 1.36519 -0.00525 0.00000 0.05943 0.05893 1.42411 D20 -1.30501 0.00556 0.00000 -0.02108 -0.02169 -1.32669 D21 -1.75946 -0.00537 0.00000 0.06912 0.06916 -1.69030 D22 1.85353 0.00544 0.00000 -0.01139 -0.01145 1.84208 D23 0.58303 0.00068 0.00000 0.04043 0.04041 0.62345 D24 -3.11762 0.00002 0.00000 0.00939 0.00938 -3.10824 D25 -2.74858 0.00071 0.00000 0.01079 0.01082 -2.73776 D26 -0.43264 -0.00036 0.00000 0.03366 0.03380 -0.39884 D27 2.78263 -0.00077 0.00000 -0.00131 -0.00143 2.78120 D28 1.49483 -0.00054 0.00000 0.02170 0.02189 1.51672 D29 -1.42117 0.00065 0.00000 0.01211 0.01214 -1.40903 D30 -0.00227 -0.00005 0.00000 -0.00302 -0.00350 -0.00577 D31 3.14146 -0.00003 0.00000 -0.00096 -0.00120 3.14027 D32 3.12654 0.00004 0.00000 -0.01071 -0.01069 3.11585 D33 -0.01292 0.00006 0.00000 -0.00865 -0.00838 -0.02130 D34 -3.09801 0.00004 0.00000 0.01792 0.01726 -3.08076 D35 0.04572 0.00006 0.00000 0.01998 0.01956 0.06528 D36 -1.93388 -0.00549 0.00000 -0.03376 -0.03388 -1.96776 D37 1.83765 0.00539 0.00000 -0.02666 -0.02690 1.81075 D38 1.22155 -0.00562 0.00000 -0.02540 -0.02604 1.19550 D39 -1.29010 0.00526 0.00000 -0.01830 -0.01907 -1.30918 D40 -2.79477 0.00076 0.00000 -0.00623 -0.00616 -2.80093 D41 3.11774 -0.00001 0.00000 -0.01016 -0.00996 3.10778 D42 0.44323 0.00038 0.00000 -0.03045 -0.03031 0.41293 D43 2.76039 -0.00072 0.00000 -0.00623 -0.00609 2.75431 D44 -0.59437 -0.00074 0.00000 -0.04850 -0.04856 -0.64293 D45 -1.48993 0.00075 0.00000 -0.01422 -0.01412 -1.50405 D46 1.41699 -0.00081 0.00000 -0.01886 -0.01883 1.39816 D47 0.00008 0.00004 0.00000 0.00095 0.00092 0.00100 D48 -3.13872 0.00003 0.00000 0.00273 0.00288 -3.13584 D49 3.13952 0.00003 0.00000 -0.00111 -0.00140 3.13812 D50 0.00073 0.00001 0.00000 0.00066 0.00056 0.00129 D51 1.81059 0.00532 0.00000 -0.01865 -0.01909 1.79151 D52 -1.79954 -0.00598 0.00000 0.05834 0.05864 -1.74090 D53 -0.98870 -0.00078 0.00000 -0.02845 -0.02886 -1.01756 D54 -1.78846 -0.00521 0.00000 0.02375 0.02372 -1.76475 D55 1.82140 0.00602 0.00000 -0.05407 -0.05459 1.76681 D56 1.87984 0.00535 0.00000 0.02344 0.02330 1.90314 D57 -1.89176 -0.00621 0.00000 0.01081 0.01087 -1.88089 D58 -1.90643 -0.00553 0.00000 -0.03725 -0.03748 -1.94391 D59 1.86588 0.00610 0.00000 -0.02413 -0.02437 1.84151 D60 -0.90063 -0.00075 0.00000 0.01966 0.01960 -0.88103 D61 -1.61497 -0.00159 0.00000 0.04391 0.04402 -1.57095 D62 -1.67650 -0.00190 0.00000 0.01093 0.01112 -1.66538 D63 0.89329 0.00070 0.00000 -0.02198 -0.02182 0.87148 D64 0.99458 0.00085 0.00000 0.03176 0.03135 1.02593 Item Value Threshold Converged? Maximum Force 0.019205 0.000450 NO RMS Force 0.003704 0.000300 NO Maximum Displacement 0.101050 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy= 7.756064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.324367 0.685793 0.018770 2 6 0 2.132765 1.403472 0.009460 3 6 0 0.878062 0.753846 0.004040 4 6 0 0.838140 -0.660812 0.003233 5 6 0 2.060890 -1.369755 0.016775 6 6 0 3.287527 -0.713349 0.023880 7 1 0 -0.608550 2.007505 -0.976132 8 1 0 4.279065 1.208671 0.018994 9 1 0 2.160411 2.493286 0.005312 10 6 0 -0.288069 1.611401 -0.033489 11 6 0 -0.367761 -1.483149 -0.036810 12 1 0 2.037627 -2.459765 0.017503 13 1 0 4.213931 -1.285045 0.028887 14 1 0 -0.577465 -2.059954 0.852905 15 16 0 -2.291124 -0.081601 0.039513 16 1 0 -0.581652 2.119280 0.864083 17 1 0 -0.600478 -1.942235 -0.985849 18 8 0 -2.997786 -0.112727 -1.197824 19 8 0 -2.901981 -0.115247 1.326746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391067 0.000000 3 C 2.447296 1.412913 0.000000 4 C 2.827528 2.436670 1.415221 0.000000 5 C 2.412811 2.774168 2.430828 1.413471 0.000000 6 C 1.399636 2.411352 2.821095 2.450038 1.391243 7 H 4.266684 2.975072 2.177708 3.189355 4.417880 8 H 1.088508 2.155144 3.431313 3.916016 3.401262 9 H 2.149885 1.090172 2.161036 3.420050 3.864340 10 C 3.729500 2.430126 1.447988 2.536267 3.795711 11 C 4.282431 3.819339 2.560838 1.460150 2.431888 12 H 3.398564 3.864417 3.416440 2.162222 1.090259 13 H 2.162321 3.399964 3.909695 3.433117 2.154741 14 H 4.843470 4.477953 3.279725 2.164134 2.852439 15 S 5.667721 4.666598 3.277647 3.182624 4.538709 16 H 4.245754 2.934420 2.175971 3.238176 4.458063 17 H 4.829100 4.433398 3.230296 2.165629 2.901012 18 O 6.487477 5.484428 4.149413 4.056756 5.352156 19 O 6.412479 5.421293 4.098000 4.004727 5.283929 6 7 8 9 10 6 C 0.000000 7 H 4.856181 0.000000 8 H 2.162714 5.051455 0.000000 9 H 3.399007 2.977644 2.477724 0.000000 10 C 4.265283 1.071533 4.585156 2.602745 0.000000 11 C 3.735962 3.622840 5.370475 4.712268 3.095578 12 H 2.147618 5.286404 4.299008 4.954588 4.688907 13 H 1.088616 5.925139 2.494586 4.300382 5.353624 14 H 4.175978 4.459884 5.913138 5.380183 3.787914 15 S 5.614330 2.868267 6.695715 5.142702 2.623703 16 H 4.868293 1.843802 5.016967 2.897633 1.072272 17 H 4.200750 3.949760 5.894732 5.317778 3.692278 18 O 6.431056 3.202028 7.495285 5.903037 3.416265 19 O 6.353362 3.881900 7.418248 5.846234 3.415273 11 12 13 14 15 11 C 0.000000 12 H 2.596656 0.000000 13 H 4.586444 2.473135 0.000000 14 H 1.080867 2.774248 4.923105 0.000000 15 S 2.381068 4.939051 6.615446 2.740823 0.000000 16 H 3.719523 5.342749 5.940084 4.179251 2.906215 17 H 1.079626 2.869521 4.963882 1.842662 2.715070 18 O 3.184814 5.686914 7.408645 3.722249 1.425253 19 O 3.186332 5.622331 7.327283 3.067538 1.425219 16 17 18 19 16 H 0.000000 17 H 4.463015 0.000000 18 O 3.882141 3.023097 0.000000 19 O 3.254396 3.739371 2.526389 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 -3.369026 0.612409 -0.016503 2 6 0 -2.197666 1.362641 -0.004950 3 6 0 -0.925596 0.747815 0.007346 4 6 0 -0.846772 -0.665198 0.012852 5 6 0 -2.049492 -1.407567 -0.003079 6 6 0 -3.293687 -0.785198 -0.016975 7 1 0 0.522124 2.044958 0.989151 8 1 0 -4.337741 1.108807 -0.022051 9 1 0 -2.255302 2.451288 -0.004411 10 6 0 0.216344 1.637256 0.046570 11 6 0 0.381133 -1.453903 0.060140 12 1 0 -1.996245 -2.496521 -0.000216 13 1 0 -4.203984 -1.382190 -0.023682 14 1 0 0.610098 -2.027479 -0.826911 15 16 0 2.265490 -0.000190 -0.013345 16 1 0 0.499345 2.150232 -0.851502 17 1 0 0.622685 -1.903458 1.011530 18 8 0 2.967905 -0.008008 1.226774 19 8 0 2.882063 -0.021008 -1.298123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3589896 0.5405712 0.4859236 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0961929687 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.679546978520E-01 A.U. after 19 cycles Convg = 0.6525D-08 -V/T = 1.0020 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 -0.000099220 -0.000133973 0.000107345 2 6 0.000136620 -0.000060256 0.002072015 3 6 -0.002175235 0.002167864 -0.002905125 4 6 -0.003943632 -0.003097867 -0.002185220 5 6 -0.000024442 -0.000072271 0.001560697 6 6 -0.000151879 0.000141042 0.000006701 7 1 -0.000989975 0.001582160 -0.000517823 8 1 -0.000005793 -0.000013979 -0.000048871 9 1 0.000016598 -0.000035203 -0.000081780 10 6 -0.038827496 -0.035165327 0.002443531 11 6 -0.040929372 0.033442967 0.002737977 12 1 -0.000008261 0.000029608 -0.000043607 13 1 -0.000000766 0.000004928 -0.000018189 14 1 -0.001213966 -0.001118076 -0.001653891 15 16 0.083135043 0.001573527 -0.001512352 16 1 -0.000188566 0.002623928 -0.000159755 17 1 -0.001651271 -0.000730126 0.000850775 18 8 0.003630558 -0.000566570 0.001058388 19 8 0.003291054 -0.000572375 -0.001710815 ------------------------------------------------------------------- Cartesian Forces: Max 0.083135043 RMS 0.014850709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017512565 RMS 0.003354840 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01595 -0.00156 -0.00132 0.00099 0.00207 Eigenvalues --- 0.00301 0.00331 0.00852 0.00865 0.00931 Eigenvalues --- 0.00973 0.01225 0.01345 0.01878 0.01896 Eigenvalues --- 0.02263 0.02518 0.02572 0.02622 0.02623 Eigenvalues --- 0.04008 0.04896 0.05430 0.05875 0.06779 Eigenvalues --- 0.07792 0.08869 0.10893 0.11255 0.11397 Eigenvalues --- 0.11863 0.13667 0.15284 0.18860 0.20368 Eigenvalues --- 0.20806 0.20911 0.21766 0.26125 0.26229 Eigenvalues --- 0.26886 0.28116 0.28841 0.32465 0.39240 Eigenvalues --- 0.40033 0.43111 0.50432 0.51880 0.54027 Eigenvalues --- 0.66840 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R11 R25 1 0.39214 0.34507 0.31559 0.28804 0.18719 R29 D55 D52 R17 R16 1 0.18051 -0.16387 0.15682 0.15337 0.14900 RFO step: Lambda0=3.327564280D-02 Lambda=-8.43630098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.02759150 RMS(Int)= 0.00110762 Iteration 2 RMS(Cart)= 0.00062498 RMS(Int)= 0.00036487 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00036487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62874 0.00003 0.00000 -0.00051 -0.00051 2.62822 R2 2.64493 0.00013 0.00000 0.00047 0.00053 2.64546 R3 2.05698 -0.00001 0.00000 -0.00003 -0.00003 2.05695 R4 2.67002 -0.00014 0.00000 0.00007 0.00000 2.67002 R5 2.06013 -0.00003 0.00000 -0.00005 -0.00005 2.06007 R6 2.67438 -0.00265 0.00000 0.00173 0.00203 2.67641 R7 2.73630 0.00189 0.00000 -0.00599 -0.00559 2.73072 R8 6.19385 -0.00979 0.00000 0.11756 0.11704 6.31090 R9 2.67107 -0.00024 0.00000 0.00109 0.00110 2.67217 R10 2.75928 0.00123 0.00000 -0.00332 -0.00256 2.75673 R11 6.01429 -0.01047 0.00000 0.07206 0.07150 6.08578 R12 2.62907 0.00002 0.00000 -0.00053 -0.00046 2.62860 R13 2.06029 -0.00003 0.00000 0.00013 0.00013 2.06042 R14 2.05719 0.00000 0.00000 0.00016 0.00016 2.05735 R15 2.02490 0.00209 0.00000 -0.00276 -0.00231 2.02259 R16 5.42024 -0.00766 0.00000 0.01782 0.01747 5.43770 R17 6.05096 -0.00493 0.00000 0.03850 0.03872 6.08968 R18 4.95808 -0.01625 0.00000 0.12759 0.12726 5.08534 R19 2.02630 0.00211 0.00000 -0.00055 -0.00043 2.02587 R20 2.04254 0.00172 0.00000 0.00003 0.00035 2.04290 R21 4.49957 -0.01751 0.00000 0.02366 0.02359 4.52316 R22 2.04020 0.00194 0.00000 -0.00140 -0.00142 2.03878 R23 5.17941 -0.00806 0.00000 0.00841 0.00809 5.18750 R24 5.79681 -0.00543 0.00000 0.02384 0.02377 5.82057 R25 5.49195 -0.00716 0.00000 0.09463 0.09476 5.58671 R26 5.13074 -0.00824 0.00000 -0.03087 -0.03084 5.09990 R27 2.69334 0.00317 0.00000 0.00093 0.00056 2.69390 R28 2.69327 0.00272 0.00000 0.00054 0.00056 2.69383 R29 6.14992 -0.00459 0.00000 0.12565 0.12584 6.27576 R30 5.71283 -0.00564 0.00000 -0.04113 -0.04038 5.67245 A1 2.08658 -0.00006 0.00000 -0.00029 -0.00029 2.08629 A2 2.09842 0.00004 0.00000 0.00029 0.00029 2.09871 A3 2.09818 0.00002 0.00000 -0.00001 -0.00001 2.09817 A4 2.12176 -0.00061 0.00000 -0.00062 -0.00075 2.12101 A5 2.08754 0.00029 0.00000 0.00083 0.00089 2.08844 A6 2.07388 0.00032 0.00000 -0.00021 -0.00015 2.07374 A7 2.07676 0.00066 0.00000 0.00197 0.00220 2.07896 A8 2.02970 0.00242 0.00000 0.00433 0.00440 2.03410 A9 2.92111 -0.00021 0.00000 0.01058 0.01031 2.93142 A10 2.17641 -0.00307 0.00000 -0.00673 -0.00720 2.16921 A11 2.06798 0.00055 0.00000 -0.00266 -0.00290 2.06508 A12 2.19725 -0.00278 0.00000 0.00235 0.00186 2.19911 A13 2.01776 0.00223 0.00000 0.00005 0.00070 2.01846 A14 2.79855 -0.00072 0.00000 -0.01841 -0.01842 2.78013 A15 2.12483 -0.00054 0.00000 0.00095 0.00097 2.12580 A16 2.07487 0.00026 0.00000 -0.00080 -0.00081 2.07405 A17 2.08348 0.00028 0.00000 -0.00016 -0.00018 2.08330 A18 2.08844 -0.00001 0.00000 0.00062 0.00070 2.08914 A19 2.09739 0.00000 0.00000 -0.00039 -0.00044 2.09695 A20 2.09735 0.00001 0.00000 -0.00024 -0.00028 2.09707 A21 1.61011 -0.00336 0.00000 0.05366 0.05345 1.66356 A22 2.07441 -0.00156 0.00000 0.00895 0.00805 2.08246 A23 2.07067 -0.00182 0.00000 0.00282 0.00254 2.07322 A24 2.07078 -0.00012 0.00000 0.01315 0.01204 2.08282 A25 2.02439 -0.00275 0.00000 -0.00326 -0.00335 2.02105 A26 2.02819 -0.00252 0.00000 -0.00017 0.00039 2.02858 A27 2.04299 -0.00112 0.00000 0.00959 0.00931 2.05230 A28 1.50661 -0.00365 0.00000 0.00132 0.00112 1.50773 A29 0.71256 0.00148 0.00000 -0.01126 -0.01134 0.70122 A30 0.88750 0.00095 0.00000 -0.01856 -0.01834 0.86916 A31 1.14027 0.00139 0.00000 -0.01128 -0.01113 1.12914 A32 0.70947 0.00139 0.00000 -0.01461 -0.01427 0.69520 A33 1.12465 0.00140 0.00000 -0.02203 -0.02199 1.10265 A34 2.06642 0.00205 0.00000 0.01850 0.01787 2.08429 A35 2.01553 0.00181 0.00000 -0.01547 -0.01527 2.00026 A36 1.10597 0.00162 0.00000 -0.02354 -0.02355 1.08243 A37 0.88469 0.00117 0.00000 -0.01787 -0.01746 0.86724 A38 0.73365 0.00118 0.00000 -0.00915 -0.00894 0.72471 A39 1.11821 0.00159 0.00000 -0.01718 -0.01689 1.10132 A40 0.73583 0.00129 0.00000 -0.00754 -0.00742 0.72841 A41 2.06421 0.00198 0.00000 0.01580 0.01515 2.07936 A42 2.01243 0.00175 0.00000 -0.01813 -0.01792 1.99452 A43 1.51429 0.00205 0.00000 -0.04325 -0.04338 1.47091 A44 1.83801 0.00281 0.00000 -0.03018 -0.03096 1.80705 A45 0.64986 0.00159 0.00000 -0.00514 -0.00536 0.64450 A46 1.57093 0.00152 0.00000 -0.06001 -0.06012 1.51081 A47 2.19992 0.00133 0.00000 0.02099 0.02026 2.22018 A48 1.33074 0.00183 0.00000 -0.03016 -0.02994 1.30079 A49 1.56748 0.00219 0.00000 -0.01531 -0.01543 1.55206 A50 1.52709 0.00203 0.00000 -0.04190 -0.04194 1.48515 A51 1.94815 0.00126 0.00000 0.00994 0.00958 1.95773 A52 1.94720 0.00123 0.00000 0.00596 0.00578 1.95298 A53 1.55051 0.00219 0.00000 -0.02157 -0.02183 1.52868 A54 1.93888 0.00114 0.00000 0.00028 0.00008 1.93896 A55 1.94043 0.00116 0.00000 0.00167 0.00150 1.94193 A56 1.66559 0.00198 0.00000 0.00103 0.00043 1.66603 A57 0.68896 0.00153 0.00000 0.00333 0.00330 0.69226 A58 2.15541 0.00080 0.00000 -0.01509 -0.01527 2.14014 A59 1.83367 0.00280 0.00000 -0.03518 -0.03597 1.79769 A60 2.15856 0.00107 0.00000 -0.00227 -0.00228 2.15628 A61 2.20409 0.00117 0.00000 0.01949 0.01906 2.22315 A62 2.17861 -0.00395 0.00000 0.00031 0.00064 2.17925 A63 1.55980 -0.00362 0.00000 0.00534 0.00495 1.56474 A64 1.54603 -0.00352 0.00000 0.03193 0.03141 1.57743 A65 1.37368 0.00025 0.00000 -0.05116 -0.05163 1.32205 A66 1.44350 0.00055 0.00000 -0.00443 -0.00492 1.43858 D1 -0.00079 -0.00005 0.00000 -0.00150 -0.00145 -0.00225 D2 -3.14142 -0.00003 0.00000 0.00008 -0.00018 3.14158 D3 3.13754 -0.00004 0.00000 -0.00436 -0.00415 3.13339 D4 -0.00309 -0.00003 0.00000 -0.00278 -0.00287 -0.00596 D5 0.00233 0.00001 0.00000 0.00198 0.00232 0.00465 D6 3.13917 0.00002 0.00000 -0.00155 -0.00145 3.13772 D7 -3.13600 0.00000 0.00000 0.00484 0.00501 -3.13099 D8 0.00083 0.00001 0.00000 0.00130 0.00124 0.00208 D9 -0.00402 0.00002 0.00000 -0.00290 -0.00361 -0.00764 D10 -3.12007 -0.00004 0.00000 0.01457 0.01463 -3.10544 D11 3.06944 -0.00015 0.00000 -0.04253 -0.04314 3.02630 D12 3.13661 0.00001 0.00000 -0.00447 -0.00488 3.13174 D13 0.02056 -0.00006 0.00000 0.01300 0.01336 0.03393 D14 -0.07311 -0.00016 0.00000 -0.04410 -0.04441 -0.11751 D15 0.00714 0.00004 0.00000 0.00664 0.00760 0.01474 D16 -3.11222 -0.00016 0.00000 0.02179 0.02205 -3.09016 D17 3.12088 0.00020 0.00000 -0.01222 -0.01195 3.10892 D18 0.00152 0.00000 0.00000 0.00293 0.00250 0.00402 D19 1.42411 -0.00463 0.00000 0.07378 0.07319 1.49731 D20 -1.32669 0.00511 0.00000 0.00177 0.00100 -1.32570 D21 -1.69030 -0.00476 0.00000 0.09221 0.09232 -1.59799 D22 1.84208 0.00498 0.00000 0.02020 0.02012 1.86220 D23 0.62345 0.00065 0.00000 0.07277 0.07267 0.69612 D24 -3.10824 0.00004 0.00000 0.01680 0.01672 -3.09152 D25 -2.73776 0.00056 0.00000 0.01307 0.01300 -2.72476 D26 -0.39884 -0.00012 0.00000 0.06450 0.06473 -0.33411 D27 2.78120 -0.00063 0.00000 0.00332 0.00320 2.78440 D28 1.51672 -0.00039 0.00000 0.03941 0.03972 1.55644 D29 -1.40903 0.00058 0.00000 0.02382 0.02395 -1.38508 D30 -0.00577 -0.00008 0.00000 -0.00631 -0.00690 -0.01267 D31 3.14027 -0.00005 0.00000 -0.00210 -0.00239 3.13788 D32 3.11585 0.00004 0.00000 -0.01988 -0.01985 3.09599 D33 -0.02130 0.00007 0.00000 -0.01567 -0.01534 -0.03664 D34 -3.08076 0.00007 0.00000 0.03456 0.03372 -3.04704 D35 0.06528 0.00010 0.00000 0.03877 0.03824 0.10351 D36 -1.96776 -0.00507 0.00000 -0.04974 -0.04993 -2.01769 D37 1.81075 0.00484 0.00000 -0.06245 -0.06287 1.74788 D38 1.19550 -0.00525 0.00000 -0.03495 -0.03577 1.15973 D39 -1.30918 0.00466 0.00000 -0.04765 -0.04871 -1.35789 D40 -2.80093 0.00061 0.00000 -0.01224 -0.01218 -2.81311 D41 3.10778 -0.00005 0.00000 -0.02052 -0.02020 3.08759 D42 0.41293 0.00014 0.00000 -0.06704 -0.06701 0.34592 D43 2.75431 -0.00058 0.00000 -0.01395 -0.01372 2.74058 D44 -0.64293 -0.00075 0.00000 -0.08321 -0.08315 -0.72608 D45 -1.50405 0.00069 0.00000 -0.02722 -0.02701 -1.53106 D46 1.39816 -0.00080 0.00000 -0.03583 -0.03585 1.36231 D47 0.00100 0.00006 0.00000 0.00198 0.00193 0.00293 D48 -3.13584 0.00005 0.00000 0.00552 0.00570 -3.13014 D49 3.13812 0.00003 0.00000 -0.00225 -0.00261 3.13552 D50 0.00129 0.00002 0.00000 0.00129 0.00116 0.00245 D51 1.79151 0.00455 0.00000 -0.01234 -0.01293 1.77858 D52 -1.74090 -0.00557 0.00000 0.05735 0.05752 -1.68337 D53 -1.01756 -0.00064 0.00000 -0.05014 -0.05051 -1.06806 D54 -1.76475 -0.00443 0.00000 0.01936 0.01924 -1.74550 D55 1.76681 0.00561 0.00000 -0.05156 -0.05207 1.71474 D56 1.90314 0.00466 0.00000 0.00732 0.00704 1.91018 D57 -1.88089 -0.00587 0.00000 0.01644 0.01675 -1.86414 D58 -1.94391 -0.00493 0.00000 -0.03412 -0.03420 -1.97812 D59 1.84151 0.00569 0.00000 -0.04213 -0.04260 1.79891 D60 -0.88103 -0.00050 0.00000 0.04371 0.04351 -0.83752 D61 -1.57095 -0.00152 0.00000 0.06036 0.06054 -1.51041 D62 -1.66538 -0.00198 0.00000 -0.00085 -0.00038 -1.66576 D63 0.87148 0.00040 0.00000 -0.04406 -0.04397 0.82750 D64 1.02593 0.00072 0.00000 0.05173 0.05138 1.07731 Item Value Threshold Converged? Maximum Force 0.017513 0.000450 NO RMS Force 0.003355 0.000300 NO Maximum Displacement 0.134415 0.001800 NO RMS Displacement 0.027610 0.001200 NO Predicted change in Energy= 7.801753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.339170 0.683206 0.030194 2 6 0 2.152653 1.408650 0.015469 3 6 0 0.894143 0.766450 0.007786 4 6 0 0.842712 -0.648909 0.005829 5 6 0 2.062076 -1.364525 0.030041 6 6 0 3.292545 -0.715900 0.040376 7 1 0 -0.624812 1.954016 -1.007450 8 1 0 4.297490 1.199377 0.028183 9 1 0 2.186622 2.498236 0.007530 10 6 0 -0.267766 1.623332 -0.054178 11 6 0 -0.365933 -1.462915 -0.062455 12 1 0 2.032190 -2.454438 0.032279 13 1 0 4.215254 -1.293668 0.048285 14 1 0 -0.571317 -2.073892 0.805418 15 16 0 -2.330288 -0.101139 0.063883 16 1 0 -0.570580 2.147292 0.830722 17 1 0 -0.611841 -1.871106 -1.030380 18 8 0 -3.064825 -0.145647 -1.157047 19 8 0 -2.909575 -0.148808 1.365514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390795 0.000000 3 C 2.446547 1.412915 0.000000 4 C 2.829740 2.439178 1.416295 0.000000 5 C 2.413332 2.774692 2.430147 1.414051 0.000000 6 C 1.399919 2.411159 2.819708 2.450992 1.390998 7 H 4.290084 3.009668 2.179046 3.155246 4.394140 8 H 1.088491 2.155060 3.430833 3.918182 3.401569 9 H 2.150166 1.090144 2.160923 3.422079 3.864833 10 C 3.728397 2.430918 1.445032 2.529791 3.789795 11 C 4.282781 3.820371 2.561795 1.458798 2.431762 12 H 3.398971 3.865002 3.416119 2.162288 1.090325 13 H 2.162378 3.399694 3.908389 3.433883 2.154420 14 H 4.847109 4.491339 3.294136 2.160878 2.835343 15 S 5.723555 4.730599 3.339582 3.220458 4.570574 16 H 4.250946 2.937044 2.174710 3.239843 4.461482 17 H 4.822843 4.415090 3.209746 2.164074 2.920779 18 O 6.565645 5.568905 4.226367 4.107846 5.401847 19 O 6.443767 5.465752 4.141182 4.022251 5.289496 6 7 8 9 10 6 C 0.000000 7 H 4.855108 0.000000 8 H 2.162949 5.086361 0.000000 9 H 3.399237 3.038178 2.478552 0.000000 10 C 4.261075 1.070309 4.585638 2.606393 0.000000 11 C 3.735380 3.554638 5.370617 4.712871 3.087819 12 H 2.147341 5.251205 4.299065 4.955142 4.682465 13 H 1.088701 5.923535 2.494482 4.300644 5.349472 14 H 4.166396 4.417396 5.918079 5.398816 3.807954 15 S 5.656388 2.877509 6.754262 5.211756 2.691048 16 H 4.873012 1.849101 5.024014 2.898788 1.072044 17 H 4.210136 3.825212 5.886420 5.291484 3.644510 18 O 6.494240 3.222518 7.577436 5.993668 3.488431 19 O 6.367407 3.908064 7.453042 5.901033 3.483556 11 12 13 14 15 11 C 0.000000 12 H 2.596745 0.000000 13 H 4.585649 2.472531 0.000000 14 H 1.081055 2.742409 4.908488 0.000000 15 S 2.393551 4.956836 6.653306 2.745106 0.000000 16 H 3.724680 5.346759 5.946143 4.221260 2.956359 17 H 1.078874 2.908680 4.979738 1.847409 2.698751 18 O 3.196458 5.720540 7.467953 3.713083 1.425551 19 O 3.199388 5.613776 7.335460 3.080115 1.425513 16 17 18 19 16 H 0.000000 17 H 4.428648 0.000000 18 O 3.928111 3.001730 0.000000 19 O 3.320990 3.739813 2.527336 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 -3.396053 0.589682 -0.026190 2 6 0 -2.235563 1.356013 -0.008658 3 6 0 -0.955577 0.758013 0.010273 4 6 0 -0.855028 -0.654669 0.020826 5 6 0 -2.048628 -1.412373 -0.006447 6 6 0 -3.300797 -0.806992 -0.027899 7 1 0 0.514941 2.003388 1.027552 8 1 0 -4.371718 1.072224 -0.032902 9 1 0 -2.307407 2.443787 -0.007302 10 6 0 0.175464 1.655112 0.074126 11 6 0 0.380719 -1.425760 0.101065 12 1 0 -1.980889 -2.500583 -0.002122 13 1 0 -4.202814 -1.416529 -0.037911 14 1 0 0.612533 -2.034118 -0.761978 15 16 0 2.297327 0.002757 -0.021562 16 1 0 0.465330 2.184278 -0.812011 17 1 0 0.634701 -1.819681 1.072810 18 8 0 3.025447 -0.009289 1.203956 19 8 0 2.885912 -0.032091 -1.319422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3625971 0.5311885 0.4786450 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3481565128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.756719681535E-01 A.U. after 20 cycles Convg = 0.2700D-08 -V/T = 1.0022 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 -0.000367655 0.000278525 0.000177195 2 6 0.000700943 -0.000140070 0.003951146 3 6 -0.003793976 0.003035012 -0.005420447 4 6 -0.005120591 -0.003997052 -0.004022953 5 6 0.000399741 -0.000097064 0.002964455 6 6 -0.000447806 -0.000258316 0.000034714 7 1 -0.001553564 0.001174253 -0.000613490 8 1 0.000002665 -0.000014082 -0.000103347 9 1 0.000005737 -0.000042564 -0.000146832 10 6 -0.032734340 -0.031425783 0.003991349 11 6 -0.035259890 0.029641321 0.004278197 12 1 -0.000010436 0.000037271 -0.000088287 13 1 0.000005013 0.000002390 -0.000059878 14 1 -0.001244954 -0.001459056 -0.002210816 15 16 0.073661256 0.001309618 -0.001587941 16 1 0.000221236 0.003505285 -0.000752320 17 1 -0.002293472 -0.000413131 0.000776449 18 8 0.004201721 -0.000553290 0.000870775 19 8 0.003628371 -0.000583269 -0.002037969 ------------------------------------------------------------------- Cartesian Forces: Max 0.073661256 RMS 0.013145936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015376466 RMS 0.002951576 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01701 -0.00216 -0.00079 0.00099 0.00204 Eigenvalues --- 0.00301 0.00328 0.00851 0.00864 0.00928 Eigenvalues --- 0.00973 0.01225 0.01340 0.01865 0.01896 Eigenvalues --- 0.02263 0.02510 0.02565 0.02622 0.02623 Eigenvalues --- 0.04002 0.04854 0.05403 0.05813 0.06742 Eigenvalues --- 0.07743 0.08862 0.10885 0.11255 0.11366 Eigenvalues --- 0.11666 0.13617 0.15278 0.18826 0.20292 Eigenvalues --- 0.20738 0.20874 0.21710 0.26120 0.26212 Eigenvalues --- 0.26875 0.28115 0.28806 0.32375 0.39185 Eigenvalues --- 0.40004 0.43057 0.50386 0.51846 0.54019 Eigenvalues --- 0.66833 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R11 R25 1 0.37991 0.35095 0.31092 0.28984 0.19752 R29 D55 D59 D52 R23 1 0.18534 -0.16602 -0.15554 0.15179 0.15134 RFO step: Lambda0=2.780658634D-02 Lambda=-9.82026911D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.02936853 RMS(Int)= 0.00117675 Iteration 2 RMS(Cart)= 0.00072694 RMS(Int)= 0.00036663 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00036663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62822 -0.00021 0.00000 -0.00250 -0.00250 2.62572 R2 2.64546 0.00051 0.00000 0.00267 0.00276 2.64822 R3 2.05695 0.00000 0.00000 0.00005 0.00005 2.05700 R4 2.67002 0.00010 0.00000 0.00245 0.00237 2.67239 R5 2.06007 -0.00004 0.00000 -0.00015 -0.00015 2.05993 R6 2.67641 -0.00152 0.00000 0.00230 0.00270 2.67911 R7 2.73072 0.00079 0.00000 -0.00856 -0.00808 2.72264 R8 6.31090 -0.00927 0.00000 0.10229 0.10177 6.41267 R9 2.67217 -0.00007 0.00000 0.00317 0.00317 2.67534 R10 2.75673 0.00022 0.00000 -0.00766 -0.00678 2.74995 R11 6.08578 -0.00994 0.00000 0.07108 0.07042 6.15621 R12 2.62860 -0.00024 0.00000 -0.00249 -0.00241 2.62619 R13 2.06042 -0.00004 0.00000 0.00005 0.00005 2.06046 R14 2.05735 0.00000 0.00000 0.00023 0.00023 2.05758 R15 2.02259 0.00161 0.00000 -0.00205 -0.00145 2.02114 R16 5.43770 -0.00687 0.00000 -0.01998 -0.02039 5.41731 R17 6.08968 -0.00460 0.00000 0.00465 0.00495 6.09463 R18 5.08534 -0.01393 0.00000 0.10667 0.10638 5.19172 R19 2.02587 0.00154 0.00000 0.00136 0.00165 2.02752 R20 2.04290 0.00120 0.00000 -0.00080 -0.00040 2.04250 R21 4.52316 -0.01538 0.00000 0.03927 0.03910 4.56226 R22 2.03878 0.00157 0.00000 -0.00241 -0.00220 2.03658 R23 5.18750 -0.00703 0.00000 0.02534 0.02500 5.21250 R24 5.82057 -0.00496 0.00000 0.04089 0.04096 5.86153 R25 5.58671 -0.00577 0.00000 0.10657 0.10648 5.69319 R26 5.09990 -0.00751 0.00000 -0.03805 -0.03824 5.06166 R27 2.69390 0.00255 0.00000 0.00054 0.00009 2.69399 R28 2.69383 0.00169 0.00000 -0.00081 -0.00084 2.69299 R29 6.27576 -0.00389 0.00000 0.12872 0.12889 6.40465 R30 5.67245 -0.00539 0.00000 -0.04936 -0.04845 5.62400 A1 2.08629 0.00010 0.00000 0.00025 0.00027 2.08656 A2 2.09871 -0.00004 0.00000 0.00093 0.00092 2.09962 A3 2.09817 -0.00006 0.00000 -0.00120 -0.00121 2.09696 A4 2.12101 -0.00064 0.00000 -0.00100 -0.00115 2.11986 A5 2.08844 0.00032 0.00000 0.00179 0.00186 2.09030 A6 2.07374 0.00033 0.00000 -0.00079 -0.00072 2.07301 A7 2.07896 0.00051 0.00000 0.00162 0.00185 2.08081 A8 2.03410 0.00201 0.00000 0.00349 0.00360 2.03770 A9 2.93142 -0.00002 0.00000 0.00592 0.00570 2.93712 A10 2.16921 -0.00251 0.00000 -0.00594 -0.00650 2.16271 A11 2.06508 0.00048 0.00000 -0.00244 -0.00268 2.06240 A12 2.19911 -0.00237 0.00000 0.00070 0.00010 2.19921 A13 2.01846 0.00189 0.00000 0.00126 0.00201 2.02047 A14 2.78013 -0.00058 0.00000 -0.01363 -0.01370 2.76643 A15 2.12580 -0.00059 0.00000 0.00039 0.00039 2.12619 A16 2.07405 0.00028 0.00000 -0.00160 -0.00160 2.07245 A17 2.08330 0.00031 0.00000 0.00115 0.00114 2.08444 A18 2.08914 0.00014 0.00000 0.00105 0.00115 2.09028 A19 2.09695 -0.00007 0.00000 -0.00152 -0.00157 2.09538 A20 2.09707 -0.00006 0.00000 0.00043 0.00038 2.09744 A21 1.66356 -0.00283 0.00000 0.06312 0.06296 1.72652 A22 2.08246 -0.00103 0.00000 0.01088 0.01013 2.09260 A23 2.07322 -0.00133 0.00000 0.00029 0.00023 2.07345 A24 2.08282 -0.00011 0.00000 0.00599 0.00518 2.08800 A25 2.02105 -0.00235 0.00000 0.00010 0.00004 2.02109 A26 2.02858 -0.00200 0.00000 0.00726 0.00777 2.03635 A27 2.05230 -0.00117 0.00000 0.00804 0.00753 2.05983 A28 1.50773 -0.00340 0.00000 -0.00248 -0.00287 1.50486 A29 0.70122 0.00125 0.00000 -0.00879 -0.00898 0.69224 A30 0.86916 0.00085 0.00000 -0.01760 -0.01728 0.85188 A31 1.12914 0.00129 0.00000 -0.01033 -0.01012 1.11902 A32 0.69520 0.00109 0.00000 -0.01379 -0.01338 0.68182 A33 1.10265 0.00130 0.00000 -0.02174 -0.02170 1.08095 A34 2.08429 0.00178 0.00000 0.02033 0.01960 2.10389 A35 2.00026 0.00132 0.00000 -0.02136 -0.02110 1.97916 A36 1.08243 0.00150 0.00000 -0.02097 -0.02106 1.06137 A37 0.86724 0.00108 0.00000 -0.01626 -0.01588 0.85135 A38 0.72471 0.00091 0.00000 -0.00968 -0.00936 0.71535 A39 1.10132 0.00147 0.00000 -0.01523 -0.01488 1.08644 A40 0.72841 0.00110 0.00000 -0.00678 -0.00665 0.72176 A41 2.07936 0.00172 0.00000 0.01689 0.01613 2.09549 A42 1.99452 0.00128 0.00000 -0.02340 -0.02315 1.97137 A43 1.47091 0.00169 0.00000 -0.04232 -0.04248 1.42843 A44 1.80705 0.00242 0.00000 -0.02996 -0.03098 1.77607 A45 0.64450 0.00126 0.00000 -0.00512 -0.00546 0.63904 A46 1.51081 0.00122 0.00000 -0.06179 -0.06191 1.44891 A47 2.22018 0.00114 0.00000 0.01748 0.01655 2.23672 A48 1.30079 0.00150 0.00000 -0.02923 -0.02900 1.27179 A49 1.55206 0.00193 0.00000 -0.01408 -0.01431 1.53775 A50 1.48515 0.00170 0.00000 -0.04267 -0.04281 1.44233 A51 1.95773 0.00110 0.00000 0.01140 0.01096 1.96869 A52 1.95298 0.00094 0.00000 0.00078 0.00065 1.95363 A53 1.52868 0.00190 0.00000 -0.02020 -0.02042 1.50826 A54 1.93896 0.00098 0.00000 -0.00048 -0.00074 1.93822 A55 1.94193 0.00094 0.00000 -0.00092 -0.00115 1.94078 A56 1.66603 0.00195 0.00000 0.00447 0.00373 1.66976 A57 0.69226 0.00125 0.00000 0.00179 0.00172 0.69398 A58 2.14014 0.00051 0.00000 -0.02004 -0.02024 2.11991 A59 1.79769 0.00238 0.00000 -0.03647 -0.03739 1.76031 A60 2.15628 0.00077 0.00000 -0.00269 -0.00275 2.15352 A61 2.22315 0.00109 0.00000 0.01984 0.01915 2.24230 A62 2.17925 -0.00320 0.00000 0.00424 0.00460 2.18385 A63 1.56474 -0.00345 0.00000 -0.01204 -0.01239 1.55235 A64 1.57743 -0.00302 0.00000 0.04308 0.04248 1.61991 A65 1.32205 0.00020 0.00000 -0.05407 -0.05455 1.26750 A66 1.43858 0.00075 0.00000 0.00023 -0.00043 1.43815 D1 -0.00225 -0.00009 0.00000 -0.00365 -0.00359 -0.00584 D2 3.14158 -0.00005 0.00000 0.00002 -0.00012 3.14146 D3 3.13339 -0.00009 0.00000 -0.00790 -0.00776 3.12564 D4 -0.00596 -0.00005 0.00000 -0.00423 -0.00429 -0.01025 D5 0.00465 0.00002 0.00000 0.00253 0.00276 0.00741 D6 3.13772 0.00001 0.00000 -0.00224 -0.00217 3.13555 D7 -3.13099 0.00002 0.00000 0.00678 0.00691 -3.12408 D8 0.00208 0.00002 0.00000 0.00201 0.00197 0.00405 D9 -0.00764 0.00003 0.00000 -0.00235 -0.00286 -0.01049 D10 -3.10544 -0.00003 0.00000 0.01786 0.01798 -3.08746 D11 3.02630 -0.00025 0.00000 -0.04138 -0.04181 2.98449 D12 3.13174 -0.00001 0.00000 -0.00599 -0.00629 3.12544 D13 0.03393 -0.00007 0.00000 0.01423 0.01455 0.04848 D14 -0.11751 -0.00029 0.00000 -0.04502 -0.04524 -0.16276 D15 0.01474 0.00010 0.00000 0.00919 0.00982 0.02457 D16 -3.09016 -0.00018 0.00000 0.02575 0.02590 -3.06426 D17 3.10892 0.00029 0.00000 -0.01243 -0.01231 3.09661 D18 0.00402 0.00001 0.00000 0.00413 0.00377 0.00779 D19 1.49731 -0.00380 0.00000 0.08226 0.08192 1.57923 D20 -1.32570 0.00475 0.00000 0.02182 0.02119 -1.30451 D21 -1.59799 -0.00396 0.00000 0.10341 0.10359 -1.49440 D22 1.86220 0.00460 0.00000 0.04297 0.04286 1.90505 D23 0.69612 0.00077 0.00000 0.07545 0.07514 0.77126 D24 -3.09152 0.00010 0.00000 0.01400 0.01390 -3.07762 D25 -2.72476 0.00039 0.00000 0.00707 0.00695 -2.71781 D26 -0.33411 0.00022 0.00000 0.06896 0.06924 -0.26487 D27 2.78440 -0.00051 0.00000 -0.00089 -0.00094 2.78346 D28 1.55644 -0.00027 0.00000 0.04014 0.04048 1.59692 D29 -1.38508 0.00062 0.00000 0.02352 0.02367 -1.36141 D30 -0.01267 -0.00016 0.00000 -0.01050 -0.01087 -0.02354 D31 3.13788 -0.00008 0.00000 -0.00357 -0.00374 3.13414 D32 3.09599 0.00000 0.00000 -0.02537 -0.02534 3.07065 D33 -0.03664 0.00008 0.00000 -0.01844 -0.01821 -0.05485 D34 -3.04704 0.00014 0.00000 0.03390 0.03330 -3.01374 D35 0.10351 0.00021 0.00000 0.04083 0.04043 0.14394 D36 -2.01769 -0.00468 0.00000 -0.05623 -0.05633 -2.07403 D37 1.74788 0.00409 0.00000 -0.08245 -0.08289 1.66499 D38 1.15973 -0.00492 0.00000 -0.03999 -0.04051 1.11922 D39 -1.35789 0.00384 0.00000 -0.06621 -0.06707 -1.42495 D40 -2.81311 0.00042 0.00000 -0.01275 -0.01288 -2.82600 D41 3.08759 -0.00015 0.00000 -0.02246 -0.02214 3.06545 D42 0.34592 -0.00023 0.00000 -0.07765 -0.07774 0.26818 D43 2.74058 -0.00043 0.00000 -0.01389 -0.01366 2.72692 D44 -0.72608 -0.00094 0.00000 -0.09158 -0.09143 -0.81750 D45 -1.53106 0.00053 0.00000 -0.02785 -0.02764 -1.55870 D46 1.36231 -0.00076 0.00000 -0.03669 -0.03679 1.32552 D47 0.00293 0.00010 0.00000 0.00466 0.00461 0.00754 D48 -3.13014 0.00011 0.00000 0.00944 0.00956 -3.12057 D49 3.13552 0.00002 0.00000 -0.00232 -0.00257 3.13294 D50 0.00245 0.00003 0.00000 0.00246 0.00237 0.00482 D51 1.77858 0.00376 0.00000 -0.01506 -0.01575 1.76283 D52 -1.68337 -0.00506 0.00000 0.04468 0.04460 -1.63878 D53 -1.06806 -0.00056 0.00000 -0.05307 -0.05334 -1.12140 D54 -1.74550 -0.00369 0.00000 0.00987 0.00977 -1.73573 D55 1.71474 0.00504 0.00000 -0.05150 -0.05172 1.66303 D56 1.91018 0.00392 0.00000 -0.00121 -0.00145 1.90873 D57 -1.86414 -0.00528 0.00000 0.02504 0.02552 -1.83862 D58 -1.97812 -0.00431 0.00000 -0.02639 -0.02629 -2.00441 D59 1.79891 0.00505 0.00000 -0.05019 -0.05072 1.74818 D60 -0.83752 -0.00011 0.00000 0.05185 0.05165 -0.78587 D61 -1.51041 -0.00122 0.00000 0.06229 0.06251 -1.44790 D62 -1.66576 -0.00196 0.00000 -0.00460 -0.00399 -1.66976 D63 0.82750 -0.00001 0.00000 -0.05093 -0.05081 0.77669 D64 1.07731 0.00058 0.00000 0.05443 0.05437 1.13168 Item Value Threshold Converged? Maximum Force 0.015376 0.000450 NO RMS Force 0.002952 0.000300 NO Maximum Displacement 0.152735 0.001800 NO RMS Displacement 0.029340 0.001200 NO Predicted change in Energy= 5.995659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.350991 0.682224 0.042807 2 6 0 2.169380 1.413017 0.023609 3 6 0 0.907236 0.775245 0.013113 4 6 0 0.847541 -0.641215 0.009414 5 6 0 2.065740 -1.361529 0.047117 6 6 0 3.297443 -0.718035 0.059175 7 1 0 -0.649207 1.887100 -1.034318 8 1 0 4.312475 1.192484 0.035637 9 1 0 2.206957 2.502363 0.010966 10 6 0 -0.249987 1.628842 -0.076276 11 6 0 -0.360448 -1.446269 -0.092032 12 1 0 2.030563 -2.451302 0.051745 13 1 0 4.218323 -1.298917 0.068578 14 1 0 -0.564158 -2.096635 0.746866 15 16 0 -2.366452 -0.115108 0.088313 16 1 0 -0.550923 2.184113 0.791053 17 1 0 -0.631300 -1.790282 -1.076793 18 8 0 -3.129330 -0.173014 -1.114596 19 8 0 -2.906928 -0.173470 1.405621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389472 0.000000 3 C 2.445704 1.414167 0.000000 4 C 2.831937 2.442812 1.417723 0.000000 5 C 2.414293 2.776581 2.430862 1.415727 0.000000 6 C 1.401378 2.411467 2.818705 2.451611 1.389720 7 H 4.314338 3.047687 2.180791 3.118014 4.369672 8 H 1.088517 2.154446 3.430779 3.920320 3.401607 9 H 2.150054 1.090067 2.161530 3.424923 3.866640 10 C 3.725226 2.431028 1.440759 2.522910 3.784196 11 C 4.280590 3.819545 2.559923 1.455212 2.431653 12 H 3.400382 3.866914 3.416718 2.162810 1.090351 13 H 2.162834 3.399232 3.907496 3.434857 2.153600 14 H 4.852437 4.506993 3.309244 2.157540 2.818935 15 S 5.772951 4.786765 3.393438 3.257724 4.604301 16 H 4.247408 2.929779 2.171711 3.247945 4.468998 17 H 4.819277 4.394977 3.183853 2.164988 2.953140 18 O 6.638191 5.646887 4.297068 4.159100 5.454439 19 O 6.461503 5.495071 4.169771 4.032892 5.290033 6 7 8 9 10 6 C 0.000000 7 H 4.853710 0.000000 8 H 2.163544 5.123045 0.000000 9 H 3.400359 3.103038 2.479838 0.000000 10 C 4.255637 1.069541 4.584648 2.609066 0.000000 11 C 3.732742 3.476009 5.368010 4.711038 3.077136 12 H 2.146918 5.213678 4.299367 4.956972 4.675990 13 H 1.088822 5.921143 2.493397 4.301005 5.344021 14 H 4.157574 4.364630 5.925006 5.419540 3.828244 15 S 5.695970 2.866717 6.805926 5.270029 2.747339 16 H 4.875247 1.851987 5.020620 2.883699 1.072916 17 H 4.227903 3.677671 5.880077 5.259822 3.582854 18 O 6.555776 3.225139 7.652979 6.074578 3.551818 19 O 6.372103 3.911081 7.474120 5.937758 3.536055 11 12 13 14 15 11 C 0.000000 12 H 2.597633 0.000000 13 H 4.583957 2.472765 0.000000 14 H 1.080844 2.709531 4.895769 0.000000 15 S 2.414242 4.979245 6.690371 2.758334 0.000000 16 H 3.741096 5.357025 5.949721 4.280997 3.012707 17 H 1.077710 2.965816 5.007211 1.850431 2.678513 18 O 3.214580 5.759813 7.526989 3.707489 1.425598 19 O 3.216760 5.603599 7.336452 3.101789 1.425069 16 17 18 19 16 H 0.000000 17 H 4.392167 0.000000 18 O 3.979414 2.976094 0.000000 19 O 3.389197 3.735632 2.530012 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 -3.417636 0.573944 -0.034870 2 6 0 -2.266409 1.351644 -0.012707 3 6 0 -0.979876 0.765081 0.012715 4 6 0 -0.863572 -0.647774 0.028611 5 6 0 -2.051629 -1.416617 -0.012423 6 6 0 -3.307963 -0.823129 -0.039221 7 1 0 0.522432 1.946751 1.062751 8 1 0 -4.398798 1.045294 -0.039273 9 1 0 -2.347653 2.438674 -0.009381 10 6 0 0.141510 1.665065 0.103861 11 6 0 0.374822 -1.402925 0.145950 12 1 0 -1.972830 -2.504107 -0.007749 13 1 0 -4.204754 -1.440514 -0.050841 14 1 0 0.611071 -2.051273 -0.685949 15 16 0 2.327317 0.006096 -0.030098 16 1 0 0.426879 2.225016 -0.765717 17 1 0 0.651374 -1.727938 1.135568 18 8 0 3.082298 -0.011587 1.179042 19 8 0 2.880169 -0.041060 -1.342710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3652457 0.5230167 0.4723745 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.7071932129 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.814978935392E-01 A.U. after 20 cycles Convg = 0.4895D-08 -V/T = 1.0024 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 -0.000927128 0.001317783 0.000223857 2 6 0.002075894 -0.000364353 0.006638978 3 6 -0.006040642 0.004148628 -0.008887978 4 6 -0.006869509 -0.005090242 -0.006836163 5 6 0.001527101 -0.000070844 0.005118670 6 6 -0.001075791 -0.001245029 0.000111833 7 1 -0.002495720 -0.000050954 -0.000573348 8 1 0.000014668 -0.000013164 -0.000178158 9 1 -0.000005819 -0.000036344 -0.000219931 10 6 -0.026008280 -0.027300024 0.005680367 11 6 -0.028064468 0.025696454 0.005571735 12 1 -0.000007029 0.000029127 -0.000152072 13 1 0.000013927 -0.000003376 -0.000138098 14 1 -0.000989050 -0.002055585 -0.002740945 15 16 0.062910863 0.001067800 -0.001165646 16 1 0.000941578 0.004515127 -0.001714065 17 1 -0.003075403 0.000469700 0.000627987 18 8 0.004571631 -0.000469291 0.000621007 19 8 0.003503175 -0.000545412 -0.001988032 ------------------------------------------------------------------- Cartesian Forces: Max 0.062910863 RMS 0.011332221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012835121 RMS 0.002529427 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01913 -0.00293 -0.00023 0.00099 0.00201 Eigenvalues --- 0.00300 0.00323 0.00849 0.00863 0.00925 Eigenvalues --- 0.00972 0.01225 0.01331 0.01841 0.01896 Eigenvalues --- 0.02263 0.02516 0.02562 0.02622 0.02623 Eigenvalues --- 0.03994 0.04795 0.05362 0.05738 0.06685 Eigenvalues --- 0.07662 0.08846 0.10860 0.11220 0.11254 Eigenvalues --- 0.11503 0.13540 0.15271 0.18759 0.20161 Eigenvalues --- 0.20638 0.20829 0.21632 0.26114 0.26183 Eigenvalues --- 0.26859 0.28115 0.28762 0.32244 0.39087 Eigenvalues --- 0.39967 0.42972 0.50318 0.51791 0.54005 Eigenvalues --- 0.66822 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R11 R25 1 0.36169 0.35503 0.29721 0.28489 0.21412 R29 D21 D55 R23 D59 1 0.19081 0.16907 -0.16533 0.16402 -0.16349 RFO step: Lambda0=2.059842897D-02 Lambda=-1.32243836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.03067630 RMS(Int)= 0.00125910 Iteration 2 RMS(Cart)= 0.00083623 RMS(Int)= 0.00039785 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00039785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62572 -0.00079 0.00000 -0.00748 -0.00747 2.61825 R2 2.64822 0.00138 0.00000 0.00819 0.00829 2.65651 R3 2.05700 0.00001 0.00000 0.00018 0.00018 2.05718 R4 2.67239 0.00081 0.00000 0.00833 0.00824 2.68063 R5 2.05993 -0.00003 0.00000 -0.00026 -0.00026 2.05967 R6 2.67911 -0.00038 0.00000 0.00197 0.00251 2.68162 R7 2.72264 -0.00054 0.00000 -0.01329 -0.01278 2.70986 R8 6.41267 -0.00862 0.00000 0.07458 0.07413 6.48680 R9 2.67534 0.00054 0.00000 0.00851 0.00849 2.68383 R10 2.74995 -0.00119 0.00000 -0.01376 -0.01280 2.73715 R11 6.15621 -0.00922 0.00000 0.05375 0.05311 6.20931 R12 2.62619 -0.00082 0.00000 -0.00735 -0.00726 2.61893 R13 2.06046 -0.00003 0.00000 -0.00007 -0.00007 2.06040 R14 2.05758 0.00001 0.00000 0.00033 0.00033 2.05790 R15 2.02114 0.00121 0.00000 -0.00074 0.00004 2.02118 R16 5.41731 -0.00635 0.00000 -0.05904 -0.05948 5.35783 R17 6.09463 -0.00434 0.00000 -0.02446 -0.02406 6.07057 R18 5.19172 -0.01155 0.00000 0.08114 0.08086 5.27258 R19 2.02752 0.00095 0.00000 0.00319 0.00379 2.03130 R20 2.04250 0.00084 0.00000 0.00012 0.00064 2.04314 R21 4.56226 -0.01284 0.00000 0.03815 0.03788 4.60013 R22 2.03658 0.00120 0.00000 -0.00248 -0.00202 2.03455 R23 5.21250 -0.00572 0.00000 0.03607 0.03560 5.24810 R24 5.86153 -0.00417 0.00000 0.04671 0.04691 5.90844 R25 5.69319 -0.00421 0.00000 0.11912 0.11862 5.81181 R26 5.06166 -0.00681 0.00000 -0.05587 -0.05631 5.00535 R27 2.69399 0.00201 0.00000 -0.00003 -0.00058 2.69341 R28 2.69299 0.00091 0.00000 -0.00218 -0.00232 2.69067 R29 6.40465 -0.00299 0.00000 0.12561 0.12583 6.53048 R30 5.62400 -0.00505 0.00000 -0.06204 -0.06099 5.56301 A1 2.08656 0.00030 0.00000 0.00123 0.00126 2.08782 A2 2.09962 -0.00014 0.00000 0.00255 0.00253 2.10215 A3 2.09696 -0.00017 0.00000 -0.00382 -0.00385 2.09311 A4 2.11986 -0.00071 0.00000 -0.00172 -0.00187 2.11799 A5 2.09030 0.00037 0.00000 0.00420 0.00427 2.09457 A6 2.07301 0.00035 0.00000 -0.00251 -0.00244 2.07057 A7 2.08081 0.00034 0.00000 0.00101 0.00121 2.08201 A8 2.03770 0.00162 0.00000 0.00235 0.00248 2.04018 A9 2.93712 0.00016 0.00000 0.00345 0.00328 2.94039 A10 2.16271 -0.00195 0.00000 -0.00468 -0.00527 2.15745 A11 2.06240 0.00041 0.00000 -0.00202 -0.00227 2.06013 A12 2.19921 -0.00198 0.00000 -0.00089 -0.00150 2.19771 A13 2.02047 0.00158 0.00000 0.00227 0.00305 2.02352 A14 2.76643 -0.00040 0.00000 -0.01024 -0.01039 2.75604 A15 2.12619 -0.00067 0.00000 -0.00069 -0.00073 2.12546 A16 2.07245 0.00032 0.00000 -0.00319 -0.00319 2.06926 A17 2.08444 0.00035 0.00000 0.00374 0.00373 2.08817 A18 2.09028 0.00033 0.00000 0.00188 0.00198 2.09226 A19 2.09538 -0.00017 0.00000 -0.00403 -0.00409 2.09129 A20 2.09744 -0.00016 0.00000 0.00208 0.00202 2.09946 A21 1.72652 -0.00209 0.00000 0.07052 0.07042 1.79694 A22 2.09260 -0.00061 0.00000 0.01319 0.01240 2.10500 A23 2.07345 -0.00084 0.00000 0.00031 0.00046 2.07391 A24 2.08800 -0.00023 0.00000 -0.00271 -0.00304 2.08496 A25 2.02109 -0.00186 0.00000 0.00175 0.00173 2.02282 A26 2.03635 -0.00138 0.00000 0.01453 0.01492 2.05127 A27 2.05983 -0.00116 0.00000 0.00282 0.00219 2.06201 A28 1.50486 -0.00310 0.00000 -0.01103 -0.01160 1.49326 A29 0.69224 0.00097 0.00000 -0.00577 -0.00608 0.68616 A30 0.85188 0.00069 0.00000 -0.01469 -0.01436 0.83751 A31 1.11902 0.00115 0.00000 -0.00765 -0.00741 1.11161 A32 0.68182 0.00075 0.00000 -0.01177 -0.01135 0.67047 A33 1.08095 0.00111 0.00000 -0.01831 -0.01830 1.06265 A34 2.10389 0.00157 0.00000 0.02420 0.02346 2.12736 A35 1.97916 0.00075 0.00000 -0.02924 -0.02897 1.95019 A36 1.06137 0.00131 0.00000 -0.01673 -0.01692 1.04445 A37 0.85135 0.00094 0.00000 -0.01311 -0.01282 0.83853 A38 0.71535 0.00060 0.00000 -0.00858 -0.00820 0.70715 A39 1.08644 0.00130 0.00000 -0.01141 -0.01107 1.07537 A40 0.72176 0.00084 0.00000 -0.00427 -0.00415 0.71761 A41 2.09549 0.00149 0.00000 0.01966 0.01888 2.11437 A42 1.97137 0.00074 0.00000 -0.02991 -0.02967 1.94170 A43 1.42843 0.00121 0.00000 -0.03790 -0.03812 1.39030 A44 1.77607 0.00189 0.00000 -0.02723 -0.02836 1.74770 A45 0.63904 0.00091 0.00000 -0.00611 -0.00665 0.63239 A46 1.44891 0.00076 0.00000 -0.05802 -0.05813 1.39077 A47 2.23672 0.00091 0.00000 0.00960 0.00846 2.24519 A48 1.27179 0.00106 0.00000 -0.02559 -0.02544 1.24635 A49 1.53775 0.00156 0.00000 -0.01115 -0.01145 1.52629 A50 1.44233 0.00124 0.00000 -0.03903 -0.03927 1.40307 A51 1.96869 0.00100 0.00000 0.01499 0.01453 1.98322 A52 1.95363 0.00056 0.00000 -0.00769 -0.00777 1.94585 A53 1.50826 0.00147 0.00000 -0.01651 -0.01677 1.49149 A54 1.93822 0.00086 0.00000 0.00092 0.00064 1.93886 A55 1.94078 0.00066 0.00000 -0.00574 -0.00599 1.93479 A56 1.66976 0.00181 0.00000 0.00872 0.00791 1.67767 A57 0.69398 0.00098 0.00000 0.00086 0.00074 0.69472 A58 2.11991 0.00024 0.00000 -0.02261 -0.02280 2.09710 A59 1.76031 0.00181 0.00000 -0.03400 -0.03506 1.72525 A60 2.15352 0.00050 0.00000 -0.00199 -0.00215 2.15137 A61 2.24230 0.00101 0.00000 0.01723 0.01627 2.25857 A62 2.18385 -0.00241 0.00000 0.00780 0.00819 2.19204 A63 1.55235 -0.00331 0.00000 -0.03179 -0.03207 1.52028 A64 1.61991 -0.00229 0.00000 0.05090 0.05024 1.67015 A65 1.26750 -0.00004 0.00000 -0.05395 -0.05433 1.21317 A66 1.43815 0.00086 0.00000 0.00710 0.00623 1.44437 D1 -0.00584 -0.00014 0.00000 -0.00648 -0.00642 -0.01226 D2 3.14146 -0.00007 0.00000 -0.00049 -0.00055 3.14090 D3 3.12564 -0.00016 0.00000 -0.01159 -0.01149 3.11415 D4 -0.01025 -0.00008 0.00000 -0.00560 -0.00563 -0.01587 D5 0.00741 0.00005 0.00000 0.00317 0.00333 0.01074 D6 3.13555 0.00000 0.00000 -0.00299 -0.00295 3.13260 D7 -3.12408 0.00006 0.00000 0.00824 0.00834 -3.11574 D8 0.00405 0.00002 0.00000 0.00208 0.00206 0.00611 D9 -0.01049 0.00003 0.00000 -0.00121 -0.00159 -0.01208 D10 -3.08746 0.00002 0.00000 0.02074 0.02088 -3.06658 D11 2.98449 -0.00038 0.00000 -0.03694 -0.03725 2.94723 D12 3.12544 -0.00004 0.00000 -0.00712 -0.00735 3.11810 D13 0.04848 -0.00005 0.00000 0.01482 0.01512 0.06360 D14 -0.16276 -0.00046 0.00000 -0.04286 -0.04302 -0.20578 D15 0.02457 0.00018 0.00000 0.01177 0.01222 0.03678 D16 -3.06426 -0.00013 0.00000 0.02700 0.02715 -3.03711 D17 3.09661 0.00034 0.00000 -0.01154 -0.01152 3.08509 D18 0.00779 0.00003 0.00000 0.00369 0.00340 0.01119 D19 1.57923 -0.00279 0.00000 0.08985 0.08971 1.66894 D20 -1.30451 0.00448 0.00000 0.04347 0.04291 -1.26160 D21 -1.49440 -0.00291 0.00000 0.11268 0.11297 -1.38143 D22 1.90505 0.00437 0.00000 0.06629 0.06617 1.97122 D23 0.77126 0.00102 0.00000 0.07280 0.07225 0.84351 D24 -3.07762 0.00018 0.00000 0.01081 0.01069 -3.06693 D25 -2.71781 0.00024 0.00000 0.00125 0.00111 -2.71670 D26 -0.26487 0.00065 0.00000 0.07129 0.07170 -0.19317 D27 2.78346 -0.00040 0.00000 -0.00456 -0.00452 2.77894 D28 1.59692 -0.00011 0.00000 0.03833 0.03867 1.63558 D29 -1.36141 0.00068 0.00000 0.02244 0.02259 -1.33881 D30 -0.02354 -0.00027 0.00000 -0.01533 -0.01555 -0.03910 D31 3.13414 -0.00012 0.00000 -0.00521 -0.00531 3.12882 D32 3.07065 -0.00010 0.00000 -0.02909 -0.02911 3.04154 D33 -0.05485 0.00005 0.00000 -0.01897 -0.01887 -0.07373 D34 -3.01374 0.00026 0.00000 0.03246 0.03205 -2.98169 D35 0.14394 0.00041 0.00000 0.04257 0.04229 0.18623 D36 -2.07403 -0.00434 0.00000 -0.06279 -0.06275 -2.13678 D37 1.66499 0.00311 0.00000 -0.09432 -0.09481 1.57018 D38 1.11922 -0.00461 0.00000 -0.04777 -0.04796 1.07126 D39 -1.42495 0.00284 0.00000 -0.07930 -0.08002 -1.50497 D40 -2.82600 0.00020 0.00000 -0.01507 -0.01544 -2.84143 D41 3.06545 -0.00034 0.00000 -0.02514 -0.02486 3.04059 D42 0.26818 -0.00068 0.00000 -0.08479 -0.08496 0.18322 D43 2.72692 -0.00032 0.00000 -0.01361 -0.01332 2.71360 D44 -0.81750 -0.00132 0.00000 -0.09505 -0.09476 -0.91226 D45 -1.55870 0.00032 0.00000 -0.02671 -0.02649 -1.58519 D46 1.32552 -0.00076 0.00000 -0.03544 -0.03561 1.28991 D47 0.00754 0.00016 0.00000 0.00793 0.00788 0.01543 D48 -3.12057 0.00021 0.00000 0.01415 0.01424 -3.10633 D49 3.13294 0.00001 0.00000 -0.00232 -0.00253 3.13041 D50 0.00482 0.00005 0.00000 0.00390 0.00383 0.00865 D51 1.76283 0.00296 0.00000 -0.02084 -0.02174 1.74109 D52 -1.63878 -0.00447 0.00000 0.02641 0.02589 -1.61289 D53 -1.12140 -0.00060 0.00000 -0.05224 -0.05244 -1.17384 D54 -1.73573 -0.00300 0.00000 0.00213 0.00201 -1.73372 D55 1.66303 0.00431 0.00000 -0.04653 -0.04657 1.61646 D56 1.90873 0.00317 0.00000 -0.00745 -0.00759 1.90114 D57 -1.83862 -0.00447 0.00000 0.02867 0.02919 -1.80943 D58 -2.00441 -0.00370 0.00000 -0.01895 -0.01858 -2.02299 D59 1.74818 0.00416 0.00000 -0.05096 -0.05135 1.69683 D60 -0.78587 0.00041 0.00000 0.05729 0.05714 -0.72873 D61 -1.44790 -0.00075 0.00000 0.05881 0.05904 -1.38887 D62 -1.66976 -0.00182 0.00000 -0.00904 -0.00830 -1.67805 D63 0.77669 -0.00055 0.00000 -0.05717 -0.05710 0.71959 D64 1.13168 0.00054 0.00000 0.05316 0.05330 1.18498 Item Value Threshold Converged? Maximum Force 0.012835 0.000450 NO RMS Force 0.002529 0.000300 NO Maximum Displacement 0.162776 0.001800 NO RMS Displacement 0.030608 0.001200 NO Predicted change in Energy= 2.629130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.357961 0.683259 0.056351 2 6 0 2.183062 1.417288 0.034450 3 6 0 0.915382 0.780891 0.019851 4 6 0 0.850219 -0.636646 0.012904 5 6 0 2.070468 -1.361271 0.067075 6 6 0 3.299570 -0.721106 0.079355 7 1 0 -0.681156 1.811536 -1.052980 8 1 0 4.323145 1.186527 0.041590 9 1 0 2.220980 2.506422 0.017198 10 6 0 -0.234867 1.629021 -0.098269 11 6 0 -0.352994 -1.431299 -0.124144 12 1 0 2.029814 -2.450803 0.074412 13 1 0 4.221041 -1.301385 0.088110 14 1 0 -0.554102 -2.126155 0.679402 15 16 0 -2.394197 -0.125673 0.109472 16 1 0 -0.523323 2.231404 0.743978 17 1 0 -0.658426 -1.704144 -1.119845 18 8 0 -3.187334 -0.198003 -1.072543 19 8 0 -2.887325 -0.190249 1.443631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385520 0.000000 3 C 2.444802 1.418530 0.000000 4 C 2.834221 2.448587 1.419051 0.000000 5 C 2.416165 2.781030 2.434197 1.420220 0.000000 6 C 1.405766 2.412744 2.818491 2.451708 1.385877 7 H 4.337982 3.088961 2.182230 3.078118 4.346569 8 H 1.088612 2.152499 3.431889 3.922499 3.400952 9 H 2.148996 1.089931 2.163805 3.428976 3.870942 10 C 3.718439 2.430808 1.433997 2.514560 3.779385 11 C 4.274940 3.817221 2.554074 1.448439 2.432002 12 H 3.403916 3.871332 3.418886 2.164808 1.090315 13 H 2.164423 3.398149 3.907418 3.436565 2.151510 14 H 4.856464 4.523718 3.323449 2.152900 2.801493 15 S 5.809003 4.830907 3.432667 3.285826 4.632681 16 H 4.234850 2.913887 2.167538 3.262943 4.482551 17 H 4.818142 4.376047 3.154549 2.167644 2.995531 18 O 6.700143 5.716271 4.357044 4.203860 5.504217 19 O 6.456869 5.502617 4.175026 4.026846 5.276923 6 7 8 9 10 6 C 0.000000 7 H 4.852076 0.000000 8 H 2.165224 5.160595 0.000000 9 H 3.403551 3.170259 2.482300 0.000000 10 C 4.248164 1.069560 4.581575 2.610431 0.000000 11 C 3.726528 3.389160 5.361600 4.706481 3.062708 12 H 2.145730 5.175704 4.300072 4.961240 4.669428 13 H 1.088994 5.918099 2.490441 4.301705 5.336397 14 H 4.145481 4.303801 5.930279 5.440622 3.848121 15 S 5.724896 2.835239 6.844644 5.313784 2.790127 16 H 4.875814 1.852095 5.007332 2.852200 1.074920 17 H 4.250904 3.516390 5.875454 5.226157 3.511839 18 O 6.609118 3.212407 7.717870 6.144210 3.606146 19 O 6.357730 3.886823 7.473427 5.949919 3.566894 11 12 13 14 15 11 C 0.000000 12 H 2.599343 0.000000 13 H 4.580799 2.474435 0.000000 14 H 1.081183 2.673580 4.881789 0.000000 15 S 2.434286 4.997933 6.718938 2.777175 0.000000 16 H 3.768029 5.374932 5.951450 4.358147 3.075480 17 H 1.076640 3.034861 5.042873 1.851018 2.648716 18 O 3.233260 5.797349 7.579485 3.704187 1.425293 19 O 3.228151 5.582394 7.321266 3.126613 1.423841 16 17 18 19 16 H 0.000000 17 H 4.356677 0.000000 18 O 4.037168 2.943820 0.000000 19 O 3.455782 3.719043 2.534008 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 -3.431352 0.564174 -0.041010 2 6 0 -2.290157 1.349496 -0.016341 3 6 0 -0.995859 0.769812 0.015079 4 6 0 -0.868399 -0.643343 0.036302 5 6 0 -2.055028 -1.421572 -0.021107 6 6 0 -3.310973 -0.836400 -0.049920 7 1 0 0.544211 1.879830 1.091263 8 1 0 -4.417855 1.024485 -0.039239 9 1 0 -2.376152 2.436010 -0.009957 10 6 0 0.114836 1.668927 0.134646 11 6 0 0.367384 -1.382828 0.191151 12 1 0 -1.966369 -2.508271 -0.017550 13 1 0 -4.205882 -1.456825 -0.060802 14 1 0 0.605982 -2.075582 -0.603909 15 16 0 2.351093 0.009353 -0.037929 16 1 0 0.383908 2.275587 -0.710940 17 1 0 0.675735 -1.632656 1.191980 18 8 0 3.136182 -0.016912 1.151359 19 8 0 2.858344 -0.045815 -1.367206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3668489 0.5172746 0.4680528 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2839162930 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.838102715539E-01 A.U. after 19 cycles Convg = 0.7027D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847434 0.003293783 0.000251285 2 6 0.004506084 -0.000674755 0.010280606 3 6 -0.009600743 0.006122610 -0.013354120 4 6 -0.009772290 -0.006791581 -0.010728695 5 6 0.003608745 -0.000058001 0.008189202 6 6 -0.002137386 -0.003116260 0.000167994 7 1 -0.003975241 -0.002304542 0.000045896 8 1 0.000039304 -0.000020074 -0.000296570 9 1 -0.000026600 -0.000011834 -0.000300055 10 6 -0.018065130 -0.022818604 0.007139334 11 6 -0.018731965 0.021191886 0.006467952 12 1 -0.000009871 -0.000001472 -0.000196159 13 1 0.000036953 -0.000005253 -0.000242650 14 1 -0.000322958 -0.002877021 -0.003533803 15 16 0.050692679 0.001044950 -0.000133811 16 1 0.002192216 0.005652318 -0.003200649 17 1 -0.004255957 0.002233025 0.000656915 18 8 0.004703423 -0.000364281 0.000165066 19 8 0.002966170 -0.000494895 -0.001377738 ------------------------------------------------------------------- Cartesian Forces: Max 0.050692679 RMS 0.009603174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009771215 RMS 0.002148943 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02333 -0.00353 0.00027 0.00100 0.00201 Eigenvalues --- 0.00299 0.00320 0.00847 0.00862 0.00920 Eigenvalues --- 0.00972 0.01225 0.01321 0.01812 0.01895 Eigenvalues --- 0.02263 0.02524 0.02569 0.02622 0.02623 Eigenvalues --- 0.03985 0.04722 0.05297 0.05659 0.06606 Eigenvalues --- 0.07544 0.08820 0.10720 0.11004 0.11250 Eigenvalues --- 0.11457 0.13434 0.15262 0.18650 0.19952 Eigenvalues --- 0.20505 0.20776 0.21540 0.26107 0.26139 Eigenvalues --- 0.26839 0.28114 0.28704 0.32072 0.38925 Eigenvalues --- 0.39920 0.42855 0.50234 0.51712 0.53987 Eigenvalues --- 0.66802 Eigenvectors required to have negative eigenvalues: R21 R18 R8 R11 R25 1 0.34927 0.33754 0.26889 0.26418 0.23572 R29 D21 D37 R23 D19 1 0.19755 0.19524 -0.17981 0.17831 0.17375 RFO step: Lambda0=1.085366260D-02 Lambda=-1.78103817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03424679 RMS(Int)= 0.00150966 Iteration 2 RMS(Cart)= 0.00105235 RMS(Int)= 0.00048901 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00048901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61825 -0.00176 0.00000 -0.01560 -0.01555 2.60270 R2 2.65651 0.00307 0.00000 0.01802 0.01814 2.67466 R3 2.05718 0.00003 0.00000 0.00037 0.00037 2.05755 R4 2.68063 0.00215 0.00000 0.01801 0.01794 2.69858 R5 2.05967 -0.00001 0.00000 -0.00045 -0.00045 2.05922 R6 2.68162 0.00117 0.00000 0.00200 0.00287 2.68449 R7 2.70986 -0.00256 0.00000 -0.01836 -0.01755 2.69231 R8 6.48680 -0.00796 0.00000 0.00884 0.00831 6.49511 R9 2.68383 0.00176 0.00000 0.01732 0.01727 2.70110 R10 2.73715 -0.00322 0.00000 -0.02101 -0.01992 2.71723 R11 6.20931 -0.00843 0.00000 0.00815 0.00742 6.21674 R12 2.61893 -0.00177 0.00000 -0.01530 -0.01523 2.60370 R13 2.06040 0.00000 0.00000 -0.00031 -0.00031 2.06009 R14 2.05790 0.00003 0.00000 0.00044 0.00044 2.05834 R15 2.02118 0.00081 0.00000 0.00202 0.00287 2.02405 R16 5.35783 -0.00620 0.00000 -0.11588 -0.11619 5.24164 R17 6.07057 -0.00415 0.00000 -0.07276 -0.07221 5.99836 R18 5.27258 -0.00898 0.00000 0.01318 0.01291 5.28549 R19 2.03130 0.00019 0.00000 0.00575 0.00700 2.03830 R20 2.04314 0.00046 0.00000 0.00293 0.00373 2.04687 R21 4.60013 -0.00977 0.00000 0.01705 0.01658 4.61671 R22 2.03455 0.00087 0.00000 -0.00088 -0.00018 2.03437 R23 5.24810 -0.00402 0.00000 0.04621 0.04548 5.29358 R24 5.90844 -0.00298 0.00000 0.05302 0.05355 5.96199 R25 5.81181 -0.00245 0.00000 0.10613 0.10492 5.91674 R26 5.00535 -0.00619 0.00000 -0.08142 -0.08217 4.92318 R27 2.69341 0.00164 0.00000 -0.00033 -0.00090 2.69251 R28 2.69067 0.00044 0.00000 -0.00305 -0.00347 2.68720 R29 6.53048 -0.00181 0.00000 0.09820 0.09865 6.62913 R30 5.56301 -0.00460 0.00000 -0.07621 -0.07511 5.48790 A1 2.08782 0.00062 0.00000 0.00318 0.00326 2.09108 A2 2.10215 -0.00028 0.00000 0.00496 0.00491 2.10706 A3 2.09311 -0.00034 0.00000 -0.00821 -0.00826 2.08486 A4 2.11799 -0.00087 0.00000 -0.00333 -0.00344 2.11455 A5 2.09457 0.00047 0.00000 0.00822 0.00826 2.10283 A6 2.07057 0.00040 0.00000 -0.00497 -0.00493 2.06564 A7 2.08201 0.00013 0.00000 -0.00004 -0.00003 2.08198 A8 2.04018 0.00126 0.00000 0.00239 0.00268 2.04286 A9 2.94039 0.00034 0.00000 -0.00122 -0.00125 2.93914 A10 2.15745 -0.00139 0.00000 -0.00429 -0.00487 2.15258 A11 2.06013 0.00034 0.00000 -0.00067 -0.00084 2.05928 A12 2.19771 -0.00162 0.00000 -0.00548 -0.00617 2.19155 A13 2.02352 0.00129 0.00000 0.00533 0.00611 2.02963 A14 2.75604 -0.00015 0.00000 -0.00349 -0.00385 2.75220 A15 2.12546 -0.00087 0.00000 -0.00324 -0.00332 2.12214 A16 2.06926 0.00041 0.00000 -0.00517 -0.00516 2.06409 A17 2.08817 0.00045 0.00000 0.00812 0.00812 2.09629 A18 2.09226 0.00064 0.00000 0.00346 0.00356 2.09583 A19 2.09129 -0.00034 0.00000 -0.00820 -0.00826 2.08303 A20 2.09946 -0.00031 0.00000 0.00462 0.00456 2.10402 A21 1.79694 -0.00101 0.00000 0.06686 0.06658 1.86352 A22 2.10500 -0.00022 0.00000 0.01420 0.01358 2.11858 A23 2.07391 -0.00037 0.00000 0.00018 0.00052 2.07443 A24 2.08496 -0.00049 0.00000 -0.01235 -0.01206 2.07289 A25 2.02282 -0.00128 0.00000 0.00168 0.00198 2.02481 A26 2.05127 -0.00068 0.00000 0.02096 0.02109 2.07236 A27 2.06201 -0.00119 0.00000 -0.00647 -0.00698 2.05503 A28 1.49326 -0.00276 0.00000 -0.02991 -0.03080 1.46246 A29 0.68616 0.00059 0.00000 0.00108 0.00093 0.68709 A30 0.83751 0.00050 0.00000 -0.00672 -0.00642 0.83110 A31 1.11161 0.00097 0.00000 0.00046 0.00074 1.11235 A32 0.67047 0.00028 0.00000 -0.00607 -0.00572 0.66475 A33 1.06265 0.00087 0.00000 -0.00994 -0.00985 1.05281 A34 2.12736 0.00139 0.00000 0.03272 0.03210 2.15946 A35 1.95019 0.00003 0.00000 -0.03877 -0.03876 1.91143 A36 1.04445 0.00105 0.00000 -0.00718 -0.00726 1.03719 A37 0.83853 0.00076 0.00000 -0.00539 -0.00514 0.83339 A38 0.70715 0.00020 0.00000 -0.00476 -0.00429 0.70287 A39 1.07537 0.00106 0.00000 -0.00127 -0.00103 1.07434 A40 0.71761 0.00050 0.00000 0.00148 0.00169 0.71930 A41 2.11437 0.00129 0.00000 0.02769 0.02693 2.14130 A42 1.94170 0.00004 0.00000 -0.03814 -0.03814 1.90356 A43 1.39030 0.00059 0.00000 -0.02706 -0.02737 1.36293 A44 1.74770 0.00117 0.00000 -0.01734 -0.01872 1.72898 A45 0.63239 0.00049 0.00000 -0.00550 -0.00626 0.62614 A46 1.39077 0.00013 0.00000 -0.05000 -0.05016 1.34061 A47 2.24519 0.00055 0.00000 0.00243 0.00127 2.24645 A48 1.24635 0.00050 0.00000 -0.01499 -0.01499 1.23136 A49 1.52629 0.00103 0.00000 -0.00035 -0.00086 1.52543 A50 1.40307 0.00062 0.00000 -0.02962 -0.02993 1.37314 A51 1.98322 0.00098 0.00000 0.01917 0.01884 2.00206 A52 1.94585 0.00004 0.00000 -0.01674 -0.01696 1.92889 A53 1.49149 0.00088 0.00000 -0.00372 -0.00427 1.48721 A54 1.93886 0.00079 0.00000 0.00474 0.00443 1.94329 A55 1.93479 0.00024 0.00000 -0.01142 -0.01172 1.92307 A56 1.67767 0.00150 0.00000 0.02331 0.02223 1.69990 A57 0.69472 0.00067 0.00000 -0.00018 -0.00037 0.69436 A58 2.09710 -0.00004 0.00000 -0.02560 -0.02589 2.07121 A59 1.72525 0.00101 0.00000 -0.02399 -0.02554 1.69971 A60 2.15137 0.00025 0.00000 -0.00412 -0.00454 2.14683 A61 2.25857 0.00084 0.00000 0.01400 0.01281 2.27138 A62 2.19204 -0.00150 0.00000 0.00782 0.00840 2.20045 A63 1.52028 -0.00320 0.00000 -0.05989 -0.06022 1.46006 A64 1.67015 -0.00123 0.00000 0.05238 0.05151 1.72166 A65 1.21317 -0.00052 0.00000 -0.05070 -0.05101 1.16216 A66 1.44437 0.00083 0.00000 0.02133 0.02001 1.46438 D1 -0.01226 -0.00022 0.00000 -0.00971 -0.00969 -0.02195 D2 3.14090 -0.00008 0.00000 -0.00144 -0.00142 3.13949 D3 3.11415 -0.00026 0.00000 -0.01510 -0.01508 3.09907 D4 -0.01587 -0.00012 0.00000 -0.00682 -0.00681 -0.02269 D5 0.01074 0.00008 0.00000 0.00371 0.00376 0.01450 D6 3.13260 -0.00001 0.00000 -0.00318 -0.00316 3.12944 D7 -3.11574 0.00012 0.00000 0.00895 0.00897 -3.10677 D8 0.00611 0.00003 0.00000 0.00206 0.00206 0.00817 D9 -0.01208 0.00004 0.00000 0.00074 0.00060 -0.01148 D10 -3.06658 0.00015 0.00000 0.02473 0.02476 -3.04181 D11 2.94723 -0.00053 0.00000 -0.03841 -0.03846 2.90878 D12 3.11810 -0.00010 0.00000 -0.00733 -0.00741 3.11068 D13 0.06360 0.00001 0.00000 0.01666 0.01675 0.08035 D14 -0.20578 -0.00067 0.00000 -0.04649 -0.04647 -0.25225 D15 0.03678 0.00029 0.00000 0.01367 0.01382 0.05061 D16 -3.03711 0.00004 0.00000 0.02862 0.02861 -3.00851 D17 3.08509 0.00032 0.00000 -0.01165 -0.01153 3.07356 D18 0.01119 0.00007 0.00000 0.00330 0.00325 0.01444 D19 1.66894 -0.00152 0.00000 0.08781 0.08800 1.75694 D20 -1.26160 0.00437 0.00000 0.07835 0.07810 -1.18350 D21 -1.38143 -0.00150 0.00000 0.11268 0.11295 -1.26848 D22 1.97122 0.00439 0.00000 0.10322 0.10305 2.07427 D23 0.84351 0.00141 0.00000 0.07813 0.07737 0.92088 D24 -3.06693 0.00032 0.00000 0.01211 0.01200 -3.05493 D25 -2.71670 0.00009 0.00000 -0.00197 -0.00217 -2.71887 D26 -0.19317 0.00118 0.00000 0.08444 0.08519 -0.10798 D27 2.77894 -0.00028 0.00000 -0.00304 -0.00287 2.77607 D28 1.63558 0.00009 0.00000 0.03850 0.03870 1.67429 D29 -1.33881 0.00076 0.00000 0.02761 0.02767 -1.31115 D30 -0.03910 -0.00043 0.00000 -0.01993 -0.01998 -0.05908 D31 3.12882 -0.00017 0.00000 -0.00724 -0.00729 3.12153 D32 3.04154 -0.00031 0.00000 -0.03378 -0.03384 3.00770 D33 -0.07373 -0.00006 0.00000 -0.02109 -0.02115 -0.09488 D34 -2.98169 0.00043 0.00000 0.03749 0.03745 -2.94425 D35 0.18623 0.00069 0.00000 0.05017 0.05014 0.23636 D36 -2.13678 -0.00410 0.00000 -0.07931 -0.07889 -2.21567 D37 1.57018 0.00175 0.00000 -0.10511 -0.10553 1.46465 D38 1.07126 -0.00431 0.00000 -0.06445 -0.06410 1.00716 D39 -1.50497 0.00153 0.00000 -0.09024 -0.09075 -1.59572 D40 -2.84143 -0.00012 0.00000 -0.02077 -0.02130 -2.86274 D41 3.04059 -0.00064 0.00000 -0.03169 -0.03166 3.00892 D42 0.18322 -0.00128 0.00000 -0.10248 -0.10281 0.08041 D43 2.71360 -0.00024 0.00000 -0.01584 -0.01539 2.69820 D44 -0.91226 -0.00192 0.00000 -0.10437 -0.10388 -1.01614 D45 -1.58519 0.00009 0.00000 -0.03037 -0.03003 -1.61522 D46 1.28991 -0.00083 0.00000 -0.03975 -0.03994 1.24998 D47 0.01543 0.00026 0.00000 0.01138 0.01137 0.02680 D48 -3.10633 0.00035 0.00000 0.01846 0.01852 -3.08782 D49 3.13041 0.00000 0.00000 -0.00164 -0.00175 3.12866 D50 0.00865 0.00009 0.00000 0.00544 0.00540 0.01405 D51 1.74109 0.00210 0.00000 -0.01732 -0.01841 1.72268 D52 -1.61289 -0.00381 0.00000 -0.00628 -0.00701 -1.61990 D53 -1.17384 -0.00071 0.00000 -0.05521 -0.05537 -1.22921 D54 -1.73372 -0.00243 0.00000 -0.00885 -0.00895 -1.74268 D55 1.61646 0.00336 0.00000 -0.02145 -0.02171 1.59475 D56 1.90114 0.00236 0.00000 -0.01557 -0.01560 1.88554 D57 -1.80943 -0.00335 0.00000 0.01963 0.02019 -1.78924 D58 -2.02299 -0.00299 0.00000 -0.01020 -0.00927 -2.03226 D59 1.69683 0.00301 0.00000 -0.03952 -0.03952 1.65731 D60 -0.72873 0.00113 0.00000 0.06887 0.06896 -0.65977 D61 -1.38887 -0.00012 0.00000 0.05094 0.05117 -1.33769 D62 -1.67805 -0.00151 0.00000 -0.02364 -0.02263 -1.70068 D63 0.71959 -0.00125 0.00000 -0.06991 -0.07001 0.64957 D64 1.18498 0.00058 0.00000 0.05569 0.05590 1.24088 Item Value Threshold Converged? Maximum Force 0.009771 0.000450 NO RMS Force 0.002149 0.000300 NO Maximum Displacement 0.169278 0.001800 NO RMS Displacement 0.034184 0.001200 NO Predicted change in Energy=-3.538021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.355202 0.687748 0.072676 2 6 0 2.189897 1.421545 0.049605 3 6 0 0.913782 0.780986 0.027937 4 6 0 0.848590 -0.638036 0.016052 5 6 0 2.076107 -1.366566 0.090295 6 6 0 3.295950 -0.726073 0.102069 7 1 0 -0.720554 1.728159 -1.066712 8 1 0 4.324778 1.182600 0.049319 9 1 0 2.222709 2.510547 0.028858 10 6 0 -0.229052 1.618494 -0.121401 11 6 0 -0.345744 -1.418944 -0.160858 12 1 0 2.030181 -2.455702 0.100734 13 1 0 4.222178 -1.299196 0.108654 14 1 0 -0.539003 -2.169493 0.595816 15 16 0 -2.399392 -0.127866 0.129279 16 1 0 -0.489687 2.291336 0.680336 17 1 0 -0.692855 -1.614566 -1.160955 18 8 0 -3.232214 -0.212265 -1.023710 19 8 0 -2.832957 -0.193093 1.482002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377290 0.000000 3 C 2.443609 1.428024 0.000000 4 C 2.836197 2.458069 1.420568 0.000000 5 C 2.420042 2.790729 2.442717 1.429358 0.000000 6 C 1.415367 2.416272 2.819830 2.450453 1.377819 7 H 4.358033 3.132236 2.183220 3.038663 4.328661 8 H 1.088807 2.148212 3.434624 3.924246 3.399478 9 H 2.146405 1.089693 2.169025 3.435395 3.880370 10 C 3.708212 2.432971 1.424708 2.504424 3.777454 11 C 4.264937 3.813416 2.541995 1.437897 2.435402 12 H 3.411414 3.880871 3.424586 2.169616 1.090153 13 H 2.168153 3.396482 3.908856 3.439012 2.147207 14 H 4.858223 4.543213 3.337423 2.146369 2.781913 15 S 5.812383 4.844440 3.437064 3.289755 4.643920 16 H 4.209978 2.886958 2.162524 3.288386 4.506850 17 H 4.817599 4.358174 3.119842 2.171408 3.048652 18 O 6.738408 5.763733 4.391104 4.232653 5.545421 19 O 6.407449 5.466980 4.135358 3.987577 5.235723 6 7 8 9 10 6 C 0.000000 7 H 4.849908 0.000000 8 H 2.168941 5.196012 0.000000 9 H 3.410706 3.236542 2.486474 0.000000 10 C 4.239407 1.071080 4.577829 2.613325 0.000000 11 C 3.716333 3.296257 5.350325 4.698280 3.039935 12 H 2.143312 5.141416 4.301750 4.970498 4.663963 13 H 1.089226 5.914133 2.484625 4.303299 5.327222 14 H 4.127239 4.241302 5.932246 5.463631 3.867727 15 S 5.726737 2.773756 6.851145 5.323075 2.796961 16 H 4.875469 1.850040 4.980617 2.798137 1.078624 17 H 4.277291 3.344168 5.870736 5.189675 3.427603 18 O 6.644419 3.174197 7.759199 6.186905 3.631091 19 O 6.304901 3.827453 7.428208 5.914478 3.554303 11 12 13 14 15 11 C 0.000000 12 H 2.605440 0.000000 13 H 4.577433 2.478390 0.000000 14 H 1.083156 2.632058 4.864523 0.000000 15 S 2.443058 5.004074 6.724406 2.801240 0.000000 16 H 3.807165 5.405556 5.951505 4.461902 3.131003 17 H 1.076545 3.116776 5.086150 1.848745 2.605235 18 O 3.245350 5.830110 7.617850 3.702296 1.424816 19 O 3.223031 5.538719 7.272172 3.154950 1.422003 16 17 18 19 16 H 0.000000 17 H 4.322928 0.000000 18 O 4.085737 2.904071 0.000000 19 O 3.507987 3.685898 2.537394 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 -3.428758 0.566359 -0.045381 2 6 0 -2.298107 1.352426 -0.019785 3 6 0 -0.994548 0.770622 0.018859 4 6 0 -0.865305 -0.643809 0.045250 5 6 0 -2.057889 -1.427918 -0.032086 6 6 0 -3.305319 -0.843536 -0.060366 7 1 0 0.585545 1.801230 1.117768 8 1 0 -4.419905 1.016937 -0.035006 9 1 0 -2.380356 2.438967 -0.010029 10 6 0 0.107850 1.660463 0.169504 11 6 0 0.361546 -1.368051 0.239819 12 1 0 -1.962625 -2.513901 -0.031424 13 1 0 -4.204565 -1.458104 -0.069059 14 1 0 0.595230 -2.116182 -0.507790 15 16 0 2.357130 0.012019 -0.045818 16 1 0 0.344811 2.336824 -0.636607 17 1 0 0.708340 -1.538273 1.244661 18 8 0 3.182737 -0.023630 1.114872 19 8 0 2.805092 -0.046262 -1.394160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3683398 0.5168033 0.4679701 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3236534823 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.799437442025E-01 A.U. after 19 cycles Convg = 0.5112D-08 -V/T = 1.0023 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 -0.002222762 0.004851583 0.000219724 2 6 0.006097536 -0.000887345 0.014289683 3 6 -0.014283218 0.009750252 -0.018339081 4 6 -0.013577980 -0.009554361 -0.015210662 5 6 0.004898763 -0.000067937 0.011650111 6 6 -0.002626720 -0.004639054 0.000102726 7 1 -0.005660050 -0.005161774 0.001789444 8 1 0.000088911 -0.000062073 -0.000390847 9 1 -0.000080355 0.000023576 -0.000338036 10 6 -0.008964133 -0.017989965 0.008083017 11 6 -0.008000309 0.015887407 0.007006112 12 1 -0.000044612 -0.000042285 -0.000146826 13 1 0.000085226 0.000031061 -0.000284088 14 1 0.000634006 -0.003481769 -0.004854048 15 16 0.038825886 0.001274301 0.001216257 16 1 0.003640571 0.006095790 -0.005410456 17 1 -0.005611600 0.004638300 0.001283350 18 8 0.004626980 -0.000241796 -0.000645495 19 8 0.002173860 -0.000423910 -0.000020884 ------------------------------------------------------------------- Cartesian Forces: Max 0.038825886 RMS 0.008590219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008037896 RMS 0.001983905 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02877 -0.00237 0.00077 0.00105 0.00201 Eigenvalues --- 0.00297 0.00322 0.00848 0.00861 0.00918 Eigenvalues --- 0.00972 0.01225 0.01314 0.01792 0.01894 Eigenvalues --- 0.02262 0.02521 0.02590 0.02621 0.02623 Eigenvalues --- 0.03973 0.04658 0.05212 0.05599 0.06501 Eigenvalues --- 0.07361 0.08800 0.10300 0.10939 0.11245 Eigenvalues --- 0.11440 0.13281 0.15250 0.18528 0.19692 Eigenvalues --- 0.20349 0.20710 0.21463 0.26081 0.26099 Eigenvalues --- 0.26815 0.28113 0.28632 0.31851 0.38771 Eigenvalues --- 0.39855 0.42692 0.50126 0.51611 0.53959 Eigenvalues --- 0.66775 Eigenvectors required to have negative eigenvalues: R21 R18 R25 R8 R11 1 0.33158 0.30945 0.24787 0.22860 0.22778 D21 D37 R29 D19 R23 1 0.22082 -0.20730 0.20241 0.19225 0.18614 RFO step: Lambda0=2.166476234D-03 Lambda=-2.03177694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.03099428 RMS(Int)= 0.00120832 Iteration 2 RMS(Cart)= 0.00082447 RMS(Int)= 0.00038838 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00038838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60270 -0.00199 0.00000 -0.01568 -0.01562 2.58708 R2 2.67466 0.00476 0.00000 0.02051 0.02057 2.69523 R3 2.05755 0.00006 0.00000 0.00038 0.00038 2.05793 R4 2.69858 0.00313 0.00000 0.01947 0.01947 2.71805 R5 2.05922 0.00003 0.00000 -0.00060 -0.00060 2.05862 R6 2.68449 0.00338 0.00000 0.00605 0.00668 2.69117 R7 2.69231 -0.00565 0.00000 -0.01956 -0.01887 2.67344 R8 6.49511 -0.00772 0.00000 -0.07433 -0.07478 6.42033 R9 2.70110 0.00272 0.00000 0.01823 0.01818 2.71928 R10 2.71723 -0.00580 0.00000 -0.02250 -0.02181 2.69542 R11 6.21674 -0.00804 0.00000 -0.05456 -0.05510 6.16163 R12 2.60370 -0.00201 0.00000 -0.01543 -0.01543 2.58827 R13 2.06009 0.00004 0.00000 -0.00056 -0.00056 2.05953 R14 2.05834 0.00005 0.00000 0.00034 0.00034 2.05868 R15 2.02405 0.00019 0.00000 0.00276 0.00317 2.02721 R16 5.24164 -0.00637 0.00000 -0.14238 -0.14232 5.09932 R17 5.99836 -0.00392 0.00000 -0.10733 -0.10695 5.89142 R18 5.28549 -0.00635 0.00000 -0.07455 -0.07463 5.21086 R19 2.03830 -0.00098 0.00000 0.00510 0.00630 2.04460 R20 2.04687 -0.00019 0.00000 0.00422 0.00489 2.05176 R21 4.61671 -0.00649 0.00000 -0.02337 -0.02378 4.59293 R22 2.03437 0.00054 0.00000 0.00179 0.00218 2.03656 R23 5.29358 -0.00221 0.00000 0.03590 0.03530 5.32887 R24 5.96199 -0.00147 0.00000 0.04313 0.04375 6.00574 R25 5.91674 -0.00087 0.00000 0.04293 0.04178 5.95852 R26 4.92318 -0.00570 0.00000 -0.08631 -0.08686 4.83632 R27 2.69251 0.00150 0.00000 0.00082 0.00060 2.69311 R28 2.68720 0.00051 0.00000 -0.00181 -0.00231 2.68489 R29 6.62913 -0.00047 0.00000 0.03308 0.03357 6.66270 R30 5.48790 -0.00404 0.00000 -0.07126 -0.07079 5.41711 A1 2.09108 0.00096 0.00000 0.00460 0.00469 2.09578 A2 2.10706 -0.00039 0.00000 0.00470 0.00465 2.11171 A3 2.08486 -0.00057 0.00000 -0.00934 -0.00939 2.07547 A4 2.11455 -0.00115 0.00000 -0.00451 -0.00449 2.11005 A5 2.10283 0.00067 0.00000 0.00885 0.00883 2.11166 A6 2.06564 0.00048 0.00000 -0.00446 -0.00448 2.06116 A7 2.08198 0.00002 0.00000 -0.00105 -0.00128 2.08070 A8 2.04286 0.00078 0.00000 0.00346 0.00388 2.04674 A9 2.93914 0.00048 0.00000 -0.00527 -0.00507 2.93407 A10 2.15258 -0.00082 0.00000 -0.00413 -0.00441 2.14817 A11 2.05928 0.00037 0.00000 0.00128 0.00133 2.06061 A12 2.19155 -0.00124 0.00000 -0.00972 -0.01011 2.18143 A13 2.02963 0.00087 0.00000 0.00767 0.00795 2.03758 A14 2.75220 0.00009 0.00000 0.00467 0.00424 2.75644 A15 2.12214 -0.00120 0.00000 -0.00551 -0.00560 2.11654 A16 2.06409 0.00054 0.00000 -0.00395 -0.00393 2.06016 A17 2.09629 0.00065 0.00000 0.00914 0.00917 2.10546 A18 2.09583 0.00097 0.00000 0.00436 0.00440 2.10022 A19 2.08303 -0.00056 0.00000 -0.00912 -0.00914 2.07389 A20 2.10402 -0.00042 0.00000 0.00468 0.00466 2.10868 A21 1.86352 0.00035 0.00000 0.03799 0.03765 1.90116 A22 2.11858 0.00012 0.00000 0.01132 0.01101 2.12959 A23 2.07443 0.00001 0.00000 -0.00162 -0.00176 2.07267 A24 2.07289 -0.00088 0.00000 -0.01564 -0.01562 2.05728 A25 2.02481 -0.00058 0.00000 0.00135 0.00189 2.02669 A26 2.07236 -0.00005 0.00000 0.01719 0.01700 2.08937 A27 2.05503 -0.00128 0.00000 -0.01364 -0.01377 2.04126 A28 1.46246 -0.00240 0.00000 -0.04370 -0.04440 1.41806 A29 0.68709 0.00001 0.00000 0.00934 0.00959 0.69669 A30 0.83110 0.00045 0.00000 0.00582 0.00605 0.83715 A31 1.11235 0.00087 0.00000 0.01163 0.01179 1.12413 A32 0.66475 -0.00038 0.00000 0.00166 0.00174 0.66649 A33 1.05281 0.00065 0.00000 0.00365 0.00385 1.05666 A34 2.15946 0.00115 0.00000 0.03252 0.03238 2.19183 A35 1.91143 -0.00077 0.00000 -0.03449 -0.03489 1.87654 A36 1.03719 0.00073 0.00000 0.00732 0.00756 1.04475 A37 0.83339 0.00058 0.00000 0.00602 0.00631 0.83970 A38 0.70287 -0.00027 0.00000 0.00179 0.00205 0.70492 A39 1.07434 0.00076 0.00000 0.01111 0.01118 1.08553 A40 0.71930 0.00008 0.00000 0.00816 0.00844 0.72774 A41 2.14130 0.00102 0.00000 0.02910 0.02878 2.17008 A42 1.90356 -0.00075 0.00000 -0.03344 -0.03382 1.86973 A43 1.36293 -0.00006 0.00000 -0.00550 -0.00562 1.35731 A44 1.72898 0.00030 0.00000 0.00092 -0.00012 1.72886 A45 0.62614 -0.00007 0.00000 -0.00225 -0.00283 0.62331 A46 1.34061 -0.00053 0.00000 -0.02628 -0.02646 1.31415 A47 2.24645 0.00003 0.00000 -0.00119 -0.00164 2.24481 A48 1.23136 -0.00007 0.00000 0.00292 0.00300 1.23436 A49 1.52543 0.00041 0.00000 0.01419 0.01382 1.53925 A50 1.37314 -0.00005 0.00000 -0.00944 -0.00950 1.36364 A51 2.00206 0.00096 0.00000 0.01698 0.01687 2.01893 A52 1.92889 -0.00057 0.00000 -0.01783 -0.01821 1.91068 A53 1.48721 0.00017 0.00000 0.01307 0.01253 1.49974 A54 1.94329 0.00072 0.00000 0.00736 0.00712 1.95041 A55 1.92307 -0.00034 0.00000 -0.01196 -0.01224 1.91083 A56 1.69990 0.00100 0.00000 0.03498 0.03408 1.73399 A57 0.69436 0.00027 0.00000 -0.00076 -0.00095 0.69341 A58 2.07121 -0.00037 0.00000 -0.02197 -0.02230 2.04891 A59 1.69971 0.00002 0.00000 -0.00504 -0.00635 1.69336 A60 2.14683 0.00000 0.00000 -0.00706 -0.00760 2.13924 A61 2.27138 0.00047 0.00000 0.00857 0.00790 2.27928 A62 2.20045 -0.00047 0.00000 0.00211 0.00266 2.20310 A63 1.46006 -0.00302 0.00000 -0.06911 -0.06942 1.39063 A64 1.72166 0.00003 0.00000 0.03314 0.03247 1.75412 A65 1.16216 -0.00110 0.00000 -0.03103 -0.03126 1.13090 A66 1.46438 0.00057 0.00000 0.02957 0.02834 1.49272 D1 -0.02195 -0.00032 0.00000 -0.00994 -0.00998 -0.03193 D2 3.13949 -0.00011 0.00000 -0.00284 -0.00277 3.13672 D3 3.09907 -0.00035 0.00000 -0.01256 -0.01264 3.08642 D4 -0.02269 -0.00014 0.00000 -0.00546 -0.00543 -0.02812 D5 0.01450 0.00011 0.00000 0.00277 0.00269 0.01719 D6 3.12944 0.00003 0.00000 -0.00057 -0.00057 3.12887 D7 -3.10677 0.00013 0.00000 0.00520 0.00513 -3.10164 D8 0.00817 0.00006 0.00000 0.00186 0.00187 0.01004 D9 -0.01148 0.00009 0.00000 0.00342 0.00359 -0.00789 D10 -3.04181 0.00035 0.00000 0.02026 0.02012 -3.02170 D11 2.90878 -0.00070 0.00000 -0.03388 -0.03364 2.87514 D12 3.11068 -0.00011 0.00000 -0.00339 -0.00327 3.10741 D13 0.08035 0.00014 0.00000 0.01346 0.01325 0.09360 D14 -0.25225 -0.00090 0.00000 -0.04069 -0.04050 -0.29275 D15 0.05061 0.00038 0.00000 0.00986 0.00965 0.06025 D16 -3.00851 0.00027 0.00000 0.02122 0.02100 -2.98751 D17 3.07356 0.00021 0.00000 -0.00758 -0.00732 3.06624 D18 0.01444 0.00011 0.00000 0.00378 0.00404 0.01848 D19 1.75694 -0.00008 0.00000 0.05563 0.05604 1.81298 D20 -1.18350 0.00433 0.00000 0.09166 0.09189 -1.09161 D21 -1.26848 0.00013 0.00000 0.07298 0.07301 -1.19548 D22 2.07427 0.00454 0.00000 0.10901 0.10885 2.18312 D23 0.92088 0.00187 0.00000 0.06648 0.06597 0.98685 D24 -3.05493 0.00057 0.00000 0.01476 0.01479 -3.04014 D25 -2.71887 -0.00009 0.00000 -0.00100 -0.00112 -2.71999 D26 -0.10798 0.00175 0.00000 0.07857 0.07925 -0.02873 D27 2.77607 -0.00005 0.00000 0.00399 0.00417 2.78024 D28 1.67429 0.00024 0.00000 0.02967 0.02951 1.70380 D29 -1.31115 0.00085 0.00000 0.02937 0.02922 -1.28193 D30 -0.05908 -0.00058 0.00000 -0.01711 -0.01699 -0.07607 D31 3.12153 -0.00026 0.00000 -0.00788 -0.00787 3.11367 D32 3.00770 -0.00058 0.00000 -0.02822 -0.02824 2.97946 D33 -0.09488 -0.00026 0.00000 -0.01899 -0.01912 -0.11399 D34 -2.94425 0.00065 0.00000 0.03589 0.03623 -2.90802 D35 0.23636 0.00097 0.00000 0.04511 0.04535 0.28171 D36 -2.21567 -0.00393 0.00000 -0.07738 -0.07682 -2.29248 D37 1.46465 0.00007 0.00000 -0.08217 -0.08219 1.38245 D38 1.00716 -0.00401 0.00000 -0.06593 -0.06533 0.94183 D39 -1.59572 -0.00002 0.00000 -0.07072 -0.07071 -1.66642 D40 -2.86274 -0.00058 0.00000 -0.02225 -0.02259 -2.88533 D41 3.00892 -0.00101 0.00000 -0.03150 -0.03181 2.97712 D42 0.08041 -0.00201 0.00000 -0.09523 -0.09553 -0.01512 D43 2.69820 -0.00018 0.00000 -0.01542 -0.01509 2.68311 D44 -1.01614 -0.00259 0.00000 -0.08668 -0.08632 -1.10247 D45 -1.61522 -0.00015 0.00000 -0.02814 -0.02772 -1.64294 D46 1.24998 -0.00098 0.00000 -0.03700 -0.03706 1.21291 D47 0.02680 0.00037 0.00000 0.01101 0.01106 0.03786 D48 -3.08782 0.00045 0.00000 0.01460 0.01459 -3.07322 D49 3.12866 0.00004 0.00000 0.00132 0.00141 3.13007 D50 0.01405 0.00012 0.00000 0.00491 0.00494 0.01899 D51 1.72268 0.00116 0.00000 -0.00364 -0.00421 1.71847 D52 -1.61990 -0.00315 0.00000 -0.03807 -0.03823 -1.65813 D53 -1.22921 -0.00080 0.00000 -0.04334 -0.04351 -1.27272 D54 -1.74268 -0.00196 0.00000 -0.01750 -0.01740 -1.76008 D55 1.59475 0.00222 0.00000 0.01448 0.01392 1.60867 D56 1.88554 0.00146 0.00000 -0.01733 -0.01721 1.86833 D57 -1.78924 -0.00210 0.00000 -0.00280 -0.00231 -1.79155 D58 -2.03226 -0.00204 0.00000 0.00038 0.00118 -2.03108 D59 1.65731 0.00180 0.00000 -0.00930 -0.00914 1.64817 D60 -0.65977 0.00199 0.00000 0.06319 0.06341 -0.59636 D61 -1.33769 0.00055 0.00000 0.02680 0.02697 -1.31072 D62 -1.70068 -0.00101 0.00000 -0.03528 -0.03442 -1.73510 D63 0.64957 -0.00202 0.00000 -0.06294 -0.06303 0.58654 D64 1.24088 0.00068 0.00000 0.04461 0.04472 1.28560 Item Value Threshold Converged? Maximum Force 0.008038 0.000450 NO RMS Force 0.001984 0.000300 NO Maximum Displacement 0.148734 0.001800 NO RMS Displacement 0.031058 0.001200 NO Predicted change in Energy=-7.999336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.342237 0.693738 0.087049 2 6 0 2.185333 1.425368 0.064253 3 6 0 0.901835 0.776902 0.034047 4 6 0 0.842083 -0.645859 0.018143 5 6 0 2.078434 -1.376428 0.109610 6 6 0 3.286447 -0.731031 0.120443 7 1 0 -0.755391 1.662895 -1.075034 8 1 0 4.315196 1.182079 0.058445 9 1 0 2.210619 2.514245 0.043203 10 6 0 -0.236121 1.599540 -0.138472 11 6 0 -0.342488 -1.412405 -0.190874 12 1 0 2.030303 -2.465126 0.124196 13 1 0 4.219561 -1.293231 0.126028 14 1 0 -0.523533 -2.215215 0.517336 15 16 0 -2.373342 -0.119820 0.143887 16 1 0 -0.460693 2.342155 0.615666 17 1 0 -0.721411 -1.548166 -1.190585 18 8 0 -3.246901 -0.208609 -0.978614 19 8 0 -2.754250 -0.181418 1.511268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369025 0.000000 3 C 2.442394 1.438328 0.000000 4 C 2.837259 2.469094 1.424103 0.000000 5 C 2.425551 2.804201 2.454979 1.438979 0.000000 6 C 1.426253 2.421914 2.822711 2.447985 1.369653 7 H 4.368095 3.162634 2.182073 3.012856 4.321045 8 H 1.089010 2.143721 3.437412 3.924983 3.398776 9 H 2.143997 1.089374 2.175169 3.443802 3.893484 10 C 3.698105 2.436159 1.414722 2.495770 3.778239 11 C 4.253267 3.808927 2.528239 1.426356 2.439764 12 H 3.420669 3.894043 3.433993 2.175510 1.089859 13 H 2.172387 3.395980 3.911677 3.440652 2.142806 14 H 4.857091 4.560382 3.349329 2.139388 2.764061 15 S 5.773470 4.814090 3.397493 3.260597 4.625857 16 H 4.178396 2.854121 2.155176 3.313983 4.531128 17 H 4.813702 4.343465 3.088785 2.172487 3.091785 18 O 6.735474 5.767722 4.382776 4.231372 5.559427 19 O 6.321508 5.392133 4.058019 3.921574 5.171802 6 7 8 9 10 6 C 0.000000 7 H 4.847319 0.000000 8 H 2.173053 5.217932 0.000000 9 H 3.419822 3.282144 2.490812 0.000000 10 C 4.231676 1.072755 4.574663 2.618440 0.000000 11 C 3.705450 3.226406 5.337371 4.689534 3.014278 12 H 2.141260 5.122382 4.304319 4.983292 4.661242 13 H 1.089405 5.910277 2.478078 4.305761 5.318946 14 H 4.108074 4.198707 5.930049 5.483446 3.881372 15 S 5.692745 2.698445 6.814601 5.287829 2.757470 16 H 4.871424 1.845727 4.946250 2.737378 1.081958 17 H 4.295280 3.213319 5.863593 5.159672 3.354177 18 O 6.645712 3.117603 7.758532 6.184058 3.611100 19 O 6.223061 3.753117 7.344855 5.837100 3.497775 11 12 13 14 15 11 C 0.000000 12 H 2.614886 0.000000 13 H 4.574596 2.483182 0.000000 14 H 1.085745 2.595976 4.847692 0.000000 15 S 2.430475 4.989282 6.696535 2.819919 0.000000 16 H 3.842030 5.436594 5.946474 4.558864 3.153113 17 H 1.077699 3.184556 5.119733 1.844208 2.559271 18 O 3.241184 5.844394 7.625267 3.698793 1.425131 19 O 3.198314 5.480077 7.196462 3.178103 1.420780 16 17 18 19 16 H 0.000000 17 H 4.297106 0.000000 18 O 4.100132 2.866609 0.000000 19 O 3.525751 3.646978 2.538299 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 -3.407939 0.579601 -0.047129 2 6 0 -2.283894 1.360697 -0.021802 3 6 0 -0.973911 0.768569 0.024212 4 6 0 -0.852981 -0.650094 0.053249 5 6 0 -2.055878 -1.434150 -0.041375 6 6 0 -3.290475 -0.841661 -0.067400 7 1 0 0.634411 1.734789 1.138285 8 1 0 -4.401258 1.025679 -0.030483 9 1 0 -2.356295 2.447605 -0.010646 10 6 0 0.126050 1.641048 0.198293 11 6 0 0.361799 -1.362931 0.278339 12 1 0 -1.960716 -2.519837 -0.045891 13 1 0 -4.198395 -1.443676 -0.075275 14 1 0 0.583100 -2.163201 -0.421258 15 16 0 2.337686 0.013273 -0.052026 16 1 0 0.324557 2.386190 -0.560648 17 1 0 0.738017 -1.473635 1.282152 18 8 0 3.205031 -0.028085 1.078018 19 8 0 2.732091 -0.043510 -1.415785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3697717 0.5230851 0.4732313 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9355616433 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.720729885803E-01 A.U. after 19 cycles Convg = 0.9454D-08 -V/T = 1.0021 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 -0.000836803 0.002820751 0.000222291 2 6 0.003648741 -0.001394859 0.016232678 3 6 -0.014076403 0.010180117 -0.020856403 4 6 -0.012842754 -0.009456270 -0.017180962 5 6 0.002431830 0.000579848 0.013169361 6 6 -0.001056267 -0.002748328 -0.000010395 7 1 -0.006378320 -0.006498507 0.003167612 8 1 0.000123968 -0.000124658 -0.000355025 9 1 -0.000130335 0.000022084 -0.000314550 10 6 -0.005042412 -0.013019801 0.007700695 11 6 -0.004014182 0.010827387 0.006588432 12 1 -0.000095968 -0.000032611 -0.000055070 13 1 0.000122623 0.000101321 -0.000195225 14 1 0.000989301 -0.003247126 -0.005742477 15 16 0.033092438 0.001462693 0.002330650 16 1 0.003777634 0.005239089 -0.006714881 17 1 -0.005903310 0.005737523 0.001918751 18 8 0.004729854 -0.000098226 -0.001116716 19 8 0.001460366 -0.000350426 0.001211234 ------------------------------------------------------------------- Cartesian Forces: Max 0.033092438 RMS 0.007968369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007519427 RMS 0.001805835 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02956 -0.00108 0.00098 0.00173 0.00203 Eigenvalues --- 0.00297 0.00320 0.00856 0.00859 0.00923 Eigenvalues --- 0.00972 0.01225 0.01309 0.01793 0.01894 Eigenvalues --- 0.02262 0.02514 0.02602 0.02620 0.02627 Eigenvalues --- 0.03965 0.04642 0.05148 0.05566 0.06403 Eigenvalues --- 0.07148 0.08798 0.09862 0.10926 0.11240 Eigenvalues --- 0.11430 0.13119 0.15237 0.18444 0.19524 Eigenvalues --- 0.20232 0.20634 0.21427 0.26065 0.26091 Eigenvalues --- 0.26817 0.28111 0.28682 0.31654 0.38676 Eigenvalues --- 0.39787 0.42531 0.50025 0.51533 0.53931 Eigenvalues --- 0.66767 Eigenvectors required to have negative eigenvalues: R21 R18 R25 D21 D37 1 0.32451 0.29714 0.24393 0.23058 -0.21887 R11 R8 R29 D19 D39 1 0.21382 0.21268 0.20129 0.19807 -0.19222 RFO step: Lambda0=4.415609195D-04 Lambda=-1.90084846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.02859116 RMS(Int)= 0.00114085 Iteration 2 RMS(Cart)= 0.00068158 RMS(Int)= 0.00035806 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00035806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58708 -0.00035 0.00000 -0.00623 -0.00613 2.58095 R2 2.69523 0.00338 0.00000 0.01188 0.01191 2.70714 R3 2.05793 0.00006 0.00000 0.00023 0.00023 2.05816 R4 2.71805 0.00179 0.00000 0.01077 0.01083 2.72888 R5 2.05862 0.00003 0.00000 -0.00061 -0.00061 2.05801 R6 2.69117 0.00320 0.00000 0.00910 0.00957 2.70074 R7 2.67344 -0.00580 0.00000 -0.01430 -0.01374 2.65969 R8 6.42033 -0.00734 0.00000 -0.10589 -0.10624 6.31409 R9 2.71928 0.00148 0.00000 0.00955 0.00947 2.72874 R10 2.69542 -0.00548 0.00000 -0.01910 -0.01854 2.67688 R11 6.16163 -0.00752 0.00000 -0.06371 -0.06421 6.09743 R12 2.58827 -0.00037 0.00000 -0.00618 -0.00624 2.58203 R13 2.05953 0.00004 0.00000 -0.00062 -0.00062 2.05892 R14 2.05868 0.00005 0.00000 0.00012 0.00012 2.05880 R15 2.02721 -0.00040 0.00000 0.00038 0.00054 2.02775 R16 5.09932 -0.00622 0.00000 -0.14101 -0.14077 4.95855 R17 5.89142 -0.00379 0.00000 -0.12116 -0.12084 5.77057 R18 5.21086 -0.00504 0.00000 -0.11621 -0.11617 5.09469 R19 2.04460 -0.00168 0.00000 0.00179 0.00262 2.04722 R20 2.05176 -0.00074 0.00000 0.00026 0.00070 2.05246 R21 4.59293 -0.00496 0.00000 -0.00899 -0.00934 4.58359 R22 2.03656 0.00014 0.00000 0.00089 0.00112 2.03768 R23 5.32887 -0.00149 0.00000 0.03831 0.03798 5.36685 R24 6.00574 -0.00050 0.00000 0.05329 0.05384 6.05958 R25 5.95852 -0.00051 0.00000 -0.01700 -0.01777 5.94074 R26 4.83632 -0.00518 0.00000 -0.05074 -0.05123 4.78509 R27 2.69311 0.00137 0.00000 0.00183 0.00176 2.69486 R28 2.68489 0.00098 0.00000 0.00031 -0.00009 2.68479 R29 6.66270 0.00027 0.00000 -0.02232 -0.02201 6.64070 R30 5.41711 -0.00368 0.00000 -0.03525 -0.03516 5.38195 A1 2.09578 0.00073 0.00000 0.00392 0.00405 2.09982 A2 2.11171 -0.00021 0.00000 0.00192 0.00185 2.11356 A3 2.07547 -0.00053 0.00000 -0.00584 -0.00590 2.06957 A4 2.11005 -0.00105 0.00000 -0.00391 -0.00379 2.10626 A5 2.11166 0.00067 0.00000 0.00493 0.00485 2.11652 A6 2.06116 0.00037 0.00000 -0.00112 -0.00119 2.05998 A7 2.08070 0.00017 0.00000 -0.00118 -0.00165 2.07905 A8 2.04674 0.00025 0.00000 0.00158 0.00239 2.04913 A9 2.93407 0.00025 0.00000 -0.01302 -0.01262 2.92144 A10 2.14817 -0.00045 0.00000 -0.00147 -0.00176 2.14641 A11 2.06061 0.00047 0.00000 0.00243 0.00279 2.06340 A12 2.18143 -0.00082 0.00000 -0.00947 -0.00966 2.17177 A13 2.03758 0.00035 0.00000 0.00609 0.00582 2.04340 A14 2.75644 -0.00004 0.00000 0.01263 0.01191 2.76835 A15 2.11654 -0.00110 0.00000 -0.00528 -0.00540 2.11114 A16 2.06016 0.00044 0.00000 -0.00054 -0.00049 2.05967 A17 2.10546 0.00065 0.00000 0.00568 0.00575 2.11122 A18 2.10022 0.00074 0.00000 0.00342 0.00338 2.10360 A19 2.07389 -0.00052 0.00000 -0.00554 -0.00552 2.06837 A20 2.10868 -0.00022 0.00000 0.00215 0.00217 2.11085 A21 1.90116 0.00098 0.00000 0.01773 0.01745 1.91862 A22 2.12959 0.00026 0.00000 0.00810 0.00796 2.13754 A23 2.07267 0.00002 0.00000 -0.00397 -0.00435 2.06832 A24 2.05728 -0.00092 0.00000 -0.01386 -0.01425 2.04303 A25 2.02669 -0.00024 0.00000 0.00760 0.00824 2.03494 A26 2.08937 0.00011 0.00000 0.01178 0.01130 2.10067 A27 2.04126 -0.00111 0.00000 -0.01118 -0.01134 2.02993 A28 1.41806 -0.00214 0.00000 -0.03729 -0.03787 1.38019 A29 0.69669 -0.00011 0.00000 0.01311 0.01352 0.71021 A30 0.83715 0.00052 0.00000 0.01179 0.01193 0.84908 A31 1.12413 0.00081 0.00000 0.01497 0.01504 1.13917 A32 0.66649 -0.00057 0.00000 0.00567 0.00577 0.67225 A33 1.05666 0.00055 0.00000 0.00738 0.00752 1.06418 A34 2.19183 0.00099 0.00000 0.02713 0.02716 2.21899 A35 1.87654 -0.00107 0.00000 -0.02866 -0.02910 1.84744 A36 1.04475 0.00056 0.00000 0.01348 0.01383 1.05858 A37 0.83970 0.00051 0.00000 0.01121 0.01153 0.85124 A38 0.70492 -0.00031 0.00000 0.00373 0.00388 0.70880 A39 1.08553 0.00055 0.00000 0.01643 0.01656 1.10208 A40 0.72774 0.00006 0.00000 0.00822 0.00839 0.73613 A41 2.17008 0.00086 0.00000 0.02497 0.02483 2.19491 A42 1.86973 -0.00106 0.00000 -0.02723 -0.02761 1.84212 A43 1.35731 -0.00014 0.00000 0.00422 0.00408 1.36138 A44 1.72886 -0.00001 0.00000 0.00681 0.00595 1.73482 A45 0.62331 -0.00040 0.00000 0.00132 0.00105 0.62435 A46 1.31415 -0.00068 0.00000 -0.01596 -0.01615 1.29799 A47 2.24481 -0.00022 0.00000 -0.00002 -0.00012 2.24469 A48 1.23436 -0.00004 0.00000 0.01162 0.01170 1.24606 A49 1.53925 0.00031 0.00000 0.01901 0.01872 1.55796 A50 1.36364 -0.00019 0.00000 -0.00156 -0.00155 1.36209 A51 2.01893 0.00080 0.00000 0.01110 0.01103 2.02996 A52 1.91068 -0.00076 0.00000 -0.01526 -0.01559 1.89509 A53 1.49974 0.00005 0.00000 0.02067 0.02027 1.52002 A54 1.95041 0.00052 0.00000 0.00499 0.00476 1.95517 A55 1.91083 -0.00057 0.00000 -0.00881 -0.00892 1.90191 A56 1.73399 0.00085 0.00000 0.03696 0.03620 1.77019 A57 0.69341 0.00002 0.00000 -0.00379 -0.00390 0.68951 A58 2.04891 -0.00062 0.00000 -0.02023 -0.02038 2.02854 A59 1.69336 -0.00038 0.00000 0.00193 0.00103 1.69439 A60 2.13924 -0.00022 0.00000 -0.01025 -0.01068 2.12856 A61 2.27928 0.00024 0.00000 0.00599 0.00554 2.28482 A62 2.20310 0.00001 0.00000 0.00078 0.00118 2.20429 A63 1.39063 -0.00274 0.00000 -0.05749 -0.05780 1.33283 A64 1.75412 0.00047 0.00000 0.01996 0.01947 1.77360 A65 1.13090 -0.00119 0.00000 -0.01973 -0.01994 1.11096 A66 1.49272 0.00037 0.00000 0.02830 0.02722 1.51994 D1 -0.03193 -0.00035 0.00000 -0.00760 -0.00765 -0.03958 D2 3.13672 -0.00016 0.00000 -0.00281 -0.00263 3.13409 D3 3.08642 -0.00033 0.00000 -0.00769 -0.00785 3.07857 D4 -0.02812 -0.00013 0.00000 -0.00290 -0.00283 -0.03094 D5 0.01719 0.00011 0.00000 0.00097 0.00073 0.01792 D6 3.12887 0.00011 0.00000 0.00192 0.00185 3.13072 D7 -3.10164 0.00008 0.00000 0.00096 0.00083 -3.10081 D8 0.01004 0.00008 0.00000 0.00191 0.00195 0.01199 D9 -0.00789 0.00012 0.00000 0.00548 0.00596 -0.00193 D10 -3.02170 0.00044 0.00000 0.01456 0.01442 -3.00727 D11 2.87514 -0.00088 0.00000 -0.03698 -0.03643 2.83871 D12 3.10741 -0.00006 0.00000 0.00091 0.00119 3.10860 D13 0.09360 0.00025 0.00000 0.01000 0.00965 0.10326 D14 -0.29275 -0.00107 0.00000 -0.04154 -0.04120 -0.33395 D15 0.06025 0.00039 0.00000 0.00315 0.00252 0.06278 D16 -2.98751 0.00043 0.00000 0.01526 0.01498 -2.97253 D17 3.06624 0.00011 0.00000 -0.00625 -0.00612 3.06013 D18 0.01848 0.00015 0.00000 0.00585 0.00634 0.02482 D19 1.81298 0.00082 0.00000 0.03549 0.03617 1.84915 D20 -1.09161 0.00410 0.00000 0.08539 0.08589 -1.00572 D21 -1.19548 0.00110 0.00000 0.04492 0.04496 -1.15052 D22 2.18312 0.00438 0.00000 0.09482 0.09468 2.27780 D23 0.98685 0.00199 0.00000 0.06546 0.06513 1.05198 D24 -3.04014 0.00067 0.00000 0.02168 0.02169 -3.01845 D25 -2.71999 -0.00017 0.00000 0.00603 0.00606 -2.71392 D26 -0.02873 0.00224 0.00000 0.07656 0.07694 0.04821 D27 2.78024 0.00013 0.00000 0.01600 0.01613 2.79638 D28 1.70380 0.00040 0.00000 0.03031 0.03009 1.73388 D29 -1.28193 0.00090 0.00000 0.03611 0.03594 -1.24599 D30 -0.07607 -0.00061 0.00000 -0.00966 -0.00929 -0.08536 D31 3.11367 -0.00034 0.00000 -0.00645 -0.00630 3.10736 D32 2.97946 -0.00070 0.00000 -0.02160 -0.02165 2.95781 D33 -0.11399 -0.00043 0.00000 -0.01839 -0.01866 -0.13266 D34 -2.90802 0.00085 0.00000 0.04158 0.04232 -2.86570 D35 0.28171 0.00112 0.00000 0.04480 0.04530 0.32702 D36 -2.29248 -0.00370 0.00000 -0.05783 -0.05729 -2.34978 D37 1.38245 -0.00094 0.00000 -0.07030 -0.07018 1.31227 D38 0.94183 -0.00368 0.00000 -0.04570 -0.04484 0.89699 D39 -1.66642 -0.00092 0.00000 -0.05817 -0.05773 -1.72415 D40 -2.88533 -0.00083 0.00000 -0.02346 -0.02368 -2.90901 D41 2.97712 -0.00113 0.00000 -0.03224 -0.03264 2.94448 D42 -0.01512 -0.00258 0.00000 -0.08979 -0.08993 -0.10505 D43 2.68311 -0.00014 0.00000 -0.01860 -0.01855 2.66457 D44 -1.10247 -0.00277 0.00000 -0.07495 -0.07482 -1.17729 D45 -1.64294 -0.00038 0.00000 -0.03005 -0.02969 -1.67262 D46 1.21291 -0.00109 0.00000 -0.03643 -0.03649 1.17643 D47 0.03786 0.00039 0.00000 0.00782 0.00788 0.04574 D48 -3.07322 0.00040 0.00000 0.00698 0.00686 -3.06636 D49 3.13007 0.00011 0.00000 0.00434 0.00462 3.13469 D50 0.01899 0.00012 0.00000 0.00351 0.00360 0.02259 D51 1.71847 0.00043 0.00000 0.00951 0.00929 1.72777 D52 -1.65813 -0.00271 0.00000 -0.03873 -0.03852 -1.69665 D53 -1.27272 -0.00090 0.00000 -0.03756 -0.03765 -1.31037 D54 -1.76008 -0.00139 0.00000 -0.01674 -0.01630 -1.77637 D55 1.60867 0.00160 0.00000 0.02815 0.02778 1.63645 D56 1.86833 0.00065 0.00000 -0.02747 -0.02710 1.84124 D57 -1.79155 -0.00166 0.00000 -0.00835 -0.00793 -1.79948 D58 -2.03108 -0.00124 0.00000 0.01395 0.01461 -2.01647 D59 1.64817 0.00128 0.00000 -0.00425 -0.00402 1.64415 D60 -0.59636 0.00234 0.00000 0.05775 0.05806 -0.53830 D61 -1.31072 0.00071 0.00000 0.01589 0.01606 -1.29466 D62 -1.73510 -0.00087 0.00000 -0.03739 -0.03666 -1.77176 D63 0.58654 -0.00234 0.00000 -0.05426 -0.05417 0.53237 D64 1.28560 0.00086 0.00000 0.03951 0.03957 1.32517 Item Value Threshold Converged? Maximum Force 0.007519 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.153563 0.001800 NO RMS Displacement 0.028630 0.001200 NO Predicted change in Energy=-7.414696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.326465 0.698755 0.100931 2 6 0 2.171003 1.426563 0.077263 3 6 0 0.886316 0.768370 0.036367 4 6 0 0.836811 -0.659830 0.018447 5 6 0 2.079704 -1.387570 0.121963 6 6 0 3.278782 -0.732615 0.134391 7 1 0 -0.784139 1.610751 -1.083446 8 1 0 4.299577 1.187103 0.073045 9 1 0 2.189022 2.515308 0.058693 10 6 0 -0.250055 1.576806 -0.153383 11 6 0 -0.336460 -1.417730 -0.217388 12 1 0 2.035287 -2.476035 0.140761 13 1 0 4.218294 -1.284157 0.142279 14 1 0 -0.514164 -2.258175 0.447233 15 16 0 -2.337772 -0.100121 0.159242 16 1 0 -0.440442 2.375255 0.553628 17 1 0 -0.738808 -1.503330 -1.214136 18 8 0 -3.248513 -0.186345 -0.934726 19 8 0 -2.672988 -0.153391 1.538833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365781 0.000000 3 C 2.441996 1.444061 0.000000 4 C 2.837417 2.477209 1.429170 0.000000 5 C 2.430558 2.815969 2.465680 1.443989 0.000000 6 C 1.432555 2.427445 2.826032 2.445806 1.366350 7 H 4.373963 3.180256 2.180369 2.999531 4.317932 8 H 1.089131 2.142005 3.439045 3.924906 3.399878 9 H 2.143694 1.089052 2.179297 3.451318 3.904922 10 C 3.691496 2.436656 1.407449 2.492658 3.780359 11 C 4.242388 3.803182 2.517659 1.416543 2.440065 12 H 3.427539 3.905474 3.443428 2.179428 1.089533 13 H 2.174628 3.397592 3.914864 3.440864 2.141186 14 H 4.859403 4.574309 3.360079 2.136282 2.755341 15 S 5.720593 4.760939 3.341275 3.226620 4.601414 16 H 4.147912 2.818968 2.147074 3.336096 4.549321 17 H 4.806768 4.326544 3.060295 2.171020 3.121309 18 O 6.714635 5.744279 4.353310 4.221681 5.563220 19 O 6.227933 5.300631 3.971863 3.858334 5.110655 6 7 8 9 10 6 C 0.000000 7 H 4.845804 0.000000 8 H 2.175109 5.230785 0.000000 9 H 3.426705 3.310950 2.493747 0.000000 10 C 4.227166 1.073040 4.571902 2.621996 0.000000 11 C 3.696364 3.181536 5.325631 4.682208 2.996466 12 H 2.141457 5.113675 4.306991 4.994384 4.662063 13 H 1.089469 5.908234 2.473565 4.308232 5.314007 14 H 4.100201 4.169468 5.931447 5.499484 3.890703 15 S 5.652110 2.623954 6.761566 5.229001 2.695993 16 H 4.864899 1.839186 4.910238 2.679301 1.083344 17 H 4.307384 3.117152 5.854962 5.132419 3.294132 18 O 6.636791 3.053655 7.737933 6.152446 3.565101 19 O 6.142599 3.681888 7.249973 5.740376 3.424585 11 12 13 14 15 11 C 0.000000 12 H 2.621729 0.000000 13 H 4.570885 2.487186 0.000000 14 H 1.086116 2.577031 4.841267 0.000000 15 S 2.425530 4.976842 6.662149 2.840015 0.000000 16 H 3.871953 5.462116 5.938377 4.635239 3.143707 17 H 1.078293 3.236897 5.144002 1.838587 2.532163 18 O 3.242057 5.858147 7.623538 3.698507 1.426061 19 O 3.184687 5.432967 7.121711 3.206591 1.420731 16 17 18 19 16 H 0.000000 17 H 4.272872 0.000000 18 O 4.081943 2.848005 0.000000 19 O 3.514107 3.625220 2.539845 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 -3.379919 0.602096 -0.050061 2 6 0 -2.252488 1.372439 -0.021295 3 6 0 -0.944646 0.762652 0.033666 4 6 0 -0.842338 -0.662606 0.060156 5 6 0 -2.056483 -1.436562 -0.049155 6 6 0 -3.278892 -0.826675 -0.074945 7 1 0 0.684140 1.672560 1.161996 8 1 0 -4.370675 1.054104 -0.032773 9 1 0 -2.311040 2.459848 -0.009102 10 6 0 0.159350 1.613757 0.227891 11 6 0 0.356264 -1.375111 0.309724 12 1 0 -1.971561 -2.522712 -0.061366 13 1 0 -4.197198 -1.412770 -0.087208 14 1 0 0.570486 -2.211967 -0.348630 15 16 0 2.310345 0.013866 -0.058383 16 1 0 0.325792 2.414883 -0.482129 17 1 0 0.753299 -1.440301 1.310139 18 8 0 3.214628 -0.032536 1.043328 19 8 0 2.658641 -0.034395 -1.434914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3685353 0.5315295 0.4801909 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6873610540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.647977984741E-01 A.U. after 19 cycles Convg = 0.4884D-08 -V/T = 1.0019 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 -0.000762316 0.001567169 0.000228722 2 6 0.002680923 -0.002789743 0.016734749 3 6 -0.012043297 0.007816169 -0.021552951 4 6 -0.010108130 -0.006841277 -0.017597769 5 6 0.001659262 0.001992472 0.013780777 6 6 -0.000780084 -0.001493579 0.000060677 7 1 -0.006427966 -0.006517659 0.003202270 8 1 0.000100987 -0.000141461 -0.000297601 9 1 -0.000127292 -0.000016938 -0.000288713 10 6 -0.004198230 -0.009609457 0.006702562 11 6 -0.004762644 0.007994377 0.005737373 12 1 -0.000113374 0.000018206 -0.000074073 13 1 0.000099717 0.000135523 -0.000165037 14 1 0.001179704 -0.003145623 -0.005704599 15 16 0.030447592 0.000908208 0.003392675 16 1 0.002919061 0.004288069 -0.006633637 17 1 -0.005867696 0.005866158 0.002078091 18 8 0.005112140 0.000176196 -0.000928381 19 8 0.000991642 -0.000206810 0.001324865 ------------------------------------------------------------------- Cartesian Forces: Max 0.030447592 RMS 0.007437174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006676502 RMS 0.001598846 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02931 -0.00052 0.00101 0.00163 0.00252 Eigenvalues --- 0.00310 0.00321 0.00857 0.00858 0.00937 Eigenvalues --- 0.00972 0.01225 0.01323 0.01808 0.01893 Eigenvalues --- 0.02262 0.02506 0.02589 0.02619 0.02626 Eigenvalues --- 0.03959 0.04643 0.05100 0.05536 0.06313 Eigenvalues --- 0.06878 0.08788 0.09450 0.10921 0.11237 Eigenvalues --- 0.11426 0.12946 0.15228 0.18378 0.19426 Eigenvalues --- 0.20138 0.20543 0.21374 0.26033 0.26082 Eigenvalues --- 0.26807 0.28110 0.28673 0.31488 0.38643 Eigenvalues --- 0.39718 0.42370 0.49932 0.51444 0.53905 Eigenvalues --- 0.66791 Eigenvectors required to have negative eigenvalues: R21 R18 R25 D21 R8 1 0.32290 0.30900 0.24247 0.22967 0.22200 R11 D37 R29 D19 D39 1 0.21855 -0.21599 0.20377 0.19610 -0.18776 RFO step: Lambda0=4.361721487D-04 Lambda=-1.72824517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.03077732 RMS(Int)= 0.00158670 Iteration 2 RMS(Cart)= 0.00082232 RMS(Int)= 0.00045012 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00045010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58095 -0.00039 0.00000 -0.00598 -0.00585 2.57510 R2 2.70714 0.00182 0.00000 0.01062 0.01059 2.71773 R3 2.05816 0.00003 0.00000 0.00028 0.00028 2.05844 R4 2.72888 0.00065 0.00000 0.00991 0.01006 2.73893 R5 2.05801 -0.00001 0.00000 -0.00069 -0.00069 2.05732 R6 2.70074 0.00095 0.00000 0.00421 0.00495 2.70569 R7 2.65969 -0.00423 0.00000 -0.01176 -0.01108 2.64862 R8 6.31409 -0.00668 0.00000 -0.10751 -0.10789 6.20620 R9 2.72874 0.00051 0.00000 0.00851 0.00841 2.73715 R10 2.67688 -0.00340 0.00000 -0.01562 -0.01495 2.66193 R11 6.09743 -0.00663 0.00000 -0.05557 -0.05630 6.04113 R12 2.58203 -0.00034 0.00000 -0.00594 -0.00610 2.57593 R13 2.05892 -0.00001 0.00000 -0.00077 -0.00077 2.05815 R14 2.05880 0.00002 0.00000 0.00011 0.00011 2.05891 R15 2.02775 -0.00042 0.00000 -0.00084 -0.00076 2.02700 R16 4.95855 -0.00562 0.00000 -0.13025 -0.12987 4.82869 R17 5.77057 -0.00378 0.00000 -0.12022 -0.11978 5.65079 R18 5.09469 -0.00457 0.00000 -0.11867 -0.11868 4.97601 R19 2.04722 -0.00140 0.00000 -0.00014 0.00058 2.04780 R20 2.05246 -0.00063 0.00000 -0.00120 -0.00067 2.05179 R21 4.58359 -0.00473 0.00000 0.00904 0.00858 4.59217 R22 2.03768 0.00001 0.00000 -0.00035 -0.00016 2.03752 R23 5.36685 -0.00133 0.00000 0.04972 0.04936 5.41621 R24 6.05958 -0.00008 0.00000 0.07399 0.07451 6.13409 R25 5.94074 -0.00071 0.00000 -0.04666 -0.04730 5.89345 R26 4.78509 -0.00483 0.00000 -0.03508 -0.03548 4.74961 R27 2.69486 0.00095 0.00000 0.00144 0.00136 2.69622 R28 2.68479 0.00091 0.00000 0.00051 0.00012 2.68491 R29 6.64070 0.00041 0.00000 -0.04781 -0.04755 6.59315 R30 5.38195 -0.00361 0.00000 -0.01615 -0.01615 5.36580 A1 2.09982 0.00044 0.00000 0.00394 0.00413 2.10396 A2 2.11356 -0.00005 0.00000 0.00175 0.00165 2.11522 A3 2.06957 -0.00038 0.00000 -0.00568 -0.00578 2.06379 A4 2.10626 -0.00080 0.00000 -0.00459 -0.00427 2.10200 A5 2.11652 0.00055 0.00000 0.00480 0.00462 2.12114 A6 2.05998 0.00025 0.00000 -0.00032 -0.00048 2.05949 A7 2.07905 0.00029 0.00000 -0.00057 -0.00151 2.07754 A8 2.04913 -0.00011 0.00000 -0.00040 0.00115 2.05028 A9 2.92144 -0.00010 0.00000 -0.01944 -0.01898 2.90247 A10 2.14641 -0.00022 0.00000 0.00018 -0.00031 2.14610 A11 2.06340 0.00047 0.00000 0.00374 0.00441 2.06781 A12 2.17177 -0.00057 0.00000 -0.00903 -0.00928 2.16249 A13 2.04340 0.00009 0.00000 0.00405 0.00351 2.04691 A14 2.76835 -0.00029 0.00000 0.01264 0.01145 2.77980 A15 2.11114 -0.00086 0.00000 -0.00606 -0.00619 2.10495 A16 2.05967 0.00030 0.00000 0.00006 0.00011 2.05978 A17 2.11122 0.00056 0.00000 0.00596 0.00605 2.11727 A18 2.10360 0.00042 0.00000 0.00321 0.00309 2.10669 A19 2.06837 -0.00038 0.00000 -0.00531 -0.00525 2.06312 A20 2.11085 -0.00004 0.00000 0.00215 0.00221 2.11306 A21 1.91862 0.00086 0.00000 0.01119 0.01074 1.92936 A22 2.13754 0.00038 0.00000 0.00816 0.00820 2.14574 A23 2.06832 -0.00004 0.00000 -0.00249 -0.00261 2.06571 A24 2.04303 -0.00093 0.00000 -0.01512 -0.01551 2.02751 A25 2.03494 -0.00027 0.00000 0.00889 0.00956 2.04449 A26 2.10067 0.00021 0.00000 0.01210 0.01147 2.11214 A27 2.02993 -0.00089 0.00000 -0.00862 -0.00886 2.02107 A28 1.38019 -0.00212 0.00000 -0.03614 -0.03669 1.34349 A29 0.71021 0.00012 0.00000 0.01406 0.01457 0.72478 A30 0.84908 0.00047 0.00000 0.01140 0.01150 0.86058 A31 1.13917 0.00067 0.00000 0.01287 0.01294 1.15211 A32 0.67225 -0.00036 0.00000 0.00731 0.00757 0.67983 A33 1.06418 0.00049 0.00000 0.00581 0.00595 1.07013 A34 2.21899 0.00099 0.00000 0.02586 0.02585 2.24484 A35 1.84744 -0.00100 0.00000 -0.02966 -0.03009 1.81734 A36 1.05858 0.00044 0.00000 0.01223 0.01262 1.07120 A37 0.85124 0.00035 0.00000 0.01070 0.01104 0.86228 A38 0.70880 -0.00006 0.00000 0.00279 0.00297 0.71177 A39 1.10208 0.00037 0.00000 0.01715 0.01740 1.11948 A40 0.73613 0.00034 0.00000 0.00761 0.00775 0.74389 A41 2.19491 0.00093 0.00000 0.02484 0.02469 2.21960 A42 1.84212 -0.00100 0.00000 -0.02724 -0.02757 1.81455 A43 1.36138 -0.00007 0.00000 0.00080 0.00047 1.36186 A44 1.73482 -0.00002 0.00000 0.00088 -0.00015 1.73467 A45 0.62435 -0.00039 0.00000 0.00283 0.00276 0.62712 A46 1.29799 -0.00068 0.00000 -0.02062 -0.02087 1.27712 A47 2.24469 -0.00009 0.00000 0.00157 0.00151 2.24620 A48 1.24606 0.00009 0.00000 0.01046 0.01040 1.25646 A49 1.55796 0.00038 0.00000 0.01627 0.01586 1.57382 A50 1.36209 -0.00016 0.00000 -0.00480 -0.00489 1.35719 A51 2.02996 0.00060 0.00000 0.00667 0.00652 2.03649 A52 1.89509 -0.00059 0.00000 -0.01429 -0.01452 1.88056 A53 1.52002 0.00018 0.00000 0.02078 0.02034 1.54035 A54 1.95517 0.00040 0.00000 0.00459 0.00435 1.95952 A55 1.90191 -0.00042 0.00000 -0.00638 -0.00637 1.89553 A56 1.77019 0.00089 0.00000 0.03541 0.03454 1.80472 A57 0.68951 0.00001 0.00000 -0.00597 -0.00606 0.68345 A58 2.02854 -0.00062 0.00000 -0.01886 -0.01890 2.00964 A59 1.69439 -0.00037 0.00000 -0.00085 -0.00168 1.69271 A60 2.12856 -0.00039 0.00000 -0.01532 -0.01569 2.11286 A61 2.28482 0.00031 0.00000 0.00663 0.00612 2.29095 A62 2.20429 -0.00005 0.00000 0.00234 0.00273 2.20702 A63 1.33283 -0.00248 0.00000 -0.04501 -0.04535 1.28748 A64 1.77360 0.00030 0.00000 0.01901 0.01851 1.79211 A65 1.11096 -0.00107 0.00000 -0.02220 -0.02245 1.08852 A66 1.51994 0.00030 0.00000 0.02450 0.02328 1.54322 D1 -0.03958 -0.00035 0.00000 -0.00676 -0.00686 -0.04644 D2 3.13409 -0.00021 0.00000 -0.00262 -0.00235 3.13174 D3 3.07857 -0.00029 0.00000 -0.00609 -0.00635 3.07222 D4 -0.03094 -0.00014 0.00000 -0.00195 -0.00184 -0.03278 D5 0.01792 0.00011 0.00000 -0.00062 -0.00100 0.01692 D6 3.13072 0.00012 0.00000 0.00130 0.00120 3.13192 D7 -3.10081 0.00004 0.00000 -0.00137 -0.00159 -3.10241 D8 0.01199 0.00006 0.00000 0.00055 0.00061 0.01260 D9 -0.00193 0.00014 0.00000 0.00846 0.00925 0.00732 D10 -3.00727 0.00046 0.00000 0.01466 0.01448 -2.99280 D11 2.83871 -0.00109 0.00000 -0.05692 -0.05613 2.78258 D12 3.10860 0.00000 0.00000 0.00454 0.00499 3.11360 D13 0.10326 0.00033 0.00000 0.01074 0.01022 0.11348 D14 -0.33395 -0.00122 0.00000 -0.06084 -0.06038 -0.39433 D15 0.06278 0.00034 0.00000 -0.00276 -0.00379 0.05899 D16 -2.97253 0.00047 0.00000 0.01110 0.01051 -2.96202 D17 3.06013 0.00002 0.00000 -0.00938 -0.00921 3.05092 D18 0.02482 0.00014 0.00000 0.00449 0.00509 0.02991 D19 1.84915 0.00114 0.00000 0.03835 0.03948 1.88863 D20 -1.00572 0.00371 0.00000 0.07948 0.08023 -0.92549 D21 -1.15052 0.00144 0.00000 0.04487 0.04502 -1.10550 D22 2.27780 0.00400 0.00000 0.08600 0.08578 2.36358 D23 1.05198 0.00204 0.00000 0.09001 0.08966 1.14164 D24 -3.01845 0.00064 0.00000 0.04026 0.04015 -2.97831 D25 -2.71392 -0.00009 0.00000 0.02490 0.02490 -2.68902 D26 0.04821 0.00259 0.00000 0.09994 0.10008 0.14829 D27 2.79638 0.00016 0.00000 0.03643 0.03651 2.83289 D28 1.73388 0.00054 0.00000 0.04765 0.04737 1.78126 D29 -1.24599 0.00096 0.00000 0.05791 0.05774 -1.18825 D30 -0.08536 -0.00055 0.00000 -0.00429 -0.00372 -0.08908 D31 3.10736 -0.00034 0.00000 -0.00348 -0.00325 3.10411 D32 2.95781 -0.00072 0.00000 -0.01794 -0.01787 2.93994 D33 -0.13266 -0.00050 0.00000 -0.01713 -0.01740 -0.15006 D34 -2.86570 0.00101 0.00000 0.05593 0.05697 -2.80873 D35 0.32702 0.00123 0.00000 0.05674 0.05744 0.38445 D36 -2.34978 -0.00355 0.00000 -0.05329 -0.05269 -2.40247 D37 1.31227 -0.00132 0.00000 -0.07595 -0.07586 1.23641 D38 0.89699 -0.00345 0.00000 -0.03956 -0.03861 0.85838 D39 -1.72415 -0.00122 0.00000 -0.06223 -0.06178 -1.78593 D40 -2.90901 -0.00078 0.00000 -0.02733 -0.02747 -2.93648 D41 2.94448 -0.00105 0.00000 -0.03685 -0.03714 2.90734 D42 -0.10505 -0.00289 0.00000 -0.09936 -0.09950 -0.20455 D43 2.66457 -0.00018 0.00000 -0.02440 -0.02445 2.64012 D44 -1.17729 -0.00270 0.00000 -0.08220 -0.08212 -1.25941 D45 -1.67262 -0.00070 0.00000 -0.04032 -0.03997 -1.71259 D46 1.17643 -0.00114 0.00000 -0.04178 -0.04182 1.13461 D47 0.04574 0.00036 0.00000 0.00616 0.00627 0.05201 D48 -3.06636 0.00034 0.00000 0.00432 0.00412 -3.06223 D49 3.13469 0.00012 0.00000 0.00514 0.00560 3.14029 D50 0.02259 0.00011 0.00000 0.00329 0.00345 0.02605 D51 1.72777 0.00010 0.00000 0.01544 0.01516 1.74293 D52 -1.69665 -0.00230 0.00000 -0.02325 -0.02288 -1.71953 D53 -1.31037 -0.00101 0.00000 -0.04242 -0.04230 -1.35267 D54 -1.77637 -0.00084 0.00000 -0.00722 -0.00659 -1.78296 D55 1.63645 0.00138 0.00000 0.02798 0.02768 1.66413 D56 1.84124 0.00021 0.00000 -0.03347 -0.03310 1.80813 D57 -1.79948 -0.00161 0.00000 -0.00573 -0.00534 -1.80482 D58 -2.01647 -0.00075 0.00000 0.02212 0.02294 -1.99353 D59 1.64415 0.00130 0.00000 -0.00545 -0.00508 1.63907 D60 -0.53830 0.00220 0.00000 0.06015 0.06049 -0.47781 D61 -1.29466 0.00069 0.00000 0.02014 0.02038 -1.27428 D62 -1.77176 -0.00092 0.00000 -0.03609 -0.03526 -1.80702 D63 0.53237 -0.00231 0.00000 -0.05787 -0.05765 0.47472 D64 1.32517 0.00100 0.00000 0.04333 0.04333 1.36850 Item Value Threshold Converged? Maximum Force 0.006677 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.163383 0.001800 NO RMS Displacement 0.030840 0.001200 NO Predicted change in Energy=-6.774014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.309711 0.703766 0.119168 2 6 0 2.154871 1.426621 0.091983 3 6 0 0.870734 0.757003 0.034413 4 6 0 0.833548 -0.674183 0.015720 5 6 0 2.082324 -1.399039 0.130233 6 6 0 3.271836 -0.733591 0.148703 7 1 0 -0.810775 1.556863 -1.098202 8 1 0 4.282456 1.193503 0.097816 9 1 0 2.164720 2.515179 0.078563 10 6 0 -0.264277 1.552143 -0.175232 11 6 0 -0.327929 -1.426597 -0.247115 12 1 0 2.042166 -2.487226 0.151061 13 1 0 4.218071 -1.273558 0.160602 14 1 0 -0.503783 -2.299460 0.374224 15 16 0 -2.302551 -0.076446 0.180907 16 1 0 -0.428512 2.398152 0.481728 17 1 0 -0.755776 -1.460776 -1.236212 18 8 0 -3.252388 -0.155730 -0.880802 19 8 0 -2.586529 -0.117010 1.572439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362686 0.000000 3 C 2.441029 1.449382 0.000000 4 C 2.835635 2.482959 1.431791 0.000000 5 C 2.434828 2.826849 2.475005 1.448437 0.000000 6 C 1.438159 2.432558 2.828466 2.442634 1.363121 7 H 4.380431 3.198212 2.179465 2.987003 4.314676 8 H 1.089281 2.140327 3.440116 3.923004 3.400427 9 H 2.143331 1.088685 2.183467 3.456587 3.915425 10 C 3.685079 2.437096 1.401588 2.489620 3.782766 11 C 4.231434 3.797385 2.506823 1.408630 2.439768 12 H 3.433674 3.915915 3.451215 2.183163 1.089128 13 H 2.176383 3.398892 3.917112 3.440238 2.139646 14 H 4.860777 4.586041 3.368492 2.135066 2.749225 15 S 5.666571 4.704862 3.284180 3.196826 4.580278 16 H 4.120279 2.787407 2.140443 3.353982 4.565796 17 H 4.801091 4.309643 3.029615 2.170717 3.150523 18 O 6.693266 5.717394 4.320977 4.215142 5.570203 19 O 6.127913 5.201482 3.883567 3.798782 5.051905 6 7 8 9 10 6 C 0.000000 7 H 4.844446 0.000000 8 H 2.176611 5.244378 0.000000 9 H 3.432947 3.340168 2.496398 0.000000 10 C 4.222985 1.072640 4.569023 2.625239 0.000000 11 C 3.687172 3.139829 5.314090 4.675143 2.980287 12 H 2.141805 5.104370 4.309235 5.004431 4.662902 13 H 1.089526 5.906367 2.468699 4.310163 5.309314 14 H 4.093666 4.139264 5.931718 5.512628 3.897962 15 S 5.613080 2.555232 6.706862 5.165608 2.633191 16 H 4.859144 1.830321 4.877682 2.626993 1.083651 17 H 4.320699 3.021293 5.848813 5.105501 3.231861 18 O 6.630181 2.990269 7.716995 6.115488 3.513327 19 O 6.060333 3.617662 7.146672 5.633335 3.351609 11 12 13 14 15 11 C 0.000000 12 H 2.626943 0.000000 13 H 4.566812 2.491514 0.000000 14 H 1.085761 2.562600 4.836736 0.000000 15 S 2.430071 4.968835 6.629631 2.866135 0.000000 16 H 3.894873 5.484570 5.930877 4.699444 3.118678 17 H 1.078209 3.287341 5.169651 1.833139 2.513386 18 O 3.251019 5.876472 7.625078 3.704794 1.426780 19 O 3.182306 5.391017 7.045103 3.246019 1.420792 16 17 18 19 16 H 0.000000 17 H 4.236713 0.000000 18 O 4.043894 2.839460 0.000000 19 O 3.488944 3.611909 2.542294 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 -3.349137 0.629067 -0.057941 2 6 0 -2.216226 1.385409 -0.020880 3 6 0 -0.913644 0.753680 0.049162 4 6 0 -0.834800 -0.675792 0.069645 5 6 0 -2.060739 -1.436947 -0.055601 6 6 0 -3.268979 -0.806588 -0.085671 7 1 0 0.733254 1.603219 1.196367 8 1 0 -4.335942 1.090160 -0.046022 9 1 0 -2.258024 2.473223 -0.008653 10 6 0 0.195653 1.581831 0.268420 11 6 0 0.345710 -1.393719 0.343901 12 1 0 -1.988590 -2.523510 -0.074958 13 1 0 -4.198872 -1.374008 -0.105716 14 1 0 0.552728 -2.261526 -0.274913 15 16 0 2.283869 0.013290 -0.067330 16 1 0 0.341125 2.431793 -0.387860 17 1 0 0.765244 -1.414633 1.336921 18 8 0 3.225797 -0.037390 1.003140 19 8 0 2.581719 -0.019985 -1.456153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3659673 0.5400646 0.4873254 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4428342040 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.581135181894E-01 A.U. after 18 cycles Convg = 0.9690D-08 -V/T = 1.0017 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 -0.000136746 0.000190793 0.000244496 2 6 0.001186910 -0.003970811 0.016713677 3 6 -0.009702015 0.007550250 -0.021591634 4 6 -0.008293147 -0.006602580 -0.018113469 5 6 0.000519737 0.003193463 0.014246517 6 6 0.000028536 -0.000126566 0.000154610 7 1 -0.006169274 -0.006174478 0.002493090 8 1 0.000084864 -0.000133870 -0.000231632 9 1 -0.000131177 -0.000033208 -0.000257577 10 6 -0.003548977 -0.007119706 0.005772263 11 6 -0.005030313 0.006242468 0.005282161 12 1 -0.000120763 0.000041034 -0.000113263 13 1 0.000088596 0.000145884 -0.000143302 14 1 0.001355094 -0.003115317 -0.005530294 15 16 0.027546426 0.000026782 0.004412461 16 1 0.002137899 0.003723941 -0.005968138 17 1 -0.005825941 0.005821876 0.002123589 18 8 0.005424406 0.000433343 -0.000748450 19 8 0.000585886 -0.000093298 0.001254893 ------------------------------------------------------------------- Cartesian Forces: Max 0.027546426 RMS 0.007031552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005840447 RMS 0.001443742 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 -0.00075 0.00101 0.00150 0.00276 Eigenvalues --- 0.00316 0.00361 0.00856 0.00857 0.00938 Eigenvalues --- 0.00972 0.01225 0.01345 0.01820 0.01893 Eigenvalues --- 0.02262 0.02493 0.02572 0.02618 0.02625 Eigenvalues --- 0.03950 0.04632 0.05040 0.05484 0.06205 Eigenvalues --- 0.06441 0.08778 0.09019 0.10918 0.11234 Eigenvalues --- 0.11423 0.12674 0.15219 0.18305 0.19325 Eigenvalues --- 0.20030 0.20440 0.21307 0.25982 0.26071 Eigenvalues --- 0.26792 0.28108 0.28663 0.31288 0.38547 Eigenvalues --- 0.39636 0.42182 0.49823 0.51316 0.53879 Eigenvalues --- 0.66779 Eigenvectors required to have negative eigenvalues: R18 R21 R25 R8 D21 1 0.32344 0.31984 0.24594 0.23448 0.22736 R11 D37 R29 D19 D39 1 0.22474 -0.21084 0.21040 0.19259 -0.18184 RFO step: Lambda0=5.014401274D-04 Lambda=-1.56429453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.03481617 RMS(Int)= 0.00229483 Iteration 2 RMS(Cart)= 0.00111264 RMS(Int)= 0.00060270 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00060267 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57510 0.00024 0.00000 -0.00316 -0.00303 2.57208 R2 2.71773 0.00060 0.00000 0.00841 0.00820 2.72593 R3 2.05844 0.00002 0.00000 0.00026 0.00026 2.05870 R4 2.73893 -0.00056 0.00000 0.00707 0.00738 2.74631 R5 2.05732 -0.00003 0.00000 -0.00094 -0.00094 2.05638 R6 2.70569 -0.00006 0.00000 0.00540 0.00665 2.71234 R7 2.64862 -0.00290 0.00000 -0.01129 -0.01040 2.63822 R8 6.20620 -0.00584 0.00000 -0.10578 -0.10634 6.09986 R9 2.73715 -0.00037 0.00000 0.00605 0.00596 2.74311 R10 2.66193 -0.00210 0.00000 -0.01504 -0.01432 2.64760 R11 6.04113 -0.00581 0.00000 -0.05469 -0.05572 5.98541 R12 2.57593 0.00041 0.00000 -0.00318 -0.00352 2.57241 R13 2.05815 -0.00004 0.00000 -0.00100 -0.00100 2.05715 R14 2.05891 0.00000 0.00000 0.00008 0.00008 2.05898 R15 2.02700 -0.00004 0.00000 0.00049 0.00055 2.02755 R16 4.82869 -0.00472 0.00000 -0.11524 -0.11471 4.71398 R17 5.65079 -0.00371 0.00000 -0.11683 -0.11619 5.53460 R18 4.97601 -0.00407 0.00000 -0.11068 -0.11073 4.86528 R19 2.04780 -0.00082 0.00000 -0.00022 0.00052 2.04832 R20 2.05179 -0.00045 0.00000 -0.00076 0.00005 2.05184 R21 4.59217 -0.00445 0.00000 0.01266 0.01208 4.60424 R22 2.03752 0.00004 0.00000 -0.00036 -0.00024 2.03728 R23 5.41621 -0.00116 0.00000 0.05876 0.05822 5.47443 R24 6.13409 0.00024 0.00000 0.09003 0.09050 6.22458 R25 5.89345 -0.00073 0.00000 -0.05629 -0.05689 5.83655 R26 4.74961 -0.00449 0.00000 -0.04175 -0.04193 4.70768 R27 2.69622 0.00055 0.00000 0.00079 0.00068 2.69691 R28 2.68491 0.00074 0.00000 -0.00004 -0.00050 2.68441 R29 6.59315 0.00049 0.00000 -0.04852 -0.04820 6.54495 R30 5.36580 -0.00356 0.00000 -0.01983 -0.01989 5.34592 A1 2.10396 0.00020 0.00000 0.00430 0.00455 2.10850 A2 2.11522 0.00006 0.00000 0.00081 0.00069 2.11590 A3 2.06379 -0.00025 0.00000 -0.00508 -0.00520 2.05859 A4 2.10200 -0.00064 0.00000 -0.00612 -0.00543 2.09657 A5 2.12114 0.00047 0.00000 0.00448 0.00412 2.12526 A6 2.05949 0.00016 0.00000 0.00152 0.00117 2.06066 A7 2.07754 0.00051 0.00000 0.00097 -0.00066 2.07688 A8 2.05028 -0.00035 0.00000 -0.00074 0.00190 2.05218 A9 2.90247 -0.00045 0.00000 -0.02447 -0.02409 2.87838 A10 2.14610 -0.00020 0.00000 -0.00077 -0.00159 2.14451 A11 2.06781 0.00042 0.00000 0.00387 0.00479 2.07260 A12 2.16249 -0.00046 0.00000 -0.00960 -0.00997 2.15252 A13 2.04691 0.00002 0.00000 0.00442 0.00378 2.05068 A14 2.77980 -0.00044 0.00000 0.00922 0.00740 2.78720 A15 2.10495 -0.00070 0.00000 -0.00695 -0.00698 2.09797 A16 2.05978 0.00020 0.00000 0.00140 0.00140 2.06118 A17 2.11727 0.00049 0.00000 0.00557 0.00562 2.12289 A18 2.10669 0.00017 0.00000 0.00367 0.00343 2.11012 A19 2.06312 -0.00026 0.00000 -0.00478 -0.00465 2.05846 A20 2.11306 0.00009 0.00000 0.00119 0.00131 2.11437 A21 1.92936 0.00055 0.00000 0.00704 0.00633 1.93569 A22 2.14574 0.00044 0.00000 0.00915 0.00931 2.15505 A23 2.06571 -0.00011 0.00000 -0.00037 -0.00021 2.06550 A24 2.02751 -0.00083 0.00000 -0.01668 -0.01706 2.01045 A25 2.04449 -0.00031 0.00000 0.00767 0.00836 2.05286 A26 2.11214 0.00031 0.00000 0.01505 0.01434 2.12648 A27 2.02107 -0.00076 0.00000 -0.00948 -0.00973 2.01134 A28 1.34349 -0.00208 0.00000 -0.04124 -0.04176 1.30174 A29 0.72478 0.00035 0.00000 0.01488 0.01550 0.74028 A30 0.86058 0.00044 0.00000 0.01089 0.01108 0.87166 A31 1.15211 0.00058 0.00000 0.01160 0.01177 1.16388 A32 0.67983 -0.00015 0.00000 0.00819 0.00861 0.68844 A33 1.07013 0.00048 0.00000 0.00575 0.00600 1.07613 A34 2.24484 0.00094 0.00000 0.02497 0.02486 2.26971 A35 1.81734 -0.00091 0.00000 -0.03192 -0.03237 1.78497 A36 1.07120 0.00045 0.00000 0.01080 0.01125 1.08245 A37 0.86228 0.00031 0.00000 0.01052 0.01096 0.87323 A38 0.71177 0.00008 0.00000 0.00175 0.00198 0.71375 A39 1.11948 0.00035 0.00000 0.01813 0.01853 1.13801 A40 0.74389 0.00051 0.00000 0.00849 0.00866 0.75255 A41 2.21960 0.00096 0.00000 0.02550 0.02528 2.24488 A42 1.81455 -0.00091 0.00000 -0.02910 -0.02941 1.78514 A43 1.36186 -0.00003 0.00000 -0.00480 -0.00529 1.35657 A44 1.73467 -0.00003 0.00000 -0.00684 -0.00816 1.72651 A45 0.62712 -0.00023 0.00000 0.00340 0.00344 0.63056 A46 1.27712 -0.00069 0.00000 -0.02749 -0.02780 1.24932 A47 2.24620 0.00011 0.00000 0.00483 0.00470 2.25090 A48 1.25646 0.00018 0.00000 0.00803 0.00787 1.26433 A49 1.57382 0.00042 0.00000 0.01332 0.01272 1.58655 A50 1.35719 -0.00012 0.00000 -0.00868 -0.00887 1.34833 A51 2.03649 0.00039 0.00000 0.00126 0.00100 2.03749 A52 1.88056 -0.00041 0.00000 -0.01232 -0.01249 1.86808 A53 1.54035 0.00030 0.00000 0.01958 0.01903 1.55938 A54 1.95952 0.00034 0.00000 0.00514 0.00481 1.96433 A55 1.89553 -0.00028 0.00000 -0.00552 -0.00540 1.89013 A56 1.80472 0.00091 0.00000 0.03427 0.03310 1.83782 A57 0.68345 0.00003 0.00000 -0.00726 -0.00738 0.67607 A58 2.00964 -0.00057 0.00000 -0.01767 -0.01768 1.99196 A59 1.69271 -0.00030 0.00000 -0.00470 -0.00565 1.68706 A60 2.11286 -0.00053 0.00000 -0.02281 -0.02318 2.08969 A61 2.29095 0.00038 0.00000 0.00704 0.00650 2.29745 A62 2.20702 -0.00010 0.00000 0.00471 0.00514 2.21215 A63 1.28748 -0.00219 0.00000 -0.03904 -0.03941 1.24807 A64 1.79211 0.00017 0.00000 0.02343 0.02286 1.81497 A65 1.08852 -0.00093 0.00000 -0.02671 -0.02700 1.06152 A66 1.54322 0.00026 0.00000 0.02068 0.01917 1.56238 D1 -0.04644 -0.00035 0.00000 -0.00802 -0.00822 -0.05466 D2 3.13174 -0.00024 0.00000 -0.00405 -0.00377 3.12797 D3 3.07222 -0.00025 0.00000 -0.00625 -0.00661 3.06561 D4 -0.03278 -0.00014 0.00000 -0.00228 -0.00216 -0.03494 D5 0.01692 0.00007 0.00000 -0.00228 -0.00277 0.01414 D6 3.13192 0.00013 0.00000 0.00104 0.00096 3.13289 D7 -3.10241 -0.00002 0.00000 -0.00407 -0.00440 -3.10681 D8 0.01260 0.00004 0.00000 -0.00075 -0.00067 0.01193 D9 0.00732 0.00021 0.00000 0.01312 0.01419 0.02151 D10 -2.99280 0.00048 0.00000 0.01730 0.01698 -2.97581 D11 2.78258 -0.00126 0.00000 -0.08037 -0.07934 2.70323 D12 3.11360 0.00011 0.00000 0.00935 0.00997 3.12357 D13 0.11348 0.00038 0.00000 0.01353 0.01276 0.12624 D14 -0.39433 -0.00135 0.00000 -0.08414 -0.08357 -0.47790 D15 0.05899 0.00023 0.00000 -0.00791 -0.00924 0.04975 D16 -2.96202 0.00038 0.00000 0.00489 0.00383 -2.95819 D17 3.05092 -0.00006 0.00000 -0.01232 -0.01188 3.03904 D18 0.02991 0.00008 0.00000 0.00049 0.00118 0.03109 D19 1.88863 0.00133 0.00000 0.04859 0.05024 1.93886 D20 -0.92549 0.00332 0.00000 0.08012 0.08109 -0.84440 D21 -1.10550 0.00155 0.00000 0.05279 0.05305 -1.05244 D22 2.36358 0.00354 0.00000 0.08432 0.08390 2.44748 D23 1.14164 0.00221 0.00000 0.12170 0.12124 1.26288 D24 -2.97831 0.00067 0.00000 0.06257 0.06228 -2.91603 D25 -2.68902 0.00005 0.00000 0.04649 0.04635 -2.64267 D26 0.14829 0.00278 0.00000 0.13145 0.13142 0.27972 D27 2.83289 0.00024 0.00000 0.05897 0.05898 2.89187 D28 1.78126 0.00062 0.00000 0.06781 0.06735 1.84861 D29 -1.18825 0.00108 0.00000 0.08234 0.08215 -1.10609 D30 -0.08908 -0.00047 0.00000 -0.00186 -0.00120 -0.09028 D31 3.10411 -0.00033 0.00000 -0.00243 -0.00222 3.10189 D32 2.93994 -0.00065 0.00000 -0.01479 -0.01447 2.92547 D33 -0.15006 -0.00050 0.00000 -0.01537 -0.01549 -0.16555 D34 -2.80873 0.00122 0.00000 0.07459 0.07589 -2.73285 D35 0.38445 0.00136 0.00000 0.07402 0.07487 0.45932 D36 -2.40247 -0.00339 0.00000 -0.05925 -0.05858 -2.46105 D37 1.23641 -0.00151 0.00000 -0.08555 -0.08554 1.15088 D38 0.85838 -0.00327 0.00000 -0.04657 -0.04574 0.81263 D39 -1.78593 -0.00139 0.00000 -0.07287 -0.07270 -1.85863 D40 -2.93648 -0.00070 0.00000 -0.03574 -0.03581 -2.97229 D41 2.90734 -0.00099 0.00000 -0.04608 -0.04624 2.86111 D42 -0.20455 -0.00305 0.00000 -0.11735 -0.11753 -0.32208 D43 2.64012 -0.00028 0.00000 -0.03353 -0.03354 2.60658 D44 -1.25941 -0.00268 0.00000 -0.09833 -0.09816 -1.35757 D45 -1.71259 -0.00096 0.00000 -0.05719 -0.05678 -1.76938 D46 1.13461 -0.00123 0.00000 -0.05463 -0.05454 1.08007 D47 0.05201 0.00034 0.00000 0.00723 0.00743 0.05944 D48 -3.06223 0.00028 0.00000 0.00389 0.00366 -3.05857 D49 3.14029 0.00018 0.00000 0.00768 0.00835 -3.13455 D50 0.02605 0.00013 0.00000 0.00435 0.00458 0.03062 D51 1.74293 0.00000 0.00000 0.01796 0.01750 1.76042 D52 -1.71953 -0.00182 0.00000 -0.01024 -0.00973 -1.72926 D53 -1.35267 -0.00110 0.00000 -0.04897 -0.04866 -1.40132 D54 -1.78296 -0.00039 0.00000 0.00329 0.00407 -1.77889 D55 1.66413 0.00123 0.00000 0.02811 0.02777 1.69190 D56 1.80813 0.00002 0.00000 -0.03316 -0.03288 1.77525 D57 -1.80482 -0.00146 0.00000 -0.00151 -0.00119 -1.80600 D58 -1.99353 -0.00044 0.00000 0.02831 0.02941 -1.96412 D59 1.63907 0.00130 0.00000 -0.00215 -0.00163 1.63744 D60 -0.47781 0.00202 0.00000 0.06562 0.06588 -0.41193 D61 -1.27428 0.00070 0.00000 0.02673 0.02708 -1.24720 D62 -1.80702 -0.00095 0.00000 -0.03534 -0.03431 -1.84133 D63 0.47472 -0.00216 0.00000 -0.06492 -0.06459 0.41013 D64 1.36850 0.00115 0.00000 0.04857 0.04852 1.41702 Item Value Threshold Converged? Maximum Force 0.005840 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.184635 0.001800 NO RMS Displacement 0.034985 0.001200 NO Predicted change in Energy=-6.886647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.292449 0.707985 0.142685 2 6 0 2.137441 1.427307 0.109801 3 6 0 0.856201 0.746374 0.027367 4 6 0 0.830833 -0.688590 0.008607 5 6 0 2.083563 -1.410796 0.135884 6 6 0 3.264356 -0.734078 0.164321 7 1 0 -0.837077 1.498018 -1.121755 8 1 0 4.264566 1.199652 0.133631 9 1 0 2.140125 2.515483 0.105729 10 6 0 -0.276983 1.527384 -0.207088 11 6 0 -0.319288 -1.434491 -0.280879 12 1 0 2.048250 -2.498591 0.158268 13 1 0 4.216734 -1.263055 0.182069 14 1 0 -0.489279 -2.340535 0.292809 15 16 0 -2.265647 -0.053621 0.210271 16 1 0 -0.421958 2.417455 0.394283 17 1 0 -0.780025 -1.414125 -1.255338 18 8 0 -3.257519 -0.121937 -0.813572 19 8 0 -2.488825 -0.080226 1.612905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361084 0.000000 3 C 2.439278 1.453286 0.000000 4 C 2.833364 2.488872 1.435311 0.000000 5 C 2.439402 2.838734 2.484266 1.451590 0.000000 6 C 1.442499 2.438133 2.830142 2.438923 1.361259 7 H 4.390438 3.220169 2.180055 2.973365 4.309640 8 H 1.089417 2.139406 3.440016 3.920665 3.401649 9 H 2.143890 1.088187 2.187316 3.462624 3.926802 10 C 3.678940 2.437186 1.396084 2.486830 3.784535 11 C 4.220693 3.791837 2.496589 1.401052 2.438841 12 H 3.439536 3.927210 3.459468 2.186460 1.088599 13 H 2.177350 3.400990 3.918536 3.438666 2.138780 14 H 4.859782 4.596714 3.377837 2.133632 2.740175 15 S 5.610441 4.646550 3.227906 3.167340 4.556653 16 H 4.096634 2.758957 2.135610 3.371313 4.582566 17 H 4.800298 4.295224 2.998387 2.172285 3.183654 18 O 6.671228 5.688441 4.287637 4.208527 5.575821 19 O 6.017138 5.092574 3.792940 3.736844 4.985854 6 7 8 9 10 6 C 0.000000 7 H 4.843346 0.000000 8 H 2.177309 5.262298 0.000000 9 H 3.439037 3.377231 2.499087 0.000000 10 C 4.218203 1.072932 4.566089 2.629944 0.000000 11 C 3.678489 3.094315 5.303041 4.669097 2.963096 12 H 2.143002 5.092785 4.311574 5.015191 4.663547 13 H 1.089567 5.904616 2.463647 4.312248 5.303912 14 H 4.084971 4.105660 5.929359 5.525366 3.905863 15 S 5.571899 2.494532 6.649831 5.101182 2.574598 16 H 4.855302 1.821004 4.849175 2.580144 1.083924 17 H 4.339921 2.915764 5.848843 5.081496 3.162966 18 O 6.623129 2.928783 7.695814 6.077472 3.460011 19 O 5.968668 3.563354 7.030976 5.516925 3.284666 11 12 13 14 15 11 C 0.000000 12 H 2.632564 0.000000 13 H 4.562807 2.495885 0.000000 14 H 1.085786 2.546004 4.829057 0.000000 15 S 2.436461 4.958860 6.594300 2.896941 0.000000 16 H 3.912016 5.506827 5.925256 4.759548 3.088570 17 H 1.078084 3.342677 5.201593 1.827438 2.491195 18 O 3.261865 5.894416 7.626134 3.716102 1.427141 19 O 3.182348 5.343174 6.957794 3.293908 1.420527 16 17 18 19 16 H 0.000000 17 H 4.186940 0.000000 18 O 3.993473 2.828937 0.000000 19 O 3.463436 3.595288 2.545667 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 -3.316261 0.655668 -0.071589 2 6 0 -2.177125 1.398996 -0.022772 3 6 0 -0.882799 0.744833 0.071215 4 6 0 -0.827370 -0.689347 0.084321 5 6 0 -2.063088 -1.437202 -0.059992 6 6 0 -3.257507 -0.785376 -0.098875 7 1 0 0.781346 1.526926 1.242365 8 1 0 -4.298576 1.126716 -0.071410 9 1 0 -2.202815 2.486846 -0.014228 10 6 0 0.230973 1.548494 0.321601 11 6 0 0.334940 -1.412128 0.383605 12 1 0 -2.004583 -2.523905 -0.086478 13 1 0 -4.198255 -1.334202 -0.129497 14 1 0 0.530386 -2.311875 -0.191883 15 16 0 2.257076 0.011545 -0.079957 16 1 0 0.363820 2.444041 -0.274418 17 1 0 0.784270 -1.386329 1.363249 18 8 0 3.238711 -0.040350 0.954661 19 8 0 2.496364 -0.004221 -1.480096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3605720 0.5491616 0.4950448 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2258844071 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.513124429061E-01 A.U. after 18 cycles Convg = 0.8064D-08 -V/T = 1.0015 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 -0.000251833 -0.000171231 0.000252729 2 6 0.000926429 -0.005753188 0.016269540 3 6 -0.007897217 0.007338776 -0.021175462 4 6 -0.007244739 -0.006174179 -0.018640974 5 6 0.000600854 0.004804486 0.014567613 6 6 0.000074653 0.000340468 0.000314210 7 1 -0.005458290 -0.005708862 0.001774052 8 1 0.000059832 -0.000101911 -0.000149147 9 1 -0.000127689 -0.000032421 -0.000247446 10 6 -0.002918376 -0.004795798 0.004757747 11 6 -0.004825620 0.004272265 0.004916067 12 1 -0.000103982 0.000046544 -0.000209049 13 1 0.000076685 0.000133608 -0.000120613 14 1 0.001382240 -0.002839373 -0.005389588 15 16 0.023965089 -0.000724453 0.005372202 16 1 0.001563289 0.003211258 -0.005191512 17 1 -0.005462688 0.005624542 0.002161575 18 8 0.005514301 0.000577771 -0.000736971 19 8 0.000127064 -0.000048301 0.001475026 ------------------------------------------------------------------- Cartesian Forces: Max 0.023965089 RMS 0.006629380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005026916 RMS 0.001306418 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02868 -0.00113 0.00100 0.00137 0.00286 Eigenvalues --- 0.00314 0.00423 0.00855 0.00855 0.00934 Eigenvalues --- 0.00972 0.01225 0.01355 0.01834 0.01892 Eigenvalues --- 0.02262 0.02471 0.02550 0.02617 0.02625 Eigenvalues --- 0.03937 0.04607 0.04944 0.05368 0.05801 Eigenvalues --- 0.06083 0.08640 0.08754 0.10917 0.11227 Eigenvalues --- 0.11421 0.12255 0.15211 0.18207 0.19201 Eigenvalues --- 0.19895 0.20318 0.21222 0.25901 0.26060 Eigenvalues --- 0.26773 0.28106 0.28644 0.31042 0.38337 Eigenvalues --- 0.39535 0.41949 0.49699 0.51128 0.53849 Eigenvalues --- 0.66774 Eigenvectors required to have negative eigenvalues: R18 R21 R25 R8 R11 1 0.33274 0.31692 0.24894 0.24278 0.22887 D21 R29 D37 D19 D39 1 0.22599 0.21574 -0.20765 0.18932 -0.17766 RFO step: Lambda0=4.273221670D-04 Lambda=-1.39906847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.03973558 RMS(Int)= 0.00337287 Iteration 2 RMS(Cart)= 0.00156912 RMS(Int)= 0.00084618 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00084611 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57208 -0.00003 0.00000 -0.00415 -0.00416 2.56792 R2 2.72593 -0.00005 0.00000 0.00893 0.00824 2.73417 R3 2.05870 0.00001 0.00000 0.00030 0.00030 2.05900 R4 2.74631 -0.00135 0.00000 0.00683 0.00747 2.75378 R5 2.05638 -0.00003 0.00000 -0.00110 -0.00110 2.05528 R6 2.71234 -0.00134 0.00000 0.00187 0.00409 2.71644 R7 2.63822 -0.00174 0.00000 -0.00967 -0.00864 2.62958 R8 6.09986 -0.00498 0.00000 -0.10903 -0.10990 5.98995 R9 2.74311 -0.00080 0.00000 0.00659 0.00663 2.74974 R10 2.64760 -0.00093 0.00000 -0.01366 -0.01298 2.63463 R11 5.98541 -0.00503 0.00000 -0.05991 -0.06148 5.92393 R12 2.57241 0.00033 0.00000 -0.00404 -0.00473 2.56767 R13 2.05715 -0.00005 0.00000 -0.00118 -0.00118 2.05597 R14 2.05898 0.00000 0.00000 0.00015 0.00015 2.05913 R15 2.02755 0.00023 0.00000 0.00142 0.00141 2.02895 R16 4.71398 -0.00367 0.00000 -0.09496 -0.09413 4.61985 R17 5.53460 -0.00345 0.00000 -0.11367 -0.11281 5.42179 R18 4.86528 -0.00349 0.00000 -0.10484 -0.10483 4.76045 R19 2.04832 -0.00030 0.00000 0.00031 0.00105 2.04937 R20 2.05184 -0.00038 0.00000 -0.00087 0.00022 2.05206 R21 4.60424 -0.00400 0.00000 0.01208 0.01142 4.61566 R22 2.03728 0.00003 0.00000 -0.00078 -0.00083 2.03645 R23 5.47443 -0.00103 0.00000 0.06192 0.06121 5.53564 R24 6.22458 0.00057 0.00000 0.10155 0.10194 6.32652 R25 5.83655 -0.00069 0.00000 -0.06141 -0.06194 5.77462 R26 4.70768 -0.00394 0.00000 -0.04482 -0.04458 4.66310 R27 2.69691 0.00022 0.00000 0.00020 0.00007 2.69698 R28 2.68441 0.00074 0.00000 0.00003 -0.00054 2.68387 R29 6.54495 0.00064 0.00000 -0.03755 -0.03716 6.50778 R30 5.34592 -0.00337 0.00000 -0.02550 -0.02562 5.32029 A1 2.10850 0.00000 0.00000 0.00457 0.00482 2.11332 A2 2.11590 0.00012 0.00000 0.00109 0.00096 2.11686 A3 2.05859 -0.00012 0.00000 -0.00560 -0.00572 2.05287 A4 2.09657 -0.00044 0.00000 -0.00799 -0.00652 2.09005 A5 2.12526 0.00038 0.00000 0.00554 0.00478 2.13004 A6 2.06066 0.00006 0.00000 0.00234 0.00160 2.06226 A7 2.07688 0.00067 0.00000 0.00312 0.00033 2.07721 A8 2.05218 -0.00054 0.00000 -0.00110 0.00321 2.05539 A9 2.87838 -0.00080 0.00000 -0.03297 -0.03290 2.84548 A10 2.14451 -0.00015 0.00000 -0.00176 -0.00301 2.14150 A11 2.07260 0.00033 0.00000 0.00372 0.00476 2.07736 A12 2.15252 -0.00026 0.00000 -0.00931 -0.00986 2.14266 A13 2.05068 -0.00007 0.00000 0.00463 0.00414 2.05482 A14 2.78720 -0.00061 0.00000 0.00286 0.00003 2.78723 A15 2.09797 -0.00055 0.00000 -0.00798 -0.00761 2.09036 A16 2.06118 0.00013 0.00000 0.00172 0.00150 2.06269 A17 2.12289 0.00041 0.00000 0.00637 0.00623 2.12912 A18 2.11012 -0.00004 0.00000 0.00422 0.00374 2.11387 A19 2.05846 -0.00013 0.00000 -0.00547 -0.00524 2.05323 A20 2.11437 0.00018 0.00000 0.00137 0.00160 2.11597 A21 1.93569 0.00022 0.00000 -0.00094 -0.00194 1.93376 A22 2.15505 0.00040 0.00000 0.00884 0.00910 2.16414 A23 2.06550 -0.00013 0.00000 0.00035 0.00071 2.06621 A24 2.01045 -0.00065 0.00000 -0.01611 -0.01654 1.99391 A25 2.05286 -0.00018 0.00000 0.00855 0.00923 2.06208 A26 2.12648 0.00029 0.00000 0.01538 0.01468 2.14116 A27 2.01134 -0.00066 0.00000 -0.01086 -0.01111 2.00023 A28 1.30174 -0.00191 0.00000 -0.04478 -0.04519 1.25655 A29 0.74028 0.00051 0.00000 0.01617 0.01687 0.75715 A30 0.87166 0.00034 0.00000 0.01066 0.01102 0.88268 A31 1.16388 0.00044 0.00000 0.01098 0.01132 1.17521 A32 0.68844 0.00004 0.00000 0.00931 0.00985 0.69829 A33 1.07613 0.00040 0.00000 0.00560 0.00602 1.08215 A34 2.26971 0.00081 0.00000 0.02113 0.02090 2.29061 A35 1.78497 -0.00080 0.00000 -0.03111 -0.03158 1.75339 A36 1.08245 0.00035 0.00000 0.00932 0.00988 1.09233 A37 0.87323 0.00020 0.00000 0.01056 0.01119 0.88442 A38 0.71375 0.00022 0.00000 0.00191 0.00219 0.71594 A39 1.13801 0.00025 0.00000 0.01862 0.01924 1.15725 A40 0.75255 0.00063 0.00000 0.00960 0.00982 0.76237 A41 2.24488 0.00088 0.00000 0.02370 0.02342 2.26831 A42 1.78514 -0.00080 0.00000 -0.02868 -0.02896 1.75618 A43 1.35657 -0.00009 0.00000 -0.01041 -0.01109 1.34547 A44 1.72651 -0.00016 0.00000 -0.01472 -0.01635 1.71016 A45 0.63056 -0.00008 0.00000 0.00426 0.00435 0.63491 A46 1.24932 -0.00077 0.00000 -0.03442 -0.03480 1.21452 A47 2.25090 0.00030 0.00000 0.01084 0.01065 2.26155 A48 1.26433 0.00019 0.00000 0.00599 0.00575 1.27008 A49 1.58655 0.00038 0.00000 0.01079 0.01001 1.59655 A50 1.34833 -0.00017 0.00000 -0.01261 -0.01290 1.33543 A51 2.03749 0.00015 0.00000 -0.00677 -0.00719 2.03030 A52 1.86808 -0.00022 0.00000 -0.00702 -0.00707 1.86101 A53 1.55938 0.00032 0.00000 0.01792 0.01727 1.57665 A54 1.96433 0.00022 0.00000 0.00358 0.00310 1.96743 A55 1.89013 -0.00015 0.00000 -0.00348 -0.00320 1.88693 A56 1.83782 0.00082 0.00000 0.03238 0.03086 1.86868 A57 0.67607 0.00000 0.00000 -0.00855 -0.00870 0.66738 A58 1.99196 -0.00055 0.00000 -0.01768 -0.01775 1.97421 A59 1.68706 -0.00030 0.00000 -0.00932 -0.01036 1.67670 A60 2.08969 -0.00063 0.00000 -0.03135 -0.03175 2.05793 A61 2.29745 0.00042 0.00000 0.00765 0.00719 2.30464 A62 2.21215 -0.00007 0.00000 0.00704 0.00752 2.21967 A63 1.24807 -0.00183 0.00000 -0.03608 -0.03638 1.21169 A64 1.81497 0.00006 0.00000 0.02474 0.02408 1.83905 A65 1.06152 -0.00084 0.00000 -0.03000 -0.03033 1.03119 A66 1.56238 0.00013 0.00000 0.01479 0.01299 1.57538 D1 -0.05466 -0.00034 0.00000 -0.00926 -0.00964 -0.06430 D2 3.12797 -0.00027 0.00000 -0.00623 -0.00604 3.12193 D3 3.06561 -0.00022 0.00000 -0.00567 -0.00614 3.05948 D4 -0.03494 -0.00014 0.00000 -0.00264 -0.00254 -0.03748 D5 0.01414 0.00003 0.00000 -0.00392 -0.00449 0.00965 D6 3.13289 0.00014 0.00000 0.00159 0.00160 3.13448 D7 -3.10681 -0.00010 0.00000 -0.00747 -0.00795 -3.11476 D8 0.01193 0.00001 0.00000 -0.00195 -0.00186 0.01008 D9 0.02151 0.00031 0.00000 0.01768 0.01903 0.04054 D10 -2.97581 0.00042 0.00000 0.01594 0.01524 -2.96057 D11 2.70323 -0.00141 0.00000 -0.10556 -0.10426 2.59898 D12 3.12357 0.00024 0.00000 0.01485 0.01566 3.13922 D13 0.12624 0.00036 0.00000 0.01311 0.01187 0.13811 D14 -0.47790 -0.00147 0.00000 -0.10839 -0.10763 -0.58553 D15 0.04975 0.00007 0.00000 -0.01306 -0.01461 0.03514 D16 -2.95819 0.00015 0.00000 -0.00480 -0.00660 -2.96479 D17 3.03904 -0.00008 0.00000 -0.01113 -0.01007 3.02897 D18 0.03109 0.00000 0.00000 -0.00287 -0.00206 0.02903 D19 1.93886 0.00153 0.00000 0.05960 0.06201 2.00087 D20 -0.84440 0.00293 0.00000 0.08586 0.08717 -0.75723 D21 -1.05244 0.00158 0.00000 0.05735 0.05775 -0.99470 D22 2.44748 0.00298 0.00000 0.08361 0.08291 2.53038 D23 1.26288 0.00235 0.00000 0.15285 0.15220 1.41508 D24 -2.91603 0.00073 0.00000 0.08488 0.08424 -2.83179 D25 -2.64267 0.00019 0.00000 0.06804 0.06761 -2.57507 D26 0.27972 0.00287 0.00000 0.16235 0.16211 0.44183 D27 2.89187 0.00035 0.00000 0.08167 0.08147 2.97334 D28 1.84861 0.00079 0.00000 0.08851 0.08773 1.93633 D29 -1.10609 0.00119 0.00000 0.10580 0.10551 -1.00059 D30 -0.09028 -0.00036 0.00000 0.00058 0.00118 -0.08910 D31 3.10189 -0.00031 0.00000 -0.00202 -0.00194 3.09995 D32 2.92547 -0.00045 0.00000 -0.00827 -0.00751 2.91796 D33 -0.16555 -0.00040 0.00000 -0.01087 -0.01063 -0.17618 D34 -2.73285 0.00145 0.00000 0.10193 0.10344 -2.62940 D35 0.45932 0.00150 0.00000 0.09933 0.10032 0.55964 D36 -2.46105 -0.00309 0.00000 -0.06447 -0.06364 -2.52468 D37 1.15088 -0.00162 0.00000 -0.09271 -0.09276 1.05812 D38 0.81263 -0.00305 0.00000 -0.05626 -0.05579 0.75684 D39 -1.85863 -0.00157 0.00000 -0.08450 -0.08491 -1.94354 D40 -2.97229 -0.00062 0.00000 -0.05148 -0.05137 -3.02366 D41 2.86111 -0.00095 0.00000 -0.06248 -0.06233 2.79877 D42 -0.32208 -0.00315 0.00000 -0.14314 -0.14325 -0.46533 D43 2.60658 -0.00044 0.00000 -0.05034 -0.05014 2.55645 D44 -1.35757 -0.00259 0.00000 -0.12137 -0.12108 -1.47865 D45 -1.76938 -0.00127 0.00000 -0.08324 -0.08272 -1.85210 D46 1.08007 -0.00132 0.00000 -0.07702 -0.07671 1.00336 D47 0.05944 0.00031 0.00000 0.00824 0.00863 0.06807 D48 -3.05857 0.00021 0.00000 0.00263 0.00241 -3.05616 D49 -3.13455 0.00025 0.00000 0.01077 0.01172 -3.12284 D50 0.03062 0.00015 0.00000 0.00517 0.00549 0.03612 D51 1.76042 -0.00007 0.00000 0.02018 0.01949 1.77991 D52 -1.72926 -0.00134 0.00000 -0.00245 -0.00177 -1.73103 D53 -1.40132 -0.00115 0.00000 -0.05444 -0.05392 -1.45524 D54 -1.77889 0.00006 0.00000 0.01346 0.01450 -1.76439 D55 1.69190 0.00115 0.00000 0.03283 0.03244 1.72434 D56 1.77525 -0.00019 0.00000 -0.03316 -0.03313 1.74212 D57 -1.80600 -0.00133 0.00000 -0.00012 0.00010 -1.80590 D58 -1.96412 -0.00008 0.00000 0.03519 0.03650 -1.92762 D59 1.63744 0.00125 0.00000 0.00291 0.00351 1.64096 D60 -0.41193 0.00184 0.00000 0.07080 0.07094 -0.34099 D61 -1.24720 0.00077 0.00000 0.03349 0.03396 -1.21324 D62 -1.84133 -0.00088 0.00000 -0.03433 -0.03318 -1.87451 D63 0.41013 -0.00196 0.00000 -0.06913 -0.06866 0.34147 D64 1.41702 0.00124 0.00000 0.05387 0.05375 1.47077 Item Value Threshold Converged? Maximum Force 0.005027 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.211280 0.001800 NO RMS Displacement 0.040145 0.001200 NO Predicted change in Energy=-7.266358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.273154 0.712210 0.172055 2 6 0 2.119020 1.428233 0.129066 3 6 0 0.842303 0.735645 0.011352 4 6 0 0.827816 -0.701649 -0.006414 5 6 0 2.083712 -1.422163 0.138142 6 6 0 3.254769 -0.734498 0.182347 7 1 0 -0.863681 1.435316 -1.154800 8 1 0 4.244782 1.205145 0.183397 9 1 0 2.113983 2.515785 0.138853 10 6 0 -0.289266 1.502109 -0.250163 11 6 0 -0.311914 -1.440919 -0.319859 12 1 0 2.052497 -2.509415 0.162462 13 1 0 4.213239 -1.252055 0.210602 14 1 0 -0.472921 -2.379829 0.201403 15 16 0 -2.223831 -0.031866 0.250203 16 1 0 -0.417947 2.432880 0.291318 17 1 0 -0.811193 -1.364884 -1.271832 18 8 0 -3.259586 -0.084891 -0.730225 19 8 0 -2.377020 -0.045540 1.662092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358884 0.000000 3 C 2.436271 1.457238 0.000000 4 C 2.830287 2.494386 1.437477 0.000000 5 C 2.443659 2.850629 2.492650 1.455098 0.000000 6 C 1.446861 2.443394 2.830292 2.434504 1.358754 7 H 4.404183 3.247285 2.181703 2.957460 4.303952 8 H 1.089575 2.138126 3.439025 3.917594 3.402207 9 H 2.144216 1.087607 2.191421 3.468026 3.938064 10 C 3.673289 2.439081 1.391512 2.482707 3.785917 11 C 4.210778 3.787216 2.485829 1.394185 2.439086 12 H 3.445136 3.938352 3.466673 2.190064 1.087973 13 H 2.177977 3.402404 3.918401 3.436733 2.137539 14 H 4.857432 4.607030 3.387051 2.133400 2.730842 15 S 5.547666 4.583330 3.169747 3.134806 4.527737 16 H 4.074206 2.733467 2.132420 3.386124 4.598164 17 H 4.804271 4.283710 2.965271 2.174285 3.220525 18 O 6.642754 5.653082 4.248377 4.196565 5.576127 19 O 5.892272 4.973586 3.701247 3.672243 4.910768 6 7 8 9 10 6 C 0.000000 7 H 4.843313 0.000000 8 H 2.177691 5.285843 0.000000 9 H 3.444942 3.421613 2.502012 0.000000 10 C 4.213035 1.073676 4.564401 2.637135 0.000000 11 C 3.670486 3.045373 5.293240 4.663786 2.943940 12 H 2.143872 5.079387 4.313294 5.025632 4.663308 13 H 1.089646 5.904354 2.457553 4.313774 5.298139 14 H 4.074697 4.067838 5.925291 5.537420 3.912427 15 S 5.523889 2.444722 6.586168 5.031854 2.519124 16 H 4.851082 1.812476 4.822864 2.537871 1.084479 17 H 4.363951 2.803136 5.855392 5.060265 3.088019 18 O 6.609963 2.869086 7.669057 6.032749 3.401739 19 O 5.863563 3.523920 6.899204 5.389783 3.226555 11 12 13 14 15 11 C 0.000000 12 H 2.639082 0.000000 13 H 4.560051 2.500416 0.000000 14 H 1.085905 2.529040 4.819964 0.000000 15 S 2.442504 4.942967 6.551816 2.929334 0.000000 16 H 3.923149 5.526841 5.918880 4.813863 3.055795 17 H 1.077642 3.401157 5.239776 1.820703 2.467605 18 O 3.270472 5.907067 7.621716 3.728294 1.427179 19 O 3.184318 5.285848 6.855219 3.347853 1.420241 16 17 18 19 16 H 0.000000 17 H 4.125663 0.000000 18 O 3.931620 2.815378 0.000000 19 O 3.443771 3.577765 2.550226 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 -3.279040 0.682248 -0.092937 2 6 0 -2.134972 1.412475 -0.026291 3 6 0 -0.851274 0.735109 0.103456 4 6 0 -0.818525 -0.701988 0.107756 5 6 0 -2.062806 -1.437017 -0.061969 6 6 0 -3.241866 -0.763939 -0.116723 7 1 0 0.828490 1.445125 1.300996 8 1 0 -4.256673 1.162844 -0.113773 9 1 0 -2.143811 2.500046 -0.025656 10 6 0 0.266419 1.513362 0.388746 11 6 0 0.325981 -1.429675 0.430761 12 1 0 -2.017233 -2.523496 -0.096175 13 1 0 -4.193076 -1.293375 -0.163892 14 1 0 0.506604 -2.361356 -0.097004 15 16 0 2.227633 0.009099 -0.097894 16 1 0 0.390920 2.450907 -0.141919 17 1 0 0.810404 -1.356521 1.390602 18 8 0 3.249683 -0.040226 0.897003 19 8 0 2.401410 0.011076 -1.507462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3506354 0.5594613 0.5040529 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0858604981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.441233576886E-01 A.U. after 18 cycles Convg = 0.4996D-08 -V/T = 1.0013 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 0.000494830 -0.000974804 0.000310953 2 6 -0.000363610 -0.007320080 0.015164901 3 6 -0.006343261 0.008466063 -0.020022933 4 6 -0.006219858 -0.007044277 -0.018766295 5 6 -0.000383789 0.006228806 0.014477533 6 6 0.000974106 0.001233249 0.000577163 7 1 -0.004460311 -0.005084898 0.000979415 8 1 0.000055944 -0.000045512 -0.000057146 9 1 -0.000143451 0.000000473 -0.000272643 10 6 -0.002077071 -0.002720426 0.003888696 11 6 -0.004478231 0.002437116 0.004666442 12 1 -0.000096432 0.000014177 -0.000365275 13 1 0.000084313 0.000095432 -0.000106689 14 1 0.001395978 -0.002364716 -0.005108397 15 16 0.020450038 -0.001279224 0.006256715 16 1 0.001053327 0.002583968 -0.004419453 17 1 -0.004905791 0.005191958 0.001894781 18 8 0.005309396 0.000622896 -0.000789677 19 8 -0.000346126 -0.000040200 0.001691908 ------------------------------------------------------------------- Cartesian Forces: Max 0.020450038 RMS 0.006237930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004328057 RMS 0.001207904 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02837 -0.00139 0.00098 0.00115 0.00287 Eigenvalues --- 0.00311 0.00464 0.00851 0.00856 0.00927 Eigenvalues --- 0.00972 0.01224 0.01356 0.01844 0.01891 Eigenvalues --- 0.02262 0.02429 0.02518 0.02615 0.02625 Eigenvalues --- 0.03919 0.04506 0.04623 0.05043 0.05455 Eigenvalues --- 0.05914 0.08363 0.08702 0.10917 0.11191 Eigenvalues --- 0.11420 0.11650 0.15203 0.18092 0.19061 Eigenvalues --- 0.19742 0.20180 0.21130 0.25774 0.26048 Eigenvalues --- 0.26751 0.28104 0.28619 0.30765 0.38010 Eigenvalues --- 0.39410 0.41669 0.49575 0.50869 0.53819 Eigenvalues --- 0.66744 Eigenvectors required to have negative eigenvalues: R18 R21 R25 R8 R11 1 0.34157 0.31360 0.25314 0.25109 0.23321 D21 R29 D37 D19 D39 1 0.22469 0.22060 -0.20396 0.18503 -0.17307 RFO step: Lambda0=3.774081148D-04 Lambda=-1.26669365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.04788463 RMS(Int)= 0.00526945 Iteration 2 RMS(Cart)= 0.00244109 RMS(Int)= 0.00134802 Iteration 3 RMS(Cart)= 0.00002429 RMS(Int)= 0.00134783 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00134783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56792 0.00072 0.00000 -0.00058 -0.00124 2.56668 R2 2.73417 -0.00062 0.00000 0.00657 0.00453 2.73870 R3 2.05900 0.00003 0.00000 0.00025 0.00025 2.05925 R4 2.75378 -0.00238 0.00000 0.00312 0.00448 2.75826 R5 2.05528 0.00000 0.00000 -0.00127 -0.00127 2.05401 R6 2.71644 -0.00193 0.00000 0.00290 0.00753 2.72397 R7 2.62958 -0.00099 0.00000 -0.00957 -0.00856 2.62102 R8 5.98995 -0.00421 0.00000 -0.11181 -0.11363 5.87633 R9 2.74974 -0.00153 0.00000 0.00378 0.00442 2.75415 R10 2.63463 -0.00004 0.00000 -0.01201 -0.01156 2.62307 R11 5.92393 -0.00433 0.00000 -0.07277 -0.07528 5.84865 R12 2.56767 0.00126 0.00000 -0.00026 -0.00173 2.56595 R13 2.05597 -0.00002 0.00000 -0.00148 -0.00148 2.05449 R14 2.05913 0.00003 0.00000 0.00012 0.00012 2.05925 R15 2.02895 0.00046 0.00000 0.00277 0.00258 2.03153 R16 4.61985 -0.00249 0.00000 -0.06792 -0.06652 4.55333 R17 5.42179 -0.00299 0.00000 -0.10569 -0.10454 5.31725 R18 4.76045 -0.00282 0.00000 -0.08741 -0.08726 4.67320 R19 2.04937 0.00000 0.00000 0.00039 0.00117 2.05054 R20 2.05206 -0.00036 0.00000 -0.00030 0.00115 2.05322 R21 4.61566 -0.00347 0.00000 0.00229 0.00173 4.61739 R22 2.03645 0.00014 0.00000 -0.00060 -0.00099 2.03546 R23 5.53564 -0.00094 0.00000 0.05893 0.05803 5.59367 R24 6.32652 0.00081 0.00000 0.11079 0.11113 6.43765 R25 5.77462 -0.00070 0.00000 -0.05676 -0.05721 5.71741 R26 4.66310 -0.00317 0.00000 -0.05228 -0.05112 4.61198 R27 2.69698 -0.00004 0.00000 -0.00062 -0.00076 2.69621 R28 2.68387 0.00071 0.00000 0.00001 -0.00080 2.68306 R29 6.50778 0.00081 0.00000 -0.01131 -0.01075 6.49703 R30 5.32029 -0.00309 0.00000 -0.04157 -0.04164 5.27865 A1 2.11332 -0.00027 0.00000 0.00479 0.00475 2.11807 A2 2.11686 0.00020 0.00000 -0.00005 -0.00005 2.11682 A3 2.05287 0.00007 0.00000 -0.00464 -0.00462 2.04825 A4 2.09005 -0.00021 0.00000 -0.00952 -0.00626 2.08379 A5 2.13004 0.00029 0.00000 0.00520 0.00356 2.13360 A6 2.06226 -0.00008 0.00000 0.00430 0.00265 2.06491 A7 2.07721 0.00080 0.00000 0.00455 -0.00005 2.07716 A8 2.05539 -0.00066 0.00000 0.00102 0.00792 2.06332 A9 2.84548 -0.00118 0.00000 -0.04384 -0.04504 2.80043 A10 2.14150 -0.00012 0.00000 -0.00432 -0.00628 2.13522 A11 2.07736 0.00040 0.00000 0.00414 0.00420 2.08156 A12 2.14266 -0.00015 0.00000 -0.00959 -0.01062 2.13204 A13 2.05482 -0.00023 0.00000 0.00563 0.00680 2.06162 A14 2.78723 -0.00092 0.00000 -0.01231 -0.01649 2.77074 A15 2.09036 -0.00041 0.00000 -0.00931 -0.00739 2.08297 A16 2.06269 0.00006 0.00000 0.00364 0.00265 2.06534 A17 2.12912 0.00036 0.00000 0.00583 0.00492 2.13404 A18 2.11387 -0.00035 0.00000 0.00452 0.00363 2.11750 A19 2.05323 0.00005 0.00000 -0.00466 -0.00423 2.04900 A20 2.11597 0.00030 0.00000 0.00026 0.00069 2.11666 A21 1.93376 -0.00014 0.00000 -0.00733 -0.00877 1.92498 A22 2.16414 0.00036 0.00000 0.00989 0.01029 2.17443 A23 2.06621 -0.00013 0.00000 0.00320 0.00380 2.07001 A24 1.99391 -0.00047 0.00000 -0.01584 -0.01620 1.97772 A25 2.06208 -0.00013 0.00000 0.00731 0.00800 2.07009 A26 2.14116 0.00026 0.00000 0.01686 0.01631 2.15747 A27 2.00023 -0.00050 0.00000 -0.01266 -0.01285 1.98739 A28 1.25655 -0.00166 0.00000 -0.05007 -0.05026 1.20629 A29 0.75715 0.00059 0.00000 0.01735 0.01810 0.77524 A30 0.88268 0.00031 0.00000 0.01148 0.01231 0.89499 A31 1.17521 0.00034 0.00000 0.01171 0.01252 1.18772 A32 0.69829 0.00015 0.00000 0.01010 0.01076 0.70905 A33 1.08215 0.00039 0.00000 0.00673 0.00751 1.08966 A34 2.29061 0.00064 0.00000 0.01677 0.01626 2.30687 A35 1.75339 -0.00064 0.00000 -0.03049 -0.03095 1.72243 A36 1.09233 0.00028 0.00000 0.00763 0.00842 1.10075 A37 0.88442 0.00012 0.00000 0.01129 0.01235 0.89678 A38 0.71594 0.00031 0.00000 0.00255 0.00288 0.71882 A39 1.15725 0.00018 0.00000 0.01959 0.02067 1.17793 A40 0.76237 0.00072 0.00000 0.01230 0.01261 0.77498 A41 2.26831 0.00077 0.00000 0.02153 0.02104 2.28934 A42 1.75618 -0.00066 0.00000 -0.02859 -0.02882 1.72736 A43 1.34547 -0.00017 0.00000 -0.01836 -0.01929 1.32618 A44 1.71016 -0.00031 0.00000 -0.02510 -0.02715 1.68302 A45 0.63491 0.00006 0.00000 0.00402 0.00413 0.63904 A46 1.21452 -0.00085 0.00000 -0.04433 -0.04482 1.16970 A47 2.26155 0.00049 0.00000 0.01788 0.01755 2.27910 A48 1.27008 0.00017 0.00000 0.00324 0.00291 1.27300 A49 1.59655 0.00029 0.00000 0.00786 0.00679 1.60334 A50 1.33543 -0.00021 0.00000 -0.01823 -0.01871 1.31673 A51 2.03030 -0.00008 0.00000 -0.01651 -0.01726 2.01304 A52 1.86101 -0.00001 0.00000 0.00017 0.00036 1.86137 A53 1.57665 0.00032 0.00000 0.01547 0.01462 1.59127 A54 1.96743 0.00008 0.00000 0.00005 -0.00077 1.96666 A55 1.88693 0.00001 0.00000 -0.00001 0.00054 1.88748 A56 1.86868 0.00068 0.00000 0.03016 0.02803 1.89670 A57 0.66738 0.00001 0.00000 -0.00905 -0.00922 0.65816 A58 1.97421 -0.00051 0.00000 -0.01993 -0.02022 1.95399 A59 1.67670 -0.00031 0.00000 -0.01622 -0.01757 1.65913 A60 2.05793 -0.00071 0.00000 -0.04181 -0.04239 2.01555 A61 2.30464 0.00050 0.00000 0.01056 0.01025 2.31488 A62 2.21967 -0.00006 0.00000 0.00989 0.01049 2.23016 A63 1.21169 -0.00140 0.00000 -0.03328 -0.03349 1.17820 A64 1.83905 -0.00012 0.00000 0.02454 0.02363 1.86269 A65 1.03119 -0.00074 0.00000 -0.03509 -0.03547 0.99572 A66 1.57538 -0.00004 0.00000 0.00722 0.00501 1.58038 D1 -0.06430 -0.00035 0.00000 -0.01173 -0.01251 -0.07680 D2 3.12193 -0.00032 0.00000 -0.01099 -0.01122 3.11071 D3 3.05948 -0.00017 0.00000 -0.00481 -0.00538 3.05410 D4 -0.03748 -0.00014 0.00000 -0.00407 -0.00410 -0.04158 D5 0.00965 -0.00001 0.00000 -0.00460 -0.00511 0.00454 D6 3.13448 0.00015 0.00000 0.00313 0.00341 3.13790 D7 -3.11476 -0.00019 0.00000 -0.01131 -0.01201 -3.12676 D8 0.01008 -0.00003 0.00000 -0.00358 -0.00348 0.00659 D9 0.04054 0.00041 0.00000 0.02166 0.02317 0.06371 D10 -2.96057 0.00026 0.00000 0.01246 0.01082 -2.94976 D11 2.59898 -0.00159 0.00000 -0.13991 -0.13841 2.46057 D12 3.13922 0.00040 0.00000 0.02098 0.02197 -3.12199 D13 0.13811 0.00025 0.00000 0.01178 0.00962 0.14773 D14 -0.58553 -0.00161 0.00000 -0.14058 -0.13960 -0.72513 D15 0.03514 -0.00006 0.00000 -0.01560 -0.01695 0.01820 D16 -2.96479 -0.00020 0.00000 -0.01765 -0.02077 -2.98556 D17 3.02897 0.00006 0.00000 -0.00543 -0.00284 3.02614 D18 0.02903 -0.00008 0.00000 -0.00747 -0.00665 0.02238 D19 2.00087 0.00176 0.00000 0.08142 0.08503 2.08591 D20 -0.75723 0.00260 0.00000 0.09343 0.09515 -0.66208 D21 -0.99470 0.00152 0.00000 0.07107 0.07165 -0.92304 D22 2.53038 0.00237 0.00000 0.08309 0.08177 2.61216 D23 1.41508 0.00250 0.00000 0.19222 0.19112 1.60621 D24 -2.83179 0.00079 0.00000 0.11097 0.10967 -2.72212 D25 -2.57507 0.00036 0.00000 0.09329 0.09223 -2.48284 D26 0.44183 0.00290 0.00000 0.20293 0.20227 0.64409 D27 2.97334 0.00048 0.00000 0.10765 0.10699 3.08034 D28 1.93633 0.00094 0.00000 0.11492 0.11340 2.04973 D29 -1.00059 0.00131 0.00000 0.13508 0.13437 -0.86622 D30 -0.08910 -0.00028 0.00000 0.00003 0.00012 -0.08898 D31 3.09995 -0.00032 0.00000 -0.00394 -0.00429 3.09566 D32 2.91796 -0.00015 0.00000 0.00073 0.00237 2.92033 D33 -0.17618 -0.00019 0.00000 -0.00323 -0.00204 -0.17822 D34 -2.62940 0.00170 0.00000 0.14008 0.14139 -2.48802 D35 0.55964 0.00167 0.00000 0.13611 0.13697 0.69662 D36 -2.52468 -0.00270 0.00000 -0.07524 -0.07399 -2.59868 D37 1.05812 -0.00161 0.00000 -0.10222 -0.10240 0.95571 D38 0.75684 -0.00288 0.00000 -0.07716 -0.07759 0.67925 D39 -1.94354 -0.00179 0.00000 -0.10415 -0.10600 -2.04954 D40 -3.02366 -0.00058 0.00000 -0.07628 -0.07572 -3.09938 D41 2.79877 -0.00092 0.00000 -0.08699 -0.08617 2.71260 D42 -0.46533 -0.00317 0.00000 -0.18252 -0.18227 -0.64760 D43 2.55645 -0.00058 0.00000 -0.07475 -0.07391 2.48254 D44 -1.47865 -0.00252 0.00000 -0.15801 -0.15728 -1.63594 D45 -1.85210 -0.00153 0.00000 -0.11964 -0.11859 -1.97069 D46 1.00336 -0.00143 0.00000 -0.11007 -0.10920 0.89416 D47 0.06807 0.00030 0.00000 0.01044 0.01123 0.07930 D48 -3.05616 0.00014 0.00000 0.00248 0.00242 -3.05374 D49 -3.12284 0.00033 0.00000 0.01448 0.01574 -3.10710 D50 0.03612 0.00017 0.00000 0.00652 0.00693 0.04305 D51 1.77991 -0.00010 0.00000 0.01605 0.01484 1.79475 D52 -1.73103 -0.00086 0.00000 0.00795 0.00877 -1.72226 D53 -1.45524 -0.00119 0.00000 -0.06258 -0.06193 -1.51717 D54 -1.76439 0.00048 0.00000 0.02879 0.03021 -1.73417 D55 1.72434 0.00107 0.00000 0.03456 0.03406 1.75840 D56 1.74212 -0.00039 0.00000 -0.03347 -0.03405 1.70806 D57 -1.80590 -0.00122 0.00000 -0.00173 -0.00162 -1.80752 D58 -1.92762 0.00021 0.00000 0.04004 0.04180 -1.88582 D59 1.64096 0.00119 0.00000 0.00962 0.01018 1.65113 D60 -0.34099 0.00158 0.00000 0.07784 0.07776 -0.26323 D61 -1.21324 0.00084 0.00000 0.04347 0.04405 -1.16919 D62 -1.87451 -0.00078 0.00000 -0.03403 -0.03277 -1.90728 D63 0.34147 -0.00171 0.00000 -0.07721 -0.07667 0.26480 D64 1.47077 0.00126 0.00000 0.06141 0.06124 1.53201 Item Value Threshold Converged? Maximum Force 0.004328 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.259682 0.001800 NO RMS Displacement 0.048957 0.001200 NO Predicted change in Energy=-8.273026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.252412 0.714770 0.209427 2 6 0 2.099223 1.429745 0.148213 3 6 0 0.829842 0.728902 -0.018956 4 6 0 0.823924 -0.712456 -0.035386 5 6 0 2.079395 -1.432101 0.137892 6 6 0 3.242260 -0.734449 0.206864 7 1 0 -0.894544 1.366634 -1.198787 8 1 0 4.222820 1.208650 0.252488 9 1 0 2.088229 2.516230 0.177560 10 6 0 -0.299973 1.478848 -0.310189 11 6 0 -0.308122 -1.442835 -0.369683 12 1 0 2.051692 -2.518558 0.166555 13 1 0 4.204972 -1.242757 0.254510 14 1 0 -0.454299 -2.415869 0.091135 15 16 0 -2.171952 -0.014793 0.306428 16 1 0 -0.418148 2.446569 0.166248 17 1 0 -0.854098 -1.309284 -1.288518 18 8 0 -3.256113 -0.049622 -0.620432 19 8 0 -2.239603 -0.018011 1.724627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358227 0.000000 3 C 2.433353 1.459608 0.000000 4 C 2.827448 2.499824 1.441464 0.000000 5 C 2.447477 2.861933 2.501183 1.457436 0.000000 6 C 1.449256 2.448205 2.830575 2.430538 1.357841 7 H 4.427780 3.283448 2.184539 2.937558 4.296968 8 H 1.089708 2.137620 3.437462 3.914845 3.403082 9 H 2.145133 1.086937 2.194697 3.473935 3.948540 10 C 3.670594 2.443089 1.386981 2.477998 3.786263 11 C 4.203336 3.783549 2.476775 1.388070 2.440898 12 H 3.449345 3.948632 3.474670 2.193217 1.087189 13 H 2.177456 3.404077 3.918383 3.434638 2.137177 14 H 4.853308 4.616544 3.398635 2.133420 2.718380 15 S 5.474066 4.511614 3.109617 3.094971 4.484542 16 H 4.058819 2.715035 2.131234 3.400418 4.613307 17 H 4.817059 4.276515 2.932856 2.177683 3.264217 18 O 6.605593 5.608830 4.202725 4.174725 5.563627 19 O 5.744130 4.838026 3.608248 3.600708 4.813638 6 7 8 9 10 6 C 0.000000 7 H 4.848046 0.000000 8 H 2.176973 5.321520 0.000000 9 H 3.449573 3.480350 2.504368 0.000000 10 C 4.208734 1.075041 4.565662 2.649069 0.000000 11 C 3.665983 2.987376 5.286483 4.660060 2.922300 12 H 2.145256 5.063515 4.314309 5.034933 4.662282 13 H 1.089707 5.909826 2.451473 4.314685 5.293444 14 H 4.062649 4.020577 5.919343 5.549551 3.918380 15 S 5.462738 2.409519 6.510978 4.956997 2.472950 16 H 4.849651 1.804588 4.804005 2.507370 1.085100 17 H 4.398495 2.677727 5.872801 5.043929 3.006304 18 O 6.586521 2.813767 7.634113 5.981837 3.342340 19 O 5.733036 3.503253 6.740534 5.248421 3.184844 11 12 13 14 15 11 C 0.000000 12 H 2.648293 0.000000 13 H 4.560445 2.504400 0.000000 14 H 1.086516 2.509228 4.807461 0.000000 15 S 2.443418 4.911983 6.494285 2.960042 0.000000 16 H 3.927695 5.545503 5.915417 4.863153 3.025521 17 H 1.077118 3.467448 5.289570 1.813233 2.440552 18 O 3.270255 5.906588 7.606371 3.735721 1.426775 19 O 3.185416 5.205337 6.722632 3.406659 1.419816 16 17 18 19 16 H 0.000000 17 H 4.051275 0.000000 18 O 3.860555 2.793342 0.000000 19 O 3.438081 3.558940 2.556090 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 -3.236931 0.704102 -0.125509 2 6 0 -2.089342 1.424453 -0.031081 3 6 0 -0.819507 0.728269 0.151412 4 6 0 -0.805584 -0.713122 0.147413 5 6 0 -2.053175 -1.437094 -0.061156 6 6 0 -3.218452 -0.744926 -0.143399 7 1 0 0.877341 1.358456 1.374433 8 1 0 -4.209129 1.193208 -0.180909 9 1 0 -2.084048 2.511291 -0.044715 10 6 0 0.299933 1.480153 0.475821 11 6 0 0.323790 -1.441994 0.493819 12 1 0 -2.018626 -2.522859 -0.104740 13 1 0 -4.177069 -1.257782 -0.217511 14 1 0 0.484732 -2.407490 0.022193 15 16 0 2.192417 0.005837 -0.124493 16 1 0 0.421968 2.455253 0.015681 17 1 0 0.850592 -1.318656 1.425190 18 8 0 3.258102 -0.036344 0.823253 19 8 0 2.288295 0.023362 -1.540960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3312065 0.5718888 0.5154132 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0476028304 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.359307751222E-01 A.U. after 18 cycles Convg = 0.3770D-08 -V/T = 1.0011 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 0.000240703 -0.000286318 0.000475330 2 6 -0.000384211 -0.009188714 0.013461570 3 6 -0.005364417 0.008540297 -0.018232560 4 6 -0.006003284 -0.007296267 -0.018324010 5 6 -0.000138535 0.008206625 0.013754605 6 6 0.000773525 0.000638386 0.000855719 7 1 -0.003196813 -0.004433087 0.000294738 8 1 0.000052651 0.000048628 0.000017363 9 1 -0.000172350 0.000078962 -0.000410522 10 6 -0.001166004 -0.000859650 0.003344192 11 6 -0.003265352 0.000591009 0.004603436 12 1 -0.000096854 -0.000068356 -0.000597539 13 1 0.000091136 0.000010328 -0.000077643 14 1 0.001230619 -0.001567382 -0.004684514 15 16 0.016732512 -0.001348655 0.006829600 16 1 0.000783705 0.001959405 -0.003696614 17 1 -0.004008695 0.004525483 0.001290777 18 8 0.004663992 0.000519855 -0.000919271 19 8 -0.000772326 -0.000070548 0.002015345 ------------------------------------------------------------------- Cartesian Forces: Max 0.018324010 RMS 0.005770310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003880272 RMS 0.001143825 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02809 -0.00168 0.00088 0.00103 0.00290 Eigenvalues --- 0.00307 0.00503 0.00844 0.00859 0.00918 Eigenvalues --- 0.00971 0.01223 0.01346 0.01843 0.01889 Eigenvalues --- 0.02262 0.02332 0.02471 0.02614 0.02624 Eigenvalues --- 0.03695 0.03898 0.04518 0.04887 0.05343 Eigenvalues --- 0.05693 0.08154 0.08561 0.10618 0.10917 Eigenvalues --- 0.11288 0.11420 0.15193 0.17943 0.18888 Eigenvalues --- 0.19570 0.20022 0.21026 0.25581 0.26038 Eigenvalues --- 0.26729 0.28101 0.28581 0.30446 0.37505 Eigenvalues --- 0.39246 0.41319 0.49456 0.50523 0.53787 Eigenvalues --- 0.66710 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R25 R11 1 -0.34569 -0.31143 -0.25603 -0.25514 -0.23657 D21 R29 D37 D19 D39 1 -0.22407 -0.22276 0.20212 -0.18088 0.17029 RFO step: Lambda0=2.412965331D-04 Lambda=-1.17921176D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.05591711 RMS(Int)= 0.00978316 Iteration 2 RMS(Cart)= 0.00542633 RMS(Int)= 0.00252926 Iteration 3 RMS(Cart)= 0.00009675 RMS(Int)= 0.00252822 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00252822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56668 0.00028 0.00000 -0.00337 -0.00607 2.56061 R2 2.73870 -0.00027 0.00000 0.00797 0.00212 2.74082 R3 2.05925 0.00007 0.00000 0.00032 0.00032 2.05957 R4 2.75826 -0.00301 0.00000 0.00353 0.00670 2.76496 R5 2.05401 0.00007 0.00000 -0.00110 -0.00110 2.05291 R6 2.72397 -0.00306 0.00000 -0.00446 0.00585 2.72982 R7 2.62102 -0.00049 0.00000 -0.00939 -0.00957 2.61144 R8 5.87633 -0.00366 0.00000 -0.11778 -0.12136 5.75496 R9 2.75415 -0.00203 0.00000 0.00534 0.00787 2.76202 R10 2.62307 0.00036 0.00000 -0.01097 -0.01175 2.61132 R11 5.84865 -0.00388 0.00000 -0.09140 -0.09548 5.75316 R12 2.56595 0.00095 0.00000 -0.00270 -0.00611 2.55983 R13 2.05449 0.00006 0.00000 -0.00144 -0.00144 2.05304 R14 2.05925 0.00007 0.00000 0.00021 0.00021 2.05946 R15 2.03153 0.00058 0.00000 0.00193 0.00128 2.03281 R16 4.55333 -0.00127 0.00000 -0.03289 -0.03018 4.52315 R17 5.31725 -0.00229 0.00000 -0.09058 -0.08930 5.22795 R18 4.67320 -0.00212 0.00000 -0.06840 -0.06757 4.60563 R19 2.05054 0.00019 0.00000 0.00156 0.00206 2.05260 R20 2.05322 -0.00040 0.00000 -0.00070 0.00051 2.05373 R21 4.61739 -0.00275 0.00000 -0.00877 -0.00861 4.60878 R22 2.03546 0.00036 0.00000 -0.00150 -0.00252 2.03294 R23 5.59367 -0.00094 0.00000 0.04423 0.04348 5.63715 R24 6.43765 0.00096 0.00000 0.11119 0.11153 6.54918 R25 5.71741 -0.00069 0.00000 -0.04354 -0.04376 5.67365 R26 4.61198 -0.00205 0.00000 -0.04063 -0.03783 4.57414 R27 2.69621 -0.00020 0.00000 -0.00082 -0.00094 2.69528 R28 2.68306 0.00073 0.00000 0.00091 -0.00028 2.68278 R29 6.49703 0.00098 0.00000 0.02628 0.02693 6.52396 R30 5.27865 -0.00258 0.00000 -0.05094 -0.05084 5.22782 A1 2.11807 -0.00056 0.00000 0.00424 0.00317 2.12124 A2 2.11682 0.00026 0.00000 0.00087 0.00138 2.11820 A3 2.04825 0.00030 0.00000 -0.00501 -0.00450 2.04375 A4 2.08379 0.00005 0.00000 -0.01005 -0.00224 2.08156 A5 2.13360 0.00021 0.00000 0.00658 0.00269 2.13628 A6 2.06491 -0.00027 0.00000 0.00359 -0.00036 2.06455 A7 2.07716 0.00086 0.00000 0.00564 -0.00245 2.07471 A8 2.06332 -0.00079 0.00000 0.00419 0.01502 2.07834 A9 2.80043 -0.00169 0.00000 -0.06538 -0.06900 2.73143 A10 2.13522 0.00001 0.00000 -0.00631 -0.00901 2.12620 A11 2.08156 0.00047 0.00000 0.00414 0.00035 2.08191 A12 2.13204 0.00011 0.00000 -0.00780 -0.00957 2.12246 A13 2.06162 -0.00051 0.00000 0.00668 0.01235 2.07397 A14 2.77074 -0.00145 0.00000 -0.04050 -0.04655 2.72419 A15 2.08297 -0.00022 0.00000 -0.00977 -0.00322 2.07974 A16 2.06534 -0.00007 0.00000 0.00319 -0.00013 2.06520 A17 2.13404 0.00030 0.00000 0.00681 0.00358 2.13762 A18 2.11750 -0.00065 0.00000 0.00413 0.00228 2.11977 A19 2.04900 0.00028 0.00000 -0.00523 -0.00434 2.04466 A20 2.11666 0.00038 0.00000 0.00119 0.00209 2.11874 A21 1.92498 -0.00048 0.00000 -0.01676 -0.01854 1.90644 A22 2.17443 0.00022 0.00000 0.00989 0.01056 2.18499 A23 2.07001 -0.00002 0.00000 0.00217 0.00254 2.07254 A24 1.97772 -0.00028 0.00000 -0.01134 -0.01147 1.96624 A25 2.07009 0.00005 0.00000 0.00575 0.00615 2.07624 A26 2.15747 0.00016 0.00000 0.01620 0.01610 2.17358 A27 1.98739 -0.00040 0.00000 -0.01229 -0.01231 1.97508 A28 1.20629 -0.00124 0.00000 -0.04690 -0.04659 1.15970 A29 0.77524 0.00060 0.00000 0.01791 0.01840 0.79365 A30 0.89499 0.00015 0.00000 0.01181 0.01357 0.90856 A31 1.18772 0.00013 0.00000 0.01166 0.01336 1.20109 A32 0.70905 0.00024 0.00000 0.00993 0.01036 0.71940 A33 1.08966 0.00027 0.00000 0.00729 0.00864 1.09830 A34 2.30687 0.00041 0.00000 0.00832 0.00731 2.31419 A35 1.72243 -0.00044 0.00000 -0.02271 -0.02295 1.69949 A36 1.10075 0.00009 0.00000 0.00553 0.00675 1.10750 A37 0.89678 -0.00005 0.00000 0.01139 0.01331 0.91008 A38 0.71882 0.00036 0.00000 0.00383 0.00394 0.72276 A39 1.17793 0.00001 0.00000 0.01801 0.01993 1.19785 A40 0.77498 0.00075 0.00000 0.01466 0.01486 0.78984 A41 2.28934 0.00055 0.00000 0.01417 0.01322 2.30256 A42 1.72736 -0.00045 0.00000 -0.02159 -0.02160 1.70576 A43 1.32618 -0.00038 0.00000 -0.02559 -0.02661 1.29957 A44 1.68302 -0.00056 0.00000 -0.03412 -0.03613 1.64689 A45 0.63904 0.00016 0.00000 0.00355 0.00354 0.64257 A46 1.16970 -0.00099 0.00000 -0.05115 -0.05168 1.11802 A47 2.27910 0.00063 0.00000 0.02630 0.02607 2.30516 A48 1.27300 0.00001 0.00000 -0.00015 -0.00037 1.27262 A49 1.60334 0.00006 0.00000 0.00347 0.00242 1.60577 A50 1.31673 -0.00035 0.00000 -0.02336 -0.02399 1.29274 A51 2.01304 -0.00027 0.00000 -0.02682 -0.02820 1.98485 A52 1.86137 0.00021 0.00000 0.01184 0.01252 1.87389 A53 1.59127 0.00016 0.00000 0.01014 0.00935 1.60062 A54 1.96666 -0.00009 0.00000 -0.00828 -0.00972 1.95694 A55 1.88748 0.00019 0.00000 0.00845 0.00941 1.89689 A56 1.89670 0.00039 0.00000 0.02267 0.02040 1.91710 A57 0.65816 0.00003 0.00000 -0.00835 -0.00850 0.64966 A58 1.95399 -0.00049 0.00000 -0.02377 -0.02458 1.92941 A59 1.65913 -0.00041 0.00000 -0.02372 -0.02513 1.63399 A60 2.01555 -0.00070 0.00000 -0.04795 -0.04898 1.96657 A61 2.31488 0.00059 0.00000 0.01647 0.01656 2.33144 A62 2.23016 -0.00001 0.00000 0.01031 0.01105 2.24121 A63 1.17820 -0.00095 0.00000 -0.03053 -0.03025 1.14795 A64 1.86269 -0.00036 0.00000 0.01512 0.01391 1.87660 A65 0.99572 -0.00071 0.00000 -0.03615 -0.03644 0.95928 A66 1.58038 -0.00031 0.00000 -0.00494 -0.00694 1.57344 D1 -0.07680 -0.00037 0.00000 -0.01450 -0.01591 -0.09271 D2 3.11071 -0.00040 0.00000 -0.01742 -0.01836 3.09235 D3 3.05410 -0.00012 0.00000 -0.00292 -0.00359 3.05050 D4 -0.04158 -0.00016 0.00000 -0.00583 -0.00604 -0.04762 D5 0.00454 -0.00004 0.00000 -0.00429 -0.00462 -0.00008 D6 3.13790 0.00018 0.00000 0.00711 0.00784 -3.13745 D7 -3.12676 -0.00027 0.00000 -0.01547 -0.01646 3.13996 D8 0.00659 -0.00005 0.00000 -0.00407 -0.00400 0.00259 D9 0.06371 0.00051 0.00000 0.02357 0.02516 0.08887 D10 -2.94976 -0.00014 0.00000 -0.00595 -0.00949 -2.95924 D11 2.46057 -0.00180 0.00000 -0.17584 -0.17356 2.28701 D12 -3.12199 0.00055 0.00000 0.02646 0.02760 -3.09439 D13 0.14773 -0.00009 0.00000 -0.00305 -0.00705 0.14067 D14 -0.72513 -0.00176 0.00000 -0.17295 -0.17113 -0.89626 D15 0.01820 -0.00015 0.00000 -0.01447 -0.01522 0.00298 D16 -2.98556 -0.00074 0.00000 -0.04103 -0.04624 -3.03180 D17 3.02614 0.00047 0.00000 0.01717 0.02228 3.04842 D18 0.02238 -0.00012 0.00000 -0.00939 -0.00874 0.01365 D19 2.08591 0.00215 0.00000 0.10849 0.11413 2.20004 D20 -0.66208 0.00245 0.00000 0.10885 0.11165 -0.55042 D21 -0.92304 0.00142 0.00000 0.07698 0.07783 -0.84521 D22 2.61216 0.00172 0.00000 0.07733 0.07536 2.68751 D23 1.60621 0.00253 0.00000 0.22164 0.21952 1.82572 D24 -2.72212 0.00084 0.00000 0.13291 0.13012 -2.59201 D25 -2.48284 0.00054 0.00000 0.11724 0.11463 -2.36821 D26 0.64409 0.00280 0.00000 0.23297 0.23116 0.87526 D27 3.08034 0.00055 0.00000 0.13065 0.12871 -3.07414 D28 2.04973 0.00120 0.00000 0.14200 0.13878 2.18851 D29 -0.86622 0.00141 0.00000 0.16082 0.15883 -0.70739 D30 -0.08898 -0.00027 0.00000 -0.00365 -0.00441 -0.09338 D31 3.09566 -0.00038 0.00000 -0.00972 -0.01066 3.08500 D32 2.92033 0.00034 0.00000 0.02070 0.02404 2.94438 D33 -0.17822 0.00023 0.00000 0.01462 0.01779 -0.16043 D34 -2.48802 0.00198 0.00000 0.18583 0.18590 -2.30211 D35 0.69662 0.00187 0.00000 0.17976 0.17965 0.87627 D36 -2.59868 -0.00214 0.00000 -0.07549 -0.07370 -2.67238 D37 0.95571 -0.00151 0.00000 -0.10048 -0.10100 0.85472 D38 0.67925 -0.00279 0.00000 -0.10159 -0.10369 0.57556 D39 -2.04954 -0.00216 0.00000 -0.12658 -0.13098 -2.18053 D40 -3.09938 -0.00058 0.00000 -0.11006 -0.10829 3.07552 D41 2.71260 -0.00090 0.00000 -0.11885 -0.11640 2.59620 D42 -0.64760 -0.00306 0.00000 -0.22251 -0.22101 -0.86861 D43 2.48254 -0.00075 0.00000 -0.10848 -0.10601 2.37653 D44 -1.63594 -0.00243 0.00000 -0.19724 -0.19553 -1.83147 D45 -1.97069 -0.00178 0.00000 -0.16135 -0.15866 -2.12935 D46 0.89416 -0.00152 0.00000 -0.15049 -0.14833 0.74582 D47 0.07930 0.00032 0.00000 0.01336 0.01479 0.09410 D48 -3.05374 0.00009 0.00000 0.00156 0.00183 -3.05190 D49 -3.10710 0.00043 0.00000 0.01957 0.02121 -3.08588 D50 0.04305 0.00019 0.00000 0.00776 0.00825 0.05130 D51 1.79475 -0.00023 0.00000 0.00728 0.00557 1.80032 D52 -1.72226 -0.00048 0.00000 0.00934 0.01036 -1.71190 D53 -1.51717 -0.00116 0.00000 -0.06470 -0.06429 -1.58146 D54 -1.73417 0.00085 0.00000 0.04174 0.04401 -1.69016 D55 1.75840 0.00102 0.00000 0.03776 0.03741 1.79581 D56 1.70806 -0.00066 0.00000 -0.03709 -0.03885 1.66922 D57 -1.80752 -0.00111 0.00000 -0.00834 -0.00849 -1.81602 D58 -1.88582 0.00052 0.00000 0.04274 0.04480 -1.84101 D59 1.65113 0.00103 0.00000 0.01535 0.01542 1.66655 D60 -0.26323 0.00127 0.00000 0.07487 0.07460 -0.18862 D61 -1.16919 0.00098 0.00000 0.05043 0.05090 -1.11829 D62 -1.90728 -0.00054 0.00000 -0.03008 -0.02951 -1.93679 D63 0.26480 -0.00138 0.00000 -0.07367 -0.07314 0.19166 D64 1.53201 0.00112 0.00000 0.06244 0.06240 1.59441 Item Value Threshold Converged? Maximum Force 0.003880 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.320180 0.001800 NO RMS Displacement 0.059834 0.001200 NO Predicted change in Energy=-9.504658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.227838 0.716172 0.256198 2 6 0 2.079298 1.428834 0.161168 3 6 0 0.818533 0.725262 -0.076065 4 6 0 0.818060 -0.719212 -0.091554 5 6 0 2.071297 -1.437013 0.133007 6 6 0 3.224141 -0.734132 0.241929 7 1 0 -0.934142 1.298346 -1.250784 8 1 0 4.195411 1.209279 0.348278 9 1 0 2.061220 2.513687 0.215320 10 6 0 -0.310862 1.457694 -0.388635 11 6 0 -0.309885 -1.439434 -0.435848 12 1 0 2.043976 -2.522415 0.171389 13 1 0 4.188451 -1.234762 0.326692 14 1 0 -0.436664 -2.441846 -0.035591 15 16 0 -2.102600 -0.003037 0.383285 16 1 0 -0.417424 2.455970 0.025968 17 1 0 -0.908528 -1.254078 -1.310252 18 8 0 -3.240031 -0.019930 -0.477086 19 8 0 -2.070171 0.000226 1.802578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355014 0.000000 3 C 2.432125 1.463154 0.000000 4 C 2.826356 2.503736 1.444557 0.000000 5 C 2.447236 2.865996 2.507701 1.461598 0.000000 6 C 1.450378 2.448594 2.831591 2.429128 1.354605 7 H 4.464527 3.330383 2.186380 2.912828 4.292986 8 H 1.089877 2.135685 3.437681 3.913954 3.400157 9 H 2.143299 1.086354 2.197189 3.477248 3.951570 10 C 3.672610 2.452749 1.381915 2.470150 3.784986 11 C 4.200125 3.780421 2.467525 1.381853 2.448189 12 H 3.449227 3.951420 3.479993 2.196258 1.086425 13 H 2.175751 3.401569 3.919217 3.435150 2.135593 14 H 4.846317 4.620707 3.407012 2.131884 2.707024 15 S 5.380240 4.425817 3.045396 3.044442 4.420446 16 H 4.045719 2.703129 2.129167 3.409108 4.621743 17 H 4.842021 4.276704 2.902369 2.180003 3.315995 18 O 6.550793 5.549914 4.145850 4.135908 5.530872 19 O 5.565318 4.685428 3.521304 3.528059 4.690935 6 7 8 9 10 6 C 0.000000 7 H 4.863176 0.000000 8 H 2.175206 5.373756 0.000000 9 H 3.449844 3.549466 2.504782 0.000000 10 C 4.206894 1.075719 4.572882 2.665831 0.000000 11 C 3.666903 2.923911 5.284717 4.655462 2.897512 12 H 2.143764 5.048760 4.311091 5.036323 4.658343 13 H 1.089820 5.928409 2.444147 4.311426 5.291959 14 H 4.049049 3.963990 5.910515 5.555149 3.917509 15 S 5.378536 2.393548 6.413726 4.868213 2.437195 16 H 4.846070 1.799219 4.789193 2.486536 1.086189 17 H 4.445061 2.553246 5.905002 5.034166 2.925797 18 O 6.543133 2.766512 7.581424 5.916241 3.281955 19 O 5.568182 3.506950 6.544793 5.089721 3.165564 11 12 13 14 15 11 C 0.000000 12 H 2.661249 0.000000 13 H 4.567098 2.506181 0.000000 14 H 1.086788 2.490563 4.793744 0.000000 15 S 2.438860 4.856568 6.410746 2.983050 0.000000 16 H 3.924158 5.555534 5.909825 4.898241 3.002367 17 H 1.075784 3.538533 5.353424 1.805051 2.420533 18 O 3.256140 5.882489 7.569955 3.730880 1.426280 19 O 3.190890 5.094183 6.547807 3.465678 1.419668 16 17 18 19 16 H 0.000000 17 H 3.973805 0.000000 18 O 3.788174 2.766441 0.000000 19 O 3.452332 3.551395 2.562391 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 -3.185666 0.720617 -0.173614 2 6 0 -2.040513 1.431190 -0.032987 3 6 0 -0.786720 0.723119 0.226744 4 6 0 -0.786195 -0.721395 0.215526 5 6 0 -2.032339 -1.434689 -0.057613 6 6 0 -3.181882 -0.729702 -0.186069 7 1 0 0.931849 1.274057 1.460943 8 1 0 -4.150417 1.215522 -0.283879 9 1 0 -2.021280 2.516855 -0.066537 10 6 0 0.333137 1.449437 0.584611 11 6 0 0.331810 -1.448068 0.578194 12 1 0 -2.003576 -2.519201 -0.115272 13 1 0 -4.143240 -1.228503 -0.307304 14 1 0 0.470193 -2.442929 0.163213 15 16 0 2.146478 0.002904 -0.163224 16 1 0 0.451039 2.455192 0.191718 17 1 0 0.905430 -1.279026 1.472452 18 8 0 3.259137 -0.030108 0.728501 19 8 0 2.154185 0.032421 -1.582564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2969304 0.5874912 0.5307547 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1788625272 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.265713572692E-01 A.U. after 17 cycles Convg = 0.6628D-08 -V/T = 1.0008 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 0.002170753 -0.000068904 0.000945285 2 6 -0.003711323 -0.008925971 0.010462657 3 6 -0.003445755 0.008815660 -0.014940442 4 6 -0.004263477 -0.008303877 -0.015957241 5 6 -0.003319388 0.008513511 0.011479136 6 6 0.002568765 0.000352745 0.001327751 7 1 -0.002277674 -0.003765613 -0.000600798 8 1 0.000138569 0.000240051 0.000078551 9 1 -0.000250276 0.000342459 -0.000701627 10 6 0.000228452 0.001535678 0.003495059 11 6 -0.001453390 -0.001498024 0.004738528 12 1 -0.000171843 -0.000334175 -0.000940760 13 1 0.000172337 -0.000192035 -0.000032007 14 1 0.000835030 -0.001052294 -0.004042190 15 16 0.012930128 -0.001035587 0.006701386 16 1 0.000371620 0.001302138 -0.003226841 17 1 -0.003326890 0.003837147 0.000017896 18 8 0.003761386 0.000339228 -0.000886346 19 8 -0.000957022 -0.000102137 0.002082003 ------------------------------------------------------------------- Cartesian Forces: Max 0.015957241 RMS 0.005025418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004132946 RMS 0.001202957 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02784 -0.00157 0.00070 0.00104 0.00286 Eigenvalues --- 0.00302 0.00500 0.00829 0.00861 0.00909 Eigenvalues --- 0.00971 0.01222 0.01334 0.01818 0.01884 Eigenvalues --- 0.02105 0.02262 0.02397 0.02613 0.02624 Eigenvalues --- 0.03066 0.03867 0.04395 0.04775 0.05262 Eigenvalues --- 0.05406 0.07992 0.08077 0.09690 0.10917 Eigenvalues --- 0.11266 0.11422 0.15182 0.17780 0.18718 Eigenvalues --- 0.19412 0.19862 0.20935 0.25328 0.26029 Eigenvalues --- 0.26708 0.28098 0.28534 0.30119 0.36904 Eigenvalues --- 0.39045 0.40931 0.49354 0.50130 0.53755 Eigenvalues --- 0.66659 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R25 R11 1 0.34694 0.31009 0.25923 0.25548 0.23988 D21 R29 D37 D19 D55 1 0.22390 0.22283 -0.20152 0.17673 -0.17268 RFO step: Lambda0=1.301824783D-04 Lambda=-1.16973781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.06779099 RMS(Int)= 0.01327188 Iteration 2 RMS(Cart)= 0.00762478 RMS(Int)= 0.00412276 Iteration 3 RMS(Cart)= 0.00022260 RMS(Int)= 0.00411999 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00411998 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00411998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 0.00242 0.00000 0.00633 0.00052 2.56112 R2 2.74082 0.00089 0.00000 0.00076 -0.01063 2.73019 R3 2.05957 0.00024 0.00000 0.00010 0.00010 2.05967 R4 2.76496 -0.00413 0.00000 -0.00544 0.00011 2.76508 R5 2.05291 0.00031 0.00000 -0.00012 -0.00012 2.05279 R6 2.72982 -0.00237 0.00000 0.00573 0.02388 2.75370 R7 2.61144 -0.00030 0.00000 -0.00361 -0.00585 2.60559 R8 5.75496 -0.00325 0.00000 -0.11771 -0.12364 5.63132 R9 2.76202 -0.00337 0.00000 -0.00336 0.00199 2.76401 R10 2.61132 0.00042 0.00000 -0.00398 -0.00648 2.60484 R11 5.75316 -0.00348 0.00000 -0.10168 -0.10745 5.64571 R12 2.55983 0.00297 0.00000 0.00700 0.00093 2.56077 R13 2.05304 0.00030 0.00000 -0.00057 -0.00057 2.05248 R14 2.05946 0.00024 0.00000 0.00000 0.00000 2.05946 R15 2.03281 0.00092 0.00000 0.00218 0.00127 2.03409 R16 4.52315 0.00013 0.00000 0.01572 0.01921 4.54236 R17 5.22795 -0.00148 0.00000 -0.05560 -0.05444 5.17351 R18 4.60563 -0.00117 0.00000 -0.04316 -0.04141 4.56422 R19 2.05260 0.00000 0.00000 0.00302 0.00263 2.05523 R20 2.05373 -0.00038 0.00000 0.00120 0.00111 2.05484 R21 4.60878 -0.00176 0.00000 -0.00682 -0.00536 4.60342 R22 2.03294 0.00097 0.00000 0.00017 -0.00106 2.03188 R23 5.63715 -0.00079 0.00000 0.02521 0.02544 5.66258 R24 6.54918 0.00101 0.00000 0.10287 0.10361 6.65280 R25 5.67365 -0.00062 0.00000 -0.03641 -0.03607 5.63758 R26 4.57414 -0.00052 0.00000 0.00203 0.00580 4.57995 R27 2.69528 -0.00034 0.00000 -0.00145 -0.00149 2.69379 R28 2.68278 0.00050 0.00000 -0.00073 -0.00245 2.68033 R29 6.52396 0.00108 0.00000 0.04303 0.04404 6.56800 R30 5.22782 -0.00193 0.00000 -0.03596 -0.03571 5.19211 A1 2.12124 -0.00120 0.00000 0.00174 -0.00100 2.12024 A2 2.11820 0.00045 0.00000 -0.00195 -0.00063 2.11757 A3 2.04375 0.00076 0.00000 0.00019 0.00149 2.04524 A4 2.08156 0.00045 0.00000 -0.00503 0.00901 2.09057 A5 2.13628 0.00016 0.00000 0.00153 -0.00549 2.13080 A6 2.06455 -0.00060 0.00000 0.00378 -0.00329 2.06127 A7 2.07471 0.00100 0.00000 0.00250 -0.00934 2.06537 A8 2.07834 -0.00098 0.00000 0.01138 0.02531 2.10365 A9 2.73143 -0.00247 0.00000 -0.09376 -0.09911 2.63232 A10 2.12620 0.00010 0.00000 -0.00929 -0.01252 2.11368 A11 2.08191 0.00078 0.00000 0.00298 -0.00736 2.07456 A12 2.12246 0.00021 0.00000 -0.00845 -0.01110 2.11137 A13 2.07397 -0.00085 0.00000 0.01048 0.02240 2.09637 A14 2.72419 -0.00237 0.00000 -0.07956 -0.08596 2.63824 A15 2.07974 0.00018 0.00000 -0.00580 0.00777 2.08752 A16 2.06520 -0.00042 0.00000 0.00413 -0.00269 2.06251 A17 2.13762 0.00025 0.00000 0.00190 -0.00487 2.13275 A18 2.11977 -0.00127 0.00000 0.00145 -0.00159 2.11818 A19 2.04466 0.00073 0.00000 -0.00001 0.00145 2.04611 A20 2.11874 0.00054 0.00000 -0.00149 -0.00001 2.11873 A21 1.90644 -0.00081 0.00000 -0.03149 -0.03317 1.87327 A22 2.18499 0.00009 0.00000 0.01000 0.01031 2.19530 A23 2.07254 0.00017 0.00000 0.00465 0.00466 2.07720 A24 1.96624 -0.00015 0.00000 -0.00891 -0.00842 1.95783 A25 2.07624 0.00017 0.00000 0.00559 0.00580 2.08204 A26 2.17358 0.00010 0.00000 0.01601 0.01573 2.18930 A27 1.97508 -0.00026 0.00000 -0.01130 -0.01094 1.96414 A28 1.15970 -0.00076 0.00000 -0.03438 -0.03391 1.12579 A29 0.79365 0.00059 0.00000 0.01799 0.01780 0.81145 A30 0.90856 0.00022 0.00000 0.01469 0.01766 0.92622 A31 1.20109 0.00018 0.00000 0.01536 0.01828 1.21937 A32 0.71940 0.00025 0.00000 0.01129 0.01126 0.73066 A33 1.09830 0.00034 0.00000 0.00884 0.01058 1.10888 A34 2.31419 0.00019 0.00000 0.00236 0.00061 2.31480 A35 1.69949 -0.00026 0.00000 -0.01788 -0.01775 1.68173 A36 1.10750 0.00013 0.00000 0.00549 0.00705 1.11455 A37 0.91008 0.00005 0.00000 0.01418 0.01724 0.92732 A38 0.72276 0.00035 0.00000 0.00642 0.00611 0.72887 A39 1.19785 0.00009 0.00000 0.02030 0.02341 1.22126 A40 0.78984 0.00078 0.00000 0.01670 0.01637 0.80621 A41 2.30256 0.00030 0.00000 0.00710 0.00544 2.30800 A42 1.70576 -0.00027 0.00000 -0.01673 -0.01641 1.68935 A43 1.29957 -0.00042 0.00000 -0.03152 -0.03233 1.26724 A44 1.64689 -0.00060 0.00000 -0.03913 -0.04083 1.60606 A45 0.64257 0.00021 0.00000 0.00361 0.00335 0.64592 A46 1.11802 -0.00102 0.00000 -0.05613 -0.05642 1.06160 A47 2.30516 0.00074 0.00000 0.02965 0.02930 2.33446 A48 1.27262 0.00003 0.00000 -0.00218 -0.00203 1.27059 A49 1.60577 0.00006 0.00000 0.00190 0.00114 1.60691 A50 1.29274 -0.00034 0.00000 -0.02795 -0.02855 1.26419 A51 1.98485 -0.00046 0.00000 -0.03374 -0.03568 1.94916 A52 1.87389 0.00038 0.00000 0.01990 0.02082 1.89471 A53 1.60062 0.00015 0.00000 0.00758 0.00705 1.60767 A54 1.95694 -0.00032 0.00000 -0.01937 -0.02127 1.93567 A55 1.89689 0.00036 0.00000 0.01751 0.01853 1.91542 A56 1.91710 0.00029 0.00000 0.01872 0.01666 1.93376 A57 0.64966 0.00015 0.00000 -0.00577 -0.00598 0.64368 A58 1.92941 -0.00055 0.00000 -0.03105 -0.03238 1.89703 A59 1.63399 -0.00042 0.00000 -0.02878 -0.03016 1.60383 A60 1.96657 -0.00073 0.00000 -0.05010 -0.05175 1.91482 A61 2.33144 0.00075 0.00000 0.02271 0.02279 2.35423 A62 2.24121 0.00003 0.00000 0.01157 0.01252 2.25373 A63 1.14795 -0.00049 0.00000 -0.02000 -0.01959 1.12835 A64 1.87660 -0.00073 0.00000 -0.00575 -0.00698 1.86961 A65 0.95928 -0.00055 0.00000 -0.03555 -0.03579 0.92350 A66 1.57344 -0.00036 0.00000 -0.01122 -0.01274 1.56070 D1 -0.09271 -0.00041 0.00000 -0.01389 -0.01539 -0.10810 D2 3.09235 -0.00051 0.00000 -0.02143 -0.02251 3.06984 D3 3.05050 -0.00008 0.00000 0.00189 0.00125 3.05176 D4 -0.04762 -0.00019 0.00000 -0.00565 -0.00587 -0.05350 D5 -0.00008 -0.00002 0.00000 -0.00226 -0.00237 -0.00245 D6 -3.13745 0.00026 0.00000 0.01143 0.01229 -3.12515 D7 3.13996 -0.00034 0.00000 -0.01740 -0.01835 3.12161 D8 0.00259 -0.00006 0.00000 -0.00371 -0.00369 -0.00109 D9 0.08887 0.00057 0.00000 0.01862 0.01967 0.10854 D10 -2.95924 -0.00086 0.00000 -0.03517 -0.04053 -2.99977 D11 2.28701 -0.00203 0.00000 -0.19163 -0.18722 2.09979 D12 -3.09439 0.00069 0.00000 0.02581 0.02644 -3.06795 D13 0.14067 -0.00073 0.00000 -0.02799 -0.03376 0.10692 D14 -0.89626 -0.00191 0.00000 -0.18444 -0.18044 -1.07670 D15 0.00298 -0.00010 0.00000 -0.00790 -0.00793 -0.00495 D16 -3.03180 -0.00151 0.00000 -0.06371 -0.06952 -3.10132 D17 3.04842 0.00131 0.00000 0.04862 0.05475 3.10317 D18 0.01365 -0.00010 0.00000 -0.00719 -0.00685 0.00680 D19 2.20004 0.00290 0.00000 0.13234 0.13890 2.33894 D20 -0.55042 0.00259 0.00000 0.11618 0.11927 -0.43116 D21 -0.84521 0.00138 0.00000 0.07618 0.07677 -0.76845 D22 2.68751 0.00107 0.00000 0.06003 0.05713 2.74464 D23 1.82572 0.00239 0.00000 0.22023 0.21617 2.04190 D24 -2.59201 0.00070 0.00000 0.12518 0.12075 -2.47125 D25 -2.36821 0.00052 0.00000 0.11373 0.10901 -2.25920 D26 0.87526 0.00256 0.00000 0.23161 0.22756 1.10281 D27 -3.07414 0.00041 0.00000 0.12531 0.12169 -2.95245 D28 2.18851 0.00116 0.00000 0.14383 0.13789 2.32640 D29 -0.70739 0.00133 0.00000 0.15966 0.15547 -0.55192 D30 -0.09338 -0.00041 0.00000 -0.00773 -0.00872 -0.10210 D31 3.08500 -0.00055 0.00000 -0.01482 -0.01560 3.06940 D32 2.94438 0.00103 0.00000 0.04536 0.05028 2.99466 D33 -0.16043 0.00089 0.00000 0.03827 0.04341 -0.11702 D34 -2.30211 0.00217 0.00000 0.20841 0.20533 -2.09678 D35 0.87627 0.00204 0.00000 0.20131 0.19845 1.07472 D36 -2.67238 -0.00144 0.00000 -0.06236 -0.05963 -2.73201 D37 0.85472 -0.00142 0.00000 -0.09260 -0.09297 0.76174 D38 0.57556 -0.00295 0.00000 -0.11749 -0.12019 0.45537 D39 -2.18053 -0.00293 0.00000 -0.14773 -0.15353 -2.33406 D40 3.07552 -0.00048 0.00000 -0.12015 -0.11668 2.95883 D41 2.59620 -0.00077 0.00000 -0.12518 -0.12079 2.47541 D42 -0.86861 -0.00276 0.00000 -0.23464 -0.23061 -1.09922 D43 2.37653 -0.00068 0.00000 -0.11779 -0.11295 2.26358 D44 -1.83147 -0.00231 0.00000 -0.21136 -0.20763 -2.03909 D45 -2.12935 -0.00167 0.00000 -0.17050 -0.16492 -2.29427 D46 0.74582 -0.00145 0.00000 -0.16215 -0.15780 0.58803 D47 0.09410 0.00037 0.00000 0.01306 0.01458 0.10867 D48 -3.05190 0.00007 0.00000 -0.00121 -0.00069 -3.05260 D49 -3.08588 0.00049 0.00000 0.02050 0.02180 -3.06408 D50 0.05130 0.00020 0.00000 0.00623 0.00654 0.05784 D51 1.80032 -0.00047 0.00000 -0.00237 -0.00442 1.79590 D52 -1.71190 -0.00011 0.00000 0.01529 0.01630 -1.69560 D53 -1.58146 -0.00124 0.00000 -0.06704 -0.06714 -1.64860 D54 -1.69016 0.00122 0.00000 0.05911 0.06172 -1.62844 D55 1.79581 0.00091 0.00000 0.04120 0.04098 1.83679 D56 1.66922 -0.00104 0.00000 -0.05212 -0.05435 1.61486 D57 -1.81602 -0.00099 0.00000 -0.01979 -0.01988 -1.83589 D58 -1.84101 0.00075 0.00000 0.04113 0.04325 -1.79776 D59 1.66655 0.00069 0.00000 0.00954 0.00903 1.67558 D60 -0.18862 0.00106 0.00000 0.07270 0.07277 -0.11585 D61 -1.11829 0.00100 0.00000 0.05524 0.05530 -1.06299 D62 -1.93679 -0.00051 0.00000 -0.03076 -0.03116 -1.96795 D63 0.19166 -0.00119 0.00000 -0.07246 -0.07239 0.11927 D64 1.59441 0.00103 0.00000 0.06284 0.06320 1.65761 Item Value Threshold Converged? Maximum Force 0.004133 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.408884 0.001800 NO RMS Displacement 0.073121 0.001200 NO Predicted change in Energy=-1.014850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.201701 0.713489 0.314060 2 6 0 2.056854 1.422811 0.162429 3 6 0 0.810008 0.729497 -0.162669 4 6 0 0.812709 -0.727606 -0.178630 5 6 0 2.056984 -1.434702 0.123271 6 6 0 3.202613 -0.731110 0.292936 7 1 0 -0.984450 1.238638 -1.309844 8 1 0 4.158831 1.209734 0.474023 9 1 0 2.034345 2.505962 0.241828 10 6 0 -0.325069 1.443266 -0.484032 11 6 0 -0.318718 -1.435341 -0.523639 12 1 0 2.030774 -2.519251 0.175537 13 1 0 4.160015 -1.231390 0.437198 14 1 0 -0.432713 -2.459084 -0.175296 15 16 0 -2.007783 0.004176 0.480889 16 1 0 -0.428084 2.462680 -0.119325 17 1 0 -0.971601 -1.204826 -1.346267 18 8 0 -3.204699 0.000820 -0.293322 19 8 0 -1.853798 0.011851 1.890853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355287 0.000000 3 C 2.438795 1.463215 0.000000 4 C 2.833157 2.507690 1.457193 0.000000 5 C 2.441618 2.857781 2.514054 1.462651 0.000000 6 C 1.444754 2.443189 2.839984 2.435986 1.355099 7 H 4.520698 3.383939 2.189821 2.894053 4.295449 8 H 1.089929 2.135602 3.442473 3.921195 3.396149 9 H 2.140303 1.086290 2.195096 3.482117 3.942512 10 C 3.688852 2.468175 1.378818 2.469917 3.784929 11 C 4.208628 3.779294 2.467964 1.378422 2.462204 12 H 3.441055 3.942170 3.486978 2.195247 1.086124 13 H 2.171654 3.397582 3.927781 3.440567 2.136030 14 H 4.849088 4.623971 3.422216 2.132863 2.708707 15 S 5.260197 4.316852 2.979967 2.987581 4.326729 16 H 4.052509 2.708437 2.130416 3.423596 4.628607 17 H 4.883960 4.283944 2.883859 2.185149 3.374124 18 O 6.474470 5.469343 4.082391 4.084523 5.469879 19 O 5.341970 4.502384 3.439162 3.455404 4.528916 6 7 8 9 10 6 C 0.000000 7 H 4.896970 0.000000 8 H 2.171180 5.443928 0.000000 9 H 3.441816 3.623110 2.499512 0.000000 10 C 4.216175 1.076393 4.591052 2.687570 0.000000 11 C 3.682730 2.865568 5.295299 4.653677 2.878886 12 H 2.141129 5.041791 4.303841 5.025651 4.656884 13 H 1.089821 5.968141 2.441402 4.304002 5.302681 14 H 4.052250 3.907014 5.913046 5.559861 3.916024 15 S 5.265377 2.403712 6.283354 4.759715 2.415280 16 H 4.853063 1.795873 4.791839 2.489149 1.087579 17 H 4.509485 2.443769 5.955240 5.032664 2.858994 18 O 6.475575 2.737702 7.501457 5.831784 3.226343 19 O 5.354682 3.536274 6.292379 4.904848 3.166393 11 12 13 14 15 11 C 0.000000 12 H 2.680264 0.000000 13 H 4.585177 2.502143 0.000000 14 H 1.087376 2.489070 4.793280 0.000000 15 S 2.436027 4.771882 6.290489 2.996510 0.000000 16 H 3.920459 5.563503 5.916631 4.922085 2.983278 17 H 1.075226 3.613565 5.432765 1.798537 2.423604 18 O 3.231794 5.829302 7.502734 3.707960 1.425490 19 O 3.206339 4.943550 6.310682 3.520508 1.418369 16 17 18 19 16 H 0.000000 17 H 3.905304 0.000000 18 O 3.714919 2.747545 0.000000 19 O 3.475635 3.568966 2.568205 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 -3.123943 0.729649 -0.236534 2 6 0 -1.983400 1.430186 -0.023901 3 6 0 -0.752686 0.724018 0.333405 4 6 0 -0.761167 -0.733039 0.315383 5 6 0 -1.995176 -1.427440 -0.051192 6 6 0 -3.130794 -0.715034 -0.249038 7 1 0 0.997318 1.198561 1.561252 8 1 0 -4.072321 1.233704 -0.422150 9 1 0 -1.953969 2.514770 -0.077170 10 6 0 0.371471 1.425126 0.715317 11 6 0 0.353386 -1.453572 0.687741 12 1 0 -1.970782 -2.510600 -0.127585 13 1 0 -4.083586 -1.207589 -0.442137 14 1 0 0.477295 -2.469498 0.320416 15 16 0 2.085536 0.001226 -0.216386 16 1 0 0.492281 2.452219 0.378695 17 1 0 0.974405 -1.245011 1.540354 18 8 0 3.251233 -0.025320 0.603654 19 8 0 1.986848 0.042128 -1.630726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2361314 0.6072576 0.5516235 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3483755043 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.170615284877E-01 A.U. after 17 cycles Convg = 0.9865D-08 -V/T = 1.0005 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 0.000866869 0.004473247 0.001355071 2 6 -0.004277639 -0.007478561 0.006898006 3 6 -0.003662040 0.002337266 -0.011324384 4 6 -0.004758294 -0.003013623 -0.012647769 5 6 -0.003815724 0.007968652 0.008027847 6 6 0.000962974 -0.004389445 0.001414765 7 1 -0.001444403 -0.003430368 -0.001135486 8 1 0.000236109 0.000503399 0.000063187 9 1 -0.000320233 0.000719253 -0.001137254 10 6 0.003754731 0.002668355 0.004786355 11 6 0.002819332 -0.002098798 0.005897600 12 1 -0.000269183 -0.000702160 -0.001343822 13 1 0.000247628 -0.000482801 0.000001109 14 1 0.000701563 -0.000410067 -0.003523145 15 16 0.009185165 -0.000663869 0.004004072 16 1 0.000341377 0.000460706 -0.003004974 17 1 -0.002444587 0.003489941 -0.000843848 18 8 0.002623884 0.000166255 -0.000688575 19 8 -0.000747529 -0.000117384 0.003201243 ------------------------------------------------------------------- Cartesian Forces: Max 0.012647769 RMS 0.004016540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004483292 RMS 0.001348217 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02771 -0.00029 0.00048 0.00106 0.00290 Eigenvalues --- 0.00312 0.00492 0.00796 0.00863 0.00904 Eigenvalues --- 0.00973 0.01216 0.01318 0.01697 0.01853 Eigenvalues --- 0.01929 0.02262 0.02285 0.02614 0.02624 Eigenvalues --- 0.02825 0.03830 0.04145 0.04675 0.05080 Eigenvalues --- 0.05209 0.07241 0.07845 0.09299 0.10914 Eigenvalues --- 0.11264 0.11425 0.15170 0.17660 0.18583 Eigenvalues --- 0.19312 0.19729 0.20883 0.25082 0.26024 Eigenvalues --- 0.26694 0.28093 0.28484 0.29795 0.36411 Eigenvalues --- 0.38797 0.40529 0.49274 0.49834 0.53730 Eigenvalues --- 0.66634 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R25 R11 1 0.34430 0.30879 0.25605 0.25316 0.23843 D21 R29 D37 D19 D39 1 0.22579 0.22370 -0.20408 0.17863 -0.17327 RFO step: Lambda0=2.297747880D-06 Lambda=-1.08228378D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.06630449 RMS(Int)= 0.00960776 Iteration 2 RMS(Cart)= 0.00478889 RMS(Int)= 0.00372813 Iteration 3 RMS(Cart)= 0.00013053 RMS(Int)= 0.00372717 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00372717 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00372717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56112 0.00069 0.00000 -0.00703 -0.01300 2.54812 R2 2.73019 0.00426 0.00000 0.00429 -0.00719 2.72300 R3 2.05967 0.00045 0.00000 0.00010 0.00010 2.05977 R4 2.76508 -0.00428 0.00000 0.00390 0.00913 2.77421 R5 2.05279 0.00064 0.00000 0.00224 0.00224 2.05503 R6 2.75370 -0.00362 0.00000 -0.00661 0.01028 2.76397 R7 2.60559 -0.00235 0.00000 -0.01452 -0.01824 2.58735 R8 5.63132 -0.00420 0.00000 -0.12412 -0.12811 5.50321 R9 2.76401 -0.00396 0.00000 0.00546 0.01091 2.77492 R10 2.60484 -0.00214 0.00000 -0.01652 -0.01992 2.58492 R11 5.64571 -0.00448 0.00000 -0.10410 -0.10755 5.53816 R12 2.56077 0.00091 0.00000 -0.00684 -0.01267 2.54809 R13 2.05248 0.00064 0.00000 0.00206 0.00206 2.05454 R14 2.05946 0.00044 0.00000 0.00006 0.00006 2.05953 R15 2.03409 0.00124 0.00000 -0.00275 -0.00353 2.03056 R16 4.54236 0.00103 0.00000 0.03489 0.03751 4.57987 R17 5.17351 -0.00065 0.00000 -0.04529 -0.04501 5.12850 R18 4.56422 -0.00027 0.00000 -0.04335 -0.04143 4.52278 R19 2.05523 -0.00034 0.00000 0.00234 0.00133 2.05656 R20 2.05484 -0.00042 0.00000 -0.00027 -0.00135 2.05349 R21 4.60342 -0.00078 0.00000 0.00553 0.00753 4.61095 R22 2.03188 0.00146 0.00000 -0.00290 -0.00363 2.02825 R23 5.66258 -0.00067 0.00000 0.02831 0.02878 5.69136 R24 6.65280 0.00113 0.00000 0.09920 0.09954 6.75234 R25 5.63758 -0.00056 0.00000 -0.03182 -0.03150 5.60608 R26 4.57995 0.00058 0.00000 0.04252 0.04521 4.62515 R27 2.69379 -0.00053 0.00000 0.00068 0.00081 2.69459 R28 2.68033 0.00123 0.00000 0.00470 0.00386 2.68419 R29 6.56800 0.00124 0.00000 0.03952 0.03989 6.60789 R30 5.19211 -0.00112 0.00000 -0.01604 -0.01587 5.17624 A1 2.12024 -0.00197 0.00000 -0.00531 -0.00835 2.11190 A2 2.11757 0.00064 0.00000 0.00360 0.00508 2.12265 A3 2.04524 0.00133 0.00000 0.00151 0.00299 2.04823 A4 2.09057 0.00110 0.00000 0.00942 0.02291 2.11348 A5 2.13080 0.00003 0.00000 -0.00163 -0.00839 2.12240 A6 2.06127 -0.00113 0.00000 -0.00764 -0.01439 2.04688 A7 2.06537 0.00096 0.00000 -0.00445 -0.01456 2.05081 A8 2.10365 -0.00164 0.00000 0.00573 0.01374 2.11739 A9 2.63232 -0.00318 0.00000 -0.11513 -0.11898 2.51334 A10 2.11368 0.00074 0.00000 0.00141 -0.00036 2.11332 A11 2.07456 0.00073 0.00000 -0.00539 -0.01668 2.05788 A12 2.11137 0.00089 0.00000 0.00221 0.00053 2.11190 A13 2.09637 -0.00153 0.00000 0.00668 0.01607 2.11245 A14 2.63824 -0.00318 0.00000 -0.10264 -0.10738 2.53085 A15 2.08752 0.00104 0.00000 0.00943 0.02330 2.11082 A16 2.06251 -0.00108 0.00000 -0.00784 -0.01478 2.04773 A17 2.13275 0.00004 0.00000 -0.00144 -0.00839 2.12436 A18 2.11818 -0.00194 0.00000 -0.00523 -0.00813 2.11005 A19 2.04611 0.00129 0.00000 0.00128 0.00269 2.04880 A20 2.11873 0.00065 0.00000 0.00373 0.00513 2.12387 A21 1.87327 -0.00089 0.00000 -0.03741 -0.03815 1.83513 A22 2.19530 -0.00052 0.00000 0.00172 0.00194 2.19724 A23 2.07720 0.00089 0.00000 -0.00444 -0.00505 2.07215 A24 1.95783 -0.00014 0.00000 0.00359 0.00438 1.96220 A25 2.08204 0.00081 0.00000 -0.00014 -0.00057 2.08147 A26 2.18930 -0.00044 0.00000 0.00578 0.00565 2.19495 A27 1.96414 -0.00024 0.00000 0.00145 0.00208 1.96622 A28 1.12579 -0.00025 0.00000 -0.01483 -0.01422 1.11157 A29 0.81145 0.00017 0.00000 0.01240 0.01145 0.82289 A30 0.92622 -0.00024 0.00000 0.01298 0.01541 0.94164 A31 1.21937 -0.00021 0.00000 0.00950 0.01189 1.23126 A32 0.73066 0.00007 0.00000 0.00748 0.00671 0.73737 A33 1.10888 -0.00016 0.00000 0.00747 0.00858 1.11746 A34 2.31480 -0.00028 0.00000 -0.01422 -0.01580 2.29899 A35 1.68173 0.00003 0.00000 0.01007 0.01073 1.69246 A36 1.11455 -0.00033 0.00000 0.00594 0.00702 1.12157 A37 0.92732 -0.00031 0.00000 0.01342 0.01607 0.94339 A38 0.72887 0.00009 0.00000 0.00215 0.00113 0.73000 A39 1.22126 -0.00023 0.00000 0.01477 0.01738 1.23864 A40 0.80621 0.00032 0.00000 0.00971 0.00872 0.81492 A41 2.30800 -0.00021 0.00000 -0.01094 -0.01247 2.29553 A42 1.68935 0.00003 0.00000 0.01121 0.01192 1.70127 A43 1.26724 -0.00077 0.00000 -0.01755 -0.01748 1.24976 A44 1.60606 -0.00091 0.00000 -0.02362 -0.02378 1.58228 A45 0.64592 0.00020 0.00000 0.00489 0.00454 0.65047 A46 1.06160 -0.00124 0.00000 -0.03034 -0.03008 1.03152 A47 2.33446 0.00059 0.00000 0.03218 0.03222 2.36668 A48 1.27059 -0.00045 0.00000 0.00208 0.00292 1.27351 A49 1.60691 -0.00044 0.00000 0.00090 0.00140 1.60831 A50 1.26419 -0.00068 0.00000 -0.01457 -0.01447 1.24972 A51 1.94916 -0.00038 0.00000 -0.03583 -0.03744 1.91172 A52 1.89471 0.00027 0.00000 0.03026 0.03104 1.92575 A53 1.60767 -0.00039 0.00000 0.00617 0.00676 1.61443 A54 1.93567 -0.00029 0.00000 -0.02601 -0.02736 1.90832 A55 1.91542 0.00025 0.00000 0.02920 0.02979 1.94521 A56 1.93376 -0.00031 0.00000 0.00745 0.00757 1.94134 A57 0.64368 0.00021 0.00000 -0.00399 -0.00421 0.63948 A58 1.89703 -0.00037 0.00000 -0.02324 -0.02435 1.87269 A59 1.60383 -0.00079 0.00000 -0.01465 -0.01470 1.58913 A60 1.91482 -0.00052 0.00000 -0.03666 -0.03797 1.87685 A61 2.35423 0.00063 0.00000 0.02719 0.02734 2.38157 A62 2.25373 0.00026 0.00000 0.00110 0.00150 2.25523 A63 1.12835 -0.00005 0.00000 -0.00717 -0.00644 1.12191 A64 1.86961 -0.00087 0.00000 -0.01631 -0.01681 1.85280 A65 0.92350 -0.00071 0.00000 -0.01140 -0.01105 0.91244 A66 1.56070 -0.00078 0.00000 -0.01635 -0.01603 1.54467 D1 -0.10810 -0.00032 0.00000 -0.00844 -0.00864 -0.11674 D2 3.06984 -0.00043 0.00000 -0.01317 -0.01296 3.05687 D3 3.05176 -0.00006 0.00000 0.00496 0.00477 3.05652 D4 -0.05350 -0.00017 0.00000 0.00024 0.00045 -0.05305 D5 -0.00245 0.00000 0.00000 -0.00163 -0.00171 -0.00416 D6 -3.12515 0.00023 0.00000 0.01190 0.01191 -3.11324 D7 3.12161 -0.00025 0.00000 -0.01447 -0.01453 3.10708 D8 -0.00109 -0.00002 0.00000 -0.00095 -0.00092 -0.00201 D9 0.10854 0.00049 0.00000 0.01116 0.01107 0.11961 D10 -2.99977 -0.00174 0.00000 -0.08029 -0.08365 -3.08342 D11 2.09979 -0.00171 0.00000 -0.15244 -0.14709 1.95270 D12 -3.06795 0.00061 0.00000 0.01581 0.01529 -3.05266 D13 0.10692 -0.00162 0.00000 -0.07564 -0.07943 0.02749 D14 -1.07670 -0.00159 0.00000 -0.14779 -0.14286 -1.21957 D15 -0.00495 0.00000 0.00000 -0.00421 -0.00427 -0.00922 D16 -3.10132 -0.00228 0.00000 -0.09355 -0.09605 3.08582 D17 3.10317 0.00220 0.00000 0.08788 0.09049 -3.08953 D18 0.00680 -0.00008 0.00000 -0.00146 -0.00129 0.00551 D19 2.33894 0.00354 0.00000 0.12803 0.13238 2.47132 D20 -0.43116 0.00278 0.00000 0.12443 0.12727 -0.30389 D21 -0.76845 0.00124 0.00000 0.03413 0.03454 -0.73391 D22 2.74464 0.00048 0.00000 0.03052 0.02943 2.77407 D23 2.04190 0.00153 0.00000 0.14442 0.14018 2.18207 D24 -2.47125 0.00035 0.00000 0.08852 0.08427 -2.38698 D25 -2.25920 0.00019 0.00000 0.08514 0.08036 -2.17884 D26 1.10281 0.00136 0.00000 0.14812 0.14341 1.24623 D27 -2.95245 -0.00012 0.00000 0.09262 0.08879 -2.86366 D28 2.32640 0.00082 0.00000 0.10532 0.09942 2.42582 D29 -0.55192 0.00067 0.00000 0.11566 0.11121 -0.44071 D30 -0.10210 -0.00049 0.00000 -0.00550 -0.00516 -0.10726 D31 3.06940 -0.00057 0.00000 -0.01097 -0.01036 3.05904 D32 2.99466 0.00184 0.00000 0.08294 0.08624 3.08090 D33 -0.11702 0.00175 0.00000 0.07747 0.08103 -0.03599 D34 -2.09678 0.00182 0.00000 0.18176 0.17703 -1.91975 D35 1.07472 0.00173 0.00000 0.17629 0.17183 1.24655 D36 -2.73201 -0.00075 0.00000 -0.02630 -0.02521 -2.75722 D37 0.76174 -0.00120 0.00000 -0.05187 -0.05224 0.70950 D38 0.45537 -0.00311 0.00000 -0.11644 -0.11901 0.33636 D39 -2.33406 -0.00357 0.00000 -0.14201 -0.14604 -2.48010 D40 2.95883 -0.00005 0.00000 -0.10402 -0.10017 2.85866 D41 2.47541 -0.00048 0.00000 -0.10497 -0.10034 2.37507 D42 -1.09922 -0.00151 0.00000 -0.16759 -0.16274 -1.26196 D43 2.26358 -0.00034 0.00000 -0.10472 -0.09963 2.16395 D44 -2.03909 -0.00158 0.00000 -0.15395 -0.14986 -2.18896 D45 -2.29427 -0.00120 0.00000 -0.13971 -0.13360 -2.42787 D46 0.58803 -0.00083 0.00000 -0.13294 -0.12837 0.45966 D47 0.10867 0.00032 0.00000 0.00861 0.00886 0.11753 D48 -3.05260 0.00009 0.00000 -0.00551 -0.00539 -3.05798 D49 -3.06408 0.00039 0.00000 0.01421 0.01421 -3.04987 D50 0.05784 0.00016 0.00000 0.00009 -0.00003 0.05781 D51 1.79590 -0.00085 0.00000 -0.00608 -0.00660 1.78929 D52 -1.69560 0.00007 0.00000 -0.00413 -0.00347 -1.69907 D53 -1.64860 -0.00101 0.00000 -0.03549 -0.03632 -1.68492 D54 -1.62844 0.00132 0.00000 0.04497 0.04656 -1.58188 D55 1.83679 0.00077 0.00000 0.04194 0.04229 1.87908 D56 1.61486 -0.00117 0.00000 -0.04568 -0.04708 1.56779 D57 -1.83589 -0.00084 0.00000 -0.02233 -0.02262 -1.85851 D58 -1.79776 0.00099 0.00000 0.04288 0.04348 -1.75428 D59 1.67558 0.00037 0.00000 0.01914 0.01850 1.69408 D60 -0.11585 0.00076 0.00000 0.02635 0.02676 -0.08909 D61 -1.06299 0.00121 0.00000 0.02879 0.02814 -1.03485 D62 -1.96795 0.00010 0.00000 -0.02165 -0.02368 -1.99163 D63 0.11927 -0.00088 0.00000 -0.02364 -0.02377 0.09550 D64 1.65761 0.00073 0.00000 0.03161 0.03253 1.69013 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.380750 0.001800 NO RMS Displacement 0.068558 0.001200 NO Predicted change in Energy=-7.927099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.166165 0.712259 0.370482 2 6 0 2.031450 1.405969 0.148249 3 6 0 0.798134 0.728310 -0.269932 4 6 0 0.803653 -0.734206 -0.287348 5 6 0 2.041570 -1.421518 0.101788 6 6 0 3.172447 -0.728444 0.344540 7 1 0 -1.031803 1.212896 -1.351959 8 1 0 4.105497 1.213067 0.604799 9 1 0 1.997944 2.488893 0.241834 10 6 0 -0.337954 1.434452 -0.561962 11 6 0 -0.325339 -1.439344 -0.602402 12 1 0 2.012234 -2.506678 0.161787 13 1 0 4.116214 -1.229609 0.558828 14 1 0 -0.416909 -2.470566 -0.272212 15 16 0 -1.897835 0.013730 0.567846 16 1 0 -0.418220 2.462883 -0.215191 17 1 0 -1.025300 -1.189459 -1.376736 18 8 0 -3.141717 0.021928 -0.129241 19 8 0 -1.652314 0.025051 1.966830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348406 0.000000 3 C 2.453153 1.468048 0.000000 4 C 2.847185 2.505510 1.462630 0.000000 5 C 2.426914 2.827887 2.511189 1.468422 0.000000 6 C 1.440949 2.428193 2.852555 2.451633 1.348393 7 H 4.565126 3.416346 2.180430 2.879844 4.301062 8 H 1.089981 2.132444 3.455256 3.935730 3.384354 9 H 2.130193 1.087477 2.191142 3.477749 3.913162 10 C 3.697278 2.473720 1.369166 2.466122 3.776144 11 C 4.215032 3.770111 2.464031 1.367881 2.469506 12 H 3.425882 3.912718 3.482178 2.191814 1.087214 13 H 2.170004 3.385423 3.940806 3.454635 2.133041 14 H 4.835478 4.604212 3.421862 2.122485 2.698981 15 S 5.115759 4.189711 2.912172 2.930666 4.218538 16 H 4.031812 2.692589 2.119258 3.423384 4.608645 17 H 4.923178 4.290169 2.868409 2.176946 3.412562 18 O 6.365191 5.362297 4.005146 4.020283 5.385478 19 O 5.122336 4.334085 3.391515 3.419000 4.383574 6 7 8 9 10 6 C 0.000000 7 H 4.931797 0.000000 8 H 2.169742 5.497340 0.000000 9 H 3.426553 3.653453 2.490231 0.000000 10 C 4.221704 1.074527 4.599413 2.685956 0.000000 11 C 3.692775 2.845224 5.303293 4.641274 2.874108 12 H 2.131106 5.039128 4.291214 4.996233 4.645396 13 H 1.089855 6.009910 2.443133 4.291249 5.309709 14 H 4.037184 3.887394 5.898343 5.540036 3.916548 15 S 5.129177 2.423563 6.122072 4.627074 2.393354 16 H 4.836398 1.797552 4.764287 2.459146 1.088284 17 H 4.560308 2.402491 6.001974 5.028922 2.832175 18 O 6.376221 2.713886 7.381039 5.713119 3.169157 19 O 5.145668 3.579157 6.034807 4.729748 3.179424 11 12 13 14 15 11 C 0.000000 12 H 2.680939 0.000000 13 H 4.595633 2.493047 0.000000 14 H 1.086660 2.467872 4.772820 0.000000 15 S 2.440010 4.669687 6.141235 3.011738 0.000000 16 H 3.922490 5.544885 5.898703 4.933778 2.966607 17 H 1.073304 3.650854 5.493924 1.797595 2.447525 18 O 3.207987 5.748196 7.397118 3.695612 1.425917 19 O 3.241337 4.805908 6.068984 3.573183 1.420410 16 17 18 19 16 H 0.000000 17 H 3.880378 0.000000 18 O 3.658290 2.739147 0.000000 19 O 3.496745 3.612149 2.571350 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 -3.048869 0.743712 -0.298711 2 6 0 -1.921029 1.418692 0.002251 3 6 0 -0.715637 0.715747 0.458391 4 6 0 -0.733918 -0.746436 0.427185 5 6 0 -1.956461 -1.408573 -0.045284 6 6 0 -3.068160 -0.696940 -0.320723 7 1 0 1.061997 1.146909 1.645149 8 1 0 -3.971252 1.261045 -0.562594 9 1 0 -1.874090 2.503712 -0.053731 10 6 0 0.410199 1.400864 0.829505 11 6 0 0.372198 -1.472463 0.774306 12 1 0 -1.933003 -2.491436 -0.139574 13 1 0 -4.004125 -1.181611 -0.597935 14 1 0 0.471711 -2.493221 0.415169 15 16 0 2.012823 0.002547 -0.267970 16 1 0 0.516009 2.439216 0.521302 17 1 0 1.034718 -1.254799 1.590193 18 8 0 3.220452 -0.024131 0.489763 19 8 0 1.837413 0.061857 -1.676260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1644819 0.6301340 0.5770193 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7302771099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.103879153818E-01 A.U. after 17 cycles Convg = 0.4038D-08 -V/T = 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005069215 0.004636904 0.002337403 2 6 -0.011081684 -0.000114726 0.001480640 3 6 0.004626401 -0.003012167 -0.003393448 4 6 0.004021675 0.001950309 -0.004771004 5 6 -0.010920914 0.000913529 0.002476981 6 6 0.004901126 -0.004729518 0.002363655 7 1 -0.002692098 -0.003007145 -0.002351203 8 1 0.000391230 0.000731830 0.000120970 9 1 -0.000338930 0.001148746 -0.001333320 10 6 0.002877450 0.007060932 0.003267826 11 6 0.001640464 -0.005604991 0.004325807 12 1 -0.000283496 -0.001129722 -0.001596628 13 1 0.000401337 -0.000742719 0.000033215 14 1 -0.000400446 -0.001128597 -0.003333426 15 16 0.004314018 -0.000773782 0.003991293 16 1 -0.001043190 0.000697305 -0.002935453 17 1 -0.003446894 0.003134277 -0.001849006 18 8 0.002260727 0.000063174 -0.000218223 19 8 -0.000295991 -0.000093640 0.001383920 ------------------------------------------------------------------- Cartesian Forces: Max 0.011081684 RMS 0.003461007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006851533 RMS 0.001496723 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02765 -0.00017 0.00077 0.00139 0.00293 Eigenvalues --- 0.00396 0.00648 0.00766 0.00864 0.00906 Eigenvalues --- 0.01037 0.01207 0.01304 0.01617 0.01809 Eigenvalues --- 0.01913 0.02175 0.02265 0.02615 0.02624 Eigenvalues --- 0.02764 0.03801 0.03884 0.04616 0.04923 Eigenvalues --- 0.05205 0.06910 0.07719 0.09281 0.10909 Eigenvalues --- 0.11263 0.11426 0.15162 0.17694 0.18554 Eigenvalues --- 0.19314 0.19684 0.20927 0.24995 0.26021 Eigenvalues --- 0.26686 0.28090 0.28428 0.29645 0.36314 Eigenvalues --- 0.38640 0.40305 0.49223 0.49735 0.53723 Eigenvalues --- 0.66705 Eigenvectors required to have negative eigenvalues: R18 R21 R8 R25 R11 1 0.34113 0.30775 0.25191 0.25061 0.23639 D21 R29 D37 D19 D39 1 0.22752 0.22518 -0.20655 0.18376 -0.18031 RFO step: Lambda0=6.609848520D-06 Lambda=-8.90790509D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.05899842 RMS(Int)= 0.00452202 Iteration 2 RMS(Cart)= 0.00241971 RMS(Int)= 0.00112583 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00112582 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54812 0.00571 0.00000 0.01138 0.01050 2.55862 R2 2.72300 0.00685 0.00000 0.00416 0.00244 2.72544 R3 2.05977 0.00070 0.00000 -0.00030 -0.00030 2.05947 R4 2.77421 -0.00453 0.00000 -0.00923 -0.00841 2.76579 R5 2.05503 0.00104 0.00000 0.00188 0.00188 2.05692 R6 2.76397 0.00027 0.00000 0.02170 0.02561 2.78958 R7 2.58735 0.00106 0.00000 0.03050 0.03126 2.61861 R8 5.50321 -0.00213 0.00000 -0.11288 -0.11568 5.38752 R9 2.77492 -0.00459 0.00000 -0.00908 -0.00830 2.76662 R10 2.58492 0.00100 0.00000 0.02653 0.02799 2.61291 R11 5.53816 -0.00245 0.00000 -0.07213 -0.07473 5.46343 R12 2.54809 0.00564 0.00000 0.01067 0.00979 2.55788 R13 2.05454 0.00105 0.00000 0.00186 0.00186 2.05639 R14 2.05953 0.00070 0.00000 -0.00029 -0.00029 2.05924 R15 2.03056 0.00236 0.00000 0.01120 0.01176 2.04232 R16 4.57987 0.00198 0.00000 0.03411 0.03363 4.61350 R17 5.12850 -0.00049 0.00000 -0.02191 -0.02083 5.10767 R18 4.52278 0.00076 0.00000 -0.06556 -0.06564 4.45714 R19 2.05656 -0.00100 0.00000 0.00562 0.00571 2.06227 R20 2.05349 -0.00072 0.00000 0.00254 0.00248 2.05597 R21 4.61095 0.00017 0.00000 0.03495 0.03513 4.64608 R22 2.02825 0.00243 0.00000 0.01296 0.01342 2.04167 R23 5.69136 0.00012 0.00000 0.04701 0.04808 5.73944 R24 6.75234 0.00112 0.00000 0.10821 0.10895 6.86128 R25 5.60608 0.00007 0.00000 -0.07253 -0.07214 5.53394 R26 4.62515 0.00146 0.00000 0.06394 0.06325 4.68841 R27 2.69459 -0.00055 0.00000 -0.00347 -0.00370 2.69089 R28 2.68419 -0.00043 0.00000 -0.00911 -0.01009 2.67409 R29 6.60789 0.00121 0.00000 -0.01879 -0.01777 6.59012 R30 5.17624 -0.00100 0.00000 0.03710 0.03671 5.21294 A1 2.11190 -0.00262 0.00000 0.00031 -0.00014 2.11176 A2 2.12265 0.00083 0.00000 -0.00343 -0.00322 2.11943 A3 2.04823 0.00179 0.00000 0.00329 0.00349 2.05172 A4 2.11348 0.00135 0.00000 0.00158 0.00372 2.11720 A5 2.12240 0.00003 0.00000 -0.00283 -0.00389 2.11852 A6 2.04688 -0.00138 0.00000 0.00116 0.00008 2.04696 A7 2.05081 0.00129 0.00000 -0.00153 -0.00347 2.04734 A8 2.11739 -0.00168 0.00000 0.01354 0.01662 2.13401 A9 2.51334 -0.00292 0.00000 -0.07981 -0.07967 2.43367 A10 2.11332 0.00028 0.00000 -0.01370 -0.01543 2.09789 A11 2.05788 0.00095 0.00000 0.00247 0.00046 2.05834 A12 2.11190 0.00042 0.00000 -0.01160 -0.01245 2.09946 A13 2.11245 -0.00145 0.00000 0.00909 0.01190 2.12434 A14 2.53085 -0.00299 0.00000 -0.04249 -0.04292 2.48793 A15 2.11082 0.00151 0.00000 0.00089 0.00289 2.11371 A16 2.04773 -0.00146 0.00000 0.00118 0.00013 2.04786 A17 2.12436 -0.00005 0.00000 -0.00177 -0.00281 2.12155 A18 2.11005 -0.00249 0.00000 -0.00020 -0.00065 2.10940 A19 2.04880 0.00174 0.00000 0.00336 0.00358 2.05237 A20 2.12387 0.00075 0.00000 -0.00329 -0.00306 2.12080 A21 1.83513 -0.00105 0.00000 -0.06017 -0.06077 1.77436 A22 2.19724 -0.00059 0.00000 -0.00702 -0.00777 2.18948 A23 2.07215 0.00113 0.00000 0.01905 0.01983 2.09199 A24 1.96220 -0.00015 0.00000 -0.01284 -0.01240 1.94980 A25 2.08147 0.00082 0.00000 0.02905 0.02982 2.11129 A26 2.19495 -0.00045 0.00000 -0.00643 -0.00766 2.18729 A27 1.96622 -0.00013 0.00000 -0.01269 -0.01273 1.95349 A28 1.11157 -0.00043 0.00000 -0.02821 -0.02897 1.08260 A29 0.82289 0.00072 0.00000 0.01982 0.01985 0.84274 A30 0.94164 0.00065 0.00000 0.01906 0.01987 0.96150 A31 1.23126 0.00058 0.00000 0.02130 0.02198 1.25324 A32 0.73737 0.00041 0.00000 0.02316 0.02406 0.76143 A33 1.11746 0.00062 0.00000 0.00655 0.00693 1.12439 A34 2.29899 0.00005 0.00000 0.00864 0.00811 2.30710 A35 1.69246 -0.00033 0.00000 -0.02645 -0.02687 1.66559 A36 1.12157 0.00051 0.00000 0.00647 0.00648 1.12805 A37 0.94339 0.00065 0.00000 0.02065 0.02172 0.96512 A38 0.73000 0.00038 0.00000 0.01228 0.01248 0.74248 A39 1.23864 0.00060 0.00000 0.03199 0.03322 1.27186 A40 0.81492 0.00081 0.00000 0.01268 0.01264 0.82756 A41 2.29553 0.00008 0.00000 0.01163 0.01119 2.30671 A42 1.70127 -0.00031 0.00000 -0.02323 -0.02337 1.67790 A43 1.24976 -0.00003 0.00000 -0.02988 -0.03082 1.21894 A44 1.58228 -0.00032 0.00000 -0.03988 -0.04179 1.54049 A45 0.65047 0.00018 0.00000 0.00875 0.00858 0.65905 A46 1.03152 -0.00082 0.00000 -0.05525 -0.05539 0.97612 A47 2.36668 0.00071 0.00000 0.02016 0.01890 2.38557 A48 1.27351 0.00064 0.00000 0.00332 0.00271 1.27622 A49 1.60831 0.00056 0.00000 0.00531 0.00357 1.61188 A50 1.24972 0.00005 0.00000 -0.02690 -0.02761 1.22211 A51 1.91172 -0.00063 0.00000 -0.02794 -0.02863 1.88309 A52 1.92575 0.00023 0.00000 0.01023 0.01039 1.93614 A53 1.61443 0.00056 0.00000 0.01546 0.01413 1.62857 A54 1.90832 -0.00054 0.00000 -0.01547 -0.01563 1.89268 A55 1.94521 0.00024 0.00000 0.01072 0.01070 1.95591 A56 1.94134 0.00058 0.00000 0.02262 0.01941 1.96075 A57 0.63948 0.00025 0.00000 -0.00648 -0.00651 0.63297 A58 1.87269 -0.00077 0.00000 -0.03152 -0.03144 1.84125 A59 1.58913 -0.00027 0.00000 -0.02551 -0.02694 1.56218 A60 1.87685 -0.00095 0.00000 -0.04864 -0.04960 1.82725 A61 2.38157 0.00076 0.00000 0.01385 0.01296 2.39453 A62 2.25523 0.00022 0.00000 0.01304 0.01358 2.26881 A63 1.12191 -0.00023 0.00000 -0.01373 -0.01449 1.10742 A64 1.85280 -0.00103 0.00000 -0.02595 -0.02581 1.82699 A65 0.91244 -0.00020 0.00000 -0.03887 -0.03987 0.87258 A66 1.54467 0.00008 0.00000 -0.00250 -0.00477 1.53991 D1 -0.11674 0.00007 0.00000 0.01903 0.01866 -0.09807 D2 3.05687 0.00000 0.00000 0.02231 0.02187 3.07874 D3 3.05652 0.00006 0.00000 0.01279 0.01272 3.06924 D4 -0.05305 0.00000 0.00000 0.01607 0.01593 -0.03713 D5 -0.00416 0.00005 0.00000 -0.01061 -0.01053 -0.01468 D6 -3.11324 -0.00003 0.00000 -0.00615 -0.00593 -3.11917 D7 3.10708 0.00005 0.00000 -0.00474 -0.00492 3.10215 D8 -0.00201 -0.00003 0.00000 -0.00028 -0.00032 -0.00234 D9 0.11961 0.00012 0.00000 0.00171 0.00172 0.12133 D10 -3.08342 -0.00174 0.00000 -0.02991 -0.03208 -3.11550 D11 1.95270 -0.00099 0.00000 -0.05808 -0.05668 1.89602 D12 -3.05266 0.00020 0.00000 -0.00151 -0.00144 -3.05410 D13 0.02749 -0.00166 0.00000 -0.03313 -0.03524 -0.00775 D14 -1.21957 -0.00090 0.00000 -0.06130 -0.05984 -1.27941 D15 -0.00922 0.00007 0.00000 -0.02956 -0.02925 -0.03847 D16 3.08582 -0.00201 0.00000 -0.03042 -0.03112 3.05470 D17 -3.08953 0.00200 0.00000 0.00097 0.00263 -3.08689 D18 0.00551 -0.00008 0.00000 0.00012 0.00076 0.00628 D19 2.47132 0.00354 0.00000 0.06988 0.07100 2.54232 D20 -0.30389 0.00220 0.00000 0.07482 0.07423 -0.22966 D21 -0.73391 0.00164 0.00000 0.03760 0.03671 -0.69720 D22 2.77407 0.00030 0.00000 0.04254 0.03994 2.81401 D23 2.18207 0.00029 0.00000 0.08366 0.08217 2.26424 D24 -2.38698 -0.00107 0.00000 -0.00176 -0.00205 -2.38903 D25 -2.17884 -0.00137 0.00000 -0.01579 -0.01636 -2.19520 D26 1.24623 0.00065 0.00000 0.09176 0.09046 1.33669 D27 -2.86366 -0.00148 0.00000 -0.00163 -0.00189 -2.86555 D28 2.42582 -0.00081 0.00000 0.01117 0.00963 2.43545 D29 -0.44071 -0.00063 0.00000 0.02806 0.02724 -0.41347 D30 -0.10726 -0.00023 0.00000 0.03884 0.03840 -0.06886 D31 3.05904 -0.00020 0.00000 0.02581 0.02551 3.08455 D32 3.08090 0.00181 0.00000 0.04027 0.04099 3.12188 D33 -0.03599 0.00184 0.00000 0.02724 0.02810 -0.00789 D34 -1.91975 0.00097 0.00000 0.11319 0.11259 -1.80717 D35 1.24655 0.00100 0.00000 0.10016 0.09970 1.34625 D36 -2.75722 -0.00058 0.00000 -0.03200 -0.02903 -2.78625 D37 0.70950 -0.00149 0.00000 -0.06896 -0.06685 0.64266 D38 0.33636 -0.00266 0.00000 -0.03308 -0.03131 0.30505 D39 -2.48010 -0.00357 0.00000 -0.07004 -0.06913 -2.54923 D40 2.85866 0.00132 0.00000 0.00204 0.00210 2.86076 D41 2.37507 0.00092 0.00000 -0.00540 -0.00482 2.37025 D42 -1.26196 -0.00068 0.00000 -0.10511 -0.10366 -1.36563 D43 2.16395 0.00130 0.00000 0.00291 0.00396 2.16790 D44 -2.18896 -0.00039 0.00000 -0.08222 -0.08112 -2.27008 D45 -2.42787 0.00050 0.00000 -0.03870 -0.03753 -2.46540 D46 0.45966 0.00049 0.00000 -0.03241 -0.03129 0.42837 D47 0.11753 -0.00007 0.00000 -0.01926 -0.01897 0.09856 D48 -3.05798 0.00002 0.00000 -0.02379 -0.02362 -3.08160 D49 -3.04987 -0.00012 0.00000 -0.00561 -0.00549 -3.05535 D50 0.05781 -0.00002 0.00000 -0.01014 -0.01014 0.04766 D51 1.78929 -0.00115 0.00000 0.02270 0.02107 1.81037 D52 -1.69907 0.00036 0.00000 0.02374 0.02388 -1.67519 D53 -1.68492 -0.00159 0.00000 -0.07089 -0.06950 -1.75442 D54 -1.58188 0.00150 0.00000 0.05498 0.05531 -1.52657 D55 1.87908 0.00046 0.00000 0.05917 0.05827 1.93735 D56 1.56779 -0.00131 0.00000 -0.05854 -0.05780 1.50999 D57 -1.85851 -0.00060 0.00000 -0.02626 -0.02498 -1.88349 D58 -1.75428 0.00109 0.00000 0.03793 0.03869 -1.71560 D59 1.69408 0.00008 0.00000 -0.00363 -0.00306 1.69101 D60 -0.08909 0.00142 0.00000 0.08631 0.08672 -0.00237 D61 -1.03485 0.00075 0.00000 0.05432 0.05456 -0.98028 D62 -1.99163 -0.00095 0.00000 -0.03951 -0.03833 -2.02997 D63 0.09550 -0.00162 0.00000 -0.07904 -0.07855 0.01695 D64 1.69013 0.00138 0.00000 0.07025 0.06951 1.75964 Item Value Threshold Converged? Maximum Force 0.006852 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.365327 0.001800 NO RMS Displacement 0.059158 0.001200 NO Predicted change in Energy=-4.169352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.138343 0.712585 0.430135 2 6 0 2.006469 1.404095 0.158302 3 6 0 0.796131 0.727767 -0.310500 4 6 0 0.807661 -0.748301 -0.324816 5 6 0 2.038773 -1.428510 0.081471 6 6 0 3.157569 -0.728753 0.382791 7 1 0 -1.059740 1.152909 -1.406084 8 1 0 4.059792 1.219987 0.715078 9 1 0 1.969149 2.488200 0.248291 10 6 0 -0.363457 1.418844 -0.623467 11 6 0 -0.335453 -1.451454 -0.657536 12 1 0 2.019564 -2.515862 0.119751 13 1 0 4.092671 -1.229517 0.632328 14 1 0 -0.456601 -2.492870 -0.366922 15 16 0 -1.803749 0.038271 0.634569 16 1 0 -0.471104 2.462978 -0.324895 17 1 0 -1.054836 -1.155520 -1.407328 18 8 0 -3.084273 0.059522 0.012099 19 8 0 -1.458991 0.065244 2.006732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353964 0.000000 3 C 2.456568 1.463596 0.000000 4 C 2.852405 2.510647 1.476182 0.000000 5 C 2.432058 2.833831 2.519390 1.464032 0.000000 6 C 1.442243 2.434023 2.859806 2.454213 1.353573 7 H 4.603204 3.451382 2.196658 2.875921 4.298526 8 H 1.089824 2.135422 3.456236 3.941052 3.391240 9 H 2.133750 1.088473 2.188000 3.486035 3.920879 10 C 3.724444 2.495582 1.385706 2.481376 3.791447 11 C 4.234779 3.782109 2.479903 1.382692 2.486686 12 H 3.430871 3.920168 3.493284 2.188749 1.088195 13 H 2.173335 3.393059 3.948045 3.455283 2.135776 14 H 4.881994 4.639925 3.456157 2.154914 2.749693 15 S 4.992071 4.075545 2.850954 2.891121 4.149981 16 H 4.081918 2.737350 2.148733 3.456523 4.648472 17 H 4.944576 4.286538 2.859349 2.192385 3.444047 18 O 6.270741 5.267343 3.950716 3.989140 5.335227 19 O 4.903080 4.149534 3.300618 3.351968 4.262897 6 7 8 9 10 6 C 0.000000 7 H 4.952416 0.000000 8 H 2.173018 5.541970 0.000000 9 H 3.432086 3.700558 2.489385 0.000000 10 C 4.245275 1.080750 4.625622 2.710081 0.000000 11 C 3.715614 2.804928 5.323424 4.653234 2.870637 12 H 2.134949 5.026944 4.298083 5.005966 4.659729 13 H 1.089701 6.031452 2.451122 4.298633 5.333659 14 H 4.091016 3.838663 5.945909 5.574388 3.921223 15 S 5.026570 2.441359 5.981977 4.515100 2.358617 16 H 4.884182 1.797705 4.812025 2.506794 1.091306 17 H 4.596848 2.308434 6.025533 5.016199 2.778451 18 O 6.302332 2.702864 7.271762 5.611715 3.107175 19 O 4.957847 3.604127 5.784356 4.551371 3.154421 11 12 13 14 15 11 C 0.000000 12 H 2.698749 0.000000 13 H 4.617498 2.493028 0.000000 14 H 1.087971 2.523643 4.826017 0.000000 15 S 2.458599 4.626701 6.031174 3.037180 0.000000 16 H 3.930882 5.584800 5.948012 4.956047 2.928433 17 H 1.080406 3.692484 5.537373 1.796896 2.480997 18 O 3.207409 5.717810 7.318117 3.682800 1.423960 19 O 3.265125 4.724739 5.863987 3.630835 1.415069 16 17 18 19 16 H 0.000000 17 H 3.821770 0.000000 18 O 3.566345 2.758571 0.000000 19 O 3.487339 3.648207 2.572963 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 -2.979560 0.779693 -0.325004 2 6 0 -1.851116 1.428054 0.048439 3 6 0 -0.680895 0.697724 0.537635 4 6 0 -0.721151 -0.775860 0.459891 5 6 0 -1.941195 -1.402560 -0.052095 6 6 0 -3.028626 -0.661072 -0.368085 7 1 0 1.120828 1.014077 1.753786 8 1 0 -3.874496 1.323846 -0.626175 9 1 0 -1.788454 2.514527 0.027849 10 6 0 0.472989 1.342535 0.953510 11 6 0 0.388797 -1.523188 0.808249 12 1 0 -1.940556 -2.485729 -0.156568 13 1 0 -3.958209 -1.124819 -0.697117 14 1 0 0.505706 -2.547434 0.460497 15 16 0 1.952694 0.009358 -0.309893 16 1 0 0.616369 2.400244 0.726262 17 1 0 1.072120 -1.289472 1.611819 18 8 0 3.197907 -0.035764 0.379359 19 8 0 1.683110 0.127399 -1.694022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1032529 0.6504672 0.5981202 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5264721817 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.784227394706E-02 A.U. after 17 cycles Convg = 0.8334D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147905 0.004508438 0.000952824 2 6 -0.007437495 -0.001922447 -0.000463646 3 6 -0.008743817 -0.005269287 -0.005165646 4 6 -0.009309727 0.002934711 -0.009732153 5 6 -0.007608108 0.002943896 0.002918782 6 6 0.000109958 -0.004558436 0.001879915 7 1 0.000317993 -0.002394243 -0.000788581 8 1 0.000190002 0.000428598 0.000101842 9 1 -0.000339158 0.000565041 -0.000918116 10 6 0.013855062 -0.000963824 0.006865254 11 6 0.010760775 0.004692982 0.008153164 12 1 -0.000123872 -0.000531388 -0.001654016 13 1 0.000327500 -0.000414422 -0.000340558 14 1 0.002204147 0.001692149 -0.002703713 15 16 0.003951255 -0.001470854 -0.003828964 16 1 0.000992534 -0.002523956 -0.002297309 17 1 -0.000211415 0.002254485 0.000664192 18 8 0.000262777 -0.000023738 -0.000258451 19 8 0.000653686 0.000052296 0.006615182 ------------------------------------------------------------------- Cartesian Forces: Max 0.013855062 RMS 0.004325534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011969040 RMS 0.002102582 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02758 -0.00395 0.00062 0.00169 0.00303 Eigenvalues --- 0.00455 0.00742 0.00860 0.00891 0.00930 Eigenvalues --- 0.01062 0.01205 0.01326 0.01630 0.01796 Eigenvalues --- 0.01910 0.02163 0.02268 0.02616 0.02628 Eigenvalues --- 0.02728 0.03739 0.04039 0.04524 0.04844 Eigenvalues --- 0.05172 0.06836 0.07600 0.09359 0.10909 Eigenvalues --- 0.11266 0.11427 0.15182 0.18087 0.18458 Eigenvalues --- 0.19192 0.19551 0.21115 0.25220 0.26022 Eigenvalues --- 0.26696 0.28089 0.28966 0.29330 0.36378 Eigenvalues --- 0.38348 0.39908 0.49243 0.49720 0.53756 Eigenvalues --- 0.66894 Eigenvectors required to have negative eigenvalues: R18 R21 R25 R8 D21 1 0.33147 0.31197 0.23890 0.23299 0.23028 R11 R29 D37 D19 D39 1 0.22451 0.22296 -0.21404 0.19289 -0.19027 RFO step: Lambda0=8.944715858D-05 Lambda=-1.05036751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.04461638 RMS(Int)= 0.00212332 Iteration 2 RMS(Cart)= 0.00144311 RMS(Int)= 0.00067973 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00067972 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55862 -0.00016 0.00000 -0.00740 -0.00856 2.55006 R2 2.72544 0.00365 0.00000 -0.00121 -0.00319 2.72225 R3 2.05947 0.00039 0.00000 -0.00028 -0.00028 2.05919 R4 2.76579 -0.00627 0.00000 0.00114 0.00187 2.76766 R5 2.05692 0.00050 0.00000 0.00290 0.00290 2.05982 R6 2.78958 -0.00492 0.00000 -0.01572 -0.01252 2.77706 R7 2.61861 -0.01141 0.00000 -0.04432 -0.04505 2.57356 R8 5.38752 -0.00628 0.00000 -0.12916 -0.12961 5.25791 R9 2.76662 -0.00588 0.00000 0.00335 0.00443 2.77105 R10 2.61291 -0.01197 0.00000 -0.04910 -0.04929 2.56361 R11 5.46343 -0.00666 0.00000 -0.08757 -0.08717 5.37626 R12 2.55788 0.00003 0.00000 -0.00639 -0.00724 2.55065 R13 2.05639 0.00047 0.00000 0.00276 0.00276 2.05915 R14 2.05924 0.00039 0.00000 -0.00024 -0.00024 2.05899 R15 2.04232 0.00129 0.00000 0.00537 0.00542 2.04774 R16 4.61350 0.00031 0.00000 -0.00377 -0.00383 4.60967 R17 5.10767 0.00058 0.00000 -0.04967 -0.04972 5.05795 R18 4.45714 0.00063 0.00000 -0.06573 -0.06588 4.39126 R19 2.06227 -0.00139 0.00000 -0.01127 -0.01128 2.05099 R20 2.05597 -0.00072 0.00000 -0.00704 -0.00688 2.04909 R21 4.64608 -0.00059 0.00000 0.01892 0.01959 4.66567 R22 2.04167 0.00046 0.00000 -0.00172 -0.00162 2.04005 R23 5.73944 -0.00124 0.00000 0.07695 0.07660 5.81604 R24 6.86128 0.00112 0.00000 0.14247 0.14232 7.00361 R25 5.53394 -0.00109 0.00000 -0.05201 -0.05216 5.48178 R26 4.68841 -0.00061 0.00000 0.00965 0.00980 4.69820 R27 2.69089 -0.00040 0.00000 0.00305 0.00311 2.69400 R28 2.67409 0.00473 0.00000 0.01803 0.01813 2.69223 R29 6.59012 0.00128 0.00000 -0.00418 -0.00434 6.58577 R30 5.21294 -0.00024 0.00000 -0.01805 -0.01796 5.19499 A1 2.11176 -0.00214 0.00000 -0.00955 -0.01032 2.10144 A2 2.11943 0.00078 0.00000 0.00475 0.00514 2.12457 A3 2.05172 0.00136 0.00000 0.00484 0.00523 2.05695 A4 2.11720 0.00112 0.00000 0.01646 0.01836 2.13556 A5 2.11852 0.00007 0.00000 -0.00637 -0.00733 2.11118 A6 2.04696 -0.00119 0.00000 -0.00996 -0.01091 2.03605 A7 2.04734 0.00124 0.00000 -0.00220 -0.00307 2.04427 A8 2.13401 -0.00337 0.00000 -0.01787 -0.01831 2.11570 A9 2.43367 -0.00242 0.00000 -0.07140 -0.07237 2.36130 A10 2.09789 0.00201 0.00000 0.01558 0.01561 2.11350 A11 2.05834 0.00074 0.00000 -0.01152 -0.01453 2.04380 A12 2.09946 0.00201 0.00000 0.01541 0.01526 2.11472 A13 2.12434 -0.00284 0.00000 -0.00650 -0.00498 2.11937 A14 2.48793 -0.00273 0.00000 -0.05751 -0.05917 2.42876 A15 2.11371 0.00117 0.00000 0.01928 0.02191 2.13562 A16 2.04786 -0.00120 0.00000 -0.01200 -0.01331 2.03455 A17 2.12155 0.00003 0.00000 -0.00732 -0.00864 2.11291 A18 2.10940 -0.00210 0.00000 -0.00817 -0.00861 2.10079 A19 2.05237 0.00134 0.00000 0.00428 0.00449 2.05686 A20 2.12080 0.00078 0.00000 0.00418 0.00438 2.12518 A21 1.77436 0.00009 0.00000 -0.03237 -0.03266 1.74170 A22 2.18948 -0.00156 0.00000 -0.03309 -0.03328 2.15619 A23 2.09199 0.00215 0.00000 0.01328 0.01320 2.10519 A24 1.94980 -0.00048 0.00000 0.01254 0.01254 1.96235 A25 2.11129 0.00116 0.00000 0.00291 0.00323 2.11452 A26 2.18729 -0.00091 0.00000 -0.01896 -0.01934 2.16794 A27 1.95349 -0.00033 0.00000 0.01571 0.01576 1.96925 A28 1.08260 0.00045 0.00000 -0.02679 -0.02680 1.05580 A29 0.84274 -0.00169 0.00000 0.00052 0.00003 0.84278 A30 0.96150 -0.00183 0.00000 0.00769 0.00785 0.96936 A31 1.25324 -0.00165 0.00000 -0.00299 -0.00283 1.25041 A32 0.76143 -0.00125 0.00000 0.00613 0.00595 0.76738 A33 1.12439 -0.00184 0.00000 0.00168 0.00165 1.12603 A34 2.30710 -0.00151 0.00000 -0.01739 -0.01787 2.28924 A35 1.66559 0.00098 0.00000 0.02584 0.02625 1.69184 A36 1.12805 -0.00192 0.00000 -0.00404 -0.00411 1.12393 A37 0.96512 -0.00174 0.00000 0.01001 0.01057 0.97569 A38 0.74248 -0.00145 0.00000 -0.01012 -0.01064 0.73183 A39 1.27186 -0.00148 0.00000 0.01221 0.01272 1.28458 A40 0.82756 -0.00169 0.00000 -0.00445 -0.00480 0.82276 A41 2.30671 -0.00154 0.00000 -0.01683 -0.01712 2.28959 A42 1.67790 0.00105 0.00000 0.03252 0.03282 1.71073 A43 1.21894 -0.00160 0.00000 -0.00778 -0.00792 1.21102 A44 1.54049 -0.00161 0.00000 -0.01943 -0.01953 1.52096 A45 0.65905 -0.00001 0.00000 0.00841 0.00838 0.66743 A46 0.97612 -0.00136 0.00000 -0.01293 -0.01293 0.96320 A47 2.38557 -0.00028 0.00000 0.02511 0.02505 2.41063 A48 1.27622 -0.00208 0.00000 0.00908 0.00920 1.28542 A49 1.61188 -0.00214 0.00000 -0.00246 -0.00239 1.60949 A50 1.22211 -0.00140 0.00000 0.00150 0.00151 1.22362 A51 1.88309 0.00056 0.00000 -0.02221 -0.02262 1.86047 A52 1.93614 -0.00055 0.00000 0.02107 0.02117 1.95732 A53 1.62857 -0.00218 0.00000 0.00965 0.00969 1.63826 A54 1.89268 0.00055 0.00000 -0.01276 -0.01274 1.87994 A55 1.95591 -0.00039 0.00000 0.02849 0.02846 1.98437 A56 1.96075 -0.00226 0.00000 -0.00138 -0.00141 1.95935 A57 0.63297 0.00003 0.00000 -0.00722 -0.00722 0.62575 A58 1.84125 0.00078 0.00000 -0.00459 -0.00463 1.83662 A59 1.56218 -0.00155 0.00000 0.00045 0.00047 1.56265 A60 1.82725 0.00057 0.00000 -0.02307 -0.02338 1.80387 A61 2.39453 -0.00023 0.00000 0.02650 0.02642 2.42095 A62 2.26881 0.00062 0.00000 -0.01332 -0.01349 2.25531 A63 1.10742 0.00074 0.00000 -0.00252 -0.00247 1.10495 A64 1.82699 0.00014 0.00000 0.00723 0.00750 1.83449 A65 0.87258 -0.00125 0.00000 -0.00475 -0.00481 0.86776 A66 1.53991 -0.00221 0.00000 -0.01682 -0.01672 1.52319 D1 -0.09807 0.00014 0.00000 0.02576 0.02603 -0.07204 D2 3.07874 -0.00007 0.00000 0.02144 0.02185 3.10059 D3 3.06924 0.00014 0.00000 0.02368 0.02366 3.09291 D4 -0.03713 -0.00007 0.00000 0.01936 0.01948 -0.01765 D5 -0.01468 0.00023 0.00000 0.00054 0.00038 -0.01430 D6 -3.11917 -0.00021 0.00000 -0.00836 -0.00865 -3.12782 D7 3.10215 0.00022 0.00000 0.00255 0.00267 3.10482 D8 -0.00234 -0.00022 0.00000 -0.00634 -0.00636 -0.00869 D9 0.12133 -0.00028 0.00000 -0.02450 -0.02457 0.09676 D10 -3.11550 -0.00161 0.00000 -0.07763 -0.07712 3.09056 D11 1.89602 -0.00042 0.00000 -0.06363 -0.06307 1.83295 D12 -3.05410 -0.00006 0.00000 -0.02031 -0.02052 -3.07462 D13 -0.00775 -0.00138 0.00000 -0.07344 -0.07307 -0.08082 D14 -1.27941 -0.00019 0.00000 -0.05944 -0.05902 -1.33843 D15 -0.03847 0.00042 0.00000 -0.00001 -0.00035 -0.03882 D16 3.05470 -0.00171 0.00000 -0.06047 -0.06084 2.99386 D17 -3.08689 0.00203 0.00000 0.05386 0.05407 -3.03282 D18 0.00628 -0.00010 0.00000 -0.00660 -0.00642 -0.00014 D19 2.54232 0.00185 0.00000 0.05986 0.06005 2.60237 D20 -0.22966 0.00148 0.00000 0.08175 0.08185 -0.14780 D21 -0.69720 0.00044 0.00000 0.00422 0.00433 -0.69287 D22 2.81401 0.00007 0.00000 0.02611 0.02614 2.84014 D23 2.26424 -0.00055 0.00000 0.03817 0.03748 2.30172 D24 -2.38903 -0.00003 0.00000 0.01864 0.01807 -2.37097 D25 -2.19520 -0.00027 0.00000 0.01258 0.01193 -2.18326 D26 1.33669 -0.00203 0.00000 0.02802 0.02707 1.36375 D27 -2.86555 -0.00075 0.00000 0.01941 0.01883 -2.84672 D28 2.43545 -0.00029 0.00000 0.01708 0.01605 2.45150 D29 -0.41347 -0.00086 0.00000 0.03375 0.03305 -0.38042 D30 -0.06886 -0.00030 0.00000 0.02526 0.02592 -0.04295 D31 3.08455 -0.00007 0.00000 0.02896 0.02955 3.11410 D32 3.12188 0.00171 0.00000 0.08599 0.08598 -3.07532 D33 -0.00789 0.00194 0.00000 0.08970 0.08961 0.08172 D34 -1.80717 0.00029 0.00000 0.11821 0.11738 -1.68978 D35 1.34625 0.00053 0.00000 0.12191 0.12101 1.46726 D36 -2.78625 -0.00037 0.00000 -0.02257 -0.02275 -2.80900 D37 0.64266 0.00000 0.00000 -0.02364 -0.02373 0.61892 D38 0.30505 -0.00247 0.00000 -0.08547 -0.08610 0.21895 D39 -2.54923 -0.00210 0.00000 -0.08655 -0.08708 -2.63631 D40 2.86076 0.00045 0.00000 -0.04358 -0.04281 2.81795 D41 2.37025 -0.00048 0.00000 -0.05350 -0.05234 2.31792 D42 -1.36563 0.00193 0.00000 -0.06230 -0.06113 -1.42676 D43 2.16790 0.00009 0.00000 -0.04803 -0.04684 2.12106 D44 -2.27008 0.00032 0.00000 -0.05751 -0.05667 -2.32675 D45 -2.46540 -0.00008 0.00000 -0.06484 -0.06347 -2.52886 D46 0.42837 0.00066 0.00000 -0.05499 -0.05421 0.37417 D47 0.09856 -0.00020 0.00000 -0.02615 -0.02649 0.07208 D48 -3.08160 0.00026 0.00000 -0.01692 -0.01711 -3.09871 D49 -3.05535 -0.00045 0.00000 -0.03004 -0.03029 -3.08565 D50 0.04766 0.00001 0.00000 -0.02080 -0.02092 0.02675 D51 1.81037 -0.00062 0.00000 0.01425 0.01370 1.82407 D52 -1.67519 0.00023 0.00000 -0.00505 -0.00546 -1.68065 D53 -1.75442 0.00046 0.00000 -0.02711 -0.02715 -1.78157 D54 -1.52657 0.00005 0.00000 0.00875 0.00864 -1.51793 D55 1.93735 0.00004 0.00000 0.03716 0.03750 1.97485 D56 1.50999 0.00003 0.00000 -0.00549 -0.00582 1.50417 D57 -1.88349 -0.00042 0.00000 -0.00964 -0.01013 -1.89362 D58 -1.71560 0.00035 0.00000 0.04091 0.04095 -1.67465 D59 1.69101 0.00046 0.00000 0.04116 0.04128 1.73229 D60 -0.00237 -0.00083 0.00000 -0.00742 -0.00740 -0.00977 D61 -0.98028 0.00138 0.00000 0.01164 0.01156 -0.96872 D62 -2.02997 0.00257 0.00000 -0.01319 -0.01402 -2.04398 D63 0.01695 0.00025 0.00000 0.00091 0.00107 0.01802 D64 1.75964 -0.00078 0.00000 0.01474 0.01458 1.77422 Item Value Threshold Converged? Maximum Force 0.011969 0.000450 NO RMS Force 0.002103 0.000300 NO Maximum Displacement 0.216733 0.001800 NO RMS Displacement 0.045124 0.001200 NO Predicted change in Energy=-4.783169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.095298 0.712334 0.470867 2 6 0 1.974494 1.386613 0.139022 3 6 0 0.776892 0.714325 -0.369690 4 6 0 0.791636 -0.754992 -0.391816 5 6 0 2.022866 -1.417436 0.050332 6 6 0 3.123042 -0.726957 0.417293 7 1 0 -1.064342 1.129176 -1.417287 8 1 0 3.995521 1.226790 0.806028 9 1 0 1.931287 2.473277 0.212582 10 6 0 -0.361505 1.410459 -0.641960 11 6 0 -0.327503 -1.463977 -0.683792 12 1 0 2.015209 -2.507054 0.055624 13 1 0 4.045540 -1.229386 0.706657 14 1 0 -0.415790 -2.509943 -0.411887 15 16 0 -1.717096 0.058593 0.675107 16 1 0 -0.451606 2.454716 -0.360249 17 1 0 -1.074072 -1.152587 -1.398697 18 8 0 -3.017651 0.095044 0.092376 19 8 0 -1.344301 0.100620 2.049489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349435 0.000000 3 C 2.466079 1.464584 0.000000 4 C 2.864285 2.503480 1.469558 0.000000 5 C 2.421339 2.805868 2.504650 1.466374 0.000000 6 C 1.440555 2.421523 2.863748 2.467974 1.349744 7 H 4.587100 3.423871 2.158635 2.836606 4.262627 8 H 1.089678 2.134242 3.464751 3.953122 3.384431 9 H 2.126629 1.090007 2.183021 3.476467 3.895171 10 C 3.698006 2.463207 1.361867 2.466067 3.763174 11 C 4.217243 3.755273 2.462387 1.356606 2.462790 12 H 3.421035 3.894773 3.477298 2.183359 1.089658 13 H 2.174588 3.384508 3.952289 3.466927 2.134792 14 H 4.846655 4.604357 3.438048 2.130289 2.711873 15 S 4.860888 3.959654 2.782367 2.844992 4.068946 16 H 4.038214 2.697420 2.130318 3.442219 4.613583 17 H 4.935266 4.255099 2.823169 2.157025 3.429410 18 O 6.155684 5.156727 3.872411 3.932895 5.262715 19 O 4.751451 4.039562 3.275442 3.354738 4.199873 6 7 8 9 10 6 C 0.000000 7 H 4.934075 0.000000 8 H 2.174732 5.527645 0.000000 9 H 3.421064 3.665634 2.483338 0.000000 10 C 4.222869 1.083619 4.595005 2.667718 0.000000 11 C 3.696193 2.793813 5.305499 4.626833 2.874942 12 H 2.127638 4.987512 4.292590 4.983510 4.634900 13 H 1.089573 6.015384 2.458694 4.292306 5.311270 14 H 4.048445 3.830750 5.908143 5.543574 3.927523 15 S 4.910244 2.439334 5.832308 4.399469 2.323755 16 H 4.848269 1.802728 4.758670 2.450848 1.085335 17 H 4.592902 2.281860 6.018556 4.977478 2.765793 18 O 6.203980 2.676551 7.139658 5.492033 3.053634 19 O 4.827639 3.626960 5.597156 4.442207 3.150471 11 12 13 14 15 11 C 0.000000 12 H 2.668903 0.000000 13 H 4.594767 2.485663 0.000000 14 H 1.084330 2.475546 4.774351 0.000000 15 S 2.468967 4.571259 5.904901 3.077715 0.000000 16 H 3.933985 5.556733 5.910601 4.965057 2.900833 17 H 1.079546 3.673321 5.536139 1.802650 2.486182 18 O 3.204665 5.665858 7.212497 3.716170 1.425604 19 O 3.309481 4.696996 5.711611 3.706150 1.424664 16 17 18 19 16 H 0.000000 17 H 3.805059 0.000000 18 O 3.515325 2.749069 0.000000 19 O 3.485040 3.678796 2.574960 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 -2.904135 0.815004 -0.345270 2 6 0 -1.786391 1.416952 0.112204 3 6 0 -0.641623 0.659932 0.623511 4 6 0 -0.700139 -0.803812 0.506767 5 6 0 -1.921059 -1.380039 -0.065571 6 6 0 -2.976653 -0.621304 -0.428686 7 1 0 1.144221 0.913096 1.809419 8 1 0 -3.767232 1.388764 -0.681814 9 1 0 -1.707430 2.503644 0.143551 10 6 0 0.497903 1.288504 1.024834 11 6 0 0.378368 -1.574718 0.794705 12 1 0 -1.944594 -2.464167 -0.172648 13 1 0 -3.894133 -1.062961 -0.816422 14 1 0 0.452640 -2.593657 0.431361 15 16 0 1.890901 0.017684 -0.333256 16 1 0 0.634995 2.350526 0.848007 17 1 0 1.089098 -1.356265 1.577367 18 8 0 3.154408 -0.044371 0.324046 19 8 0 1.603139 0.198740 -1.716759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0606275 0.6726925 0.6216646 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1315077922 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.575096556213E-02 A.U. after 17 cycles Convg = 0.3454D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002709471 0.004271587 0.001805579 2 6 -0.006549654 0.004024202 -0.001385307 3 6 0.013374378 -0.008132708 0.003585835 4 6 0.013921715 0.008938721 0.000917702 5 6 -0.006638232 -0.003583140 0.000749361 6 6 0.001946422 -0.004804175 0.001737835 7 1 -0.002464179 -0.000186170 -0.001084393 8 1 0.000325459 0.000437328 -0.000056269 9 1 -0.000299604 0.000664691 -0.000517787 10 6 -0.004275411 0.006524734 -0.004677332 11 6 -0.006624639 -0.005299092 -0.001491420 12 1 -0.000086260 -0.000687655 -0.000992997 13 1 0.000362361 -0.000462669 -0.000253685 14 1 -0.000241479 -0.000687276 -0.001990168 15 16 -0.001264866 -0.001963630 0.006751801 16 1 -0.000840795 0.000816257 -0.001083141 17 1 -0.003345780 0.000386192 -0.000309368 18 8 0.000561694 -0.000166325 -0.000019308 19 8 -0.000570602 -0.000090872 -0.001686938 ------------------------------------------------------------------- Cartesian Forces: Max 0.013921715 RMS 0.004082193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007922271 RMS 0.001429037 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02764 -0.00341 0.00016 0.00124 0.00324 Eigenvalues --- 0.00454 0.00744 0.00826 0.00862 0.00925 Eigenvalues --- 0.01068 0.01202 0.01326 0.01655 0.01808 Eigenvalues --- 0.01919 0.02236 0.02312 0.02618 0.02630 Eigenvalues --- 0.02725 0.03755 0.04394 0.04575 0.05026 Eigenvalues --- 0.05162 0.06885 0.07504 0.09424 0.10912 Eigenvalues --- 0.11268 0.11427 0.15204 0.18336 0.18396 Eigenvalues --- 0.19140 0.19504 0.21406 0.25629 0.26022 Eigenvalues --- 0.26730 0.28092 0.29292 0.30615 0.36685 Eigenvalues --- 0.38399 0.39787 0.49272 0.49758 0.53797 Eigenvalues --- 0.67118 Eigenvectors required to have negative eigenvalues: R18 R21 R25 R8 D21 1 0.33416 0.31048 0.24256 0.23342 0.22706 R29 R11 D37 D19 D39 1 0.22536 0.22514 -0.21074 0.18987 -0.18565 RFO step: Lambda0=2.191924850D-05 Lambda=-7.47131570D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.06054706 RMS(Int)= 0.00408280 Iteration 2 RMS(Cart)= 0.00246934 RMS(Int)= 0.00091574 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00091572 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55006 0.00346 0.00000 0.00263 0.00139 2.55145 R2 2.72225 0.00583 0.00000 0.01244 0.01063 2.73288 R3 2.05919 0.00046 0.00000 -0.00011 -0.00011 2.05908 R4 2.76766 -0.00159 0.00000 -0.00493 -0.00442 2.76324 R5 2.05982 0.00064 0.00000 -0.00033 -0.00033 2.05948 R6 2.77706 0.00028 0.00000 0.00852 0.01193 2.78900 R7 2.57356 0.00738 0.00000 0.03616 0.03637 2.60993 R8 5.25791 0.00229 0.00000 -0.07278 -0.07569 5.18222 R9 2.77105 -0.00161 0.00000 -0.00084 0.00033 2.77138 R10 2.56361 0.00792 0.00000 0.03999 0.04044 2.60405 R11 5.37626 0.00171 0.00000 -0.05931 -0.06011 5.31615 R12 2.55065 0.00263 0.00000 0.00394 0.00333 2.55398 R13 2.05915 0.00068 0.00000 0.00011 0.00011 2.05926 R14 2.05899 0.00045 0.00000 0.00017 0.00017 2.05916 R15 2.04774 0.00082 0.00000 -0.00368 -0.00344 2.04430 R16 4.60967 0.00210 0.00000 0.04224 0.04175 4.65142 R17 5.05795 0.00005 0.00000 -0.02186 -0.02223 5.03572 R18 4.39126 0.00113 0.00000 -0.03775 -0.03728 4.35398 R19 2.05099 -0.00055 0.00000 0.00720 0.00702 2.05801 R20 2.04909 -0.00062 0.00000 0.02218 0.02220 2.07129 R21 4.66567 0.00010 0.00000 -0.02695 -0.02617 4.63950 R22 2.04005 0.00099 0.00000 -0.01317 -0.01319 2.02685 R23 5.81604 0.00024 0.00000 0.05057 0.05141 5.86745 R24 7.00361 0.00040 0.00000 0.14831 0.14804 7.15165 R25 5.48178 0.00064 0.00000 -0.04707 -0.04627 5.43551 R26 4.69820 0.00138 0.00000 0.01391 0.01433 4.71253 R27 2.69400 0.00031 0.00000 -0.00045 -0.00042 2.69358 R28 2.69223 -0.00262 0.00000 -0.00619 -0.00618 2.68604 R29 6.58577 0.00063 0.00000 -0.00225 -0.00202 6.58375 R30 5.19499 -0.00080 0.00000 -0.05239 -0.05229 5.14269 A1 2.10144 -0.00148 0.00000 0.00290 0.00195 2.10339 A2 2.12457 0.00049 0.00000 -0.00015 0.00032 2.12489 A3 2.05695 0.00099 0.00000 -0.00288 -0.00242 2.05454 A4 2.13556 0.00033 0.00000 -0.01373 -0.01245 2.12311 A5 2.11118 0.00031 0.00000 0.00865 0.00790 2.11909 A6 2.03605 -0.00064 0.00000 0.00566 0.00492 2.04097 A7 2.04427 0.00108 0.00000 0.01982 0.01935 2.06362 A8 2.11570 -0.00007 0.00000 0.00943 0.00979 2.12549 A9 2.36130 -0.00150 0.00000 -0.06649 -0.06497 2.29634 A10 2.11350 -0.00110 0.00000 -0.03146 -0.03159 2.08192 A11 2.04380 0.00058 0.00000 -0.00576 -0.00963 2.03417 A12 2.11472 -0.00087 0.00000 -0.02483 -0.02593 2.08879 A13 2.11937 0.00020 0.00000 0.02259 0.02436 2.14373 A14 2.42876 -0.00166 0.00000 -0.10218 -0.10082 2.32794 A15 2.13562 0.00076 0.00000 -0.00578 -0.00307 2.13255 A16 2.03455 -0.00080 0.00000 0.00178 0.00030 2.03484 A17 2.11291 0.00004 0.00000 0.00368 0.00224 2.11515 A18 2.10079 -0.00125 0.00000 0.00750 0.00716 2.10795 A19 2.05686 0.00094 0.00000 -0.00466 -0.00460 2.05226 A20 2.12518 0.00032 0.00000 -0.00229 -0.00223 2.12295 A21 1.74170 -0.00056 0.00000 -0.03997 -0.03972 1.70198 A22 2.15619 0.00132 0.00000 0.03288 0.03239 2.18859 A23 2.10519 -0.00068 0.00000 -0.01585 -0.01531 2.08988 A24 1.96235 -0.00013 0.00000 -0.01302 -0.01306 1.94929 A25 2.11452 -0.00075 0.00000 -0.03276 -0.03175 2.08277 A26 2.16794 0.00111 0.00000 0.04524 0.04472 2.21267 A27 1.96925 -0.00018 0.00000 -0.01673 -0.01712 1.95213 A28 1.05580 -0.00049 0.00000 -0.04347 -0.04342 1.01238 A29 0.84278 0.00158 0.00000 0.02090 0.02090 0.86367 A30 0.96936 0.00106 0.00000 0.01383 0.01455 0.98390 A31 1.25041 0.00073 0.00000 0.00687 0.00725 1.25766 A32 0.76738 0.00088 0.00000 0.01292 0.01328 0.78066 A33 1.12603 0.00139 0.00000 0.02047 0.02068 1.14672 A34 2.28924 0.00087 0.00000 0.00048 0.00023 2.28947 A35 1.69184 -0.00079 0.00000 -0.00239 -0.00244 1.68940 A36 1.12393 0.00118 0.00000 0.00767 0.00804 1.13197 A37 0.97569 0.00089 0.00000 0.01085 0.01155 0.98724 A38 0.73183 0.00101 0.00000 0.00205 0.00189 0.73372 A39 1.28458 0.00059 0.00000 0.01614 0.01685 1.30143 A40 0.82276 0.00175 0.00000 0.02231 0.02213 0.84489 A41 2.28959 0.00091 0.00000 -0.00215 -0.00232 2.28727 A42 1.71073 -0.00074 0.00000 0.00989 0.00997 1.72069 A43 1.21102 0.00033 0.00000 -0.02698 -0.02742 1.18359 A44 1.52096 0.00009 0.00000 -0.03498 -0.03573 1.48523 A45 0.66743 -0.00010 0.00000 0.00219 0.00186 0.66929 A46 0.96320 -0.00005 0.00000 -0.02998 -0.03016 0.93304 A47 2.41063 0.00067 0.00000 0.02177 0.02148 2.43210 A48 1.28542 0.00087 0.00000 -0.01037 -0.01113 1.27429 A49 1.60949 0.00074 0.00000 -0.01445 -0.01580 1.59368 A50 1.22362 0.00036 0.00000 -0.01761 -0.01829 1.20534 A51 1.86047 -0.00089 0.00000 -0.03001 -0.03019 1.83028 A52 1.95732 0.00067 0.00000 0.02466 0.02464 1.98196 A53 1.63826 0.00078 0.00000 -0.00252 -0.00362 1.63464 A54 1.87994 -0.00083 0.00000 -0.02759 -0.02776 1.85218 A55 1.98437 0.00074 0.00000 0.04332 0.04349 2.02785 A56 1.95935 0.00069 0.00000 -0.00501 -0.00692 1.95242 A57 0.62575 -0.00001 0.00000 -0.00875 -0.00897 0.61677 A58 1.83662 -0.00088 0.00000 -0.02617 -0.02617 1.81045 A59 1.56265 0.00013 0.00000 -0.01576 -0.01678 1.54587 A60 1.80387 -0.00097 0.00000 -0.03450 -0.03481 1.76906 A61 2.42095 0.00088 0.00000 0.04108 0.04111 2.46206 A62 2.25531 -0.00014 0.00000 -0.00479 -0.00488 2.25043 A63 1.10495 -0.00016 0.00000 0.00483 0.00460 1.10955 A64 1.83449 -0.00067 0.00000 -0.01323 -0.01331 1.82118 A65 0.86776 0.00038 0.00000 -0.01421 -0.01471 0.85306 A66 1.52319 0.00044 0.00000 -0.02363 -0.02429 1.49890 D1 -0.07204 0.00014 0.00000 0.02833 0.02799 -0.04405 D2 3.10059 0.00001 0.00000 0.00485 0.00486 3.10545 D3 3.09291 -0.00001 0.00000 0.03512 0.03477 3.12767 D4 -0.01765 -0.00014 0.00000 0.01164 0.01163 -0.00601 D5 -0.01430 0.00013 0.00000 0.01876 0.01833 0.00403 D6 -3.12782 -0.00025 0.00000 -0.00310 -0.00310 -3.13092 D7 3.10482 0.00027 0.00000 0.01227 0.01185 3.11668 D8 -0.00869 -0.00011 0.00000 -0.00960 -0.00957 -0.01827 D9 0.09676 -0.00019 0.00000 -0.06062 -0.05991 0.03684 D10 3.09056 -0.00092 0.00000 -0.08002 -0.08035 3.01021 D11 1.83295 -0.00022 0.00000 -0.08378 -0.08300 1.74994 D12 -3.07462 -0.00005 0.00000 -0.03802 -0.03770 -3.11232 D13 -0.08082 -0.00078 0.00000 -0.05743 -0.05814 -0.13895 D14 -1.33843 -0.00009 0.00000 -0.06118 -0.06079 -1.39922 D15 -0.03882 0.00014 0.00000 0.04734 0.04673 0.00791 D16 2.99386 -0.00086 0.00000 -0.03309 -0.03298 2.96089 D17 -3.03282 0.00077 0.00000 0.06304 0.06306 -2.96977 D18 -0.00014 -0.00022 0.00000 -0.01738 -0.01665 -0.01679 D19 2.60237 0.00218 0.00000 0.05244 0.05179 2.65416 D20 -0.14780 0.00060 0.00000 0.04287 0.04199 -0.10581 D21 -0.69287 0.00161 0.00000 0.03677 0.03549 -0.65737 D22 2.84014 0.00003 0.00000 0.02719 0.02570 2.86584 D23 2.30172 -0.00086 0.00000 0.02710 0.02582 2.32754 D24 -2.37097 -0.00247 0.00000 -0.04177 -0.04207 -2.41304 D25 -2.18326 -0.00232 0.00000 -0.04174 -0.04238 -2.22565 D26 1.36375 0.00059 0.00000 0.04153 0.04049 1.40424 D27 -2.84672 -0.00215 0.00000 -0.03108 -0.03138 -2.87810 D28 2.45150 -0.00151 0.00000 -0.01201 -0.01303 2.43847 D29 -0.38042 -0.00119 0.00000 0.01057 0.00999 -0.37044 D30 -0.04295 -0.00004 0.00000 -0.00507 -0.00437 -0.04731 D31 3.11410 0.00013 0.00000 0.01794 0.01830 3.13240 D32 -3.07532 0.00103 0.00000 0.07875 0.08151 -2.99381 D33 0.08172 0.00120 0.00000 0.10176 0.10418 0.18590 D34 -1.68978 -0.00018 0.00000 0.07750 0.07586 -1.61392 D35 1.46726 -0.00001 0.00000 0.10051 0.09853 1.56579 D36 -2.80900 -0.00060 0.00000 -0.05784 -0.05681 -2.86580 D37 0.61892 -0.00137 0.00000 -0.03587 -0.03533 0.58359 D38 0.21895 -0.00162 0.00000 -0.14371 -0.14412 0.07484 D39 -2.63631 -0.00239 0.00000 -0.12174 -0.12264 -2.75895 D40 2.81795 0.00211 0.00000 0.00706 0.00781 2.82576 D41 2.31792 0.00253 0.00000 0.01218 0.01322 2.33114 D42 -1.42676 -0.00059 0.00000 -0.07156 -0.07054 -1.49730 D43 2.12106 0.00232 0.00000 0.01013 0.01146 2.13252 D44 -2.32675 0.00093 0.00000 -0.04230 -0.04108 -2.36782 D45 -2.52886 0.00129 0.00000 -0.02209 -0.02046 -2.54932 D46 0.37417 0.00132 0.00000 -0.00985 -0.00865 0.36552 D47 0.07208 -0.00020 0.00000 -0.02946 -0.02917 0.04291 D48 -3.09871 0.00021 0.00000 -0.00675 -0.00690 -3.10561 D49 -3.08565 -0.00038 0.00000 -0.05351 -0.05289 -3.13854 D50 0.02675 0.00003 0.00000 -0.03080 -0.03062 -0.00387 D51 1.82407 -0.00113 0.00000 -0.00205 -0.00227 1.82180 D52 -1.68065 0.00019 0.00000 0.00524 0.00541 -1.67524 D53 -1.78157 -0.00087 0.00000 -0.02683 -0.02673 -1.80830 D54 -1.51793 0.00165 0.00000 0.04905 0.04870 -1.46923 D55 1.97485 -0.00009 0.00000 0.03060 0.03034 2.00518 D56 1.50417 -0.00118 0.00000 -0.01968 -0.02048 1.48369 D57 -1.89362 -0.00028 0.00000 -0.02933 -0.02880 -1.92242 D58 -1.67465 0.00095 0.00000 0.02992 0.03018 -1.64447 D59 1.73229 0.00035 0.00000 0.05367 0.05338 1.78567 D60 -0.00977 0.00086 0.00000 0.01617 0.01563 0.00586 D61 -0.96872 -0.00005 0.00000 0.02735 0.02732 -0.94140 D62 -2.04398 -0.00134 0.00000 -0.02071 -0.02082 -2.06481 D63 0.01802 -0.00107 0.00000 -0.03195 -0.03136 -0.01335 D64 1.77422 0.00072 0.00000 0.01150 0.01132 1.78554 Item Value Threshold Converged? Maximum Force 0.007922 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.339710 0.001800 NO RMS Displacement 0.060577 0.001200 NO Predicted change in Energy=-3.477128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.063207 0.718840 0.516109 2 6 0 1.969531 1.399031 0.110932 3 6 0 0.792507 0.712959 -0.420173 4 6 0 0.803994 -0.762265 -0.462417 5 6 0 2.009069 -1.423321 0.049018 6 6 0 3.081641 -0.726912 0.486259 7 1 0 -1.110596 1.100698 -1.438249 8 1 0 3.946040 1.229090 0.900198 9 1 0 1.927289 2.487005 0.158475 10 6 0 -0.381587 1.387481 -0.692199 11 6 0 -0.357071 -1.445618 -0.751990 12 1 0 2.014613 -2.512784 0.026321 13 1 0 3.985139 -1.227311 0.833611 14 1 0 -0.418428 -2.517560 -0.531626 15 16 0 -1.606505 0.056384 0.734791 16 1 0 -0.477427 2.437221 -0.418542 17 1 0 -1.142073 -1.127837 -1.410154 18 8 0 -2.936890 0.101207 0.225109 19 8 0 -1.164534 0.113303 2.084524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350169 0.000000 3 C 2.456164 1.462243 0.000000 4 C 2.873192 2.521588 1.475873 0.000000 5 C 2.432742 2.823308 2.502769 1.466550 0.000000 6 C 1.446177 2.428434 2.852189 2.467572 1.351509 7 H 4.624496 3.460657 2.192856 2.844034 4.279596 8 H 1.089621 2.135042 3.457534 3.961650 3.392882 9 H 2.131812 1.089831 2.183989 3.493573 3.912713 10 C 3.711293 2.484534 1.381113 2.465727 3.763674 11 C 4.241610 3.774883 2.468012 1.378004 2.498145 12 H 3.432614 3.912990 3.478264 2.183754 1.089714 13 H 2.176757 3.388600 3.940751 3.466358 2.135148 14 H 4.867630 4.631946 3.451816 2.140133 2.725298 15 S 4.721534 3.870393 2.742315 2.813183 3.966382 16 H 4.045058 2.710311 2.141452 3.446836 4.615740 17 H 4.980470 4.287289 2.848015 2.195227 3.485138 18 O 6.038818 5.076451 3.833931 3.900319 5.178581 19 O 4.549769 3.920527 3.234672 3.335961 4.071395 6 7 8 9 10 6 C 0.000000 7 H 4.961727 0.000000 8 H 2.178182 5.572646 0.000000 9 H 3.430632 3.701367 2.491558 0.000000 10 C 4.225325 1.081799 4.614019 2.695090 0.000000 11 C 3.724854 2.742713 5.329217 4.638186 2.833835 12 H 2.130594 4.996914 4.300662 5.002298 4.633585 13 H 1.089661 6.045451 2.457615 4.299616 5.313523 14 H 4.061157 3.793791 5.927570 5.569947 3.908515 15 S 4.759626 2.461426 5.677443 4.327558 2.304028 16 H 4.847408 1.796386 4.771343 2.473476 1.089050 17 H 4.647245 2.228934 6.064794 4.994863 2.724081 18 O 6.080847 2.664787 7.007324 5.418183 3.004252 19 O 4.614154 3.658933 5.363355 4.347816 3.153844 11 12 13 14 15 11 C 0.000000 12 H 2.714682 0.000000 13 H 4.627804 2.487394 0.000000 14 H 1.096077 2.496201 4.787486 0.000000 15 S 2.455119 4.496116 5.737954 3.104920 0.000000 16 H 3.898988 5.559741 5.908568 4.956423 2.876348 17 H 1.072564 3.734462 5.597560 1.796331 2.493765 18 O 3.162729 5.602665 7.074582 3.711231 1.425380 19 O 3.335872 4.608635 5.466366 3.784489 1.421393 16 17 18 19 16 H 0.000000 17 H 3.759613 0.000000 18 O 3.452565 2.721397 0.000000 19 O 3.483971 3.708599 2.568816 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 -2.835523 0.831889 -0.358730 2 6 0 -1.750172 1.419881 0.188294 3 6 0 -0.629653 0.634113 0.703233 4 6 0 -0.686997 -0.834585 0.569671 5 6 0 -1.876203 -1.387145 -0.087013 6 6 0 -2.898149 -0.605861 -0.501497 7 1 0 1.215874 0.830916 1.871101 8 1 0 -3.677002 1.415287 -0.731334 9 1 0 -1.673158 2.503717 0.272554 10 6 0 0.544165 1.229044 1.122375 11 6 0 0.432939 -1.588948 0.844582 12 1 0 -1.915083 -2.470907 -0.193899 13 1 0 -3.792170 -1.029082 -0.958632 14 1 0 0.476667 -2.629463 0.502818 15 16 0 1.817263 0.029312 -0.377094 16 1 0 0.687811 2.299303 0.981162 17 1 0 1.183767 -1.378842 1.581132 18 8 0 3.113534 -0.034129 0.212283 19 8 0 1.463298 0.259100 -1.734395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9920256 0.6960869 0.6489527 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0479530375 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.524713199644E-02 A.U. after 17 cycles Convg = 0.4465D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002325506 -0.000411362 0.002895271 2 6 -0.008570952 0.000779510 -0.002621617 3 6 -0.004012163 -0.005817079 -0.004024462 4 6 -0.005322132 0.007911679 0.002325199 5 6 -0.007784601 -0.002067800 -0.005736894 6 6 0.001271553 -0.000763133 0.000113540 7 1 -0.000090207 -0.001728740 -0.001608229 8 1 0.000436818 0.000247486 -0.000547504 9 1 -0.000072229 0.000265068 -0.000711019 10 6 0.010999102 0.002445057 0.004789932 11 6 0.016857421 -0.004653045 0.008020702 12 1 -0.000435975 -0.000406006 0.000360673 13 1 0.000033953 -0.000368913 0.000229317 14 1 -0.000977313 0.005116806 -0.001316645 15 16 -0.002685574 -0.001736283 0.000043657 16 1 -0.000356844 -0.000936360 -0.001408922 17 1 -0.001791297 0.002657032 -0.002719631 18 8 -0.000932372 -0.000381699 0.000141061 19 8 0.001107306 -0.000152218 0.001775571 ------------------------------------------------------------------- Cartesian Forces: Max 0.016857421 RMS 0.004082479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009952936 RMS 0.001669569 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02752 -0.00324 0.00084 0.00160 0.00339 Eigenvalues --- 0.00590 0.00724 0.00863 0.00906 0.00995 Eigenvalues --- 0.01197 0.01303 0.01418 0.01726 0.01873 Eigenvalues --- 0.01935 0.02272 0.02356 0.02625 0.02628 Eigenvalues --- 0.02719 0.03746 0.04365 0.04576 0.05147 Eigenvalues --- 0.05563 0.06995 0.07361 0.09431 0.10914 Eigenvalues --- 0.11268 0.11425 0.15222 0.18321 0.18409 Eigenvalues --- 0.19147 0.19445 0.21452 0.25735 0.26025 Eigenvalues --- 0.26748 0.28088 0.29013 0.31800 0.37205 Eigenvalues --- 0.38364 0.39628 0.49311 0.49751 0.53827 Eigenvalues --- 0.67270 Eigenvectors required to have negative eigenvalues: R18 R21 R25 D21 R29 1 0.32419 0.30669 0.23278 0.23187 0.22468 D37 R8 R11 D39 D19 1 -0.21841 0.21801 0.21451 -0.20776 0.19900 RFO step: Lambda0=1.334186980D-04 Lambda=-4.74024987D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.03029545 RMS(Int)= 0.00095137 Iteration 2 RMS(Cart)= 0.00088508 RMS(Int)= 0.00053602 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00053602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55145 0.00331 0.00000 0.01168 0.01198 2.56343 R2 2.73288 0.00068 0.00000 0.00262 0.00304 2.73591 R3 2.05908 0.00028 0.00000 -0.00034 -0.00034 2.05875 R4 2.76324 -0.00508 0.00000 -0.00806 -0.00815 2.75509 R5 2.05948 0.00024 0.00000 0.00078 0.00078 2.06026 R6 2.78900 -0.00338 0.00000 -0.01852 -0.01866 2.77033 R7 2.60993 -0.00686 0.00000 -0.00710 -0.00674 2.60319 R8 5.18222 -0.00285 0.00000 -0.07860 -0.07931 5.10292 R9 2.77138 -0.00604 0.00000 -0.01217 -0.01247 2.75891 R10 2.60405 -0.00995 0.00000 -0.01168 -0.01031 2.59374 R11 5.31615 -0.00297 0.00000 -0.07114 -0.07201 5.24414 R12 2.55398 0.00097 0.00000 0.00412 0.00423 2.55821 R13 2.05926 0.00040 0.00000 0.00152 0.00152 2.06078 R14 2.05916 0.00027 0.00000 0.00002 0.00002 2.05918 R15 2.04430 0.00184 0.00000 0.02035 0.02065 2.06495 R16 4.65142 0.00016 0.00000 0.00709 0.00703 4.65845 R17 5.03572 0.00049 0.00000 -0.02970 -0.02958 5.00614 R18 4.35398 0.00114 0.00000 -0.04190 -0.04218 4.31180 R19 2.05801 -0.00092 0.00000 -0.01584 -0.01548 2.04253 R20 2.07129 -0.00360 0.00000 -0.01977 -0.01810 2.05318 R21 4.63950 0.00147 0.00000 0.00685 0.00902 4.64852 R22 2.02685 0.00434 0.00000 0.03493 0.03489 2.06174 R23 5.86745 -0.00096 0.00000 0.09372 0.09275 5.96020 R24 7.15165 -0.00035 0.00000 0.17771 0.17669 7.32834 R25 5.43551 0.00036 0.00000 -0.03139 -0.03146 5.40405 R26 4.71253 -0.00010 0.00000 -0.02834 -0.02793 4.68461 R27 2.69358 0.00024 0.00000 0.00393 0.00377 2.69735 R28 2.68604 0.00210 0.00000 0.00677 0.00782 2.69386 R29 6.58375 0.00050 0.00000 -0.02056 -0.02092 6.56283 R30 5.14269 0.00040 0.00000 -0.06242 -0.06225 5.08045 A1 2.10339 -0.00164 0.00000 0.00086 0.00025 2.10363 A2 2.12489 0.00072 0.00000 -0.00215 -0.00216 2.12273 A3 2.05454 0.00094 0.00000 0.00226 0.00226 2.05679 A4 2.12311 0.00034 0.00000 0.00104 0.00009 2.12320 A5 2.11909 0.00017 0.00000 -0.00254 -0.00210 2.11699 A6 2.04097 -0.00051 0.00000 0.00140 0.00184 2.04281 A7 2.06362 0.00054 0.00000 -0.00745 -0.00762 2.05600 A8 2.12549 -0.00304 0.00000 -0.01034 -0.01009 2.11539 A9 2.29634 -0.00063 0.00000 -0.01507 -0.01509 2.28125 A10 2.08192 0.00242 0.00000 0.01530 0.01514 2.09706 A11 2.03417 0.00134 0.00000 0.02096 0.01986 2.05403 A12 2.08879 0.00235 0.00000 0.02339 0.02400 2.11279 A13 2.14373 -0.00361 0.00000 -0.03510 -0.03583 2.10790 A14 2.32794 0.00004 0.00000 0.03661 0.03669 2.36463 A15 2.13255 0.00087 0.00000 -0.00708 -0.00845 2.12410 A16 2.03484 -0.00069 0.00000 0.00621 0.00681 2.04165 A17 2.11515 -0.00017 0.00000 0.00150 0.00212 2.11727 A18 2.10795 -0.00141 0.00000 -0.00330 -0.00392 2.10403 A19 2.05226 0.00099 0.00000 0.00402 0.00431 2.05657 A20 2.12295 0.00043 0.00000 -0.00066 -0.00038 2.12258 A21 1.70198 0.00048 0.00000 -0.02856 -0.02881 1.67316 A22 2.18859 -0.00252 0.00000 -0.04717 -0.04721 2.14138 A23 2.08988 0.00285 0.00000 0.03839 0.03846 2.12834 A24 1.94929 -0.00028 0.00000 0.00029 0.00006 1.94934 A25 2.08277 0.00301 0.00000 0.05139 0.05043 2.13320 A26 2.21267 -0.00255 0.00000 -0.05443 -0.05446 2.15821 A27 1.95213 -0.00055 0.00000 -0.00582 -0.00559 1.94654 A28 1.01238 0.00003 0.00000 -0.06609 -0.06530 0.94707 A29 0.86367 -0.00134 0.00000 0.00005 -0.00019 0.86348 A30 0.98390 -0.00169 0.00000 0.01093 0.01108 0.99498 A31 1.25766 -0.00167 0.00000 0.00208 0.00162 1.25928 A32 0.78066 -0.00058 0.00000 0.01306 0.01318 0.79384 A33 1.14672 -0.00175 0.00000 -0.00033 -0.00034 1.14638 A34 2.28947 -0.00130 0.00000 -0.01473 -0.01481 2.27465 A35 1.68940 0.00076 0.00000 0.01202 0.01193 1.70133 A36 1.13197 -0.00123 0.00000 -0.00137 -0.00160 1.13037 A37 0.98724 -0.00096 0.00000 0.01350 0.01376 1.00100 A38 0.73372 -0.00140 0.00000 0.00103 0.00059 0.73430 A39 1.30143 -0.00078 0.00000 0.01610 0.01628 1.31771 A40 0.84489 -0.00142 0.00000 0.00212 0.00202 0.84692 A41 2.28727 -0.00127 0.00000 -0.01368 -0.01380 2.27347 A42 1.72069 0.00066 0.00000 0.01963 0.01977 1.74046 A43 1.18359 -0.00016 0.00000 0.00364 0.00328 1.18687 A44 1.48523 -0.00083 0.00000 -0.02095 -0.02122 1.46401 A45 0.66929 0.00005 0.00000 0.00427 0.00432 0.67361 A46 0.93304 -0.00068 0.00000 -0.01433 -0.01432 0.91872 A47 2.43210 -0.00052 0.00000 0.00632 0.00587 2.43797 A48 1.27429 -0.00067 0.00000 0.02190 0.02197 1.29626 A49 1.59368 -0.00118 0.00000 0.00374 0.00345 1.59713 A50 1.20534 -0.00055 0.00000 0.00343 0.00346 1.20880 A51 1.83028 0.00051 0.00000 -0.01743 -0.01764 1.81264 A52 1.98196 -0.00093 0.00000 0.00100 0.00058 1.98254 A53 1.63464 -0.00087 0.00000 0.02033 0.02033 1.65497 A54 1.85218 0.00102 0.00000 -0.01270 -0.01297 1.83921 A55 2.02785 -0.00125 0.00000 0.01857 0.01903 2.04689 A56 1.95242 -0.00137 0.00000 0.00358 0.00290 1.95532 A57 0.61677 0.00011 0.00000 -0.01079 -0.01070 0.60607 A58 1.81045 0.00073 0.00000 -0.02250 -0.02213 1.78832 A59 1.54587 -0.00078 0.00000 -0.00255 -0.00263 1.54324 A60 1.76906 0.00041 0.00000 -0.02345 -0.02364 1.74543 A61 2.46206 -0.00032 0.00000 0.02900 0.02906 2.49112 A62 2.25043 0.00069 0.00000 -0.00267 -0.00276 2.24767 A63 1.10955 0.00015 0.00000 -0.00692 -0.00689 1.10266 A64 1.82118 0.00046 0.00000 0.01358 0.01396 1.83514 A65 0.85306 -0.00069 0.00000 -0.00672 -0.00674 0.84632 A66 1.49890 -0.00098 0.00000 -0.00970 -0.01015 1.48875 D1 -0.04405 0.00056 0.00000 0.06321 0.06313 0.01908 D2 3.10545 0.00073 0.00000 0.07704 0.07693 -3.10081 D3 3.12767 -0.00025 0.00000 0.02433 0.02451 -3.13100 D4 -0.00601 -0.00007 0.00000 0.03816 0.03831 0.03230 D5 0.00403 -0.00028 0.00000 -0.01916 -0.01892 -0.01490 D6 -3.13092 -0.00038 0.00000 -0.02935 -0.02892 3.12335 D7 3.11668 0.00049 0.00000 0.01812 0.01819 3.13487 D8 -0.01827 0.00040 0.00000 0.00793 0.00820 -0.01007 D9 0.03684 -0.00003 0.00000 -0.02262 -0.02277 0.01407 D10 3.01021 -0.00035 0.00000 -0.03819 -0.03792 2.97229 D11 1.74994 0.00038 0.00000 -0.03876 -0.03887 1.71107 D12 -3.11232 -0.00019 0.00000 -0.03588 -0.03602 3.13484 D13 -0.13895 -0.00051 0.00000 -0.05145 -0.05117 -0.19012 D14 -1.39922 0.00021 0.00000 -0.05202 -0.05213 -1.45135 D15 0.00791 -0.00063 0.00000 -0.05704 -0.05759 -0.04968 D16 2.96089 -0.00056 0.00000 -0.00867 -0.00737 2.95352 D17 -2.96977 0.00021 0.00000 -0.03940 -0.04014 -3.00991 D18 -0.01679 0.00029 0.00000 0.00897 0.01008 -0.00671 D19 2.65416 0.00023 0.00000 -0.00018 -0.00013 2.65403 D20 -0.10581 0.00005 0.00000 0.02680 0.02683 -0.07898 D21 -0.65737 -0.00027 0.00000 -0.01807 -0.01783 -0.67520 D22 2.86584 -0.00045 0.00000 0.00892 0.00913 2.87497 D23 2.32754 -0.00109 0.00000 0.02202 0.02225 2.34979 D24 -2.41304 0.00095 0.00000 0.01818 0.01791 -2.39513 D25 -2.22565 -0.00009 0.00000 -0.00915 -0.00865 -2.23430 D26 1.40424 -0.00217 0.00000 0.01986 0.02009 1.42433 D27 -2.87810 -0.00065 0.00000 0.00339 0.00366 -2.87444 D28 2.43847 -0.00002 0.00000 0.01547 0.01557 2.45403 D29 -0.37044 -0.00075 0.00000 0.03031 0.03073 -0.33971 D30 -0.04731 0.00085 0.00000 0.10248 0.10296 0.05564 D31 3.13240 0.00044 0.00000 0.08376 0.08426 -3.06653 D32 -2.99381 0.00005 0.00000 0.04530 0.04585 -2.94796 D33 0.18590 -0.00036 0.00000 0.02658 0.02715 0.21305 D34 -1.61392 -0.00067 0.00000 0.07177 0.07155 -1.54237 D35 1.56579 -0.00108 0.00000 0.05305 0.05286 1.61865 D36 -2.86580 -0.00053 0.00000 -0.07464 -0.07574 -2.94155 D37 0.58359 -0.00016 0.00000 -0.03777 -0.03771 0.54588 D38 0.07484 0.00016 0.00000 -0.01628 -0.01745 0.05739 D39 -2.75895 0.00053 0.00000 0.02059 0.02058 -2.73837 D40 2.82576 0.00113 0.00000 0.02973 0.02920 2.85496 D41 2.33114 0.00024 0.00000 0.01983 0.01958 2.35072 D42 -1.49730 0.00272 0.00000 -0.00658 -0.00655 -1.50385 D43 2.13252 0.00092 0.00000 0.03163 0.03137 2.16389 D44 -2.36782 0.00124 0.00000 0.01143 0.01113 -2.35669 D45 -2.54932 0.00112 0.00000 0.01730 0.01697 -2.53236 D46 0.36552 0.00169 0.00000 0.03293 0.03274 0.39826 D47 0.04291 -0.00048 0.00000 -0.06718 -0.06658 -0.02367 D48 -3.10561 -0.00038 0.00000 -0.05656 -0.05618 3.12139 D49 -3.13854 -0.00007 0.00000 -0.04752 -0.04699 3.09766 D50 -0.00387 0.00003 0.00000 -0.03690 -0.03659 -0.04046 D51 1.82180 -0.00057 0.00000 0.01288 0.01191 1.83371 D52 -1.67524 0.00024 0.00000 -0.00398 -0.00395 -1.67918 D53 -1.80830 0.00020 0.00000 -0.02888 -0.02887 -1.83716 D54 -1.46923 -0.00087 0.00000 -0.00402 -0.00417 -1.47340 D55 2.00518 -0.00044 0.00000 0.03085 0.03111 2.03629 D56 1.48369 0.00160 0.00000 0.03153 0.03411 1.51780 D57 -1.92242 0.00083 0.00000 -0.01027 -0.00954 -1.93197 D58 -1.64447 0.00003 0.00000 0.02421 0.02390 -1.62057 D59 1.78567 -0.00019 0.00000 0.04937 0.04873 1.83440 D60 0.00586 0.00063 0.00000 0.03279 0.03282 0.03868 D61 -0.94140 0.00071 0.00000 0.01237 0.01228 -0.92913 D62 -2.06481 0.00195 0.00000 -0.02274 -0.02260 -2.08740 D63 -0.01335 0.00016 0.00000 -0.02650 -0.02622 -0.03956 D64 1.78554 0.00000 0.00000 0.04166 0.04120 1.82674 Item Value Threshold Converged? Maximum Force 0.009953 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.196815 0.001800 NO RMS Displacement 0.030451 0.001200 NO Predicted change in Energy=-1.926002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.034379 0.711826 0.555463 2 6 0 1.951507 1.396055 0.108989 3 6 0 0.778804 0.710942 -0.421056 4 6 0 0.794632 -0.754818 -0.442139 5 6 0 2.009296 -1.426680 0.010249 6 6 0 3.066302 -0.734390 0.496157 7 1 0 -1.097889 1.073277 -1.452803 8 1 0 3.906534 1.223887 0.960460 9 1 0 1.929228 2.486063 0.112870 10 6 0 -0.387354 1.394235 -0.687182 11 6 0 -0.343312 -1.471288 -0.717167 12 1 0 2.035667 -2.513314 -0.077829 13 1 0 3.965003 -1.238406 0.850687 14 1 0 -0.403683 -2.544917 -0.561753 15 16 0 -1.569165 0.075183 0.751433 16 1 0 -0.503408 2.442028 -0.448610 17 1 0 -1.135746 -1.117261 -1.378263 18 8 0 -2.899454 0.112900 0.235379 19 8 0 -1.133425 0.174293 2.105112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356510 0.000000 3 C 2.457887 1.457930 0.000000 4 C 2.857047 2.503668 1.465997 0.000000 5 C 2.433365 2.825052 2.503910 1.459953 0.000000 6 C 1.447784 2.435459 2.857081 2.457905 1.353748 7 H 4.608624 3.441249 2.172041 2.818689 4.247929 8 H 1.089441 2.139340 3.457513 3.945439 3.395279 9 H 2.136624 1.090243 2.181652 3.478311 3.914908 10 C 3.703796 2.470661 1.377547 2.464866 3.766684 11 C 4.218337 3.764356 2.471630 1.372548 2.462902 12 H 3.435115 3.914735 3.477548 2.182933 1.090517 13 H 2.180968 3.397744 3.945777 3.457818 2.136954 14 H 4.865678 4.639835 3.466798 2.157481 2.720314 15 S 4.651488 3.814783 2.700348 2.775077 3.950991 16 H 4.064197 2.726093 2.154410 3.450329 4.635853 17 H 4.947201 4.249682 2.814973 2.175788 3.451810 18 O 5.972565 5.019390 3.783932 3.854638 5.149448 19 O 4.478944 3.872210 3.213430 3.327031 4.102226 6 7 8 9 10 6 C 0.000000 7 H 4.940302 0.000000 8 H 2.180921 5.557946 0.000000 9 H 3.436738 3.689272 2.494241 0.000000 10 C 4.226000 1.092725 4.602306 2.683044 0.000000 11 C 3.693324 2.754152 5.304676 4.638321 2.866018 12 H 2.134535 4.957152 4.306374 5.004145 4.638026 13 H 1.089673 6.023522 2.465432 4.308181 5.314024 14 H 4.054378 3.790411 5.924439 5.586443 3.941182 15 S 4.712550 2.465147 5.598794 4.296378 2.281708 16 H 4.870836 1.798691 4.787164 2.496982 1.080858 17 H 4.617060 2.192132 6.031184 4.959988 2.710220 18 O 6.031264 2.649136 6.934083 5.381735 2.967083 19 O 4.588262 3.669903 5.273809 4.323558 3.137162 11 12 13 14 15 11 C 0.000000 12 H 2.674717 0.000000 13 H 4.590640 2.491962 0.000000 14 H 1.086498 2.487088 4.773612 0.000000 15 S 2.459893 4.514732 5.688794 3.154002 0.000000 16 H 3.925786 5.580304 5.932998 4.989225 2.859703 17 H 1.091024 3.701074 5.567812 1.800224 2.478987 18 O 3.154498 5.599153 7.023204 3.732061 1.427376 19 O 3.361171 4.693784 5.437211 3.877988 1.425530 16 17 18 19 16 H 0.000000 17 H 3.732645 0.000000 18 O 3.410823 2.688457 0.000000 19 O 3.472901 3.715106 2.572650 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 -2.788428 0.863415 -0.361163 2 6 0 -1.710258 1.419243 0.246064 3 6 0 -0.602947 0.605774 0.733598 4 6 0 -0.678968 -0.844233 0.531492 5 6 0 -1.887663 -1.380448 -0.087371 6 6 0 -2.882195 -0.572176 -0.523531 7 1 0 1.215757 0.717399 1.915808 8 1 0 -3.611147 1.472510 -0.734018 9 1 0 -1.644015 2.495263 0.408614 10 6 0 0.569949 1.183369 1.167575 11 6 0 0.409001 -1.649040 0.760616 12 1 0 -1.963323 -2.465451 -0.166565 13 1 0 -3.775470 -0.972798 -1.002017 14 1 0 0.436177 -2.689290 0.448175 15 16 0 1.788829 0.036019 -0.382944 16 1 0 0.743250 2.247947 1.097609 17 1 0 1.170371 -1.436874 1.512703 18 8 0 3.083204 -0.069265 0.209432 19 8 0 1.446321 0.356712 -1.729043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751133 0.7088430 0.6587745 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7339736151 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.524091045514E-02 A.U. after 17 cycles Convg = 0.8149D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747989 0.001097217 -0.000836344 2 6 0.000481364 -0.001091191 0.000296491 3 6 0.002024842 -0.001471811 0.000670337 4 6 -0.000592002 -0.000681111 -0.003022607 5 6 -0.000689653 -0.000476264 0.000630989 6 6 0.000026542 0.000085964 0.000266753 7 1 0.000365281 0.000847094 0.001351350 8 1 0.000102935 0.000051308 -0.000367501 9 1 -0.000377111 -0.000139314 0.000808750 10 6 0.002182913 -0.004373903 -0.003677833 11 6 0.002306992 0.005627613 -0.004768988 12 1 -0.000528068 0.000105205 0.000985195 13 1 0.000237403 0.000121403 -0.000507266 14 1 -0.000136248 0.002966225 0.002369920 15 16 -0.005348774 -0.001326379 0.003810529 16 1 0.000668508 0.001577158 0.000436233 17 1 0.001174978 -0.001815847 0.002138744 18 8 -0.000208888 -0.000629048 0.000963911 19 8 0.000056974 -0.000474319 -0.001548663 ------------------------------------------------------------------- Cartesian Forces: Max 0.005627613 RMS 0.001884365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003215246 RMS 0.000706634 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02728 -0.00087 0.00085 0.00244 0.00581 Eigenvalues --- 0.00611 0.00721 0.00864 0.00907 0.01167 Eigenvalues --- 0.01204 0.01314 0.01455 0.01698 0.01928 Eigenvalues --- 0.02021 0.02275 0.02514 0.02626 0.02643 Eigenvalues --- 0.02778 0.03760 0.04293 0.04559 0.05101 Eigenvalues --- 0.05960 0.07210 0.07396 0.09484 0.10916 Eigenvalues --- 0.11270 0.11429 0.15233 0.18161 0.18316 Eigenvalues --- 0.19173 0.19489 0.21433 0.25729 0.26034 Eigenvalues --- 0.26745 0.28090 0.29010 0.31839 0.37300 Eigenvalues --- 0.38275 0.39440 0.49388 0.49808 0.53909 Eigenvalues --- 0.67277 Eigenvectors required to have negative eigenvalues: R18 R21 R25 D21 R29 1 0.31869 0.30993 0.22855 0.22807 0.22416 D37 R24 D39 R8 R11 1 -0.22330 0.20393 -0.20144 0.20057 0.19839 RFO step: Lambda0=1.676246287D-04 Lambda=-1.78128260D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02738637 RMS(Int)= 0.00062200 Iteration 2 RMS(Cart)= 0.00045853 RMS(Int)= 0.00021303 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56343 -0.00231 0.00000 -0.00236 -0.00210 2.56134 R2 2.73591 -0.00019 0.00000 0.00112 0.00160 2.73752 R3 2.05875 -0.00003 0.00000 0.00005 0.00005 2.05880 R4 2.75509 -0.00115 0.00000 0.00368 0.00347 2.75855 R5 2.06026 -0.00013 0.00000 0.00000 0.00000 2.06026 R6 2.77033 -0.00152 0.00000 0.00382 0.00353 2.77386 R7 2.60319 -0.00093 0.00000 -0.00624 -0.00596 2.59723 R8 5.10292 0.00110 0.00000 0.04512 0.04509 5.14801 R9 2.75891 -0.00027 0.00000 0.00318 0.00294 2.76185 R10 2.59374 -0.00322 0.00000 -0.00438 -0.00383 2.58991 R11 5.24414 0.00082 0.00000 -0.02225 -0.02233 5.22181 R12 2.55821 0.00006 0.00000 -0.00149 -0.00125 2.55696 R13 2.06078 -0.00020 0.00000 -0.00002 -0.00002 2.06076 R14 2.05918 -0.00003 0.00000 0.00002 0.00002 2.05920 R15 2.06495 -0.00115 0.00000 -0.00104 -0.00083 2.06412 R16 4.65845 0.00007 0.00000 -0.00100 -0.00107 4.65738 R17 5.00614 0.00061 0.00000 0.02721 0.02741 5.03355 R18 4.31180 0.00054 0.00000 0.08105 0.08084 4.39265 R19 2.04253 0.00196 0.00000 -0.00067 -0.00039 2.04214 R20 2.05318 0.00014 0.00000 0.00790 0.00800 2.06118 R21 4.64852 0.00006 0.00000 -0.09326 -0.09319 4.55533 R22 2.06174 -0.00233 0.00000 -0.00542 -0.00533 2.05641 R23 5.96020 -0.00157 0.00000 -0.10918 -0.10903 5.85117 R24 7.32834 -0.00135 0.00000 -0.17353 -0.17375 7.15459 R25 5.40405 0.00058 0.00000 0.08947 0.08933 5.49339 R26 4.68461 0.00004 0.00000 -0.05212 -0.05236 4.63224 R27 2.69735 -0.00092 0.00000 0.00124 0.00116 2.69851 R28 2.69386 -0.00047 0.00000 -0.00415 -0.00398 2.68988 R29 6.56283 -0.00035 0.00000 0.08762 0.08750 6.65033 R30 5.08045 0.00047 0.00000 -0.03179 -0.03190 5.04855 A1 2.10363 0.00000 0.00000 0.00034 0.00032 2.10395 A2 2.12273 -0.00006 0.00000 0.00056 0.00053 2.12326 A3 2.05679 0.00006 0.00000 -0.00080 -0.00084 2.05595 A4 2.12320 0.00035 0.00000 0.00110 0.00041 2.12361 A5 2.11699 -0.00015 0.00000 0.00066 0.00100 2.11799 A6 2.04281 -0.00020 0.00000 -0.00166 -0.00132 2.04149 A7 2.05600 0.00043 0.00000 -0.00051 -0.00019 2.05581 A8 2.11539 0.00012 0.00000 0.00073 0.00021 2.11561 A9 2.28125 -0.00060 0.00000 0.03822 0.03816 2.31940 A10 2.09706 -0.00057 0.00000 0.00390 0.00380 2.10086 A11 2.05403 -0.00031 0.00000 -0.00103 -0.00109 2.05294 A12 2.11279 -0.00031 0.00000 -0.00094 -0.00083 2.11196 A13 2.10790 0.00055 0.00000 0.00001 -0.00013 2.10777 A14 2.36463 -0.00090 0.00000 -0.00841 -0.00853 2.35610 A15 2.12410 -0.00018 0.00000 0.00172 0.00096 2.12505 A16 2.04165 -0.00003 0.00000 -0.00130 -0.00094 2.04071 A17 2.11727 0.00021 0.00000 -0.00058 -0.00022 2.11705 A18 2.10403 -0.00026 0.00000 0.00078 0.00076 2.10479 A19 2.05657 0.00004 0.00000 -0.00101 -0.00100 2.05558 A20 2.12258 0.00023 0.00000 0.00023 0.00024 2.12282 A21 1.67316 0.00035 0.00000 0.03967 0.03967 1.71283 A22 2.14138 0.00117 0.00000 0.00708 0.00655 2.14794 A23 2.12834 -0.00049 0.00000 0.01051 0.01036 2.13870 A24 1.94934 -0.00050 0.00000 -0.00304 -0.00321 1.94613 A25 2.13320 -0.00123 0.00000 -0.01392 -0.01385 2.11936 A26 2.15821 0.00207 0.00000 0.01070 0.01034 2.16855 A27 1.94654 -0.00061 0.00000 -0.00388 -0.00394 1.94260 A28 0.94707 0.00088 0.00000 0.01912 0.01903 0.96610 A29 0.86348 -0.00025 0.00000 -0.00482 -0.00488 0.85860 A30 0.99498 -0.00121 0.00000 0.00255 0.00227 0.99725 A31 1.25928 -0.00102 0.00000 0.01068 0.01051 1.26978 A32 0.79384 -0.00007 0.00000 -0.01020 -0.01004 0.78380 A33 1.14638 -0.00073 0.00000 0.00581 0.00577 1.15215 A34 2.27465 0.00008 0.00000 0.00594 0.00599 2.28065 A35 1.70133 0.00002 0.00000 -0.00856 -0.00853 1.69280 A36 1.13037 -0.00057 0.00000 0.00416 0.00400 1.13437 A37 1.00100 -0.00087 0.00000 -0.00212 -0.00233 0.99867 A38 0.73430 -0.00068 0.00000 0.00918 0.00923 0.74353 A39 1.31771 -0.00049 0.00000 -0.00874 -0.00881 1.30890 A40 0.84692 -0.00069 0.00000 0.00669 0.00678 0.85369 A41 2.27347 -0.00034 0.00000 0.01112 0.01123 2.28470 A42 1.74046 0.00031 0.00000 -0.01984 -0.01983 1.72063 A43 1.18687 -0.00104 0.00000 0.01358 0.01340 1.20027 A44 1.46401 -0.00065 0.00000 0.02537 0.02537 1.48938 A45 0.67361 -0.00005 0.00000 -0.01108 -0.01118 0.66243 A46 0.91872 -0.00025 0.00000 0.01530 0.01535 0.93407 A47 2.43797 -0.00032 0.00000 -0.00867 -0.00885 2.42912 A48 1.29626 -0.00167 0.00000 0.00544 0.00502 1.30128 A49 1.59713 -0.00135 0.00000 0.01548 0.01516 1.61230 A50 1.20880 -0.00089 0.00000 0.01037 0.01014 1.21894 A51 1.81264 0.00041 0.00000 0.01246 0.01234 1.82498 A52 1.98254 0.00000 0.00000 -0.00763 -0.00749 1.97505 A53 1.65497 -0.00124 0.00000 -0.00230 -0.00252 1.65245 A54 1.83921 0.00008 0.00000 0.01070 0.01085 1.85006 A55 2.04689 0.00037 0.00000 -0.02506 -0.02505 2.02184 A56 1.95532 -0.00092 0.00000 0.00754 0.00741 1.96272 A57 0.60607 -0.00033 0.00000 0.01326 0.01335 0.61943 A58 1.78832 0.00022 0.00000 0.01032 0.01043 1.79875 A59 1.54324 -0.00041 0.00000 0.00255 0.00253 1.54577 A60 1.74543 0.00050 0.00000 0.01075 0.01066 1.75609 A61 2.49112 -0.00017 0.00000 -0.01979 -0.01979 2.47133 A62 2.24767 0.00005 0.00000 0.00634 0.00620 2.25387 A63 1.10266 0.00038 0.00000 -0.01317 -0.01306 1.08960 A64 1.83514 0.00029 0.00000 -0.01671 -0.01652 1.81862 A65 0.84632 -0.00032 0.00000 0.00936 0.00925 0.85557 A66 1.48875 -0.00051 0.00000 0.01445 0.01425 1.50300 D1 0.01908 -0.00043 0.00000 -0.03138 -0.03141 -0.01233 D2 -3.10081 -0.00048 0.00000 -0.03737 -0.03746 -3.13827 D3 -3.13100 -0.00032 0.00000 -0.01617 -0.01613 3.13605 D4 0.03230 -0.00037 0.00000 -0.02215 -0.02218 0.01012 D5 -0.01490 0.00012 0.00000 0.01121 0.01128 -0.00361 D6 3.12335 0.00006 0.00000 0.01365 0.01369 3.13705 D7 3.13487 0.00002 0.00000 -0.00344 -0.00342 3.13145 D8 -0.01007 -0.00004 0.00000 -0.00101 -0.00101 -0.01108 D9 0.01407 0.00019 0.00000 0.00896 0.00888 0.02295 D10 2.97229 0.00004 0.00000 0.03473 0.03464 3.00693 D11 1.71107 0.00040 0.00000 -0.00168 -0.00181 1.70926 D12 3.13484 0.00023 0.00000 0.01472 0.01470 -3.13365 D13 -0.19012 0.00009 0.00000 0.04049 0.04046 -0.14966 D14 -1.45135 0.00045 0.00000 0.00408 0.00402 -1.44733 D15 -0.04968 0.00036 0.00000 0.03168 0.03176 -0.01793 D16 2.95352 -0.00016 0.00000 0.01580 0.01603 2.96954 D17 -3.00991 0.00043 0.00000 0.00653 0.00661 -3.00330 D18 -0.00671 -0.00010 0.00000 -0.00936 -0.00912 -0.01583 D19 2.65403 0.00050 0.00000 0.00004 0.00024 2.65427 D20 -0.07898 0.00004 0.00000 -0.04374 -0.04380 -0.12279 D21 -0.67520 0.00046 0.00000 0.02595 0.02624 -0.64897 D22 2.87497 0.00000 0.00000 -0.01783 -0.01781 2.85716 D23 2.34979 -0.00031 0.00000 -0.00559 -0.00543 2.34436 D24 -2.39513 -0.00066 0.00000 0.01505 0.01530 -2.37984 D25 -2.23430 -0.00018 0.00000 0.02201 0.02242 -2.21188 D26 1.42433 -0.00041 0.00000 0.00418 0.00459 1.42892 D27 -2.87444 -0.00010 0.00000 0.01051 0.01077 -2.86367 D28 2.45403 0.00041 0.00000 0.00093 0.00123 2.45527 D29 -0.33971 0.00000 0.00000 -0.01003 -0.00970 -0.34940 D30 0.05564 -0.00070 0.00000 -0.05245 -0.05253 0.00312 D31 -3.06653 -0.00068 0.00000 -0.04300 -0.04301 -3.10953 D32 -2.94796 -0.00011 0.00000 -0.03654 -0.03678 -2.98474 D33 0.21305 -0.00009 0.00000 -0.02708 -0.02726 0.18579 D34 -1.54237 -0.00029 0.00000 -0.08260 -0.08251 -1.62488 D35 1.61865 -0.00028 0.00000 -0.07314 -0.07299 1.54566 D36 -2.94155 0.00070 0.00000 0.00611 0.00615 -2.93540 D37 0.54588 -0.00007 0.00000 0.03328 0.03353 0.57941 D38 0.05739 0.00008 0.00000 -0.01035 -0.01016 0.04723 D39 -2.73837 -0.00068 0.00000 0.01682 0.01723 -2.72114 D40 2.85496 -0.00002 0.00000 0.00374 0.00340 2.85836 D41 2.35072 0.00021 0.00000 0.00775 0.00778 2.35850 D42 -1.50385 0.00024 0.00000 0.03409 0.03382 -1.47003 D43 2.16389 -0.00008 0.00000 0.01171 0.01156 2.17545 D44 -2.35669 0.00011 0.00000 0.02068 0.02045 -2.33624 D45 -2.53236 0.00027 0.00000 0.01595 0.01556 -2.51680 D46 0.39826 0.00034 0.00000 0.00434 0.00407 0.40232 D47 -0.02367 0.00046 0.00000 0.03168 0.03171 0.00804 D48 3.12139 0.00052 0.00000 0.02915 0.02921 -3.13258 D49 3.09766 0.00043 0.00000 0.02181 0.02177 3.11943 D50 -0.04046 0.00050 0.00000 0.01928 0.01927 -0.02119 D51 1.83371 -0.00019 0.00000 -0.04251 -0.04273 1.79098 D52 -1.67918 0.00019 0.00000 -0.00012 -0.00037 -1.67956 D53 -1.83716 0.00106 0.00000 0.00850 0.00891 -1.82825 D54 -1.47340 0.00008 0.00000 0.00222 0.00229 -1.47111 D55 2.03629 -0.00070 0.00000 -0.03900 -0.03890 1.99739 D56 1.51780 -0.00037 0.00000 0.00441 0.00449 1.52229 D57 -1.93197 0.00082 0.00000 -0.01684 -0.01675 -1.94872 D58 -1.62057 -0.00004 0.00000 -0.03996 -0.04008 -1.66065 D59 1.83440 -0.00055 0.00000 -0.01317 -0.01299 1.82142 D60 0.03868 -0.00058 0.00000 -0.01447 -0.01433 0.02435 D61 -0.92913 0.00031 0.00000 -0.01446 -0.01450 -0.94363 D62 -2.08740 0.00113 0.00000 0.00489 0.00498 -2.08242 D63 -0.03956 0.00046 0.00000 -0.00363 -0.00353 -0.04310 D64 1.82674 -0.00115 0.00000 -0.01621 -0.01664 1.81010 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.147141 0.001800 NO RMS Displacement 0.027393 0.001200 NO Predicted change in Energy=-6.891851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057897 0.715086 0.523973 2 6 0 1.968858 1.404202 0.104179 3 6 0 0.782655 0.725040 -0.408239 4 6 0 0.790045 -0.742652 -0.429623 5 6 0 1.995142 -1.421221 0.042908 6 6 0 3.070948 -0.733091 0.490073 7 1 0 -1.093551 1.097639 -1.438428 8 1 0 3.944970 1.222472 0.901597 9 1 0 1.945993 2.494072 0.121101 10 6 0 -0.371664 1.418204 -0.683973 11 6 0 -0.350778 -1.450474 -0.705008 12 1 0 2.000077 -2.510583 -0.006771 13 1 0 3.971525 -1.240997 0.834170 14 1 0 -0.406112 -2.527099 -0.539154 15 16 0 -1.595225 0.035499 0.728214 16 1 0 -0.496194 2.462371 -0.434941 17 1 0 -1.130428 -1.114781 -1.385925 18 8 0 -2.922508 0.069497 0.202550 19 8 0 -1.163733 0.096429 2.083295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355401 0.000000 3 C 2.458829 1.459764 0.000000 4 C 2.859632 2.506696 1.467866 0.000000 5 C 2.434066 2.826209 2.506012 1.461507 0.000000 6 C 1.448633 2.435475 2.858215 2.459360 1.353084 7 H 4.607807 3.442669 2.172618 2.819981 4.251946 8 H 1.089468 2.138672 3.458807 3.948089 3.395333 9 H 2.136218 1.090241 2.182437 3.480789 3.916382 10 C 3.703430 2.469701 1.374394 2.466487 3.767289 11 C 4.221269 3.766254 2.470952 1.370521 2.462433 12 H 3.435929 3.916481 3.480309 2.183704 1.090505 13 H 2.181100 3.397151 3.946868 3.459383 2.136507 14 H 4.862238 4.637832 3.465070 2.151056 2.706989 15 S 4.706920 3.868521 2.724208 2.763262 3.934770 16 H 4.074810 2.736212 2.157426 3.453492 4.638683 17 H 4.953603 4.262776 2.828551 2.177432 3.450313 18 O 6.023731 5.071151 3.811959 3.852567 5.141110 19 O 4.542728 3.929414 3.223557 3.291817 4.055235 6 7 8 9 10 6 C 0.000000 7 H 4.941027 0.000000 8 H 2.181168 5.556797 0.000000 9 H 3.437477 3.690662 2.494403 0.000000 10 C 4.225876 1.092285 4.602789 2.679024 0.000000 11 C 3.694735 2.753633 5.308415 4.638649 2.868831 12 H 2.133798 4.963814 4.306210 5.006580 4.638871 13 H 1.089683 6.024028 2.464535 4.308362 5.314075 14 H 4.045704 3.797366 5.921737 5.583950 3.948110 15 S 4.735041 2.464581 5.668574 4.353550 2.324489 16 H 4.877615 1.796195 4.800793 2.504889 1.080652 17 H 4.616992 2.213350 6.037812 4.975874 2.735776 18 O 6.053786 2.663638 6.998590 5.439439 3.018566 19 O 4.599890 3.661950 5.363136 4.389680 3.167370 11 12 13 14 15 11 C 0.000000 12 H 2.671683 0.000000 13 H 4.592957 2.491111 0.000000 14 H 1.090729 2.464438 4.764849 0.000000 15 S 2.410579 4.466423 5.712213 3.096308 0.000000 16 H 3.924849 5.580768 5.940209 4.991371 2.906975 17 H 1.088205 3.694644 5.565490 1.798971 2.451278 18 O 3.122141 5.561697 7.045852 3.691163 1.427991 19 O 3.290659 4.601585 5.451596 3.786044 1.423426 16 17 18 19 16 H 0.000000 17 H 3.755348 0.000000 18 O 3.466877 2.671575 0.000000 19 O 3.519204 3.674727 2.575115 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 -2.835339 0.799965 -0.386544 2 6 0 -1.758639 1.421734 0.153115 3 6 0 -0.621298 0.670109 0.675059 4 6 0 -0.662892 -0.793540 0.571949 5 6 0 -1.851966 -1.397243 -0.026087 6 6 0 -2.882906 -0.645127 -0.475888 7 1 0 1.196727 0.904333 1.841333 8 1 0 -3.686222 1.361081 -0.771364 9 1 0 -1.710348 2.508212 0.229664 10 6 0 0.529390 1.306070 1.075595 11 6 0 0.442925 -1.552808 0.853033 12 1 0 -1.884344 -2.486424 -0.068958 13 1 0 -3.772075 -1.097830 -0.913892 14 1 0 0.484073 -2.613075 0.600384 15 16 0 1.805179 0.012226 -0.374087 16 1 0 0.692212 2.363484 0.923369 17 1 0 1.187092 -1.296281 1.604432 18 8 0 3.098495 -0.033937 0.229535 19 8 0 1.458301 0.197178 -1.742155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964067 0.7028859 0.6529842 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5432959109 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.479554599519E-02 A.U. after 18 cycles Convg = 0.5843D-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 -0.001602806 0.000412125 0.000132072 2 6 -0.000925802 -0.001116820 0.000726217 3 6 0.003079365 -0.002142818 -0.000382420 4 6 0.002319106 0.002506737 -0.000212835 5 6 -0.001539407 -0.000135089 -0.001115495 6 6 0.000532556 0.000716455 0.000077851 7 1 0.000805178 0.000870908 0.001268876 8 1 0.000107961 0.000035642 -0.000404436 9 1 -0.000093431 -0.000138607 0.000123709 10 6 -0.000718260 -0.005080791 -0.002830156 11 6 0.001303522 0.000337586 -0.004816006 12 1 -0.000418811 0.000141023 0.000751367 13 1 0.000065317 0.000079505 -0.000113893 14 1 -0.000739256 0.004160470 0.002002127 15 16 -0.005324996 0.000042540 0.002582860 16 1 0.001520987 0.001348328 0.000205980 17 1 0.000627047 -0.001037362 0.000586875 18 8 0.000973080 -0.000574175 0.001291287 19 8 0.000028650 -0.000425657 0.000126020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005324996 RMS 0.001702118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002415611 RMS 0.000638564 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02715 -0.00140 0.00145 0.00356 0.00571 Eigenvalues --- 0.00616 0.00786 0.00865 0.00929 0.01199 Eigenvalues --- 0.01259 0.01394 0.01598 0.01699 0.01939 Eigenvalues --- 0.02011 0.02272 0.02599 0.02627 0.02648 Eigenvalues --- 0.02815 0.03787 0.04362 0.04592 0.05101 Eigenvalues --- 0.06137 0.07259 0.07439 0.09470 0.10917 Eigenvalues --- 0.11270 0.11428 0.15232 0.18238 0.18396 Eigenvalues --- 0.19199 0.19538 0.21442 0.25734 0.26034 Eigenvalues --- 0.26746 0.28093 0.29113 0.31990 0.37338 Eigenvalues --- 0.38420 0.39571 0.49385 0.49837 0.53920 Eigenvalues --- 0.67345 Eigenvectors required to have negative eigenvalues: R18 R21 R25 D21 R29 1 0.32578 0.30319 0.23446 0.23209 0.22758 D37 D39 R8 R24 D19 1 -0.22288 -0.20194 0.20147 0.19817 0.19380 RFO step: Lambda0=7.107457391D-05 Lambda=-2.06471073D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.02956471 RMS(Int)= 0.00109265 Iteration 2 RMS(Cart)= 0.00085832 RMS(Int)= 0.00066564 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00066564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56134 -0.00187 0.00000 0.00069 0.00041 2.56175 R2 2.73752 -0.00091 0.00000 0.00033 -0.00061 2.73691 R3 2.05880 -0.00004 0.00000 0.00021 0.00021 2.05901 R4 2.75855 -0.00169 0.00000 0.00401 0.00465 2.76321 R5 2.06026 -0.00013 0.00000 -0.00077 -0.00077 2.05949 R6 2.77386 -0.00242 0.00000 -0.00453 -0.00278 2.77109 R7 2.59723 -0.00074 0.00000 -0.00144 -0.00156 2.59567 R8 5.14801 0.00077 0.00000 0.04296 0.04291 5.19092 R9 2.76185 -0.00130 0.00000 -0.00435 -0.00410 2.75775 R10 2.58991 -0.00032 0.00000 0.00248 0.00211 2.59202 R11 5.22181 0.00100 0.00000 -0.02328 -0.02406 5.19775 R12 2.55696 0.00030 0.00000 -0.00344 -0.00410 2.55286 R13 2.06076 -0.00018 0.00000 -0.00118 -0.00118 2.05958 R14 2.05920 -0.00002 0.00000 -0.00014 -0.00014 2.05906 R15 2.06412 -0.00161 0.00000 -0.02490 -0.02478 2.03934 R16 4.65738 0.00003 0.00000 0.02269 0.02320 4.68058 R17 5.03355 0.00030 0.00000 0.02377 0.02458 5.05812 R18 4.39265 -0.00008 0.00000 0.05085 0.05096 4.44360 R19 2.04214 0.00171 0.00000 0.01738 0.01743 2.05957 R20 2.06118 -0.00121 0.00000 -0.00574 -0.00580 2.05538 R21 4.55533 0.00068 0.00000 -0.08524 -0.08493 4.47040 R22 2.05641 -0.00127 0.00000 -0.00787 -0.00795 2.04846 R23 5.85117 -0.00182 0.00000 -0.13042 -0.13035 5.72082 R24 7.15459 -0.00076 0.00000 -0.13280 -0.13280 7.02179 R25 5.49339 0.00015 0.00000 0.07801 0.07776 5.57114 R26 4.63224 0.00081 0.00000 -0.04211 -0.04234 4.58990 R27 2.69851 -0.00175 0.00000 -0.00299 -0.00309 2.69542 R28 2.68988 0.00034 0.00000 0.00233 0.00232 2.69221 R29 6.65033 0.00004 0.00000 0.09606 0.09604 6.74637 R30 5.04855 0.00037 0.00000 -0.07399 -0.07453 4.97401 A1 2.10395 -0.00025 0.00000 0.00542 0.00505 2.10900 A2 2.12326 0.00008 0.00000 -0.00179 -0.00170 2.12156 A3 2.05595 0.00017 0.00000 -0.00351 -0.00342 2.05254 A4 2.12361 0.00063 0.00000 0.00424 0.00532 2.12893 A5 2.11799 -0.00027 0.00000 -0.00168 -0.00252 2.11547 A6 2.04149 -0.00036 0.00000 -0.00308 -0.00399 2.03749 A7 2.05581 0.00014 0.00000 -0.02182 -0.02562 2.03020 A8 2.11561 0.00022 0.00000 0.03192 0.03320 2.14881 A9 2.31940 -0.00090 0.00000 -0.06198 -0.06229 2.25711 A10 2.10086 -0.00042 0.00000 -0.02161 -0.02215 2.07871 A11 2.05294 0.00001 0.00000 0.02471 0.02387 2.07681 A12 2.11196 -0.00026 0.00000 -0.00798 -0.00722 2.10474 A13 2.10777 0.00021 0.00000 -0.01369 -0.01375 2.09402 A14 2.35610 -0.00073 0.00000 0.00893 0.00830 2.36440 A15 2.12505 0.00002 0.00000 -0.01122 -0.01103 2.11403 A16 2.04071 -0.00012 0.00000 0.00603 0.00557 2.04628 A17 2.11705 0.00011 0.00000 0.00624 0.00577 2.12282 A18 2.10479 -0.00055 0.00000 -0.00292 -0.00378 2.10101 A19 2.05558 0.00019 0.00000 0.00066 0.00091 2.05649 A20 2.12282 0.00035 0.00000 0.00229 0.00255 2.12537 A21 1.71283 -0.00005 0.00000 0.02258 0.02207 1.73489 A22 2.14794 0.00139 0.00000 0.04394 0.04395 2.19189 A23 2.13870 -0.00125 0.00000 -0.04316 -0.04317 2.09552 A24 1.94613 -0.00011 0.00000 0.00231 0.00251 1.94865 A25 2.11936 -0.00037 0.00000 -0.02075 -0.02061 2.09874 A26 2.16855 0.00111 0.00000 0.02227 0.02171 2.19027 A27 1.94260 -0.00041 0.00000 -0.00180 -0.00152 1.94108 A28 0.96610 0.00101 0.00000 0.03190 0.03199 0.99810 A29 0.85860 -0.00021 0.00000 -0.00079 -0.00111 0.85749 A30 0.99725 -0.00081 0.00000 -0.00115 -0.00098 0.99627 A31 1.26978 -0.00079 0.00000 0.00732 0.00747 1.27725 A32 0.78380 -0.00018 0.00000 -0.01686 -0.01690 0.76690 A33 1.15215 -0.00052 0.00000 0.00423 0.00447 1.15661 A34 2.28065 0.00015 0.00000 0.00017 -0.00010 2.28055 A35 1.69280 0.00013 0.00000 0.01186 0.01188 1.70468 A36 1.13437 -0.00055 0.00000 0.00335 0.00301 1.13738 A37 0.99867 -0.00094 0.00000 -0.00892 -0.00875 0.98991 A38 0.74353 -0.00021 0.00000 0.00861 0.00845 0.75198 A39 1.30890 -0.00074 0.00000 -0.01788 -0.01772 1.29118 A40 0.85369 -0.00021 0.00000 0.00992 0.00982 0.86351 A41 2.28470 -0.00005 0.00000 -0.00389 -0.00420 2.28050 A42 1.72063 0.00020 0.00000 0.00595 0.00621 1.72684 A43 1.20027 -0.00084 0.00000 0.00114 0.00093 1.20120 A44 1.48938 -0.00068 0.00000 0.01449 0.01443 1.50381 A45 0.66243 -0.00003 0.00000 -0.01028 -0.01016 0.65228 A46 0.93407 -0.00032 0.00000 0.00277 0.00285 0.93692 A47 2.42912 -0.00013 0.00000 0.00746 0.00723 2.43635 A48 1.30128 -0.00136 0.00000 -0.01309 -0.01299 1.28829 A49 1.61230 -0.00125 0.00000 -0.00123 -0.00107 1.61122 A50 1.21894 -0.00091 0.00000 -0.01000 -0.00972 1.20922 A51 1.82498 0.00032 0.00000 0.00376 0.00342 1.82840 A52 1.97505 0.00027 0.00000 0.01765 0.01759 1.99264 A53 1.65245 -0.00099 0.00000 -0.01760 -0.01753 1.63492 A54 1.85006 -0.00006 0.00000 -0.01113 -0.01125 1.83881 A55 2.02184 0.00042 0.00000 0.00738 0.00755 2.02939 A56 1.96272 -0.00089 0.00000 -0.00618 -0.00612 1.95661 A57 0.61943 -0.00030 0.00000 0.01400 0.01404 0.63346 A58 1.79875 0.00001 0.00000 -0.01011 -0.01006 1.78870 A59 1.54577 -0.00043 0.00000 -0.01109 -0.01082 1.53495 A60 1.75609 0.00059 0.00000 0.01848 0.01809 1.77418 A61 2.47133 0.00005 0.00000 0.01077 0.01075 2.48208 A62 2.25387 -0.00013 0.00000 -0.00597 -0.00601 2.24785 A63 1.08960 0.00046 0.00000 -0.00422 -0.00420 1.08540 A64 1.81862 -0.00018 0.00000 -0.01573 -0.01536 1.80326 A65 0.85557 -0.00027 0.00000 0.00527 0.00525 0.86082 A66 1.50300 -0.00074 0.00000 -0.00673 -0.00686 1.49614 D1 -0.01233 -0.00011 0.00000 -0.00448 -0.00494 -0.01727 D2 -3.13827 -0.00001 0.00000 0.03662 0.03586 -3.10241 D3 3.13605 -0.00029 0.00000 -0.02578 -0.02575 3.11030 D4 0.01012 -0.00019 0.00000 0.01533 0.01505 0.02516 D5 -0.00361 -0.00011 0.00000 -0.03810 -0.03778 -0.04139 D6 3.13705 0.00002 0.00000 -0.01080 -0.01043 3.12662 D7 3.13145 0.00007 0.00000 -0.01761 -0.01777 3.11368 D8 -0.01108 0.00019 0.00000 0.00969 0.00959 -0.00149 D9 0.02295 0.00020 0.00000 0.07667 0.07530 0.09824 D10 3.00693 -0.00022 0.00000 -0.00804 -0.01029 2.99664 D11 1.70926 0.00035 0.00000 -0.01801 -0.01637 1.69289 D12 -3.13365 0.00011 0.00000 0.03729 0.03623 -3.09742 D13 -0.14966 -0.00031 0.00000 -0.04742 -0.04936 -0.19902 D14 -1.44733 0.00026 0.00000 -0.05739 -0.05544 -1.50277 D15 -0.01793 -0.00008 0.00000 -0.10598 -0.10524 -0.12317 D16 2.96954 -0.00038 0.00000 -0.08501 -0.08339 2.88615 D17 -3.00330 0.00028 0.00000 -0.02708 -0.02853 -3.03183 D18 -0.01583 -0.00002 0.00000 -0.00611 -0.00669 -0.02252 D19 2.65427 0.00056 0.00000 0.09520 0.09689 2.75116 D20 -0.12279 0.00048 0.00000 0.08406 0.08525 -0.03754 D21 -0.64897 0.00019 0.00000 0.00848 0.00892 -0.64004 D22 2.85716 0.00010 0.00000 -0.00266 -0.00271 2.85445 D23 2.34436 -0.00037 0.00000 0.04741 0.04671 2.39107 D24 -2.37984 -0.00078 0.00000 0.05056 0.04963 -2.33020 D25 -2.21188 -0.00051 0.00000 0.06123 0.06046 -2.15141 D26 1.42892 -0.00051 0.00000 0.05650 0.05575 1.48466 D27 -2.86367 -0.00040 0.00000 0.04797 0.04720 -2.81647 D28 2.45527 0.00019 0.00000 0.06870 0.06765 2.52291 D29 -0.34940 -0.00021 0.00000 0.05184 0.05108 -0.29832 D30 0.00312 -0.00013 0.00000 0.06882 0.06906 0.07218 D31 -3.10953 -0.00038 0.00000 0.02783 0.02839 -3.08114 D32 -2.98474 0.00021 0.00000 0.04738 0.04678 -2.93796 D33 0.18579 -0.00004 0.00000 0.00639 0.00611 0.19190 D34 -1.62488 0.00001 0.00000 0.00178 0.00122 -1.62366 D35 1.54566 -0.00025 0.00000 -0.03921 -0.03945 1.50620 D36 -2.93540 0.00075 0.00000 0.01351 0.01349 -2.92191 D37 0.57941 -0.00030 0.00000 0.01509 0.01564 0.59505 D38 0.04723 0.00043 0.00000 0.03853 0.03888 0.08611 D39 -2.72114 -0.00063 0.00000 0.04011 0.04102 -2.68012 D40 2.85836 0.00024 0.00000 0.04973 0.04979 2.90815 D41 2.35850 0.00061 0.00000 0.06370 0.06385 2.42235 D42 -1.47003 -0.00002 0.00000 0.06244 0.06294 -1.40710 D43 2.17545 0.00005 0.00000 0.05335 0.05366 2.22911 D44 -2.33624 0.00024 0.00000 0.05023 0.05064 -2.28560 D45 -2.51680 0.00022 0.00000 0.06382 0.06391 -2.45289 D46 0.40232 0.00032 0.00000 0.04552 0.04585 0.44817 D47 0.00804 0.00022 0.00000 0.00387 0.00423 0.01227 D48 -3.13258 0.00009 0.00000 -0.02450 -0.02422 3.12638 D49 3.11943 0.00049 0.00000 0.04662 0.04668 -3.11708 D50 -0.02119 0.00035 0.00000 0.01825 0.01822 -0.00297 D51 1.79098 -0.00004 0.00000 -0.03139 -0.03215 1.75882 D52 -1.67956 -0.00022 0.00000 -0.03114 -0.03086 -1.71042 D53 -1.82825 0.00067 0.00000 0.02542 0.02565 -1.80259 D54 -1.47111 0.00027 0.00000 0.00352 0.00395 -1.46717 D55 1.99739 -0.00013 0.00000 -0.01577 -0.01576 1.98164 D56 1.52229 -0.00063 0.00000 -0.00593 -0.00537 1.51692 D57 -1.94872 0.00060 0.00000 -0.00189 -0.00188 -1.95060 D58 -1.66065 0.00028 0.00000 -0.03623 -0.03654 -1.69719 D59 1.82142 -0.00065 0.00000 -0.03056 -0.03039 1.79102 D60 0.02435 -0.00029 0.00000 -0.01757 -0.01760 0.00675 D61 -0.94363 0.00036 0.00000 -0.00396 -0.00392 -0.94754 D62 -2.08242 0.00093 0.00000 0.00442 0.00441 -2.07801 D63 -0.04310 0.00075 0.00000 0.02531 0.02516 -0.01794 D64 1.81010 -0.00069 0.00000 -0.01006 -0.01046 1.79964 Item Value Threshold Converged? Maximum Force 0.002416 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.131668 0.001800 NO RMS Displacement 0.029655 0.001200 NO Predicted change in Energy=-9.043381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.040921 0.704317 0.558428 2 6 0 1.961559 1.404611 0.131496 3 6 0 0.793818 0.747182 -0.453546 4 6 0 0.797210 -0.719125 -0.437701 5 6 0 1.999830 -1.418967 0.002292 6 6 0 3.070704 -0.740970 0.469753 7 1 0 -1.117902 1.090366 -1.455569 8 1 0 3.919232 1.203241 0.966872 9 1 0 1.947092 2.493926 0.161856 10 6 0 -0.374677 1.409453 -0.741138 11 6 0 -0.355126 -1.422525 -0.680072 12 1 0 1.991680 -2.507466 -0.052010 13 1 0 3.968600 -1.253309 0.814051 14 1 0 -0.400856 -2.488622 -0.469479 15 16 0 -1.576207 0.028072 0.734480 16 1 0 -0.475619 2.467852 -0.501483 17 1 0 -1.144134 -1.122843 -1.360303 18 8 0 -2.907797 0.021655 0.223286 19 8 0 -1.140412 0.102766 2.088785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355620 0.000000 3 C 2.464833 1.462226 0.000000 4 C 2.837728 2.487961 1.466397 0.000000 5 C 2.429299 2.826791 2.520804 1.459338 0.000000 6 C 1.448311 2.438880 2.872506 2.448004 1.350915 7 H 4.636920 3.478592 2.185520 2.824530 4.259385 8 H 1.089579 2.137963 3.463205 3.926237 3.389763 9 H 2.134580 1.089834 2.181713 3.464880 3.916499 10 C 3.721881 2.493895 1.373569 2.448722 3.767085 11 C 4.194100 3.744111 2.465566 1.371639 2.451826 12 H 3.433525 3.916493 3.491252 2.184874 1.089883 13 H 2.181338 3.399799 3.960810 3.451080 2.135989 14 H 4.805963 4.593412 3.449338 2.137169 2.670210 15 S 4.669708 3.843727 2.746915 2.750531 3.926584 16 H 4.074251 2.733310 2.138801 3.432344 4.635622 17 H 4.953255 4.273034 2.841630 2.187007 3.439312 18 O 5.997132 5.062768 3.832289 3.835719 5.119476 19 O 4.493040 3.892044 3.258829 3.288316 4.065741 6 7 8 9 10 6 C 0.000000 7 H 4.960350 0.000000 8 H 2.178780 5.590499 0.000000 9 H 3.438292 3.739014 2.490633 0.000000 10 C 4.238069 1.079171 4.625741 2.717000 0.000000 11 C 3.677353 2.738219 5.279887 4.620350 2.832704 12 H 2.134722 4.958212 4.303826 5.006160 4.627828 13 H 1.089610 6.042888 2.461794 4.307392 5.326629 14 H 3.998521 3.780964 5.861409 5.544116 3.907618 15 S 4.717552 2.476858 5.624490 4.338429 2.351454 16 H 4.880189 1.794512 4.803127 2.512017 1.089876 17 H 4.610835 2.215414 6.038550 4.995364 2.718079 18 O 6.031983 2.676644 6.968314 5.448471 3.045127 19 O 4.589843 3.679444 5.298088 4.354697 3.209712 11 12 13 14 15 11 C 0.000000 12 H 2.660649 0.000000 13 H 4.577734 2.496234 0.000000 14 H 1.087660 2.428757 4.718643 0.000000 15 S 2.365635 4.447172 5.691499 3.027329 0.000000 16 H 3.896337 5.571658 5.943800 4.957141 2.948122 17 H 1.084001 3.669079 5.557418 1.792033 2.428870 18 O 3.068850 5.520608 7.018503 3.614716 1.426356 19 O 3.257262 4.605032 5.437453 3.715771 1.424654 16 17 18 19 16 H 0.000000 17 H 3.752009 0.000000 18 O 3.524863 2.632135 0.000000 19 O 3.570024 3.660375 2.571054 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 -2.812855 0.780842 -0.430559 2 6 0 -1.749283 1.420079 0.115239 3 6 0 -0.632585 0.691688 0.715686 4 6 0 -0.662245 -0.768399 0.583065 5 6 0 -1.847996 -1.403274 0.016853 6 6 0 -2.874955 -0.665856 -0.459108 7 1 0 1.219209 0.910489 1.855635 8 1 0 -3.654655 1.330653 -0.850395 9 1 0 -1.712708 2.507790 0.172565 10 6 0 0.527885 1.301845 1.125208 11 6 0 0.459523 -1.515429 0.837968 12 1 0 -1.863473 -2.492575 -0.015219 13 1 0 -3.759086 -1.128488 -0.896755 14 1 0 0.498426 -2.562553 0.546383 15 16 0 1.792918 0.012401 -0.380237 16 1 0 0.663186 2.373095 0.977059 17 1 0 1.210162 -1.288481 1.586362 18 8 0 3.089811 -0.065217 0.208436 19 8 0 1.443603 0.203052 -1.748181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9905648 0.7060168 0.6591255 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8849308820 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.525713966442E-02 A.U. after 17 cycles Convg = 0.4583D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812028 0.001083829 -0.001985248 2 6 -0.001439565 0.001224294 -0.005880484 3 6 0.001005887 -0.008637610 0.007320699 4 6 0.002172248 0.000414802 -0.006781248 5 6 -0.003326324 0.000446468 0.001897621 6 6 0.002091010 0.001579859 0.003271263 7 1 -0.000642959 -0.001543080 -0.002734092 8 1 -0.000265540 0.000229949 0.000439655 9 1 -0.000581706 0.000165860 0.001286869 10 6 0.005988419 0.006329740 0.004732514 11 6 0.000558001 -0.001960342 -0.001748152 12 1 0.000134491 0.000090219 -0.000617686 13 1 0.000503422 0.000165293 -0.000861004 14 1 -0.001585575 0.001403765 0.001236055 15 16 -0.002830716 0.001281559 0.003385385 16 1 -0.000457687 -0.001614610 -0.000994769 17 1 0.000125772 0.000164654 -0.001526506 18 8 -0.000730066 -0.000339758 0.000679043 19 8 0.000092917 -0.000484891 -0.001119915 ------------------------------------------------------------------- Cartesian Forces: Max 0.008637610 RMS 0.002688301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003331731 RMS 0.000822319 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02707 -0.00164 0.00275 0.00481 0.00585 Eigenvalues --- 0.00626 0.00865 0.00933 0.01193 0.01251 Eigenvalues --- 0.01274 0.01428 0.01597 0.01919 0.01954 Eigenvalues --- 0.02136 0.02273 0.02620 0.02644 0.02696 Eigenvalues --- 0.02818 0.03805 0.04490 0.04637 0.05140 Eigenvalues --- 0.06274 0.07317 0.07571 0.09498 0.10915 Eigenvalues --- 0.11262 0.11421 0.15230 0.18294 0.18568 Eigenvalues --- 0.19311 0.19727 0.21459 0.25753 0.26044 Eigenvalues --- 0.26749 0.28092 0.29106 0.32001 0.37439 Eigenvalues --- 0.38472 0.39663 0.49469 0.49793 0.53973 Eigenvalues --- 0.67339 Eigenvectors required to have negative eigenvalues: R18 R21 R25 D21 R29 1 0.32707 0.29664 0.23841 0.23398 0.23275 D37 R8 D19 D39 R24 1 -0.22630 0.20688 0.20528 -0.20128 0.19352 RFO step: Lambda0=4.320641528D-05 Lambda=-2.71339950D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02162323 RMS(Int)= 0.00040850 Iteration 2 RMS(Cart)= 0.00029565 RMS(Int)= 0.00020138 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56175 -0.00205 0.00000 -0.00322 -0.00311 2.55864 R2 2.73691 -0.00049 0.00000 0.00052 0.00069 2.73761 R3 2.05901 0.00006 0.00000 0.00021 0.00021 2.05921 R4 2.76321 -0.00324 0.00000 -0.00254 -0.00259 2.76061 R5 2.05949 0.00021 0.00000 0.00081 0.00081 2.06030 R6 2.77109 -0.00195 0.00000 -0.00191 -0.00184 2.76925 R7 2.59567 -0.00130 0.00000 -0.00387 -0.00354 2.59213 R8 5.19092 0.00003 0.00000 0.01361 0.01355 5.20447 R9 2.75775 -0.00044 0.00000 0.00065 0.00054 2.75829 R10 2.59202 0.00100 0.00000 0.00997 0.00992 2.60194 R11 5.19775 0.00077 0.00000 -0.01705 -0.01694 5.18081 R12 2.55286 0.00333 0.00000 0.00521 0.00527 2.55813 R13 2.05958 -0.00006 0.00000 -0.00023 -0.00023 2.05935 R14 2.05906 0.00007 0.00000 -0.00035 -0.00035 2.05872 R15 2.03934 0.00309 0.00000 0.01064 0.01072 2.05006 R16 4.68058 0.00038 0.00000 0.00589 0.00592 4.68651 R17 5.05812 0.00072 0.00000 0.03080 0.03086 5.08898 R18 4.44360 0.00103 0.00000 0.05295 0.05338 4.49698 R19 2.05957 -0.00195 0.00000 -0.00456 -0.00421 2.05536 R20 2.05538 -0.00028 0.00000 -0.01261 -0.01213 2.04325 R21 4.47040 0.00076 0.00000 -0.05825 -0.05851 4.41189 R22 2.04846 0.00007 0.00000 0.00566 0.00587 2.05433 R23 5.72082 -0.00049 0.00000 -0.13297 -0.13336 5.58746 R24 7.02179 -0.00047 0.00000 -0.17363 -0.17377 6.84802 R25 5.57114 0.00042 0.00000 0.09865 0.09844 5.66959 R26 4.58990 0.00099 0.00000 -0.00204 -0.00209 4.58781 R27 2.69542 0.00006 0.00000 0.00054 0.00045 2.69588 R28 2.69221 -0.00045 0.00000 -0.00175 -0.00170 2.69051 R29 6.74637 -0.00033 0.00000 0.11344 0.11327 6.85964 R30 4.97401 0.00027 0.00000 -0.01522 -0.01510 4.95892 A1 2.10900 -0.00027 0.00000 -0.00152 -0.00152 2.10748 A2 2.12156 -0.00014 0.00000 0.00033 0.00030 2.12186 A3 2.05254 0.00041 0.00000 0.00133 0.00130 2.05384 A4 2.12893 0.00127 0.00000 -0.00218 -0.00244 2.12650 A5 2.11547 -0.00063 0.00000 0.00094 0.00101 2.11648 A6 2.03749 -0.00061 0.00000 0.00204 0.00211 2.03960 A7 2.03020 0.00089 0.00000 0.01295 0.01255 2.04275 A8 2.14881 -0.00195 0.00000 -0.01397 -0.01451 2.13430 A9 2.25711 0.00069 0.00000 0.04022 0.04040 2.29751 A10 2.07871 0.00129 0.00000 0.01071 0.01075 2.08946 A11 2.07681 -0.00039 0.00000 -0.00877 -0.00886 2.06795 A12 2.10474 0.00033 0.00000 0.00037 0.00028 2.10502 A13 2.09402 -0.00005 0.00000 0.00525 0.00512 2.09914 A14 2.36440 -0.00046 0.00000 -0.01447 -0.01422 2.35018 A15 2.11403 -0.00036 0.00000 0.00361 0.00326 2.11729 A16 2.04628 0.00007 0.00000 -0.00129 -0.00116 2.04512 A17 2.12282 0.00029 0.00000 -0.00217 -0.00204 2.12078 A18 2.10101 -0.00098 0.00000 0.00133 0.00127 2.10228 A19 2.05649 0.00033 0.00000 -0.00041 -0.00042 2.05607 A20 2.12537 0.00067 0.00000 -0.00061 -0.00062 2.12476 A21 1.73489 0.00003 0.00000 0.02116 0.02130 1.75619 A22 2.19189 -0.00194 0.00000 -0.01525 -0.01540 2.17649 A23 2.09552 0.00189 0.00000 0.01657 0.01646 2.11199 A24 1.94865 -0.00003 0.00000 -0.00126 -0.00105 1.94760 A25 2.09874 0.00073 0.00000 0.01072 0.01089 2.10963 A26 2.19027 -0.00049 0.00000 -0.01189 -0.01239 2.17787 A27 1.94108 -0.00007 0.00000 0.00226 0.00261 1.94369 A28 0.99810 0.00050 0.00000 0.04277 0.04267 1.04076 A29 0.85749 -0.00015 0.00000 -0.00430 -0.00428 0.85321 A30 0.99627 -0.00017 0.00000 0.00477 0.00470 1.00097 A31 1.27725 -0.00008 0.00000 0.01691 0.01689 1.29414 A32 0.76690 -0.00016 0.00000 -0.00746 -0.00745 0.75946 A33 1.15661 -0.00016 0.00000 0.00092 0.00086 1.15748 A34 2.28055 -0.00003 0.00000 0.00489 0.00488 2.28543 A35 1.70468 0.00000 0.00000 -0.00286 -0.00279 1.70190 A36 1.13738 -0.00057 0.00000 -0.00162 -0.00163 1.13576 A37 0.98991 -0.00045 0.00000 0.00037 0.00029 0.99020 A38 0.75198 0.00031 0.00000 0.01558 0.01563 0.76762 A39 1.29118 -0.00059 0.00000 -0.00816 -0.00818 1.28300 A40 0.86351 -0.00006 0.00000 0.00257 0.00245 0.86596 A41 2.28050 -0.00032 0.00000 -0.00157 -0.00168 2.27882 A42 1.72684 0.00018 0.00000 -0.00945 -0.00935 1.71749 A43 1.20120 -0.00036 0.00000 0.00574 0.00575 1.20696 A44 1.50381 -0.00025 0.00000 0.02019 0.02018 1.52399 A45 0.65228 0.00014 0.00000 -0.01087 -0.01087 0.64141 A46 0.93692 -0.00027 0.00000 0.00174 0.00184 0.93876 A47 2.43635 -0.00008 0.00000 -0.00149 -0.00151 2.43484 A48 1.28829 0.00014 0.00000 0.00844 0.00827 1.29656 A49 1.61122 0.00023 0.00000 0.02237 0.02219 1.63342 A50 1.20922 0.00042 0.00000 0.00477 0.00465 1.21387 A51 1.82840 0.00065 0.00000 0.01193 0.01192 1.84032 A52 1.99264 -0.00077 0.00000 -0.00324 -0.00305 1.98959 A53 1.63492 -0.00027 0.00000 -0.00351 -0.00356 1.63136 A54 1.83881 -0.00034 0.00000 -0.00634 -0.00641 1.83240 A55 2.02939 0.00015 0.00000 -0.01362 -0.01362 2.01577 A56 1.95661 -0.00017 0.00000 0.01046 0.01041 1.96702 A57 0.63346 0.00001 0.00000 0.01661 0.01653 0.64999 A58 1.78870 -0.00039 0.00000 -0.01081 -0.01108 1.77762 A59 1.53495 -0.00014 0.00000 -0.00878 -0.00873 1.52622 A60 1.77418 0.00043 0.00000 0.01170 0.01173 1.78591 A61 2.48208 0.00008 0.00000 -0.00974 -0.00984 2.47225 A62 2.24785 0.00017 0.00000 0.00560 0.00530 2.25316 A63 1.08540 -0.00040 0.00000 -0.03344 -0.03322 1.05218 A64 1.80326 -0.00015 0.00000 -0.03114 -0.03117 1.77209 A65 0.86082 -0.00020 0.00000 0.00039 0.00043 0.86124 A66 1.49614 -0.00001 0.00000 0.00968 0.00931 1.50546 D1 -0.01727 0.00012 0.00000 0.00396 0.00387 -0.01340 D2 -3.10241 -0.00063 0.00000 -0.01364 -0.01374 -3.11615 D3 3.11030 0.00059 0.00000 0.01627 0.01625 3.12655 D4 0.02516 -0.00017 0.00000 -0.00133 -0.00136 0.02380 D5 -0.04139 0.00066 0.00000 0.01685 0.01688 -0.02452 D6 3.12662 -0.00024 0.00000 0.00367 0.00374 3.13036 D7 3.11368 0.00022 0.00000 0.00502 0.00497 3.11865 D8 -0.00149 -0.00068 0.00000 -0.00816 -0.00816 -0.00965 D9 0.09824 -0.00113 0.00000 -0.03798 -0.03829 0.05995 D10 2.99664 0.00014 0.00000 0.00926 0.00894 3.00558 D11 1.69289 0.00062 0.00000 -0.02124 -0.02083 1.67206 D12 -3.09742 -0.00042 0.00000 -0.02115 -0.02144 -3.11885 D13 -0.19902 0.00086 0.00000 0.02609 0.02579 -0.17323 D14 -1.50277 0.00134 0.00000 -0.00441 -0.00398 -1.50675 D15 -0.12317 0.00160 0.00000 0.05343 0.05358 -0.06959 D16 2.88615 0.00061 0.00000 0.02660 0.02693 2.91308 D17 -3.03183 0.00085 0.00000 0.01183 0.01134 -3.02049 D18 -0.02252 -0.00013 0.00000 -0.01499 -0.01531 -0.03782 D19 2.75116 -0.00071 0.00000 -0.02303 -0.02293 2.72823 D20 -0.03754 -0.00049 0.00000 -0.02342 -0.02311 -0.06064 D21 -0.64004 0.00053 0.00000 0.02563 0.02563 -0.61441 D22 2.85445 0.00075 0.00000 0.02523 0.02546 2.87990 D23 2.39107 -0.00112 0.00000 -0.01521 -0.01512 2.37596 D24 -2.33020 -0.00140 0.00000 -0.00812 -0.00799 -2.33819 D25 -2.15141 -0.00132 0.00000 -0.00074 -0.00071 -2.15212 D26 1.48466 -0.00147 0.00000 -0.00412 -0.00395 1.48072 D27 -2.81647 -0.00135 0.00000 -0.01345 -0.01319 -2.82966 D28 2.52291 -0.00074 0.00000 0.00079 0.00108 2.52399 D29 -0.29832 -0.00119 0.00000 -0.02346 -0.02331 -0.32164 D30 0.07218 -0.00100 0.00000 -0.03655 -0.03646 0.03572 D31 -3.08114 -0.00044 0.00000 -0.02187 -0.02176 -3.10290 D32 -2.93796 -0.00005 0.00000 -0.00952 -0.00953 -2.94750 D33 0.19190 0.00051 0.00000 0.00516 0.00517 0.19707 D34 -1.62366 -0.00019 0.00000 -0.03404 -0.03408 -1.65774 D35 1.50620 0.00038 0.00000 -0.01936 -0.01938 1.48682 D36 -2.92191 0.00120 0.00000 0.05061 0.05055 -2.87136 D37 0.59505 0.00061 0.00000 0.04616 0.04596 0.64101 D38 0.08611 0.00018 0.00000 0.02245 0.02236 0.10846 D39 -2.68012 -0.00041 0.00000 0.01801 0.01777 -2.66235 D40 2.90815 -0.00033 0.00000 -0.01076 -0.01086 2.89729 D41 2.42235 -0.00131 0.00000 -0.01250 -0.01243 2.40992 D42 -1.40710 -0.00028 0.00000 0.01187 0.01145 -1.39564 D43 2.22911 -0.00064 0.00000 -0.00163 -0.00172 2.22739 D44 -2.28560 -0.00026 0.00000 -0.00749 -0.00746 -2.29306 D45 -2.45289 -0.00048 0.00000 0.00756 0.00753 -2.44535 D46 0.44817 -0.00032 0.00000 -0.01468 -0.01479 0.43338 D47 0.01227 -0.00021 0.00000 -0.00005 0.00005 0.01231 D48 3.12638 0.00072 0.00000 0.01367 0.01371 3.14009 D49 -3.11708 -0.00080 0.00000 -0.01538 -0.01530 -3.13238 D50 -0.00297 0.00013 0.00000 -0.00166 -0.00163 -0.00460 D51 1.75882 -0.00026 0.00000 -0.03481 -0.03458 1.72424 D52 -1.71042 -0.00009 0.00000 -0.03102 -0.03100 -1.74142 D53 -1.80259 -0.00086 0.00000 -0.01108 -0.01066 -1.81325 D54 -1.46717 -0.00101 0.00000 -0.01094 -0.01120 -1.47837 D55 1.98164 -0.00038 0.00000 -0.00797 -0.00803 1.97361 D56 1.51692 -0.00009 0.00000 -0.01199 -0.01245 1.50446 D57 -1.95060 0.00031 0.00000 -0.01134 -0.01178 -1.96239 D58 -1.69719 -0.00008 0.00000 -0.04731 -0.04676 -1.74395 D59 1.79102 -0.00079 0.00000 -0.05333 -0.05289 1.73813 D60 0.00675 0.00004 0.00000 0.00836 0.00855 0.01530 D61 -0.94754 0.00027 0.00000 -0.00136 -0.00133 -0.94887 D62 -2.07801 0.00023 0.00000 -0.00671 -0.00647 -2.08449 D63 -0.01794 -0.00085 0.00000 -0.01009 -0.01028 -0.02822 D64 1.79964 -0.00012 0.00000 0.00103 0.00062 1.80026 Item Value Threshold Converged? Maximum Force 0.003332 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.131756 0.001800 NO RMS Displacement 0.021630 0.001200 NO Predicted change in Energy=-1.031345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053834 0.711680 0.539388 2 6 0 1.975460 1.411361 0.114174 3 6 0 0.794723 0.749197 -0.434908 4 6 0 0.792820 -0.716226 -0.436087 5 6 0 1.990051 -1.414279 0.022018 6 6 0 3.068444 -0.735678 0.479279 7 1 0 -1.107186 1.105726 -1.439143 8 1 0 3.937848 1.210754 0.935446 9 1 0 1.964545 2.501395 0.133705 10 6 0 -0.360254 1.430910 -0.722736 11 6 0 -0.367907 -1.415597 -0.679829 12 1 0 1.979134 -2.503069 -0.022649 13 1 0 3.965008 -1.249575 0.824142 14 1 0 -0.441780 -2.467935 -0.442745 15 16 0 -1.586216 -0.004832 0.725933 16 1 0 -0.456292 2.490663 -0.497617 17 1 0 -1.136961 -1.113889 -1.386460 18 8 0 -2.914775 -0.024036 0.206570 19 8 0 -1.152580 0.033044 2.081517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353976 0.000000 3 C 2.460537 1.460853 0.000000 4 C 2.846516 2.495607 1.465425 0.000000 5 C 2.432901 2.827180 2.513607 1.459623 0.000000 6 C 1.448679 2.436738 2.865380 2.452904 1.353706 7 H 4.624278 3.465388 2.180105 2.817029 4.251857 8 H 1.089687 2.136750 3.459789 3.935170 3.393974 9 H 2.134059 1.090263 2.182201 3.471410 3.917349 10 C 3.710289 2.481201 1.371695 2.453964 3.764796 11 C 4.209526 3.756794 2.469419 1.376886 2.460194 12 H 3.435910 3.916822 3.485688 2.184280 1.089761 13 H 2.181248 3.397490 3.953607 3.454768 2.137987 14 H 4.826370 4.604578 3.446584 2.143073 2.690724 15 S 4.698750 3.881416 2.754084 2.741566 3.907905 16 H 4.069539 2.729945 2.145151 3.442122 4.637152 17 H 4.960278 4.279714 2.847445 2.187555 3.442709 18 O 6.022984 5.097382 3.843144 3.826015 5.101387 19 O 4.531294 3.943962 3.261481 3.268687 4.026463 6 7 8 9 10 6 C 0.000000 7 H 4.950454 0.000000 8 H 2.180034 5.576923 0.000000 9 H 3.437536 3.722536 2.490475 0.000000 10 C 4.230238 1.084846 4.612127 2.698911 0.000000 11 C 3.689760 2.734988 5.295881 4.630874 2.846840 12 H 2.135931 4.955323 4.306621 5.006927 4.630232 13 H 1.089425 6.032997 2.462994 4.306777 5.318432 14 H 4.021507 3.769167 5.883307 5.551300 3.909735 15 S 4.718139 2.479993 5.660109 4.386321 2.379701 16 H 4.877229 1.796715 4.795864 2.501827 1.087648 17 H 4.616217 2.220440 6.045569 5.000052 2.742227 18 O 6.031560 2.692975 7.001029 5.494623 3.083189 19 O 4.579863 3.680728 5.349107 4.427550 3.231972 11 12 13 14 15 11 C 0.000000 12 H 2.668910 0.000000 13 H 4.589515 2.496398 0.000000 14 H 1.081240 2.457344 4.744385 0.000000 15 S 2.334674 4.417385 5.689914 2.956758 0.000000 16 H 3.911506 5.576222 5.940061 4.958922 3.000216 17 H 1.087106 3.674214 5.561948 1.790897 2.427765 18 O 3.034580 5.490764 7.015323 3.536941 1.426596 19 O 3.215478 4.546099 5.423635 3.623814 1.423756 16 17 18 19 16 H 0.000000 17 H 3.774407 0.000000 18 O 3.586604 2.624146 0.000000 19 O 3.629964 3.652747 2.573716 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 -2.842311 0.730017 -0.446636 2 6 0 -1.790346 1.411999 0.064757 3 6 0 -0.646021 0.728541 0.662668 4 6 0 -0.646716 -0.736186 0.617444 5 6 0 -1.815334 -1.415070 0.066129 6 6 0 -2.863012 -0.718454 -0.433488 7 1 0 1.192459 1.046266 1.790452 8 1 0 -3.699964 1.244558 -0.879182 9 1 0 -1.776396 2.502059 0.080527 10 6 0 0.490662 1.396624 1.041037 11 6 0 0.495989 -1.447117 0.908337 12 1 0 -1.809007 -2.504760 0.076790 13 1 0 -3.738025 -1.217944 -0.847868 14 1 0 0.582216 -2.491704 0.642851 15 16 0 1.799302 0.002904 -0.375997 16 1 0 0.601930 2.462602 0.855864 17 1 0 1.221536 -1.170671 1.669230 18 8 0 3.094079 -0.037519 0.221578 19 8 0 1.448291 0.085145 -1.753353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9973576 0.7041915 0.6564048 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7821243571 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.457333820486E-02 A.U. after 18 cycles Convg = 0.3152D-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 0.000389058 -0.000754673 -0.000278724 2 6 -0.002337898 0.001228670 -0.003486350 3 6 0.002459848 -0.007006552 0.002680357 4 6 0.001118300 -0.000439489 -0.003008967 5 6 -0.002073793 0.001596058 0.001156285 6 6 0.000224582 0.000947777 0.001209048 7 1 0.000306754 -0.000204928 -0.000617317 8 1 0.000006108 0.000068111 -0.000042309 9 1 -0.000452659 -0.000011916 0.000795707 10 6 0.000829376 0.002273383 0.001222763 11 6 0.001456853 0.004195642 -0.000868972 12 1 -0.000005284 0.000062905 -0.000173220 13 1 0.000223736 0.000040918 -0.000500296 14 1 -0.000346530 -0.001555352 0.000739912 15 16 -0.002147198 0.001829286 0.001574203 16 1 -0.000230497 -0.001685270 0.000117085 17 1 0.001059608 -0.000153334 -0.001219494 18 8 -0.000353775 -0.000035704 0.001079612 19 8 -0.000126589 -0.000395533 -0.000379326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007006552 RMS 0.001641293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002388819 RMS 0.000518241 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02721 0.00007 0.00290 0.00498 0.00585 Eigenvalues --- 0.00613 0.00873 0.00933 0.01192 0.01252 Eigenvalues --- 0.01382 0.01410 0.01634 0.01925 0.01953 Eigenvalues --- 0.02154 0.02272 0.02621 0.02657 0.02804 Eigenvalues --- 0.02812 0.03820 0.04540 0.04622 0.05152 Eigenvalues --- 0.06297 0.07366 0.07619 0.09497 0.10916 Eigenvalues --- 0.11269 0.11427 0.15232 0.18315 0.18588 Eigenvalues --- 0.19483 0.19717 0.21478 0.25750 0.26046 Eigenvalues --- 0.26748 0.28096 0.29253 0.32025 0.37465 Eigenvalues --- 0.38497 0.39655 0.49528 0.49819 0.54018 Eigenvalues --- 0.67383 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R25 D37 1 0.32123 0.30455 0.23057 0.22981 -0.22926 R29 R24 D19 D39 R8 1 0.21960 0.21186 0.20361 -0.20346 0.20301 RFO step: Lambda0=2.670509674D-06 Lambda=-9.81372600D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.03690850 RMS(Int)= 0.00098708 Iteration 2 RMS(Cart)= 0.00087453 RMS(Int)= 0.00027923 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00027923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55864 -0.00008 0.00000 0.00354 0.00379 2.56244 R2 2.73761 -0.00126 0.00000 -0.00214 -0.00173 2.73588 R3 2.05921 0.00002 0.00000 -0.00038 -0.00038 2.05883 R4 2.76061 -0.00225 0.00000 -0.00161 -0.00176 2.75886 R5 2.06030 0.00001 0.00000 -0.00060 -0.00060 2.05970 R6 2.76925 -0.00239 0.00000 -0.00236 -0.00247 2.76679 R7 2.59213 0.00029 0.00000 0.00243 0.00287 2.59499 R8 5.20447 -0.00002 0.00000 0.04828 0.04772 5.25218 R9 2.75829 -0.00146 0.00000 -0.00346 -0.00370 2.75459 R10 2.60194 -0.00153 0.00000 -0.00717 -0.00695 2.59499 R11 5.18081 0.00039 0.00000 0.01160 0.01130 5.19211 R12 2.55813 0.00047 0.00000 -0.00036 -0.00019 2.55794 R13 2.05935 -0.00006 0.00000 0.00055 0.00055 2.05990 R14 2.05872 0.00001 0.00000 0.00032 0.00032 2.05903 R15 2.05006 0.00037 0.00000 -0.00614 -0.00586 2.04420 R16 4.68651 0.00012 0.00000 -0.01077 -0.01095 4.67556 R17 5.08898 0.00028 0.00000 -0.00114 -0.00109 5.08789 R18 4.49698 0.00018 0.00000 0.04135 0.04127 4.53825 R19 2.05536 -0.00093 0.00000 -0.00394 -0.00387 2.05148 R20 2.04325 0.00191 0.00000 0.01415 0.01479 2.05803 R21 4.41189 -0.00001 0.00000 -0.03062 -0.03036 4.38154 R22 2.05433 -0.00034 0.00000 0.00126 0.00141 2.05574 R23 5.58746 0.00016 0.00000 -0.07412 -0.07433 5.51313 R24 6.84802 -0.00021 0.00000 -0.17607 -0.17651 6.67151 R25 5.66959 -0.00051 0.00000 0.04553 0.04585 5.71544 R26 4.58781 0.00045 0.00000 0.04259 0.04281 4.63062 R27 2.69588 -0.00050 0.00000 -0.00216 -0.00220 2.69367 R28 2.69051 -0.00012 0.00000 -0.00212 -0.00187 2.68864 R29 6.85964 -0.00027 0.00000 0.10647 0.10640 6.96603 R30 4.95892 0.00069 0.00000 0.11470 0.11483 5.07375 A1 2.10748 -0.00056 0.00000 -0.00164 -0.00156 2.10592 A2 2.12186 0.00021 0.00000 0.00014 0.00008 2.12194 A3 2.05384 0.00035 0.00000 0.00151 0.00145 2.05530 A4 2.12650 0.00057 0.00000 -0.00177 -0.00228 2.12422 A5 2.11648 -0.00018 0.00000 0.00052 0.00072 2.11720 A6 2.03960 -0.00038 0.00000 0.00177 0.00197 2.04157 A7 2.04275 0.00035 0.00000 0.00469 0.00453 2.04727 A8 2.13430 -0.00098 0.00000 -0.02548 -0.02480 2.10950 A9 2.29751 0.00003 0.00000 0.02965 0.03025 2.32776 A10 2.08946 0.00066 0.00000 0.02001 0.01945 2.10892 A11 2.06795 -0.00012 0.00000 -0.00197 -0.00189 2.06606 A12 2.10502 -0.00019 0.00000 -0.02671 -0.02722 2.07780 A13 2.09914 0.00024 0.00000 0.02870 0.02909 2.12823 A14 2.35018 -0.00053 0.00000 -0.02536 -0.02466 2.32552 A15 2.11729 0.00039 0.00000 0.00220 0.00150 2.11879 A16 2.04512 -0.00027 0.00000 -0.00080 -0.00052 2.04460 A17 2.12078 -0.00012 0.00000 -0.00143 -0.00114 2.11963 A18 2.10228 -0.00059 0.00000 0.00119 0.00117 2.10345 A19 2.05607 0.00027 0.00000 0.00032 0.00032 2.05638 A20 2.12476 0.00033 0.00000 -0.00141 -0.00142 2.12334 A21 1.75619 -0.00009 0.00000 0.02425 0.02436 1.78055 A22 2.17649 -0.00072 0.00000 0.00059 0.00028 2.17676 A23 2.11199 0.00075 0.00000 -0.00545 -0.00518 2.10681 A24 1.94760 -0.00003 0.00000 0.00889 0.00891 1.95652 A25 2.10963 -0.00014 0.00000 0.00005 0.00030 2.10993 A26 2.17787 0.00045 0.00000 -0.00292 -0.00368 2.17420 A27 1.94369 -0.00030 0.00000 -0.00394 -0.00362 1.94007 A28 1.04076 0.00032 0.00000 0.03419 0.03394 1.07470 A29 0.85321 -0.00005 0.00000 -0.00538 -0.00529 0.84792 A30 1.00097 -0.00088 0.00000 -0.01507 -0.01535 0.98562 A31 1.29414 -0.00048 0.00000 0.00039 0.00030 1.29444 A32 0.75946 0.00011 0.00000 -0.00829 -0.00806 0.75139 A33 1.15748 -0.00070 0.00000 -0.02734 -0.02746 1.13002 A34 2.28543 0.00005 0.00000 -0.00112 -0.00099 2.28444 A35 1.70190 0.00021 0.00000 0.01031 0.01038 1.71228 A36 1.13576 -0.00030 0.00000 0.01147 0.01122 1.14698 A37 0.99020 -0.00030 0.00000 0.00128 0.00113 0.99134 A38 0.76762 -0.00003 0.00000 0.00728 0.00740 0.77502 A39 1.28300 -0.00036 0.00000 -0.00696 -0.00715 1.27585 A40 0.86596 -0.00035 0.00000 -0.00627 -0.00633 0.85962 A41 2.27882 -0.00012 0.00000 0.02677 0.02674 2.30555 A42 1.71749 0.00017 0.00000 -0.03189 -0.03155 1.68593 A43 1.20696 -0.00051 0.00000 0.00353 0.00324 1.21019 A44 1.52399 -0.00010 0.00000 0.01433 0.01406 1.53805 A45 0.64141 -0.00005 0.00000 -0.00497 -0.00504 0.63637 A46 0.93876 -0.00037 0.00000 -0.00576 -0.00553 0.93323 A47 2.43484 0.00009 0.00000 0.02116 0.02081 2.45565 A48 1.29656 -0.00058 0.00000 -0.00819 -0.00847 1.28809 A49 1.63342 -0.00014 0.00000 0.00540 0.00523 1.63865 A50 1.21387 -0.00039 0.00000 -0.01790 -0.01788 1.19599 A51 1.84032 0.00023 0.00000 0.00144 0.00149 1.84181 A52 1.98959 0.00001 0.00000 0.02136 0.02127 2.01086 A53 1.63136 -0.00071 0.00000 -0.01327 -0.01364 1.61771 A54 1.83240 0.00015 0.00000 0.02788 0.02785 1.86025 A55 2.01577 0.00005 0.00000 -0.04209 -0.04165 1.97411 A56 1.96702 -0.00026 0.00000 0.00012 -0.00011 1.96691 A57 0.64999 0.00018 0.00000 0.01064 0.01046 0.66045 A58 1.77762 0.00004 0.00000 0.02136 0.02105 1.79867 A59 1.52622 -0.00050 0.00000 -0.01887 -0.01899 1.50723 A60 1.78591 0.00025 0.00000 0.00122 0.00127 1.78718 A61 2.47225 -0.00006 0.00000 -0.04377 -0.04364 2.42860 A62 2.25316 -0.00008 0.00000 -0.00163 -0.00207 2.25108 A63 1.05218 0.00007 0.00000 -0.01384 -0.01403 1.03815 A64 1.77209 -0.00029 0.00000 -0.04650 -0.04621 1.72588 A65 0.86124 -0.00037 0.00000 -0.01202 -0.01192 0.84932 A66 1.50546 -0.00016 0.00000 0.00485 0.00442 1.50988 D1 -0.01340 -0.00004 0.00000 -0.01473 -0.01473 -0.02813 D2 -3.11615 -0.00045 0.00000 -0.03139 -0.03134 3.13569 D3 3.12655 0.00012 0.00000 -0.00540 -0.00542 3.12113 D4 0.02380 -0.00029 0.00000 -0.02206 -0.02203 0.00177 D5 -0.02452 0.00032 0.00000 0.02192 0.02189 -0.00263 D6 3.13036 -0.00012 0.00000 0.01332 0.01332 -3.13951 D7 3.11865 0.00017 0.00000 0.01294 0.01292 3.13158 D8 -0.00965 -0.00027 0.00000 0.00434 0.00436 -0.00530 D9 0.05995 -0.00048 0.00000 -0.02190 -0.02189 0.03807 D10 3.00558 -0.00021 0.00000 -0.02394 -0.02417 2.98141 D11 1.67206 0.00041 0.00000 -0.01717 -0.01676 1.65530 D12 -3.11885 -0.00009 0.00000 -0.00596 -0.00598 -3.12484 D13 -0.17323 0.00019 0.00000 -0.00800 -0.00827 -0.18150 D14 -1.50675 0.00081 0.00000 -0.00123 -0.00086 -1.50761 D15 -0.06959 0.00078 0.00000 0.05104 0.05096 -0.01863 D16 2.91308 0.00034 0.00000 0.05384 0.05355 2.96663 D17 -3.02049 0.00071 0.00000 0.05834 0.05844 -2.96204 D18 -0.03782 0.00026 0.00000 0.06114 0.06104 0.02322 D19 2.72823 -0.00023 0.00000 -0.01784 -0.01792 2.71031 D20 -0.06064 -0.00022 0.00000 -0.03415 -0.03442 -0.09506 D21 -0.61441 0.00001 0.00000 -0.02179 -0.02213 -0.63655 D22 2.87990 0.00002 0.00000 -0.03809 -0.03864 2.84127 D23 2.37596 -0.00094 0.00000 -0.04507 -0.04504 2.33091 D24 -2.33819 -0.00090 0.00000 -0.02330 -0.02319 -2.36138 D25 -2.15212 -0.00060 0.00000 -0.02291 -0.02308 -2.17520 D26 1.48072 -0.00087 0.00000 -0.04349 -0.04324 1.43747 D27 -2.82966 -0.00091 0.00000 -0.03192 -0.03149 -2.86115 D28 2.52399 -0.00023 0.00000 -0.05232 -0.05189 2.47211 D29 -0.32164 -0.00083 0.00000 -0.07800 -0.07787 -0.39951 D30 0.03572 -0.00056 0.00000 -0.04622 -0.04613 -0.01041 D31 -3.10290 -0.00024 0.00000 -0.03010 -0.03005 -3.13296 D32 -2.94750 -0.00008 0.00000 -0.04381 -0.04342 -2.99092 D33 0.19707 0.00024 0.00000 -0.02769 -0.02734 0.16972 D34 -1.65774 -0.00025 0.00000 -0.04995 -0.05017 -1.70791 D35 1.48682 0.00007 0.00000 -0.03383 -0.03409 1.45273 D36 -2.87136 0.00037 0.00000 -0.01160 -0.01141 -2.88277 D37 0.64101 0.00042 0.00000 0.01262 0.01261 0.65362 D38 0.10846 -0.00012 0.00000 -0.01165 -0.01177 0.09669 D39 -2.66235 -0.00006 0.00000 0.01257 0.01225 -2.65010 D40 2.89729 -0.00010 0.00000 -0.02755 -0.02779 2.86949 D41 2.40992 -0.00027 0.00000 -0.01958 -0.01971 2.39022 D42 -1.39564 0.00015 0.00000 -0.02512 -0.02558 -1.42122 D43 2.22739 -0.00016 0.00000 -0.02591 -0.02587 2.20152 D44 -2.29306 -0.00035 0.00000 -0.04284 -0.04281 -2.33587 D45 -2.44535 -0.00010 0.00000 -0.03718 -0.03759 -2.48294 D46 0.43338 -0.00021 0.00000 -0.06584 -0.06601 0.36737 D47 0.01231 0.00000 0.00000 0.00950 0.00953 0.02185 D48 3.14009 0.00046 0.00000 0.01846 0.01845 -3.12465 D49 -3.13238 -0.00033 0.00000 -0.00731 -0.00723 -3.13961 D50 -0.00460 0.00012 0.00000 0.00165 0.00168 -0.00292 D51 1.72424 -0.00020 0.00000 -0.00849 -0.00889 1.71535 D52 -1.74142 -0.00006 0.00000 0.00411 0.00404 -1.73738 D53 -1.81325 0.00002 0.00000 0.01278 0.01296 -1.80029 D54 -1.47837 -0.00026 0.00000 -0.00956 -0.00947 -1.48784 D55 1.97361 -0.00010 0.00000 -0.02277 -0.02282 1.95079 D56 1.50446 0.00008 0.00000 -0.01157 -0.01164 1.49282 D57 -1.96239 0.00018 0.00000 -0.03275 -0.03287 -1.99526 D58 -1.74395 -0.00059 0.00000 -0.04773 -0.04704 -1.79098 D59 1.73813 -0.00055 0.00000 -0.02622 -0.02576 1.71237 D60 0.01530 0.00007 0.00000 0.01405 0.01415 0.02946 D61 -0.94887 0.00041 0.00000 0.00793 0.00793 -0.94095 D62 -2.08449 0.00030 0.00000 0.00849 0.00940 -2.07508 D63 -0.02822 0.00005 0.00000 0.01151 0.01146 -0.01676 D64 1.80026 -0.00017 0.00000 0.01555 0.01522 1.81548 Item Value Threshold Converged? Maximum Force 0.002389 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.243861 0.001800 NO RMS Displacement 0.036981 0.001200 NO Predicted change in Energy=-5.450924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068739 0.720999 0.503148 2 6 0 1.986967 1.414414 0.069982 3 6 0 0.797723 0.739865 -0.441935 4 6 0 0.796549 -0.724159 -0.425168 5 6 0 1.980510 -1.412210 0.074446 6 6 0 3.065849 -0.726761 0.503908 7 1 0 -1.117109 1.136036 -1.403429 8 1 0 3.962354 1.226853 0.867208 9 1 0 1.975685 2.504301 0.069947 10 6 0 -0.353977 1.441680 -0.700302 11 6 0 -0.370855 -1.393188 -0.699529 12 1 0 1.961259 -2.502085 0.070228 13 1 0 3.958930 -1.236900 0.863600 14 1 0 -0.476593 -2.451795 -0.466651 15 16 0 -1.604705 -0.037011 0.719748 16 1 0 -0.430437 2.494440 -0.446582 17 1 0 -1.102817 -1.079137 -1.440489 18 8 0 -2.935973 -0.019726 0.210557 19 8 0 -1.164183 -0.096002 2.071311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355982 0.000000 3 C 2.459889 1.459924 0.000000 4 C 2.848350 2.497152 1.464121 0.000000 5 C 2.432819 2.826636 2.509395 1.457667 0.000000 6 C 1.447763 2.436578 2.861820 2.452125 1.353603 7 H 4.618291 3.447278 2.178991 2.842430 4.274683 8 H 1.089485 2.138435 3.459177 3.936878 3.394236 9 H 2.136024 1.089945 2.182397 3.472529 3.916517 10 C 3.699008 2.464570 1.373212 2.467847 3.767593 11 C 4.212722 3.746212 2.445781 1.373210 2.475544 12 H 3.435432 3.916583 3.482293 2.182427 1.090052 13 H 2.180765 3.398226 3.950349 3.453185 2.137205 14 H 4.855565 4.615700 3.436741 2.146471 2.722293 15 S 4.739469 3.927968 2.779335 2.747548 3.893758 16 H 4.036250 2.697617 2.141712 3.444609 4.620179 17 H 4.941669 4.248069 2.813882 2.182768 3.451502 18 O 6.057297 5.129509 3.865644 3.851245 5.111686 19 O 4.587402 4.026962 3.296082 3.235963 3.950819 6 7 8 9 10 6 C 0.000000 7 H 4.960352 0.000000 8 H 2.179980 5.564620 0.000000 9 H 3.437520 3.688952 2.492860 0.000000 10 C 4.224627 1.081747 4.597169 2.673907 0.000000 11 C 3.701800 2.729349 5.300565 4.613976 2.834919 12 H 2.135409 4.988380 4.306336 5.006407 4.637598 13 H 1.089593 6.044537 2.463758 4.308101 5.312415 14 H 4.057910 3.763023 5.917423 5.555583 3.902407 15 S 4.726142 2.474200 5.710625 4.438434 2.401538 16 H 4.848050 1.797870 4.757041 2.460960 1.085599 17 H 4.613310 2.215529 6.024866 4.959801 2.731878 18 O 6.050440 2.692397 7.040743 5.524027 3.103558 19 O 4.554973 3.686998 5.429659 4.541564 3.271504 11 12 13 14 15 11 C 0.000000 12 H 2.694612 0.000000 13 H 4.605957 2.494157 0.000000 14 H 1.089064 2.496777 4.787422 0.000000 15 S 2.318609 4.383442 5.693370 2.917424 0.000000 16 H 3.896305 5.563503 5.908132 4.946492 3.024479 17 H 1.087850 3.700758 5.563722 1.795747 2.450417 18 O 3.048685 5.492238 7.031903 3.524502 1.425429 19 O 3.160635 4.422890 5.385769 3.530410 1.422766 16 17 18 19 16 H 0.000000 17 H 3.769669 0.000000 18 O 3.609789 2.684914 0.000000 19 O 3.686267 3.647336 2.570499 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 -2.872950 0.675170 -0.474690 2 6 0 -1.827557 1.406758 -0.015756 3 6 0 -0.663923 0.778318 0.602627 4 6 0 -0.644867 -0.684319 0.665720 5 6 0 -1.788278 -1.415628 0.134129 6 6 0 -2.853342 -0.770343 -0.396425 7 1 0 1.184259 1.253797 1.654363 8 1 0 -3.748561 1.147484 -0.918763 9 1 0 -1.828854 2.495124 -0.074403 10 6 0 0.461790 1.509945 0.891079 11 6 0 0.511339 -1.320319 1.045716 12 1 0 -1.756766 -2.503301 0.198846 13 1 0 -3.716981 -1.312204 -0.780778 14 1 0 0.643220 -2.388219 0.877610 15 16 0 1.813441 -0.024163 -0.368659 16 1 0 0.541392 2.548588 0.585449 17 1 0 1.193260 -0.956164 1.811087 18 8 0 3.111023 0.040112 0.217856 19 8 0 1.456565 -0.162112 -1.739014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0095693 0.6998829 0.6516161 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6157748019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.430545725663E-02 A.U. after 18 cycles Convg = 0.8486D-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 -0.001444156 0.000768877 -0.000203989 2 6 0.000731725 -0.000657249 -0.000575246 3 6 0.002777826 -0.002331493 0.003980718 4 6 0.001703647 0.005182448 -0.003141493 5 6 -0.002893826 -0.000126920 -0.000669530 6 6 0.001043027 0.001024151 0.000416850 7 1 -0.000766199 -0.000167938 -0.001299525 8 1 -0.000005593 0.000052336 -0.000087407 9 1 0.000103689 0.000017982 0.000080826 10 6 0.001342912 -0.001370625 0.001536428 11 6 -0.002394698 -0.005196591 -0.000170821 12 1 -0.000271831 0.000071191 0.000134484 13 1 0.000070807 0.000038945 -0.000092828 14 1 0.000135838 0.001799006 -0.000068933 15 16 0.000111990 0.001324606 -0.000094484 16 1 -0.000498725 -0.000655838 -0.000517041 17 1 0.001026184 0.000237294 -0.000379166 18 8 -0.000852089 -0.000177961 0.000416412 19 8 0.000079471 0.000167781 0.000734744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005196591 RMS 0.001532049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002160304 RMS 0.000528509 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02728 0.00003 0.00261 0.00553 0.00582 Eigenvalues --- 0.00667 0.00873 0.00958 0.01191 0.01265 Eigenvalues --- 0.01398 0.01469 0.01632 0.01910 0.01966 Eigenvalues --- 0.02123 0.02271 0.02620 0.02664 0.02799 Eigenvalues --- 0.02816 0.03821 0.04626 0.04645 0.05189 Eigenvalues --- 0.06324 0.07558 0.07632 0.09497 0.10917 Eigenvalues --- 0.11272 0.11429 0.15229 0.18362 0.18600 Eigenvalues --- 0.19602 0.19737 0.21483 0.25759 0.26046 Eigenvalues --- 0.26750 0.28097 0.29313 0.32077 0.37490 Eigenvalues --- 0.38536 0.39725 0.49520 0.49827 0.54064 Eigenvalues --- 0.67397 Eigenvectors required to have negative eigenvalues: R18 R21 D21 D37 R25 1 0.31738 0.30817 0.23108 -0.22972 0.22564 R24 R29 D19 D39 R8 1 0.22502 0.21012 0.20502 -0.20365 0.19974 RFO step: Lambda0=2.879426003D-06 Lambda=-8.24860907D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.01897264 RMS(Int)= 0.00046116 Iteration 2 RMS(Cart)= 0.00033549 RMS(Int)= 0.00029889 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00029889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56244 -0.00216 0.00000 -0.00516 -0.00503 2.55740 R2 2.73588 -0.00071 0.00000 0.00203 0.00218 2.73806 R3 2.05883 -0.00001 0.00000 0.00007 0.00007 2.05890 R4 2.75886 -0.00050 0.00000 -0.00130 -0.00133 2.75753 R5 2.05970 0.00002 0.00000 -0.00008 -0.00008 2.05962 R6 2.76679 -0.00204 0.00000 -0.00727 -0.00700 2.75979 R7 2.59499 -0.00017 0.00000 0.00111 0.00173 2.59672 R8 5.25218 0.00066 0.00000 0.02732 0.02718 5.27936 R9 2.75459 -0.00175 0.00000 0.00086 0.00074 2.75533 R10 2.59499 0.00196 0.00000 0.00598 0.00608 2.60107 R11 5.19211 -0.00051 0.00000 0.00846 0.00855 5.20066 R12 2.55794 0.00130 0.00000 0.00150 0.00153 2.55947 R13 2.05990 -0.00007 0.00000 0.00038 0.00038 2.06028 R14 2.05903 0.00001 0.00000 -0.00005 -0.00005 2.05898 R15 2.04420 0.00122 0.00000 0.00556 0.00576 2.04996 R16 4.67556 -0.00005 0.00000 -0.02443 -0.02499 4.65057 R17 5.08789 0.00036 0.00000 -0.02152 -0.02092 5.06697 R18 4.53825 -0.00040 0.00000 0.02642 0.02615 4.56440 R19 2.05148 -0.00009 0.00000 0.00269 0.00304 2.05453 R20 2.05803 -0.00158 0.00000 -0.00831 -0.00771 2.05032 R21 4.38154 0.00039 0.00000 -0.00306 -0.00347 4.37807 R22 2.05574 -0.00046 0.00000 -0.00082 -0.00062 2.05512 R23 5.51313 -0.00025 0.00000 -0.05510 -0.05527 5.45786 R24 6.67151 0.00029 0.00000 -0.14498 -0.14532 6.52619 R25 5.71544 -0.00068 0.00000 0.04788 0.04788 5.76332 R26 4.63062 0.00050 0.00000 0.07130 0.07136 4.70198 R27 2.69367 0.00043 0.00000 -0.00005 0.00001 2.69368 R28 2.68864 0.00050 0.00000 0.00144 0.00183 2.69047 R29 6.96603 -0.00009 0.00000 0.12801 0.12779 7.09383 R30 5.07375 0.00027 0.00000 0.14404 0.14409 5.21784 A1 2.10592 -0.00049 0.00000 -0.00267 -0.00264 2.10328 A2 2.12194 0.00018 0.00000 0.00236 0.00235 2.12429 A3 2.05530 0.00031 0.00000 0.00032 0.00030 2.05560 A4 2.12422 0.00031 0.00000 -0.00526 -0.00542 2.11879 A5 2.11720 -0.00029 0.00000 0.00404 0.00411 2.12131 A6 2.04157 -0.00002 0.00000 0.00136 0.00143 2.04300 A7 2.04727 0.00091 0.00000 0.01551 0.01506 2.06233 A8 2.10950 0.00025 0.00000 0.01878 0.01840 2.12790 A9 2.32776 0.00020 0.00000 0.02691 0.02665 2.35440 A10 2.10892 -0.00106 0.00000 -0.02485 -0.02529 2.08363 A11 2.06606 -0.00083 0.00000 -0.01262 -0.01277 2.05329 A12 2.07780 0.00166 0.00000 0.02407 0.02353 2.10133 A13 2.12823 -0.00093 0.00000 -0.01790 -0.01816 2.11007 A14 2.32552 -0.00042 0.00000 -0.02346 -0.02359 2.30193 A15 2.11879 0.00041 0.00000 0.00362 0.00327 2.12206 A16 2.04460 -0.00041 0.00000 -0.00175 -0.00159 2.04301 A17 2.11963 0.00000 0.00000 -0.00196 -0.00180 2.11783 A18 2.10345 -0.00030 0.00000 0.00201 0.00193 2.10538 A19 2.05638 0.00010 0.00000 -0.00135 -0.00131 2.05507 A20 2.12334 0.00020 0.00000 -0.00065 -0.00062 2.12272 A21 1.78055 -0.00016 0.00000 0.01556 0.01510 1.79566 A22 2.17676 0.00042 0.00000 0.00519 0.00508 2.18184 A23 2.10681 0.00008 0.00000 0.00399 0.00392 2.11073 A24 1.95652 -0.00058 0.00000 -0.00608 -0.00594 1.95057 A25 2.10993 0.00062 0.00000 0.00983 0.00995 2.11988 A26 2.17420 -0.00120 0.00000 -0.02928 -0.02964 2.14456 A27 1.94007 0.00066 0.00000 0.01279 0.01289 1.95296 A28 1.07470 0.00022 0.00000 0.03872 0.03868 1.11338 A29 0.84792 0.00022 0.00000 0.00091 0.00104 0.84897 A30 0.98562 0.00039 0.00000 0.00378 0.00364 0.98926 A31 1.29444 -0.00002 0.00000 0.00713 0.00698 1.30142 A32 0.75139 0.00000 0.00000 -0.00429 -0.00411 0.74728 A33 1.13002 0.00030 0.00000 -0.00322 -0.00328 1.12674 A34 2.28444 0.00033 0.00000 0.00578 0.00516 2.28960 A35 1.71228 -0.00017 0.00000 -0.00386 -0.00338 1.70890 A36 1.14698 -0.00052 0.00000 -0.01515 -0.01508 1.13189 A37 0.99134 -0.00069 0.00000 -0.01249 -0.01245 0.97889 A38 0.77502 0.00029 0.00000 0.00636 0.00645 0.78147 A39 1.27585 -0.00051 0.00000 -0.01160 -0.01170 1.26416 A40 0.85962 0.00005 0.00000 -0.01185 -0.01196 0.84766 A41 2.30555 -0.00014 0.00000 0.01908 0.01853 2.32409 A42 1.68593 0.00026 0.00000 -0.01239 -0.01190 1.67403 A43 1.21019 -0.00011 0.00000 -0.00975 -0.00982 1.20037 A44 1.53805 -0.00034 0.00000 -0.00180 -0.00195 1.53610 A45 0.63637 0.00014 0.00000 -0.00580 -0.00583 0.63054 A46 0.93323 -0.00012 0.00000 -0.01240 -0.01219 0.92104 A47 2.45565 0.00022 0.00000 0.02267 0.02190 2.47755 A48 1.28809 0.00006 0.00000 -0.00579 -0.00590 1.28219 A49 1.63865 -0.00027 0.00000 0.00075 0.00062 1.63926 A50 1.19599 0.00008 0.00000 -0.01075 -0.01068 1.18531 A51 1.84181 0.00039 0.00000 -0.00695 -0.00692 1.83489 A52 2.01086 -0.00008 0.00000 0.01856 0.01858 2.02944 A53 1.61771 0.00014 0.00000 -0.00954 -0.00973 1.60799 A54 1.86025 -0.00039 0.00000 0.03008 0.02996 1.89021 A55 1.97411 0.00016 0.00000 -0.03120 -0.03099 1.94312 A56 1.96691 -0.00018 0.00000 -0.00285 -0.00302 1.96388 A57 0.66045 -0.00018 0.00000 0.00686 0.00651 0.66696 A58 1.79867 -0.00020 0.00000 0.03669 0.03651 1.83518 A59 1.50723 0.00004 0.00000 -0.01753 -0.01743 1.48980 A60 1.78718 0.00021 0.00000 -0.02484 -0.02447 1.76272 A61 2.42860 0.00001 0.00000 -0.03725 -0.03728 2.39133 A62 2.25108 -0.00009 0.00000 -0.00420 -0.00411 2.24697 A63 1.03815 -0.00003 0.00000 -0.03190 -0.03197 1.00618 A64 1.72588 -0.00008 0.00000 -0.04367 -0.04387 1.68201 A65 0.84932 -0.00013 0.00000 -0.01755 -0.01770 0.83163 A66 1.50988 -0.00030 0.00000 -0.00144 -0.00189 1.50799 D1 -0.02813 0.00017 0.00000 0.00326 0.00330 -0.02483 D2 3.13569 0.00009 0.00000 -0.00499 -0.00491 3.13078 D3 3.12113 0.00007 0.00000 0.00107 0.00107 3.12220 D4 0.00177 -0.00001 0.00000 -0.00718 -0.00715 -0.00538 D5 -0.00263 0.00004 0.00000 0.00858 0.00854 0.00591 D6 -3.13951 -0.00003 0.00000 0.00704 0.00702 -3.13248 D7 3.13158 0.00014 0.00000 0.01069 0.01070 -3.14091 D8 -0.00530 0.00007 0.00000 0.00916 0.00918 0.00388 D9 0.03807 -0.00039 0.00000 -0.03431 -0.03469 0.00337 D10 2.98141 0.00003 0.00000 0.01567 0.01626 2.99767 D11 1.65530 0.00028 0.00000 -0.01152 -0.01147 1.64382 D12 -3.12484 -0.00031 0.00000 -0.02636 -0.02680 3.13155 D13 -0.18150 0.00010 0.00000 0.02361 0.02416 -0.15733 D14 -1.50761 0.00036 0.00000 -0.00357 -0.00357 -1.51118 D15 -0.01863 0.00047 0.00000 0.05356 0.05359 0.03496 D16 2.96663 -0.00030 0.00000 0.00681 0.00638 2.97301 D17 -2.96204 -0.00010 0.00000 -0.00162 -0.00113 -2.96318 D18 0.02322 -0.00087 0.00000 -0.04837 -0.04835 -0.02513 D19 2.71031 -0.00033 0.00000 0.00334 0.00343 2.71373 D20 -0.09506 0.00012 0.00000 -0.00728 -0.00736 -0.10243 D21 -0.63655 0.00033 0.00000 0.05989 0.05965 -0.57690 D22 2.84127 0.00078 0.00000 0.04926 0.04886 2.89013 D23 2.33091 0.00007 0.00000 0.01709 0.01708 2.34799 D24 -2.36138 -0.00060 0.00000 -0.00152 -0.00151 -2.36289 D25 -2.17520 -0.00049 0.00000 0.00726 0.00716 -2.16804 D26 1.43747 0.00000 0.00000 0.02517 0.02539 1.46286 D27 -2.86115 -0.00034 0.00000 0.00288 0.00318 -2.85797 D28 2.47211 -0.00012 0.00000 -0.04673 -0.04668 2.42543 D29 -0.39951 -0.00034 0.00000 -0.03704 -0.03697 -0.43648 D30 -0.01041 -0.00030 0.00000 -0.04465 -0.04427 -0.05468 D31 -3.13296 -0.00031 0.00000 -0.03865 -0.03832 3.11191 D32 -2.99092 0.00025 0.00000 -0.00044 -0.00074 -2.99166 D33 0.16972 0.00023 0.00000 0.00556 0.00521 0.17494 D34 -1.70791 -0.00014 0.00000 -0.02896 -0.02882 -1.73673 D35 1.45273 -0.00016 0.00000 -0.02296 -0.02287 1.42986 D36 -2.88277 0.00071 0.00000 0.05553 0.05588 -2.82689 D37 0.65362 0.00032 0.00000 0.07390 0.07393 0.72755 D38 0.09669 -0.00006 0.00000 0.00772 0.00778 0.10447 D39 -2.65010 -0.00046 0.00000 0.02609 0.02584 -2.62427 D40 2.86949 0.00043 0.00000 0.01306 0.01316 2.88266 D41 2.39022 -0.00001 0.00000 0.00593 0.00603 2.39625 D42 -1.42122 0.00027 0.00000 0.02393 0.02353 -1.39768 D43 2.20152 0.00015 0.00000 0.01669 0.01676 2.21828 D44 -2.33587 0.00065 0.00000 0.00842 0.00880 -2.32707 D45 -2.48294 0.00001 0.00000 -0.03320 -0.03380 -2.51674 D46 0.36737 0.00012 0.00000 -0.02721 -0.02746 0.33991 D47 0.02185 0.00004 0.00000 0.01306 0.01306 0.03490 D48 -3.12465 0.00011 0.00000 0.01466 0.01463 -3.11002 D49 -3.13961 0.00005 0.00000 0.00681 0.00686 -3.13276 D50 -0.00292 0.00012 0.00000 0.00841 0.00843 0.00551 D51 1.71535 0.00041 0.00000 0.00546 0.00497 1.72033 D52 -1.73738 0.00009 0.00000 0.01680 0.01637 -1.72101 D53 -1.80029 0.00001 0.00000 -0.02653 -0.02660 -1.82689 D54 -1.48784 -0.00035 0.00000 -0.00660 -0.00726 -1.49509 D55 1.95079 -0.00012 0.00000 -0.01776 -0.01846 1.93233 D56 1.49282 -0.00038 0.00000 -0.01135 -0.01120 1.48162 D57 -1.99526 -0.00043 0.00000 -0.03634 -0.03639 -2.03164 D58 -1.79098 0.00051 0.00000 -0.02305 -0.02206 -1.81304 D59 1.71237 0.00011 0.00000 -0.00671 -0.00604 1.70633 D60 0.02946 -0.00044 0.00000 0.00309 0.00329 0.03275 D61 -0.94095 0.00012 0.00000 0.01500 0.01522 -0.92572 D62 -2.07508 0.00011 0.00000 0.00678 0.00789 -2.06719 D63 -0.01676 -0.00059 0.00000 -0.01851 -0.01864 -0.03540 D64 1.81548 0.00028 0.00000 0.00117 0.00159 1.81707 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.138849 0.001800 NO RMS Displacement 0.018957 0.001200 NO Predicted change in Energy=-4.131909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.079808 0.726044 0.497820 2 6 0 2.002753 1.425618 0.071178 3 6 0 0.805139 0.752468 -0.420674 4 6 0 0.793312 -0.707795 -0.438329 5 6 0 1.966928 -1.400171 0.080490 6 6 0 3.059910 -0.722714 0.505787 7 1 0 -1.119703 1.110512 -1.391362 8 1 0 3.983219 1.223381 0.849330 9 1 0 1.995745 2.515493 0.067412 10 6 0 -0.351829 1.439494 -0.699323 11 6 0 -0.371697 -1.391713 -0.702069 12 1 0 1.936294 -2.489960 0.089128 13 1 0 3.948286 -1.240255 0.866470 14 1 0 -0.483906 -2.439627 -0.444237 15 16 0 -1.614725 -0.051099 0.720984 16 1 0 -0.441411 2.498833 -0.471731 17 1 0 -1.072920 -1.086999 -1.475466 18 8 0 -2.950699 0.007581 0.227434 19 8 0 -1.166588 -0.169478 2.067157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353319 0.000000 3 C 2.453252 1.459222 0.000000 4 C 2.856630 2.504755 1.460418 0.000000 5 C 2.435869 2.826031 2.496953 1.458058 0.000000 6 C 1.448917 2.433474 2.849295 2.455411 1.354413 7 H 4.620900 3.462376 2.185280 2.806090 4.242307 8 H 1.089521 2.137444 3.454687 3.944999 3.396994 9 H 2.136017 1.089904 2.182665 3.477241 3.915792 10 C 3.703821 2.477483 1.374127 2.447513 3.748125 11 C 4.223448 3.764741 2.462040 1.376426 2.466098 12 H 3.437635 3.916183 3.471707 2.181909 1.090254 13 H 2.180938 3.394770 3.937901 3.455413 2.137549 14 H 4.858910 4.624851 3.442625 2.151874 2.713374 15 S 4.763654 3.960946 2.793715 2.752072 3.880525 16 H 4.059777 2.724055 2.146225 3.436294 4.615980 17 H 4.942280 4.262055 2.832548 2.168471 3.429249 18 O 6.079170 5.154797 3.883454 3.869447 5.117267 19 O 4.614829 4.070993 3.305600 3.226213 3.909012 6 7 8 9 10 6 C 0.000000 7 H 4.942576 0.000000 8 H 2.181240 5.574339 0.000000 9 H 3.436656 3.715913 2.496197 0.000000 10 C 4.215139 1.084794 4.608435 2.693837 0.000000 11 C 3.698973 2.701068 5.311389 4.632833 2.831279 12 H 2.135246 4.949178 4.307750 5.005853 4.614951 13 H 1.089566 6.025648 2.463944 4.307732 5.303184 14 H 4.050798 3.728911 5.919979 5.564501 3.889743 15 S 4.727536 2.460974 5.742626 4.477728 2.415378 16 H 4.857278 1.798120 4.790546 2.496133 1.087208 17 H 4.597646 2.199617 6.025535 4.977461 2.739624 18 O 6.061207 2.681325 7.067117 5.548202 3.108598 19 O 4.539519 3.688079 5.472081 4.605258 3.302428 11 12 13 14 15 11 C 0.000000 12 H 2.675623 0.000000 13 H 4.598425 2.492817 0.000000 14 H 1.084985 2.478785 4.775016 0.000000 15 S 2.316775 4.353966 5.690550 2.888176 0.000000 16 H 3.897982 5.554826 5.919544 4.938720 3.049818 17 H 1.087523 3.670370 5.542622 1.799993 2.488179 18 O 3.077865 5.489949 7.039990 3.539073 1.425433 19 O 3.129588 4.350300 5.361916 3.453510 1.423735 16 17 18 19 16 H 0.000000 17 H 3.776834 0.000000 18 O 3.604399 2.761164 0.000000 19 O 3.753893 3.660709 2.568848 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 -2.890950 0.647864 -0.492862 2 6 0 -1.855611 1.406229 -0.063411 3 6 0 -0.678822 0.805525 0.555984 4 6 0 -0.641303 -0.647333 0.699567 5 6 0 -1.767388 -1.408599 0.171986 6 6 0 -2.843993 -0.795508 -0.375258 7 1 0 1.174876 1.289678 1.607101 8 1 0 -3.779677 1.092242 -0.939795 9 1 0 -1.868867 2.492383 -0.152767 10 6 0 0.445717 1.540769 0.844174 11 6 0 0.517364 -1.278814 1.091062 12 1 0 -1.716267 -2.494190 0.258768 13 1 0 -3.698507 -1.362513 -0.743314 14 1 0 0.664651 -2.341828 0.931373 15 16 0 1.821843 -0.034299 -0.363917 16 1 0 0.529841 2.578900 0.532358 17 1 0 1.163305 -0.893351 1.876483 18 8 0 3.123154 0.097413 0.202742 19 8 0 1.460731 -0.276580 -1.719616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0134678 0.6973886 0.6484278 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4422033456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.442003296115E-02 A.U. after 16 cycles Convg = 0.7098D-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 0.000896235 -0.001506031 0.000381411 2 6 -0.003126302 0.000418045 -0.000278860 3 6 -0.002368347 -0.000976773 -0.004388833 4 6 0.003282165 -0.000229749 0.004936092 5 6 -0.000628997 -0.000361765 -0.000942339 6 6 0.000663673 0.000941072 0.000205084 7 1 0.000979999 0.000399721 -0.000764066 8 1 0.000003062 -0.000013375 -0.000022350 9 1 -0.000028600 -0.000053006 -0.000116931 10 6 0.001924020 0.001185704 0.002700243 11 6 -0.001360987 0.000967754 -0.002272103 12 1 -0.000002077 0.000047009 0.000096249 13 1 -0.000065238 0.000026121 0.000122451 14 1 0.000779311 0.000221043 -0.000524773 15 16 0.001107605 0.000606395 -0.000303572 16 1 -0.000363745 -0.001830351 0.000039954 17 1 -0.001133045 0.000134433 0.000884996 18 8 -0.000422806 -0.000496289 0.000102579 19 8 -0.000135927 0.000520042 0.000144768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936092 RMS 0.001376990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001862153 RMS 0.000454505 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02730 -0.00034 0.00291 0.00556 0.00593 Eigenvalues --- 0.00670 0.00871 0.01024 0.01194 0.01265 Eigenvalues --- 0.01388 0.01594 0.01701 0.01929 0.01966 Eigenvalues --- 0.02163 0.02271 0.02623 0.02664 0.02803 Eigenvalues --- 0.02845 0.03820 0.04607 0.04837 0.05195 Eigenvalues --- 0.06343 0.07613 0.08059 0.09500 0.10917 Eigenvalues --- 0.11272 0.11431 0.15228 0.18320 0.18567 Eigenvalues --- 0.19632 0.19755 0.21496 0.25756 0.26048 Eigenvalues --- 0.26751 0.28096 0.29301 0.32116 0.37501 Eigenvalues --- 0.38509 0.39688 0.49531 0.49836 0.54147 Eigenvalues --- 0.67400 Eigenvectors required to have negative eigenvalues: R18 R21 D37 R24 D21 1 0.31621 0.31010 -0.23085 0.22892 0.22836 R25 R29 D19 D39 R23 1 0.22420 0.20704 0.20468 -0.20330 0.20140 RFO step: Lambda0=1.533227834D-06 Lambda=-7.41364163D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.01984401 RMS(Int)= 0.00040780 Iteration 2 RMS(Cart)= 0.00028703 RMS(Int)= 0.00017540 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55740 0.00146 0.00000 -0.00067 -0.00054 2.55686 R2 2.73806 -0.00089 0.00000 -0.00071 -0.00049 2.73757 R3 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R4 2.75753 -0.00168 0.00000 -0.00033 -0.00042 2.75711 R5 2.05962 -0.00005 0.00000 0.00015 0.00015 2.05977 R6 2.75979 -0.00029 0.00000 0.00139 0.00137 2.76116 R7 2.59672 -0.00186 0.00000 -0.00045 -0.00007 2.59665 R8 5.27936 -0.00135 0.00000 -0.02207 -0.02214 5.25721 R9 2.75533 -0.00041 0.00000 0.00268 0.00256 2.75789 R10 2.60107 0.00096 0.00000 -0.00267 -0.00255 2.59852 R11 5.20066 0.00049 0.00000 0.01565 0.01563 5.21629 R12 2.55947 0.00032 0.00000 -0.00009 0.00000 2.55947 R13 2.06028 -0.00005 0.00000 -0.00001 -0.00001 2.06027 R14 2.05898 -0.00003 0.00000 0.00004 0.00004 2.05902 R15 2.04996 -0.00001 0.00000 0.00004 0.00018 2.05014 R16 4.65057 0.00027 0.00000 0.00458 0.00449 4.65506 R17 5.06697 0.00068 0.00000 0.00391 0.00409 5.07106 R18 4.56440 0.00008 0.00000 -0.04836 -0.04845 4.51596 R19 2.05453 -0.00096 0.00000 -0.00077 -0.00044 2.05409 R20 2.05032 -0.00020 0.00000 -0.00045 0.00001 2.05034 R21 4.37807 -0.00019 0.00000 0.04737 0.04731 4.42538 R22 2.05512 -0.00007 0.00000 -0.00158 -0.00141 2.05371 R23 5.45786 -0.00016 0.00000 0.08886 0.08871 5.54657 R24 6.52619 0.00028 0.00000 0.17179 0.17145 6.69764 R25 5.76332 -0.00058 0.00000 -0.07699 -0.07698 5.68634 R26 4.70198 -0.00021 0.00000 -0.02420 -0.02410 4.67788 R27 2.69368 0.00025 0.00000 0.00106 0.00104 2.69472 R28 2.69047 0.00009 0.00000 -0.00091 -0.00053 2.68994 R29 7.09383 -0.00040 0.00000 -0.15425 -0.15458 6.93925 R30 5.21784 -0.00046 0.00000 -0.07519 -0.07511 5.14273 A1 2.10328 0.00015 0.00000 -0.00064 -0.00056 2.10273 A2 2.12429 -0.00007 0.00000 0.00017 0.00013 2.12441 A3 2.05560 -0.00009 0.00000 0.00047 0.00042 2.05602 A4 2.11879 0.00043 0.00000 0.00016 -0.00006 2.11873 A5 2.12131 -0.00014 0.00000 -0.00016 -0.00005 2.12126 A6 2.04300 -0.00029 0.00000 0.00000 0.00011 2.04311 A7 2.06233 -0.00089 0.00000 0.00266 0.00269 2.06502 A8 2.12790 -0.00089 0.00000 -0.00024 -0.00025 2.12765 A9 2.35440 -0.00054 0.00000 -0.00980 -0.00978 2.34462 A10 2.08363 0.00169 0.00000 -0.00294 -0.00296 2.08067 A11 2.05329 0.00113 0.00000 -0.00411 -0.00390 2.04939 A12 2.10133 -0.00158 0.00000 0.00888 0.00874 2.11007 A13 2.11007 0.00055 0.00000 -0.00350 -0.00358 2.10649 A14 2.30193 0.00014 0.00000 0.01744 0.01746 2.31939 A15 2.12206 -0.00034 0.00000 0.00218 0.00189 2.12395 A16 2.04301 0.00021 0.00000 -0.00129 -0.00115 2.04187 A17 2.11783 0.00013 0.00000 -0.00090 -0.00076 2.11707 A18 2.10538 -0.00048 0.00000 0.00034 0.00039 2.10578 A19 2.05507 0.00022 0.00000 -0.00014 -0.00017 2.05491 A20 2.12272 0.00025 0.00000 -0.00020 -0.00023 2.12250 A21 1.79566 -0.00008 0.00000 -0.02008 -0.02019 1.77546 A22 2.18184 -0.00056 0.00000 0.00071 0.00043 2.18227 A23 2.11073 0.00067 0.00000 -0.00654 -0.00654 2.10419 A24 1.95057 -0.00015 0.00000 0.00208 0.00225 1.95282 A25 2.11988 -0.00084 0.00000 0.00075 0.00081 2.12068 A26 2.14456 0.00086 0.00000 0.00855 0.00816 2.15272 A27 1.95296 0.00001 0.00000 -0.00246 -0.00232 1.95064 A28 1.11338 0.00003 0.00000 -0.03229 -0.03221 1.08116 A29 0.84897 -0.00037 0.00000 0.00244 0.00248 0.85144 A30 0.98926 -0.00015 0.00000 0.00225 0.00211 0.99138 A31 1.30142 -0.00019 0.00000 -0.00764 -0.00761 1.29380 A32 0.74728 -0.00022 0.00000 0.00651 0.00663 0.75391 A33 1.12674 -0.00012 0.00000 0.00941 0.00934 1.13609 A34 2.28960 -0.00024 0.00000 0.00088 0.00072 2.29032 A35 1.70890 0.00037 0.00000 -0.00691 -0.00659 1.70231 A36 1.13189 0.00009 0.00000 -0.00141 -0.00138 1.13051 A37 0.97889 0.00003 0.00000 0.00124 0.00123 0.98012 A38 0.78147 -0.00007 0.00000 -0.00929 -0.00918 0.77229 A39 1.26416 -0.00010 0.00000 0.00739 0.00746 1.27161 A40 0.84766 0.00035 0.00000 0.00113 0.00105 0.84871 A41 2.32409 0.00021 0.00000 -0.02037 -0.02047 2.30362 A42 1.67403 -0.00012 0.00000 0.01977 0.02010 1.69412 A43 1.20037 -0.00018 0.00000 0.00278 0.00268 1.20305 A44 1.53610 -0.00016 0.00000 -0.00667 -0.00669 1.52941 A45 0.63054 -0.00014 0.00000 0.01017 0.01014 0.64068 A46 0.92104 -0.00002 0.00000 0.00812 0.00831 0.92935 A47 2.47755 -0.00006 0.00000 -0.02142 -0.02181 2.45575 A48 1.28219 -0.00012 0.00000 0.00449 0.00431 1.28651 A49 1.63926 -0.00017 0.00000 -0.00595 -0.00598 1.63329 A50 1.18531 0.00005 0.00000 0.01133 0.01133 1.19664 A51 1.83489 0.00013 0.00000 0.00581 0.00580 1.84069 A52 2.02944 -0.00003 0.00000 -0.02258 -0.02245 2.00698 A53 1.60799 -0.00024 0.00000 0.01202 0.01192 1.61990 A54 1.89021 -0.00011 0.00000 -0.02144 -0.02151 1.86869 A55 1.94312 0.00025 0.00000 0.02993 0.03016 1.97328 A56 1.96388 -0.00029 0.00000 0.00138 0.00143 1.96531 A57 0.66696 -0.00002 0.00000 -0.01021 -0.01037 0.65659 A58 1.83518 -0.00001 0.00000 -0.02101 -0.02117 1.81401 A59 1.48980 -0.00010 0.00000 0.01971 0.01982 1.50962 A60 1.76272 0.00012 0.00000 0.01424 0.01444 1.77716 A61 2.39133 0.00024 0.00000 0.03141 0.03136 2.42268 A62 2.24697 -0.00011 0.00000 0.00342 0.00325 2.25022 A63 1.00618 0.00010 0.00000 0.03184 0.03190 1.03808 A64 1.68201 0.00014 0.00000 0.03992 0.03993 1.72194 A65 0.83163 -0.00003 0.00000 0.01195 0.01206 0.84368 A66 1.50799 -0.00029 0.00000 0.00223 0.00180 1.50979 D1 -0.02483 -0.00005 0.00000 0.00047 0.00050 -0.02433 D2 3.13078 0.00002 0.00000 0.00054 0.00060 3.13138 D3 3.12220 -0.00006 0.00000 0.00211 0.00210 3.12430 D4 -0.00538 0.00000 0.00000 0.00217 0.00220 -0.00318 D5 0.00591 -0.00006 0.00000 -0.00466 -0.00469 0.00122 D6 -3.13248 0.00001 0.00000 -0.00511 -0.00514 -3.13763 D7 -3.14091 -0.00005 0.00000 -0.00624 -0.00623 3.13605 D8 0.00388 0.00002 0.00000 -0.00669 -0.00668 -0.00280 D9 0.00337 0.00028 0.00000 0.01095 0.01098 0.01435 D10 2.99767 -0.00028 0.00000 0.00659 0.00673 3.00441 D11 1.64382 0.00003 0.00000 0.02743 0.02742 1.67124 D12 3.13155 0.00022 0.00000 0.01088 0.01089 -3.14075 D13 -0.15733 -0.00034 0.00000 0.00652 0.00664 -0.15069 D14 -1.51118 -0.00004 0.00000 0.02736 0.02732 -1.48386 D15 0.03496 -0.00038 0.00000 -0.01793 -0.01795 0.01701 D16 2.97301 0.00025 0.00000 -0.01147 -0.01145 2.96156 D17 -2.96318 0.00038 0.00000 -0.01391 -0.01404 -2.97722 D18 -0.02513 0.00102 0.00000 -0.00745 -0.00754 -0.03267 D19 2.71373 0.00021 0.00000 -0.02065 -0.02069 2.69305 D20 -0.10243 0.00037 0.00000 -0.00610 -0.00611 -0.10854 D21 -0.57690 -0.00058 0.00000 -0.02460 -0.02450 -0.60140 D22 2.89013 -0.00041 0.00000 -0.01004 -0.00993 2.88019 D23 2.34799 -0.00035 0.00000 -0.00473 -0.00472 2.34328 D24 -2.36289 -0.00023 0.00000 -0.00419 -0.00423 -2.36712 D25 -2.16804 -0.00022 0.00000 -0.00796 -0.00803 -2.17607 D26 1.46286 -0.00045 0.00000 -0.01661 -0.01642 1.44644 D27 -2.85797 -0.00026 0.00000 -0.00106 -0.00076 -2.85872 D28 2.42543 -0.00009 0.00000 0.02682 0.02703 2.45246 D29 -0.43648 -0.00015 0.00000 0.03602 0.03606 -0.40042 D30 -0.05468 0.00029 0.00000 0.01443 0.01445 -0.04023 D31 3.11191 0.00015 0.00000 0.01511 0.01511 3.12702 D32 -2.99166 -0.00009 0.00000 0.00642 0.00645 -2.98521 D33 0.17494 -0.00023 0.00000 0.00710 0.00710 0.18204 D34 -1.73673 0.00007 0.00000 0.02762 0.02767 -1.70906 D35 1.42986 -0.00007 0.00000 0.02831 0.02832 1.45818 D36 -2.82689 -0.00068 0.00000 -0.00839 -0.00855 -2.83544 D37 0.72755 -0.00078 0.00000 -0.02836 -0.02861 0.69895 D38 0.10447 0.00004 0.00000 -0.00172 -0.00180 0.10267 D39 -2.62427 -0.00007 0.00000 -0.02169 -0.02186 -2.64613 D40 2.88266 0.00003 0.00000 -0.00648 -0.00657 2.87609 D41 2.39625 0.00010 0.00000 -0.00969 -0.00962 2.38663 D42 -1.39768 -0.00030 0.00000 -0.00702 -0.00727 -1.40495 D43 2.21828 0.00015 0.00000 -0.01498 -0.01498 2.20330 D44 -2.32707 -0.00008 0.00000 0.00535 0.00549 -2.32158 D45 -2.51674 0.00015 0.00000 0.01899 0.01854 -2.49821 D46 0.33991 0.00007 0.00000 0.03230 0.03204 0.37195 D47 0.03490 -0.00010 0.00000 -0.00303 -0.00306 0.03185 D48 -3.11002 -0.00018 0.00000 -0.00256 -0.00259 -3.11261 D49 -3.13276 0.00004 0.00000 -0.00374 -0.00374 -3.13650 D50 0.00551 -0.00003 0.00000 -0.00328 -0.00327 0.00224 D51 1.72033 -0.00008 0.00000 0.01715 0.01701 1.73734 D52 -1.72101 -0.00009 0.00000 0.00235 0.00211 -1.71889 D53 -1.82689 -0.00013 0.00000 0.00967 0.00976 -1.81713 D54 -1.49509 -0.00016 0.00000 0.00602 0.00562 -1.48947 D55 1.93233 0.00008 0.00000 0.01879 0.01849 1.95082 D56 1.48162 -0.00023 0.00000 0.01218 0.01221 1.49383 D57 -2.03164 0.00008 0.00000 0.03249 0.03238 -1.99927 D58 -1.81304 0.00004 0.00000 0.03189 0.03224 -1.78080 D59 1.70633 0.00015 0.00000 0.01322 0.01351 1.71984 D60 0.03275 -0.00034 0.00000 -0.00878 -0.00865 0.02410 D61 -0.92572 0.00001 0.00000 -0.01041 -0.01041 -0.93613 D62 -2.06719 0.00023 0.00000 -0.00576 -0.00481 -2.07201 D63 -0.03540 -0.00007 0.00000 0.00973 0.00949 -0.02591 D64 1.81707 -0.00040 0.00000 -0.00774 -0.00775 1.80932 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.176667 0.001800 NO RMS Displacement 0.019841 0.001200 NO Predicted change in Energy=-2.454206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076321 0.723524 0.504547 2 6 0 1.995337 1.420754 0.084973 3 6 0 0.803081 0.745532 -0.416306 4 6 0 0.792160 -0.715384 -0.439764 5 6 0 1.975828 -1.404533 0.064112 6 6 0 3.065619 -0.725061 0.494358 7 1 0 -1.110746 1.111128 -1.406410 8 1 0 3.975304 1.222543 0.864949 9 1 0 1.981102 2.510604 0.094117 10 6 0 -0.355555 1.429431 -0.695526 11 6 0 -0.366668 -1.408795 -0.698861 12 1 0 1.954571 -2.494548 0.056363 13 1 0 3.958669 -1.241271 0.845342 14 1 0 -0.465932 -2.460230 -0.450192 15 16 0 -1.616459 -0.026384 0.719249 16 1 0 -0.446019 2.485316 -0.453780 17 1 0 -1.091784 -1.101660 -1.447832 18 8 0 -2.947086 0.004634 0.207484 19 8 0 -1.179826 -0.075989 2.073174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353032 0.000000 3 C 2.452768 1.459000 0.000000 4 C 2.859994 2.507203 1.461145 0.000000 5 C 2.435918 2.825431 2.495781 1.459414 0.000000 6 C 1.448660 2.432616 2.847988 2.457904 1.354415 7 H 4.618822 3.459458 2.185566 2.809199 4.244753 8 H 1.089532 2.137268 3.454295 3.948448 3.397171 9 H 2.135792 1.089981 2.182600 3.479311 3.915255 10 C 3.703546 2.477085 1.374089 2.445996 3.747500 11 C 4.224825 3.768264 2.467646 1.375076 2.463623 12 H 3.437322 3.915619 3.470946 2.182377 1.090250 13 H 2.180620 3.393996 3.936608 3.457576 2.137436 14 H 4.857507 4.626693 3.447964 2.151138 2.709465 15 S 4.757167 3.942282 2.781998 2.760340 3.902951 16 H 4.053292 2.717309 2.142079 3.431875 4.611343 17 H 4.951381 4.271110 2.840189 2.171326 3.433359 18 O 6.073424 5.142757 3.873215 3.862553 5.122636 19 O 4.605931 4.034209 3.286993 3.257670 3.969825 6 7 8 9 10 6 C 0.000000 7 H 4.942321 0.000000 8 H 2.181290 5.571300 0.000000 9 H 3.435971 3.710746 2.496021 0.000000 10 C 4.214510 1.084890 4.608061 2.693035 0.000000 11 C 3.697548 2.721082 5.312453 4.637081 2.838250 12 H 2.134796 4.953461 4.307429 5.005365 4.615153 13 H 1.089588 6.025209 2.463949 4.307166 5.302778 14 H 4.046585 3.752964 5.917516 5.567175 3.898954 15 S 4.739259 2.463353 5.731392 4.446295 2.389742 16 H 4.851504 1.799378 4.783486 2.488322 1.086977 17 H 4.604121 2.213256 6.035416 4.986851 2.741244 18 O 6.063611 2.683492 7.059394 5.529898 3.092168 19 O 4.575780 3.677162 5.451730 4.538568 3.257516 11 12 13 14 15 11 C 0.000000 12 H 2.671586 0.000000 13 H 4.595777 2.491907 0.000000 14 H 1.084992 2.473178 4.768791 0.000000 15 S 2.341810 4.391299 5.707355 2.935117 0.000000 16 H 3.902622 5.551768 5.914089 4.945588 3.009081 17 H 1.086776 3.671923 5.548442 1.797968 2.475428 18 O 3.078604 5.504088 7.046176 3.558682 1.425986 19 O 3.181473 4.443129 5.410138 3.544238 1.423453 16 17 18 19 16 H 0.000000 17 H 3.777770 0.000000 18 O 3.584186 2.721416 0.000000 19 O 3.672091 3.668409 2.571090 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 -2.881438 0.692733 -0.459691 2 6 0 -1.834562 1.411774 0.006920 3 6 0 -0.669571 0.762161 0.598088 4 6 0 -0.647245 -0.697471 0.660701 5 6 0 -1.791481 -1.411679 0.103457 6 6 0 -2.858621 -0.754917 -0.410658 7 1 0 1.176283 1.173085 1.693835 8 1 0 -3.760857 1.172900 -0.887645 9 1 0 -1.829394 2.501115 -0.030078 10 6 0 0.463577 1.465067 0.929779 11 6 0 0.499472 -1.371860 1.008656 12 1 0 -1.761137 -2.500851 0.141247 13 1 0 -3.723752 -1.289283 -0.802069 14 1 0 0.623139 -2.428267 0.794372 15 16 0 1.822077 -0.013530 -0.366019 16 1 0 0.559463 2.515252 0.666275 17 1 0 1.174303 -1.037976 1.792369 18 8 0 3.118300 0.044535 0.225478 19 8 0 1.470193 -0.102578 -1.742416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127294 0.6963262 0.6485972 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3946555508 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.427516998099E-02 A.U. after 18 cycles Convg = 0.6647D-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 0.001041127 -0.001444906 0.000629925 2 6 -0.003402940 0.000406238 -0.000405635 3 6 -0.002399344 -0.002260033 -0.004282214 4 6 0.004300151 -0.000548446 0.004666703 5 6 -0.000587026 -0.000298537 -0.000815867 6 6 0.000397504 0.000523477 0.000056863 7 1 0.000842585 0.000066570 -0.000612148 8 1 0.000058222 -0.000022266 -0.000112326 9 1 -0.000046512 -0.000059845 -0.000137116 10 6 0.001539886 0.002053931 0.002658224 11 6 -0.000954540 0.001968372 -0.002135895 12 1 -0.000028045 0.000035773 0.000190058 13 1 -0.000056408 0.000005960 0.000098322 14 1 0.000602978 0.000542528 -0.000160056 15 16 0.000386283 0.000519194 -0.000187729 16 1 -0.000692780 -0.001261560 -0.000327636 17 1 -0.000785567 -0.000005821 0.000361467 18 8 -0.000084292 -0.000337833 0.000538624 19 8 -0.000131281 0.000117206 -0.000023564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666703 RMS 0.001423345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002039708 RMS 0.000489044 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02730 -0.00039 0.00248 0.00518 0.00586 Eigenvalues --- 0.00685 0.00868 0.01032 0.01193 0.01279 Eigenvalues --- 0.01395 0.01542 0.01617 0.01933 0.01994 Eigenvalues --- 0.02107 0.02271 0.02620 0.02663 0.02806 Eigenvalues --- 0.02882 0.03829 0.04631 0.05073 0.05199 Eigenvalues --- 0.06332 0.07629 0.08865 0.09520 0.10917 Eigenvalues --- 0.11272 0.11434 0.15228 0.18363 0.18603 Eigenvalues --- 0.19681 0.19742 0.21505 0.25758 0.26048 Eigenvalues --- 0.26751 0.28098 0.29356 0.32122 0.37543 Eigenvalues --- 0.38556 0.39727 0.49546 0.49841 0.54224 Eigenvalues --- 0.67403 Eigenvectors required to have negative eigenvalues: R18 R21 R24 D37 D21 1 0.31437 0.31273 0.23171 -0.23032 0.22908 R25 R23 D19 D39 R29 1 0.22020 0.20515 0.20381 -0.20331 0.20306 RFO step: Lambda0=3.027016558D-07 Lambda=-8.05966614D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.02397390 RMS(Int)= 0.00054785 Iteration 2 RMS(Cart)= 0.00033694 RMS(Int)= 0.00023677 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00023677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55686 0.00173 0.00000 0.00320 0.00334 2.56020 R2 2.73757 -0.00075 0.00000 -0.00022 0.00007 2.73764 R3 2.05892 0.00000 0.00000 -0.00005 -0.00005 2.05887 R4 2.75711 -0.00177 0.00000 -0.00033 -0.00046 2.75665 R5 2.05977 -0.00006 0.00000 0.00031 0.00031 2.06007 R6 2.76116 -0.00055 0.00000 0.00263 0.00279 2.76395 R7 2.59665 -0.00099 0.00000 0.01037 0.01046 2.60711 R8 5.25721 -0.00151 0.00000 -0.05103 -0.05067 5.20654 R9 2.75789 -0.00049 0.00000 -0.00089 -0.00102 2.75687 R10 2.59852 0.00042 0.00000 -0.00663 -0.00642 2.59210 R11 5.21629 0.00092 0.00000 0.05334 0.05371 5.27000 R12 2.55947 -0.00011 0.00000 -0.00132 -0.00118 2.55830 R13 2.06027 -0.00004 0.00000 -0.00021 -0.00021 2.06007 R14 2.05902 -0.00002 0.00000 -0.00005 -0.00005 2.05898 R15 2.05014 -0.00007 0.00000 0.00502 0.00520 2.05535 R16 4.65506 0.00028 0.00000 -0.02404 -0.02434 4.63072 R17 5.07106 0.00048 0.00000 -0.03968 -0.03913 5.03194 R18 4.51596 0.00005 0.00000 -0.08118 -0.08172 4.43424 R19 2.05409 -0.00075 0.00000 0.00264 0.00285 2.05693 R20 2.05034 -0.00010 0.00000 -0.00230 -0.00223 2.04811 R21 4.42538 -0.00015 0.00000 0.09298 0.09266 4.51804 R22 2.05371 -0.00001 0.00000 -0.00426 -0.00419 2.04952 R23 5.54657 -0.00036 0.00000 0.10726 0.10714 5.65370 R24 6.69764 -0.00003 0.00000 0.10171 0.10156 6.79920 R25 5.68634 -0.00043 0.00000 -0.10890 -0.10934 5.57700 R26 4.67788 -0.00009 0.00000 0.04822 0.04816 4.72604 R27 2.69472 -0.00022 0.00000 -0.00068 -0.00082 2.69391 R28 2.68994 -0.00002 0.00000 -0.00153 -0.00146 2.68847 R29 6.93925 -0.00015 0.00000 -0.10926 -0.10928 6.82996 R30 5.14273 -0.00015 0.00000 0.08858 0.08865 5.23138 A1 2.10273 0.00009 0.00000 0.00179 0.00189 2.10462 A2 2.12441 -0.00002 0.00000 -0.00126 -0.00131 2.12310 A3 2.05602 -0.00007 0.00000 -0.00051 -0.00057 2.05546 A4 2.11873 0.00049 0.00000 0.00368 0.00336 2.12209 A5 2.12126 -0.00015 0.00000 -0.00299 -0.00283 2.11843 A6 2.04311 -0.00034 0.00000 -0.00071 -0.00055 2.04257 A7 2.06502 -0.00110 0.00000 -0.01037 -0.01018 2.05484 A8 2.12765 -0.00103 0.00000 -0.00264 -0.00279 2.12486 A9 2.34462 -0.00062 0.00000 -0.01694 -0.01680 2.32782 A10 2.08067 0.00204 0.00000 0.01344 0.01342 2.09409 A11 2.04939 0.00136 0.00000 0.00982 0.01002 2.05941 A12 2.11007 -0.00199 0.00000 -0.01564 -0.01543 2.09464 A13 2.10649 0.00072 0.00000 0.00670 0.00633 2.11283 A14 2.31939 0.00009 0.00000 0.01911 0.01919 2.33858 A15 2.12395 -0.00027 0.00000 -0.00324 -0.00357 2.12039 A16 2.04187 0.00018 0.00000 0.00100 0.00116 2.04303 A17 2.11707 0.00009 0.00000 0.00231 0.00247 2.11955 A18 2.10578 -0.00057 0.00000 -0.00181 -0.00170 2.10408 A19 2.05491 0.00029 0.00000 0.00081 0.00075 2.05566 A20 2.12250 0.00028 0.00000 0.00099 0.00093 2.12343 A21 1.77546 -0.00022 0.00000 -0.03697 -0.03744 1.73802 A22 2.18227 -0.00090 0.00000 -0.02302 -0.02348 2.15879 A23 2.10419 0.00111 0.00000 0.02310 0.02319 2.12737 A24 1.95282 -0.00021 0.00000 -0.00565 -0.00535 1.94747 A25 2.12068 -0.00106 0.00000 -0.01797 -0.01795 2.10273 A26 2.15272 0.00114 0.00000 0.01934 0.01902 2.17174 A27 1.95064 -0.00007 0.00000 0.00631 0.00638 1.95702 A28 1.08116 0.00011 0.00000 -0.00813 -0.00819 1.07297 A29 0.85144 -0.00027 0.00000 0.00527 0.00513 0.85658 A30 0.99138 -0.00042 0.00000 -0.00572 -0.00598 0.98540 A31 1.29380 -0.00040 0.00000 -0.01726 -0.01737 1.27643 A32 0.75391 0.00007 0.00000 0.02010 0.02040 0.77431 A33 1.13609 -0.00033 0.00000 -0.00023 -0.00048 1.13561 A34 2.29032 -0.00015 0.00000 0.00011 -0.00018 2.29015 A35 1.70231 0.00035 0.00000 -0.00889 -0.00883 1.69348 A36 1.13051 0.00021 0.00000 -0.00343 -0.00378 1.12673 A37 0.98012 0.00021 0.00000 0.00625 0.00596 0.98609 A38 0.77229 -0.00020 0.00000 -0.01854 -0.01829 0.75401 A39 1.27161 0.00012 0.00000 0.01946 0.01936 1.29098 A40 0.84871 0.00026 0.00000 -0.00688 -0.00691 0.84180 A41 2.30362 0.00032 0.00000 0.01006 0.00986 2.31347 A42 1.69412 -0.00018 0.00000 -0.00317 -0.00306 1.69107 A43 1.20305 -0.00024 0.00000 -0.01269 -0.01280 1.19024 A44 1.52941 -0.00019 0.00000 -0.02078 -0.02073 1.50868 A45 0.64068 -0.00015 0.00000 0.01357 0.01371 0.65439 A46 0.92935 -0.00011 0.00000 -0.00559 -0.00563 0.92372 A47 2.45575 -0.00002 0.00000 0.00196 0.00174 2.45748 A48 1.28651 -0.00018 0.00000 -0.00147 -0.00163 1.28487 A49 1.63329 -0.00017 0.00000 -0.01138 -0.01137 1.62191 A50 1.19664 -0.00004 0.00000 0.00452 0.00442 1.20106 A51 1.84069 0.00007 0.00000 -0.01288 -0.01308 1.82761 A52 2.00698 0.00001 0.00000 -0.00457 -0.00455 2.00243 A53 1.61990 -0.00028 0.00000 0.00983 0.00982 1.62973 A54 1.86869 0.00007 0.00000 0.01960 0.01950 1.88819 A55 1.97328 0.00020 0.00000 -0.00142 -0.00142 1.97186 A56 1.96531 -0.00026 0.00000 0.00006 0.00022 1.96554 A57 0.65659 0.00001 0.00000 -0.01294 -0.01280 0.64379 A58 1.81401 0.00012 0.00000 0.03058 0.03042 1.84442 A59 1.50962 -0.00019 0.00000 0.01298 0.01301 1.52263 A60 1.77716 -0.00003 0.00000 -0.02873 -0.02921 1.74794 A61 2.42268 0.00020 0.00000 -0.00862 -0.00860 2.41408 A62 2.25022 -0.00016 0.00000 0.00045 0.00026 2.25048 A63 1.03808 0.00001 0.00000 0.01074 0.01053 1.04861 A64 1.72194 -0.00001 0.00000 0.02250 0.02223 1.74417 A65 0.84368 -0.00011 0.00000 -0.00731 -0.00764 0.83604 A66 1.50979 -0.00027 0.00000 0.00118 0.00112 1.51091 D1 -0.02433 -0.00005 0.00000 -0.00453 -0.00450 -0.02883 D2 3.13138 0.00001 0.00000 -0.00316 -0.00315 3.12822 D3 3.12430 -0.00011 0.00000 -0.00677 -0.00676 3.11753 D4 -0.00318 -0.00005 0.00000 -0.00540 -0.00542 -0.00860 D5 0.00122 -0.00005 0.00000 -0.00440 -0.00439 -0.00318 D6 -3.13763 0.00001 0.00000 -0.00090 -0.00095 -3.13858 D7 3.13605 0.00000 0.00000 -0.00225 -0.00222 3.13383 D8 -0.00280 0.00007 0.00000 0.00125 0.00122 -0.00157 D9 0.01435 0.00022 0.00000 0.01123 0.01112 0.02548 D10 3.00441 -0.00033 0.00000 0.01573 0.01570 3.02010 D11 1.67124 0.00005 0.00000 0.04534 0.04540 1.71665 D12 -3.14075 0.00016 0.00000 0.00990 0.00982 -3.13093 D13 -0.15069 -0.00039 0.00000 0.01440 0.01439 -0.13630 D14 -1.48386 -0.00001 0.00000 0.04401 0.04410 -1.43976 D15 0.01701 -0.00028 0.00000 -0.00917 -0.00914 0.00787 D16 2.96156 0.00031 0.00000 -0.00328 -0.00311 2.95845 D17 -2.97722 0.00052 0.00000 -0.01218 -0.01223 -2.98946 D18 -0.03267 0.00111 0.00000 -0.00629 -0.00620 -0.03887 D19 2.69305 0.00037 0.00000 -0.01215 -0.01178 2.68127 D20 -0.10854 0.00040 0.00000 0.00939 0.00949 -0.09905 D21 -0.60140 -0.00045 0.00000 -0.00963 -0.00913 -0.61053 D22 2.88019 -0.00042 0.00000 0.01191 0.01214 2.89233 D23 2.34328 -0.00043 0.00000 0.00383 0.00381 2.34709 D24 -2.36712 -0.00024 0.00000 -0.01342 -0.01328 -2.38040 D25 -2.17607 -0.00019 0.00000 -0.01147 -0.01131 -2.18738 D26 1.44644 -0.00037 0.00000 -0.00740 -0.00725 1.43919 D27 -2.85872 -0.00032 0.00000 -0.00375 -0.00361 -2.86234 D28 2.45246 -0.00005 0.00000 -0.03784 -0.03749 2.41497 D29 -0.40042 -0.00017 0.00000 -0.00857 -0.00834 -0.40876 D30 -0.04023 0.00019 0.00000 0.00080 0.00089 -0.03934 D31 3.12702 0.00006 0.00000 -0.00248 -0.00237 3.12465 D32 -2.98521 -0.00008 0.00000 -0.00242 -0.00263 -2.98784 D33 0.18204 -0.00021 0.00000 -0.00570 -0.00589 0.17615 D34 -1.70906 0.00001 0.00000 0.03451 0.03440 -1.67467 D35 1.45818 -0.00011 0.00000 0.03123 0.03114 1.48932 D36 -2.83544 -0.00067 0.00000 0.01678 0.01651 -2.81893 D37 0.69895 -0.00068 0.00000 -0.00895 -0.00920 0.68975 D38 0.10267 0.00000 0.00000 0.02310 0.02304 0.12571 D39 -2.64613 -0.00001 0.00000 -0.00263 -0.00267 -2.64879 D40 2.87609 0.00015 0.00000 0.00067 0.00042 2.87652 D41 2.38663 0.00025 0.00000 -0.00963 -0.00975 2.37687 D42 -1.40495 -0.00026 0.00000 -0.01254 -0.01265 -1.41760 D43 2.20330 0.00034 0.00000 -0.00687 -0.00694 2.19637 D44 -2.32158 -0.00018 0.00000 -0.00376 -0.00381 -2.32539 D45 -2.49821 0.00031 0.00000 -0.03202 -0.03271 -2.53092 D46 0.37195 0.00015 0.00000 -0.00509 -0.00523 0.36672 D47 0.03185 -0.00006 0.00000 0.00595 0.00586 0.03771 D48 -3.11261 -0.00012 0.00000 0.00231 0.00228 -3.11032 D49 -3.13650 0.00007 0.00000 0.00935 0.00924 -3.12726 D50 0.00224 0.00001 0.00000 0.00571 0.00566 0.00790 D51 1.73734 -0.00026 0.00000 0.05431 0.05340 1.79074 D52 -1.71889 -0.00005 0.00000 0.03968 0.03942 -1.67948 D53 -1.81713 -0.00023 0.00000 -0.02436 -0.02336 -1.84049 D54 -1.48947 -0.00009 0.00000 0.00189 0.00203 -1.48744 D55 1.95082 0.00010 0.00000 0.02491 0.02513 1.97595 D56 1.49383 -0.00017 0.00000 -0.00904 -0.00898 1.48484 D57 -1.99927 0.00013 0.00000 0.01747 0.01726 -1.98201 D58 -1.78080 -0.00019 0.00000 0.04582 0.04622 -1.73458 D59 1.71984 0.00004 0.00000 0.02760 0.02761 1.74745 D60 0.02410 -0.00012 0.00000 -0.00006 -0.00008 0.02402 D61 -0.93613 0.00012 0.00000 0.00694 0.00734 -0.92879 D62 -2.07201 0.00017 0.00000 0.00057 0.00040 -2.07161 D63 -0.02591 -0.00019 0.00000 -0.01300 -0.01289 -0.03880 D64 1.80932 -0.00029 0.00000 -0.00973 -0.01051 1.79882 Item Value Threshold Converged? Maximum Force 0.002040 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.152279 0.001800 NO RMS Displacement 0.023977 0.001200 NO Predicted change in Energy=-2.697394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068269 0.716892 0.513321 2 6 0 1.976406 1.408039 0.106340 3 6 0 0.791248 0.730663 -0.407979 4 6 0 0.803776 -0.731518 -0.441606 5 6 0 1.993889 -1.417613 0.049527 6 6 0 3.077678 -0.731441 0.482338 7 1 0 -1.104266 1.086570 -1.423539 8 1 0 3.962163 1.222659 0.876881 9 1 0 1.950758 2.497482 0.135792 10 6 0 -0.371809 1.416852 -0.690472 11 6 0 -0.351118 -1.421601 -0.709008 12 1 0 1.980405 -2.507537 0.032592 13 1 0 3.978673 -1.240828 0.822749 14 1 0 -0.437034 -2.470634 -0.450552 15 16 0 -1.618827 0.016197 0.719904 16 1 0 -0.486698 2.473980 -0.457932 17 1 0 -1.089376 -1.120158 -1.444109 18 8 0 -2.949819 0.085217 0.214038 19 8 0 -1.176401 -0.013608 2.071713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354800 0.000000 3 C 2.456382 1.458754 0.000000 4 C 2.852666 2.500602 1.462622 0.000000 5 C 2.434237 2.826277 2.504146 1.458872 0.000000 6 C 1.448695 2.435478 2.856253 2.454445 1.353792 7 H 4.614991 3.454622 2.179679 2.812519 4.247284 8 H 1.089505 2.138067 3.456534 3.941145 3.395534 9 H 2.135851 1.090143 2.182155 3.474967 3.916283 10 C 3.711226 2.479738 1.379622 2.461590 3.765410 11 C 4.214197 3.753535 2.455170 1.371678 2.464640 12 H 3.436786 3.916273 3.477663 2.182559 1.090140 13 H 2.181112 3.396883 3.944763 3.455135 2.137403 14 H 4.834928 4.602057 3.429110 2.136403 2.695983 15 S 4.743682 3.903766 2.755185 2.788762 3.944228 16 H 4.082706 2.742538 2.162127 3.455547 4.642771 17 H 4.948970 4.265524 2.834757 2.177173 3.438889 18 O 6.058545 5.101877 3.846958 3.896973 5.169701 19 O 4.580332 3.977935 3.251839 3.279218 4.013877 6 7 8 9 10 6 C 0.000000 7 H 4.942285 0.000000 8 H 2.180937 5.565892 0.000000 9 H 3.437440 3.708821 2.494020 0.000000 10 C 4.229611 1.087642 4.612767 2.691615 0.000000 11 C 3.694898 2.714537 5.302033 4.622936 2.838589 12 H 2.135602 4.955110 4.307500 5.006171 4.632122 13 H 1.089563 6.024854 2.464137 4.308053 5.317875 14 H 4.030915 3.747747 5.895374 5.543242 3.895428 15 S 4.761571 2.450474 5.712061 4.386331 2.346497 16 H 4.885040 1.799636 4.810395 2.508835 1.088483 17 H 4.607238 2.206874 6.032730 4.982552 2.742132 18 O 6.088484 2.662787 7.036237 5.462673 3.039330 19 O 4.597672 3.665022 5.418563 4.453368 3.212982 11 12 13 14 15 11 C 0.000000 12 H 2.676794 0.000000 13 H 4.596309 2.494389 0.000000 14 H 1.083813 2.465522 4.757330 0.000000 15 S 2.390845 4.449281 5.737831 2.991811 0.000000 16 H 3.906018 5.580567 5.948066 4.944869 2.951221 17 H 1.084558 3.678182 5.553227 1.799026 2.500915 18 O 3.142572 5.573365 7.080461 3.645290 1.425554 19 O 3.224275 4.510335 5.444334 3.597981 1.422680 16 17 18 19 16 H 0.000000 17 H 3.775393 0.000000 18 O 3.496383 2.768325 0.000000 19 O 3.614262 3.686873 2.570162 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 -2.855949 0.764118 -0.428879 2 6 0 -1.781260 1.426526 0.062795 3 6 0 -0.640281 0.716746 0.630546 4 6 0 -0.676425 -0.745415 0.624064 5 6 0 -1.843888 -1.398985 0.042529 6 6 0 -2.888612 -0.684184 -0.437435 7 1 0 1.193868 1.015155 1.769779 8 1 0 -3.718103 1.293697 -0.832932 9 1 0 -1.737778 2.515800 0.064239 10 6 0 0.513080 1.376255 1.002251 11 6 0 0.449429 -1.461007 0.943254 12 1 0 -1.847550 -2.489057 0.030987 13 1 0 -3.774253 -1.169765 -0.846087 14 1 0 0.535679 -2.504262 0.662486 15 16 0 1.824110 -0.007641 -0.365989 16 1 0 0.657701 2.437027 0.805676 17 1 0 1.145197 -1.190827 1.730131 18 8 0 3.122157 0.026455 0.222326 19 8 0 1.465706 0.004814 -1.742727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0135653 0.6956432 0.6480329 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3328348491 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.436777450966E-02 A.U. after 17 cycles Convg = 0.8144D-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 -0.000205744 -0.000602520 -0.000191607 2 6 -0.002255846 0.000141022 0.000030478 3 6 -0.001323955 0.001745421 -0.004099281 4 6 0.001026821 0.004023610 0.003457340 5 6 -0.001068268 0.000037053 -0.000506779 6 6 0.000649308 0.001028368 0.000435470 7 1 0.000863934 0.000839536 -0.000586994 8 1 -0.000046957 0.000013918 0.000006983 9 1 -0.000004983 -0.000079652 -0.000162885 10 6 0.004201267 -0.002212323 0.002054108 11 6 -0.001611089 -0.000946869 -0.000902471 12 1 0.000028866 0.000080159 -0.000045920 13 1 -0.000031772 0.000046563 0.000078510 14 1 -0.000745848 -0.000665286 -0.000722094 15 16 0.000411358 -0.000771130 -0.000967117 16 1 0.001192797 -0.002879586 0.000082153 17 1 -0.000788013 0.000745613 0.000959104 18 8 -0.000415814 -0.000675505 0.000370554 19 8 0.000123936 0.000131607 0.000710449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201267 RMS 0.001380840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005193516 RMS 0.000670643 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02727 -0.00232 0.00261 0.00516 0.00599 Eigenvalues --- 0.00730 0.00871 0.01027 0.01193 0.01284 Eigenvalues --- 0.01399 0.01600 0.01763 0.01959 0.01988 Eigenvalues --- 0.02125 0.02271 0.02620 0.02657 0.02817 Eigenvalues --- 0.02876 0.03831 0.04633 0.05140 0.05249 Eigenvalues --- 0.06335 0.07646 0.08974 0.09530 0.10917 Eigenvalues --- 0.11273 0.11434 0.15227 0.18364 0.18612 Eigenvalues --- 0.19685 0.19738 0.21502 0.25760 0.26048 Eigenvalues --- 0.26751 0.28102 0.29600 0.32114 0.37542 Eigenvalues --- 0.38543 0.39703 0.49569 0.49828 0.54227 Eigenvalues --- 0.67410 Eigenvectors required to have negative eigenvalues: R21 R18 R24 D37 D21 1 0.31436 0.31387 0.23229 -0.23047 0.22787 R25 R23 D39 D19 R29 1 0.21708 0.20837 -0.20372 0.20162 0.20145 RFO step: Lambda0=2.938329319D-08 Lambda=-2.42935785D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02179709 RMS(Int)= 0.00041288 Iteration 2 RMS(Cart)= 0.00044267 RMS(Int)= 0.00020735 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56020 -0.00024 0.00000 -0.00252 -0.00250 2.55770 R2 2.73764 -0.00087 0.00000 0.00026 0.00030 2.73793 R3 2.05887 -0.00003 0.00000 -0.00004 -0.00004 2.05882 R4 2.75665 -0.00182 0.00000 -0.00203 -0.00204 2.75460 R5 2.06007 -0.00008 0.00000 -0.00059 -0.00059 2.05948 R6 2.76395 -0.00113 0.00000 -0.00159 -0.00144 2.76252 R7 2.60711 -0.00519 0.00000 -0.01794 -0.01733 2.58978 R8 5.20654 -0.00028 0.00000 0.00087 0.00017 5.20671 R9 2.75687 -0.00068 0.00000 0.00282 0.00280 2.75967 R10 2.59210 0.00264 0.00000 0.00918 0.00958 2.60168 R11 5.27000 -0.00101 0.00000 0.00916 0.00852 5.27852 R12 2.55830 0.00060 0.00000 0.00005 0.00007 2.55837 R13 2.06007 -0.00008 0.00000 0.00034 0.00034 2.06041 R14 2.05898 -0.00002 0.00000 0.00007 0.00007 2.05905 R15 2.05535 0.00005 0.00000 -0.00207 -0.00205 2.05330 R16 4.63072 0.00005 0.00000 -0.02526 -0.02535 4.60538 R17 5.03194 0.00108 0.00000 -0.01730 -0.01716 5.01478 R18 4.43424 0.00057 0.00000 -0.06161 -0.06116 4.37307 R19 2.05693 -0.00163 0.00000 -0.00635 -0.00608 2.05085 R20 2.04811 0.00072 0.00000 0.00520 0.00530 2.05341 R21 4.51804 -0.00081 0.00000 0.06788 0.06813 4.58617 R22 2.04952 -0.00020 0.00000 -0.00029 -0.00018 2.04934 R23 5.65370 -0.00030 0.00000 0.09130 0.09144 5.74514 R24 6.79920 0.00025 0.00000 0.11119 0.11118 6.91038 R25 5.57700 -0.00075 0.00000 -0.11009 -0.11003 5.46697 R26 4.72604 -0.00025 0.00000 0.03976 0.03986 4.76590 R27 2.69391 0.00003 0.00000 -0.00077 -0.00081 2.69309 R28 2.68847 0.00064 0.00000 0.00085 0.00107 2.68954 R29 6.82996 -0.00027 0.00000 -0.15594 -0.15609 6.67387 R30 5.23138 -0.00069 0.00000 0.10564 0.10535 5.33672 A1 2.10462 -0.00001 0.00000 -0.00209 -0.00210 2.10252 A2 2.12310 -0.00003 0.00000 0.00173 0.00174 2.12483 A3 2.05546 0.00004 0.00000 0.00034 0.00034 2.05580 A4 2.12209 0.00037 0.00000 -0.00514 -0.00520 2.11690 A5 2.11843 -0.00012 0.00000 0.00361 0.00363 2.12206 A6 2.04257 -0.00026 0.00000 0.00161 0.00163 2.04420 A7 2.05484 -0.00002 0.00000 0.01404 0.01405 2.06888 A8 2.12486 -0.00040 0.00000 -0.00369 -0.00363 2.12123 A9 2.32782 -0.00046 0.00000 0.00141 0.00082 2.32864 A10 2.09409 0.00033 0.00000 -0.01237 -0.01252 2.08157 A11 2.05941 0.00030 0.00000 -0.01411 -0.01413 2.04527 A12 2.09464 0.00002 0.00000 0.01060 0.01036 2.10500 A13 2.11283 -0.00026 0.00000 0.00588 0.00606 2.11889 A14 2.33858 -0.00027 0.00000 -0.00571 -0.00632 2.33226 A15 2.12039 -0.00024 0.00000 0.00480 0.00474 2.12512 A16 2.04303 0.00013 0.00000 -0.00199 -0.00196 2.04107 A17 2.11955 0.00011 0.00000 -0.00292 -0.00289 2.11666 A18 2.10408 -0.00040 0.00000 0.00200 0.00198 2.10606 A19 2.05566 0.00016 0.00000 -0.00105 -0.00105 2.05461 A20 2.12343 0.00024 0.00000 -0.00094 -0.00093 2.12250 A21 1.73802 0.00039 0.00000 -0.01849 -0.01819 1.71984 A22 2.15879 0.00093 0.00000 0.02114 0.02084 2.17963 A23 2.12737 -0.00101 0.00000 -0.03473 -0.03466 2.09271 A24 1.94747 -0.00001 0.00000 0.01154 0.01171 1.95918 A25 2.10273 0.00114 0.00000 0.03511 0.03515 2.13788 A26 2.17174 -0.00063 0.00000 -0.02251 -0.02267 2.14907 A27 1.95702 -0.00041 0.00000 -0.00812 -0.00811 1.94891 A28 1.07297 -0.00011 0.00000 -0.02624 -0.02618 1.04679 A29 0.85658 -0.00080 0.00000 0.00267 0.00275 0.85932 A30 0.98540 0.00042 0.00000 -0.00092 -0.00090 0.98449 A31 1.27643 0.00068 0.00000 -0.00157 -0.00171 1.27471 A32 0.77431 -0.00136 0.00000 -0.00212 -0.00225 0.77206 A33 1.13561 0.00014 0.00000 -0.01159 -0.01145 1.12416 A34 2.29015 -0.00036 0.00000 0.00559 0.00553 2.29567 A35 1.69348 0.00040 0.00000 -0.01253 -0.01268 1.68080 A36 1.12673 -0.00062 0.00000 0.00421 0.00435 1.13109 A37 0.98609 -0.00109 0.00000 -0.00447 -0.00446 0.98163 A38 0.75401 0.00093 0.00000 0.00174 0.00162 0.75563 A39 1.29098 -0.00138 0.00000 0.00009 -0.00008 1.29090 A40 0.84180 0.00048 0.00000 -0.00716 -0.00707 0.83473 A41 2.31347 0.00020 0.00000 0.02172 0.02174 2.33522 A42 1.69107 -0.00007 0.00000 -0.01233 -0.01252 1.67855 A43 1.19024 -0.00026 0.00000 0.00148 0.00147 1.19171 A44 1.50868 -0.00013 0.00000 -0.00952 -0.00957 1.49912 A45 0.65439 -0.00019 0.00000 0.01504 0.01508 0.66947 A46 0.92372 -0.00014 0.00000 -0.00554 -0.00534 0.91838 A47 2.45748 -0.00009 0.00000 -0.01039 -0.01046 2.44702 A48 1.28487 -0.00042 0.00000 -0.00468 -0.00484 1.28003 A49 1.62191 -0.00027 0.00000 -0.01074 -0.01099 1.61093 A50 1.20106 -0.00023 0.00000 -0.01214 -0.01219 1.18887 A51 1.82761 0.00059 0.00000 0.00267 0.00276 1.83036 A52 2.00243 -0.00007 0.00000 -0.01344 -0.01344 1.98898 A53 1.62973 -0.00064 0.00000 0.00549 0.00525 1.63498 A54 1.88819 -0.00025 0.00000 0.02291 0.02289 1.91109 A55 1.97186 0.00008 0.00000 -0.00552 -0.00560 1.96625 A56 1.96554 -0.00050 0.00000 -0.00067 -0.00091 1.96463 A57 0.64379 0.00003 0.00000 -0.01228 -0.01219 0.63160 A58 1.84442 -0.00045 0.00000 0.01337 0.01355 1.85797 A59 1.52263 -0.00043 0.00000 0.00272 0.00266 1.52530 A60 1.74794 0.00082 0.00000 0.00277 0.00284 1.75078 A61 2.41408 0.00007 0.00000 -0.00821 -0.00866 2.40541 A62 2.25048 -0.00006 0.00000 -0.00269 -0.00294 2.24753 A63 1.04861 0.00038 0.00000 0.03386 0.03412 1.08273 A64 1.74417 -0.00026 0.00000 0.00345 0.00356 1.74773 A65 0.83604 -0.00017 0.00000 -0.01202 -0.01195 0.82408 A66 1.51091 -0.00048 0.00000 0.00281 0.00245 1.51336 D1 -0.02883 -0.00009 0.00000 -0.01173 -0.01182 -0.04065 D2 3.12822 -0.00006 0.00000 -0.01792 -0.01805 3.11017 D3 3.11753 -0.00005 0.00000 -0.00690 -0.00689 3.11064 D4 -0.00860 -0.00002 0.00000 -0.01309 -0.01312 -0.02172 D5 -0.00318 -0.00002 0.00000 0.01022 0.01027 0.00709 D6 -3.13858 -0.00002 0.00000 0.00942 0.00953 -3.12905 D7 3.13383 -0.00006 0.00000 0.00557 0.00553 3.13936 D8 -0.00157 -0.00006 0.00000 0.00478 0.00479 0.00322 D9 0.02548 0.00034 0.00000 -0.00036 -0.00035 0.02512 D10 3.02010 -0.00036 0.00000 -0.01700 -0.01701 3.00310 D11 1.71665 -0.00023 0.00000 0.01989 0.01964 1.73629 D12 -3.13093 0.00031 0.00000 0.00560 0.00563 -3.12530 D13 -0.13630 -0.00040 0.00000 -0.01105 -0.01102 -0.14733 D14 -1.43976 -0.00026 0.00000 0.02585 0.02562 -1.41414 D15 0.00787 -0.00047 0.00000 0.01375 0.01378 0.02164 D16 2.95845 -0.00012 0.00000 0.02804 0.02812 2.98658 D17 -2.98946 0.00029 0.00000 0.02938 0.02933 -2.96013 D18 -0.03887 0.00064 0.00000 0.04367 0.04368 0.00481 D19 2.68127 0.00012 0.00000 -0.03175 -0.03210 2.64917 D20 -0.09905 0.00046 0.00000 -0.02657 -0.02664 -0.12569 D21 -0.61053 -0.00063 0.00000 -0.04657 -0.04668 -0.65721 D22 2.89233 -0.00029 0.00000 -0.04138 -0.04121 2.85112 D23 2.34709 -0.00013 0.00000 -0.02900 -0.02900 2.31809 D24 -2.38040 -0.00035 0.00000 -0.02778 -0.02785 -2.40825 D25 -2.18738 -0.00057 0.00000 -0.04212 -0.04205 -2.22943 D26 1.43919 -0.00075 0.00000 -0.04996 -0.05003 1.38916 D27 -2.86234 -0.00037 0.00000 -0.02800 -0.02792 -2.89026 D28 2.41497 -0.00062 0.00000 -0.05763 -0.05774 2.35723 D29 -0.40876 -0.00058 0.00000 -0.02595 -0.02598 -0.43474 D30 -0.03934 0.00039 0.00000 -0.01588 -0.01593 -0.05527 D31 3.12465 0.00032 0.00000 -0.01085 -0.01086 3.11379 D32 -2.98784 0.00000 0.00000 -0.03083 -0.03086 -3.01870 D33 0.17615 -0.00007 0.00000 -0.02580 -0.02580 0.15035 D34 -1.67467 -0.00024 0.00000 0.00539 0.00550 -1.66916 D35 1.48932 -0.00031 0.00000 0.01042 0.01057 1.49989 D36 -2.81893 -0.00052 0.00000 -0.02869 -0.02860 -2.84753 D37 0.68975 -0.00079 0.00000 -0.04296 -0.04271 0.64704 D38 0.12571 -0.00010 0.00000 -0.01615 -0.01584 0.10987 D39 -2.64879 -0.00037 0.00000 -0.03042 -0.02996 -2.67875 D40 2.87652 0.00001 0.00000 -0.02497 -0.02498 2.85154 D41 2.37687 -0.00006 0.00000 -0.02577 -0.02558 2.35130 D42 -1.41760 -0.00029 0.00000 -0.04931 -0.04926 -1.46685 D43 2.19637 -0.00025 0.00000 -0.04226 -0.04233 2.15404 D44 -2.32539 0.00026 0.00000 -0.03515 -0.03513 -2.36052 D45 -2.53092 -0.00044 0.00000 -0.04486 -0.04500 -2.57592 D46 0.36672 -0.00021 0.00000 -0.01859 -0.01858 0.34814 D47 0.03771 -0.00015 0.00000 0.00430 0.00443 0.04214 D48 -3.11032 -0.00015 0.00000 0.00513 0.00520 -3.10512 D49 -3.12726 -0.00008 0.00000 -0.00093 -0.00084 -3.12810 D50 0.00790 -0.00008 0.00000 -0.00011 -0.00007 0.00783 D51 1.79074 0.00031 0.00000 0.04575 0.04611 1.83685 D52 -1.67948 -0.00021 0.00000 0.03214 0.03223 -1.64725 D53 -1.84049 0.00023 0.00000 0.01743 0.01774 -1.82275 D54 -1.48744 -0.00040 0.00000 0.00873 0.00797 -1.47947 D55 1.97595 -0.00031 0.00000 0.01014 0.00959 1.98554 D56 1.48484 -0.00042 0.00000 -0.00841 -0.00802 1.47683 D57 -1.98201 -0.00027 0.00000 0.00001 0.00049 -1.98152 D58 -1.73458 0.00047 0.00000 0.03283 0.03261 -1.70198 D59 1.74745 -0.00008 0.00000 0.01120 0.01129 1.75874 D60 0.02402 -0.00017 0.00000 0.02237 0.02248 0.04650 D61 -0.92879 0.00013 0.00000 0.00872 0.00877 -0.92001 D62 -2.07161 0.00052 0.00000 0.00628 0.00680 -2.06481 D63 -0.03880 0.00011 0.00000 0.01337 0.01325 -0.02555 D64 1.79882 -0.00030 0.00000 0.02679 0.02688 1.82570 Item Value Threshold Converged? Maximum Force 0.005194 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.113204 0.001800 NO RMS Displacement 0.021821 0.001200 NO Predicted change in Energy=-5.364433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068971 0.727238 0.500928 2 6 0 1.974059 1.410556 0.093316 3 6 0 0.794338 0.718804 -0.411212 4 6 0 0.800986 -0.742746 -0.440637 5 6 0 1.992915 -1.414932 0.069363 6 6 0 3.076106 -0.721571 0.492215 7 1 0 -1.107611 1.088580 -1.415127 8 1 0 3.965070 1.237477 0.852548 9 1 0 1.938262 2.499481 0.119558 10 6 0 -0.371854 1.388884 -0.674122 11 6 0 -0.347328 -1.443188 -0.734229 12 1 0 1.982945 -2.505206 0.070370 13 1 0 3.976731 -1.226086 0.840878 14 1 0 -0.459375 -2.500596 -0.510457 15 16 0 -1.622054 0.026142 0.716969 16 1 0 -0.469421 2.433925 -0.398133 17 1 0 -1.073974 -1.109847 -1.466984 18 8 0 -2.957333 0.133621 0.230700 19 8 0 -1.163518 -0.000922 2.064055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353479 0.000000 3 C 2.450720 1.457673 0.000000 4 C 2.862020 2.509565 1.461862 0.000000 5 C 2.435782 2.825652 2.494066 1.460352 0.000000 6 C 1.448852 2.433021 2.845579 2.459031 1.353830 7 H 4.609303 3.446123 2.182199 2.818888 4.252592 8 H 1.089483 2.137876 3.452484 3.950321 3.396770 9 H 2.136538 1.089829 2.181992 3.481272 3.915116 10 C 3.695646 2.468347 1.370450 2.444159 3.742497 11 C 4.231721 3.770613 2.466161 1.376750 2.474530 12 H 3.437081 3.915839 3.469719 2.182755 1.090320 13 H 2.180612 3.394323 3.934203 3.458505 2.136920 14 H 4.887846 4.645778 3.456325 2.164121 2.743827 15 S 4.748044 3.903533 2.755272 2.793271 3.945135 16 H 4.030052 2.694328 2.130469 3.421546 4.592967 17 H 4.940805 4.251761 2.819435 2.168784 3.443726 18 O 6.061497 5.095887 3.850912 3.917100 5.189316 19 O 4.570289 3.964905 3.236998 3.268495 3.992654 6 7 8 9 10 6 C 0.000000 7 H 4.941466 0.000000 8 H 2.181276 5.558472 0.000000 9 H 3.436384 3.690968 2.497575 0.000000 10 C 4.207468 1.086559 4.600277 2.683279 0.000000 11 C 3.707397 2.729743 5.319831 4.636541 2.832816 12 H 2.134082 4.967246 4.306773 5.005128 4.611213 13 H 1.089600 6.024764 2.463618 4.307611 5.295610 14 H 4.082880 3.757768 5.950352 5.580892 3.893906 15 S 4.762593 2.437060 5.718537 4.376089 2.314130 16 H 4.829144 1.803196 4.760294 2.463583 1.085265 17 H 4.605690 2.199296 6.023464 4.961646 2.713902 18 O 6.099354 2.653707 7.037389 5.438428 3.013153 19 O 4.578692 3.646210 5.413297 4.433297 3.171105 11 12 13 14 15 11 C 0.000000 12 H 2.684295 0.000000 13 H 4.607124 2.490986 0.000000 14 H 1.086619 2.510441 4.809317 0.000000 15 S 2.426898 4.452171 5.738451 3.040198 0.000000 16 H 3.893568 5.534312 5.890594 4.935809 2.892997 17 H 1.084463 3.695299 5.554220 1.796346 2.522007 18 O 3.198365 5.603165 7.092416 3.705159 1.425124 19 O 3.252182 4.488479 5.423960 3.656815 1.423245 16 17 18 19 16 H 0.000000 17 H 3.750500 0.000000 18 O 3.446235 2.824073 0.000000 19 O 3.531660 3.702158 2.568475 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 -2.854148 0.790551 -0.400875 2 6 0 -1.773833 1.430501 0.104384 3 6 0 -0.640972 0.690867 0.646951 4 6 0 -0.677149 -0.770009 0.607333 5 6 0 -1.847723 -1.392051 -0.005407 6 6 0 -2.889286 -0.656644 -0.460575 7 1 0 1.201792 0.972851 1.781279 8 1 0 -3.716900 1.335736 -0.782195 9 1 0 -1.715831 2.518448 0.131477 10 6 0 0.519189 1.322646 1.011665 11 6 0 0.437276 -1.508007 0.937266 12 1 0 -1.858390 -2.481100 -0.056940 13 1 0 -3.775985 -1.124950 -0.886819 14 1 0 0.542897 -2.556292 0.671399 15 16 0 1.827107 -0.002127 -0.362936 16 1 0 0.653472 2.376818 0.791463 17 1 0 1.123315 -1.224395 1.727819 18 8 0 3.131489 0.053887 0.208404 19 8 0 1.452486 0.042337 -1.735274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0176672 0.6957153 0.6478112 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4116381232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.462347502076E-02 A.U. after 17 cycles Convg = 0.6197D-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 0.000970618 -0.001187288 0.000639038 2 6 -0.002102176 -0.000313268 0.000456169 3 6 0.003474364 -0.005641407 -0.002277564 4 6 -0.000478303 -0.003159511 0.002473030 5 6 -0.001896174 -0.001217775 -0.001266969 6 6 0.000517506 0.000801147 0.000014318 7 1 0.000897642 0.000403996 -0.001178027 8 1 -0.000022177 0.000004895 0.000067573 9 1 0.000252477 0.000014236 -0.000535077 10 6 -0.003751332 0.005359557 0.000962660 11 6 0.003388195 0.003853162 -0.000133940 12 1 -0.000117487 0.000040472 0.000020494 13 1 -0.000075413 0.000003019 0.000160924 14 1 0.001724433 0.002549833 0.000273845 15 16 0.000721766 -0.001934750 0.000071764 16 1 -0.001254963 0.001031966 -0.001428045 17 1 -0.001490368 0.000274254 0.001132338 18 8 -0.000757217 -0.000912492 -0.000010661 19 8 -0.000001392 0.000029953 0.000558129 ------------------------------------------------------------------- Cartesian Forces: Max 0.005641407 RMS 0.001762745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005224958 RMS 0.000829852 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02652 -0.00334 0.00157 0.00473 0.00656 Eigenvalues --- 0.00764 0.00870 0.01068 0.01193 0.01202 Eigenvalues --- 0.01365 0.01598 0.01842 0.01961 0.02038 Eigenvalues --- 0.02113 0.02270 0.02617 0.02656 0.02824 Eigenvalues --- 0.02882 0.03833 0.04611 0.05192 0.05581 Eigenvalues --- 0.06238 0.07665 0.09253 0.09592 0.10917 Eigenvalues --- 0.11273 0.11434 0.15223 0.18393 0.18616 Eigenvalues --- 0.19669 0.19723 0.21508 0.25742 0.26052 Eigenvalues --- 0.26749 0.28110 0.30867 0.32081 0.37542 Eigenvalues --- 0.38556 0.39723 0.49619 0.49810 0.54223 Eigenvalues --- 0.67414 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R25 D37 1 0.31931 0.30726 0.23534 0.22404 -0.22393 R29 D19 R24 R23 D39 1 0.22183 0.20861 0.20821 0.19981 -0.19701 RFO step: Lambda0=4.275344141D-11 Lambda=-3.35271565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.03435431 RMS(Int)= 0.00112356 Iteration 2 RMS(Cart)= 0.00082646 RMS(Int)= 0.00044203 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00044203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55770 0.00122 0.00000 0.00210 0.00196 2.55966 R2 2.73793 -0.00073 0.00000 -0.00090 -0.00098 2.73695 R3 2.05882 0.00001 0.00000 -0.00017 -0.00017 2.05865 R4 2.75460 -0.00086 0.00000 -0.00427 -0.00434 2.75026 R5 2.05948 -0.00001 0.00000 -0.00025 -0.00025 2.05923 R6 2.76252 -0.00058 0.00000 -0.00263 -0.00227 2.76025 R7 2.58978 0.00522 0.00000 0.02579 0.02557 2.61535 R8 5.20671 -0.00048 0.00000 -0.02279 -0.02253 5.18418 R9 2.75967 -0.00116 0.00000 -0.00338 -0.00324 2.75643 R10 2.60168 -0.00486 0.00000 -0.02407 -0.02386 2.57782 R11 5.27852 0.00041 0.00000 0.00626 0.00617 5.28469 R12 2.55837 0.00043 0.00000 0.00055 0.00062 2.55899 R13 2.06041 -0.00004 0.00000 -0.00004 -0.00004 2.06037 R14 2.05905 -0.00001 0.00000 -0.00004 -0.00004 2.05901 R15 2.05330 -0.00022 0.00000 0.00584 0.00613 2.05943 R16 4.60538 0.00093 0.00000 0.02061 0.01937 4.62474 R17 5.01478 0.00050 0.00000 0.05466 0.05637 5.07115 R18 4.37307 0.00000 0.00000 -0.04637 -0.04734 4.32573 R19 2.05085 0.00002 0.00000 0.00244 0.00281 2.05366 R20 2.05341 -0.00135 0.00000 -0.00715 -0.00718 2.04623 R21 4.58617 -0.00005 0.00000 0.04229 0.04274 4.62891 R22 2.04934 0.00050 0.00000 -0.00011 0.00008 2.04942 R23 5.74514 -0.00097 0.00000 0.02637 0.02665 5.77179 R24 6.91038 -0.00029 0.00000 -0.01981 -0.02006 6.89031 R25 5.46697 0.00044 0.00000 -0.08487 -0.08593 5.38104 R26 4.76590 -0.00076 0.00000 0.06209 0.06278 4.82869 R27 2.69309 0.00060 0.00000 -0.00112 -0.00097 2.69212 R28 2.68954 0.00025 0.00000 0.00074 0.00073 2.69027 R29 6.67387 0.00062 0.00000 -0.06031 -0.05985 6.61402 R30 5.33672 -0.00025 0.00000 0.18874 0.18784 5.52456 A1 2.10252 -0.00022 0.00000 -0.00017 -0.00038 2.10214 A2 2.12483 0.00010 0.00000 -0.00013 -0.00003 2.12480 A3 2.05580 0.00011 0.00000 0.00035 0.00044 2.05624 A4 2.11690 0.00010 0.00000 -0.00028 -0.00047 2.11643 A5 2.12206 -0.00008 0.00000 -0.00146 -0.00136 2.12070 A6 2.04420 -0.00001 0.00000 0.00174 0.00184 2.04603 A7 2.06888 -0.00020 0.00000 0.00052 0.00068 2.06956 A8 2.12123 -0.00092 0.00000 -0.00605 -0.00599 2.11524 A9 2.32864 -0.00041 0.00000 -0.01525 -0.01506 2.31358 A10 2.08157 0.00105 0.00000 0.00289 0.00250 2.08407 A11 2.04527 0.00045 0.00000 0.00150 0.00069 2.04597 A12 2.10500 -0.00088 0.00000 -0.01948 -0.01974 2.08526 A13 2.11889 0.00047 0.00000 0.01519 0.01612 2.13501 A14 2.33226 -0.00004 0.00000 -0.04030 -0.04018 2.29208 A15 2.12512 0.00013 0.00000 -0.00086 -0.00063 2.12450 A16 2.04107 -0.00017 0.00000 0.00019 0.00007 2.04114 A17 2.11666 0.00004 0.00000 0.00072 0.00061 2.11726 A18 2.10606 -0.00025 0.00000 -0.00024 -0.00023 2.10584 A19 2.05461 0.00013 0.00000 0.00042 0.00041 2.05502 A20 2.12250 0.00012 0.00000 -0.00016 -0.00017 2.12233 A21 1.71984 -0.00051 0.00000 -0.05771 -0.05845 1.66139 A22 2.17963 -0.00184 0.00000 -0.02897 -0.02973 2.14991 A23 2.09271 0.00228 0.00000 0.03338 0.03330 2.12601 A24 1.95918 -0.00035 0.00000 -0.00946 -0.00849 1.95069 A25 2.13788 -0.00229 0.00000 -0.02111 -0.02118 2.11671 A26 2.14907 0.00203 0.00000 0.01171 0.01165 2.16072 A27 1.94891 0.00019 0.00000 0.01232 0.01239 1.96130 A28 1.04679 0.00023 0.00000 0.00452 0.00457 1.05137 A29 0.85932 0.00059 0.00000 0.00092 0.00061 0.85994 A30 0.98449 -0.00130 0.00000 -0.01202 -0.01209 0.97240 A31 1.27471 -0.00161 0.00000 -0.01479 -0.01483 1.25988 A32 0.77206 0.00148 0.00000 0.02174 0.02192 0.79398 A33 1.12416 -0.00065 0.00000 -0.01675 -0.01687 1.10729 A34 2.29567 0.00034 0.00000 0.01811 0.01705 2.31272 A35 1.68080 -0.00011 0.00000 -0.02414 -0.02397 1.65683 A36 1.13109 0.00071 0.00000 -0.00274 -0.00299 1.12809 A37 0.98163 0.00123 0.00000 0.00823 0.00823 0.98987 A38 0.75563 -0.00152 0.00000 -0.01279 -0.01277 0.74286 A39 1.29090 0.00130 0.00000 0.02135 0.02155 1.31245 A40 0.83473 -0.00039 0.00000 -0.00679 -0.00680 0.82793 A41 2.33522 -0.00015 0.00000 0.04929 0.04895 2.38417 A42 1.67855 0.00015 0.00000 -0.03591 -0.03562 1.64292 A43 1.19171 -0.00004 0.00000 -0.02432 -0.02439 1.16732 A44 1.49912 -0.00015 0.00000 -0.02651 -0.02660 1.47252 A45 0.66947 -0.00019 0.00000 0.00880 0.00902 0.67849 A46 0.91838 0.00001 0.00000 -0.02828 -0.02830 0.89009 A47 2.44702 -0.00015 0.00000 -0.00345 -0.00475 2.44228 A48 1.28003 -0.00001 0.00000 -0.01086 -0.01093 1.26909 A49 1.61093 -0.00019 0.00000 -0.01263 -0.01271 1.59822 A50 1.18887 0.00007 0.00000 -0.01868 -0.01878 1.17009 A51 1.83036 -0.00047 0.00000 -0.00363 -0.00399 1.82637 A52 1.98898 -0.00003 0.00000 -0.00621 -0.00615 1.98284 A53 1.63498 -0.00007 0.00000 0.00055 0.00051 1.63548 A54 1.91109 0.00036 0.00000 0.05200 0.05192 1.96301 A55 1.96625 0.00019 0.00000 -0.02566 -0.02565 1.94060 A56 1.96463 -0.00025 0.00000 -0.00076 -0.00083 1.96379 A57 0.63160 0.00002 0.00000 -0.00187 -0.00191 0.62969 A58 1.85797 0.00065 0.00000 0.05431 0.05442 1.91239 A59 1.52530 -0.00005 0.00000 -0.01180 -0.01184 1.51346 A60 1.75078 -0.00068 0.00000 -0.03516 -0.03593 1.71485 A61 2.40541 0.00035 0.00000 -0.03000 -0.03025 2.37517 A62 2.24753 -0.00007 0.00000 -0.00719 -0.00739 2.24014 A63 1.08273 -0.00022 0.00000 0.00250 0.00193 1.08466 A64 1.74773 0.00059 0.00000 -0.02252 -0.02264 1.72508 A65 0.82408 0.00000 0.00000 -0.03950 -0.03921 0.78487 A66 1.51336 -0.00029 0.00000 0.00090 0.00074 1.51410 D1 -0.04065 0.00012 0.00000 0.01586 0.01584 -0.02480 D2 3.11017 0.00025 0.00000 0.01499 0.01495 3.12512 D3 3.11064 0.00004 0.00000 0.00970 0.00970 3.12035 D4 -0.02172 0.00017 0.00000 0.00883 0.00881 -0.01291 D5 0.00709 -0.00008 0.00000 0.01424 0.01425 0.02134 D6 -3.12905 0.00001 0.00000 0.01121 0.01121 -3.11784 D7 3.13936 0.00000 0.00000 0.02016 0.02016 -3.12367 D8 0.00322 0.00009 0.00000 0.01713 0.01711 0.02033 D9 0.02512 0.00001 0.00000 -0.04157 -0.04155 -0.01643 D10 3.00310 -0.00038 0.00000 -0.05988 -0.06002 2.94308 D11 1.73629 0.00010 0.00000 -0.03597 -0.03598 1.70031 D12 -3.12530 -0.00011 0.00000 -0.04075 -0.04071 3.11717 D13 -0.14733 -0.00051 0.00000 -0.05906 -0.05917 -0.20650 D14 -1.41414 -0.00002 0.00000 -0.03515 -0.03514 -1.44928 D15 0.02164 -0.00017 0.00000 0.03729 0.03729 0.05893 D16 2.98658 0.00015 0.00000 0.02152 0.02182 3.00840 D17 -2.96013 0.00040 0.00000 0.05602 0.05623 -2.90390 D18 0.00481 0.00072 0.00000 0.04026 0.04076 0.04557 D19 2.64917 0.00048 0.00000 -0.02009 -0.01950 2.62967 D20 -0.12569 0.00020 0.00000 -0.00162 -0.00175 -0.12744 D21 -0.65721 -0.00004 0.00000 -0.03875 -0.03829 -0.69549 D22 2.85112 -0.00031 0.00000 -0.02028 -0.02054 2.83058 D23 2.31809 -0.00069 0.00000 0.00199 0.00206 2.32015 D24 -2.40825 -0.00003 0.00000 -0.02417 -0.02403 -2.43228 D25 -2.22943 0.00031 0.00000 -0.02175 -0.02167 -2.25110 D26 1.38916 0.00043 0.00000 -0.00362 -0.00353 1.38562 D27 -2.89026 -0.00025 0.00000 -0.02341 -0.02337 -2.91363 D28 2.35723 0.00087 0.00000 -0.07891 -0.07974 2.27749 D29 -0.43474 0.00049 0.00000 -0.03700 -0.03666 -0.47141 D30 -0.05527 0.00021 0.00000 -0.00894 -0.00890 -0.06417 D31 3.11379 0.00005 0.00000 -0.01117 -0.01111 3.10268 D32 -3.01870 0.00003 0.00000 0.01071 0.01095 -3.00775 D33 0.15035 -0.00014 0.00000 0.00848 0.00875 0.15910 D34 -1.66916 0.00018 0.00000 0.02727 0.02688 -1.64228 D35 1.49989 0.00001 0.00000 0.02504 0.02468 1.52457 D36 -2.84753 -0.00067 0.00000 -0.00864 -0.00851 -2.85604 D37 0.64704 -0.00046 0.00000 -0.02152 -0.02120 0.62584 D38 0.10987 -0.00034 0.00000 -0.02668 -0.02662 0.08325 D39 -2.67875 -0.00014 0.00000 -0.03956 -0.03932 -2.71807 D40 2.85154 0.00028 0.00000 -0.00266 -0.00241 2.84913 D41 2.35130 0.00051 0.00000 -0.00737 -0.00701 2.34429 D42 -1.46685 0.00049 0.00000 -0.03297 -0.03275 -1.49960 D43 2.15404 0.00092 0.00000 -0.00381 -0.00331 2.15073 D44 -2.36052 -0.00025 0.00000 -0.03843 -0.03822 -2.39874 D45 -2.57592 0.00126 0.00000 -0.04811 -0.04914 -2.62505 D46 0.34814 0.00087 0.00000 -0.02289 -0.02234 0.32580 D47 0.04214 -0.00011 0.00000 -0.01730 -0.01731 0.02483 D48 -3.10512 -0.00020 0.00000 -0.01415 -0.01414 -3.11926 D49 -3.12810 0.00006 0.00000 -0.01499 -0.01501 3.14007 D50 0.00783 -0.00002 0.00000 -0.01184 -0.01185 -0.00402 D51 1.83685 -0.00095 0.00000 0.06236 0.06030 1.89714 D52 -1.64725 -0.00018 0.00000 0.05344 0.05247 -1.59478 D53 -1.82275 -0.00007 0.00000 -0.03211 -0.03041 -1.85316 D54 -1.47947 0.00050 0.00000 0.01467 0.01438 -1.46509 D55 1.98554 0.00064 0.00000 0.03626 0.03578 2.02132 D56 1.47683 0.00027 0.00000 -0.03641 -0.03612 1.44071 D57 -1.98152 0.00050 0.00000 -0.02406 -0.02397 -2.00549 D58 -1.70198 -0.00052 0.00000 0.01552 0.01584 -1.68614 D59 1.75874 0.00017 0.00000 0.01004 0.01029 1.76903 D60 0.04650 -0.00019 0.00000 0.02096 0.02143 0.06792 D61 -0.92001 0.00000 0.00000 0.03516 0.03531 -0.88470 D62 -2.06481 0.00017 0.00000 0.00626 0.00614 -2.05867 D63 -0.02555 -0.00004 0.00000 -0.03444 -0.03427 -0.05982 D64 1.82570 -0.00032 0.00000 0.02318 0.02347 1.84917 Item Value Threshold Converged? Maximum Force 0.005225 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.175932 0.001800 NO RMS Displacement 0.034401 0.001200 NO Predicted change in Energy=-6.414117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053696 0.725323 0.510760 2 6 0 1.969702 1.404413 0.065216 3 6 0 0.793891 0.706736 -0.433618 4 6 0 0.809202 -0.753487 -0.465890 5 6 0 1.985892 -1.420724 0.079839 6 6 0 3.055746 -0.722888 0.529479 7 1 0 -1.112555 1.071223 -1.426886 8 1 0 3.945350 1.239549 0.867549 9 1 0 1.943629 2.493771 0.057742 10 6 0 -0.392570 1.379278 -0.669000 11 6 0 -0.332964 -1.429966 -0.780006 12 1 0 1.976541 -2.510955 0.087724 13 1 0 3.941988 -1.223880 0.917770 14 1 0 -0.438404 -2.485813 -0.564217 15 16 0 -1.593918 0.026249 0.733123 16 1 0 -0.528041 2.419058 -0.383463 17 1 0 -1.059627 -1.082448 -1.506192 18 8 0 -2.947976 0.195036 0.323799 19 8 0 -1.071665 -0.030862 2.056270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354516 0.000000 3 C 2.449268 1.455377 0.000000 4 C 2.859803 2.507063 1.460659 0.000000 5 C 2.435450 2.825221 2.492105 1.458638 0.000000 6 C 1.448334 2.433196 2.843830 2.457368 1.354157 7 H 4.607793 3.440595 2.180359 2.818905 4.252104 8 H 1.089392 2.138715 3.450887 3.947870 3.396619 9 H 2.136558 1.089696 2.181016 3.479339 3.914786 10 C 3.700843 2.473871 1.383983 2.456460 3.749381 11 C 4.216730 3.748383 2.440345 1.364125 2.473158 12 H 3.436964 3.915438 3.467563 2.181252 1.090299 13 H 2.180393 3.394803 3.932435 3.456897 2.137098 14 H 4.864333 4.618335 3.424613 2.137088 2.725149 15 S 4.705153 3.878766 2.743352 2.796535 3.916063 16 H 4.061676 2.733046 2.163808 3.443843 4.612855 17 H 4.924993 4.222634 2.790541 2.164016 3.450378 18 O 6.027954 5.070801 3.851894 3.954705 5.197427 19 O 4.469790 3.908226 3.197482 3.228179 3.897006 6 7 8 9 10 6 C 0.000000 7 H 4.941754 0.000000 8 H 2.181020 5.556543 0.000000 9 H 3.436021 3.683480 2.497148 0.000000 10 C 4.212641 1.089801 4.604135 2.688508 0.000000 11 C 3.701090 2.698548 5.305160 4.613070 2.812069 12 H 2.134717 4.966744 4.307043 5.004924 4.617275 13 H 1.089582 6.026053 2.463944 4.307438 5.299309 14 H 4.063639 3.721717 5.928371 5.554924 3.866783 15 S 4.714027 2.447309 5.672183 4.365666 2.289077 16 H 4.852713 1.801956 4.792442 2.511851 1.086750 17 H 4.605381 2.155780 6.006340 4.924914 2.684390 18 O 6.076971 2.683538 6.993184 5.411356 2.986333 19 O 4.454831 3.653579 5.310127 4.411336 3.142732 11 12 13 14 15 11 C 0.000000 12 H 2.693567 0.000000 13 H 4.604360 2.491691 0.000000 14 H 1.082818 2.501523 4.793391 0.000000 15 S 2.449516 4.427428 5.678307 3.054302 0.000000 16 H 3.874311 5.549772 5.911461 4.909019 2.847524 17 H 1.084506 3.714770 5.559834 1.800741 2.555231 18 O 3.270674 5.623965 7.059585 3.778025 1.424608 19 O 3.247712 4.395178 5.277897 3.646197 1.423632 16 17 18 19 16 H 0.000000 17 H 3.715326 0.000000 18 O 3.361931 2.923473 0.000000 19 O 3.499991 3.714446 2.563792 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 -2.820472 0.808501 -0.417759 2 6 0 -1.749234 1.438635 0.120843 3 6 0 -0.627926 0.688845 0.667292 4 6 0 -0.685669 -0.770490 0.644256 5 6 0 -1.842561 -1.382469 0.000277 6 6 0 -2.861354 -0.637434 -0.490357 7 1 0 1.219566 0.960722 1.792824 8 1 0 -3.672597 1.361503 -0.811266 9 1 0 -1.693584 2.525779 0.170426 10 6 0 0.558951 1.316784 1.002588 11 6 0 0.414621 -1.491577 1.005134 12 1 0 -1.862871 -2.471532 -0.047492 13 1 0 -3.734114 -1.097611 -0.952651 14 1 0 0.504572 -2.541836 0.757424 15 16 0 1.810674 -0.021324 -0.369465 16 1 0 0.741324 2.361465 0.765084 17 1 0 1.102079 -1.191850 1.788536 18 8 0 3.139541 0.092235 0.131259 19 8 0 1.373797 -0.016014 -1.724396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060687 0.7035663 0.6574940 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9510129672 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.497844089631E-02 A.U. after 17 cycles Convg = 0.7042D-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 0.000774741 -0.000917984 0.000218465 2 6 -0.001481957 -0.000187252 0.000869998 3 6 -0.004097051 0.005371049 -0.002273968 4 6 0.006483963 0.007534920 0.004165553 5 6 -0.000428599 -0.001939794 -0.001501793 6 6 0.000441654 0.000655892 -0.000061053 7 1 0.000926328 0.000957010 -0.000004347 8 1 -0.000029086 0.000030571 0.000074397 9 1 0.000020234 0.000059698 -0.000211607 10 6 0.003493232 -0.002480055 0.001139474 11 6 -0.006168600 -0.004884729 -0.001876222 12 1 -0.000111082 0.000003349 0.000165775 13 1 -0.000028374 -0.000015438 0.000044625 14 1 -0.000715125 -0.000481249 -0.000090459 15 16 0.001580386 -0.001404712 -0.001379626 16 1 0.001993238 -0.001042684 -0.001432882 17 1 -0.001404332 0.000053855 0.001514782 18 8 -0.001329780 -0.001299795 -0.000503038 19 8 0.000080212 -0.000012652 0.001141925 ------------------------------------------------------------------- Cartesian Forces: Max 0.007534920 RMS 0.002250809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007035302 RMS 0.000865074 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02649 0.00006 0.00161 0.00461 0.00678 Eigenvalues --- 0.00762 0.00897 0.01059 0.01194 0.01202 Eigenvalues --- 0.01398 0.01573 0.01846 0.01965 0.02041 Eigenvalues --- 0.02132 0.02271 0.02615 0.02655 0.02817 Eigenvalues --- 0.02892 0.03810 0.04603 0.05207 0.05701 Eigenvalues --- 0.06275 0.07696 0.09335 0.09633 0.10918 Eigenvalues --- 0.11274 0.11434 0.15229 0.18359 0.18605 Eigenvalues --- 0.19648 0.19675 0.21485 0.25745 0.26057 Eigenvalues --- 0.26749 0.28114 0.31964 0.32259 0.37565 Eigenvalues --- 0.38497 0.39630 0.49681 0.49771 0.54241 Eigenvalues --- 0.67401 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R25 R29 1 0.32545 0.30220 0.23675 0.23194 0.22833 D37 D19 R24 R8 R23 1 -0.22113 0.20902 0.20901 0.19768 0.19734 RFO step: Lambda0=4.745680944D-06 Lambda=-1.53209945D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02207813 RMS(Int)= 0.00059996 Iteration 2 RMS(Cart)= 0.00041325 RMS(Int)= 0.00028546 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55966 0.00110 0.00000 -0.00010 -0.00013 2.55953 R2 2.73695 -0.00032 0.00000 -0.00037 -0.00038 2.73658 R3 2.05865 0.00001 0.00000 0.00009 0.00009 2.05875 R4 2.75026 -0.00046 0.00000 0.00184 0.00180 2.75207 R5 2.05923 0.00006 0.00000 0.00016 0.00016 2.05938 R6 2.76025 0.00009 0.00000 -0.00034 -0.00008 2.76017 R7 2.61535 -0.00502 0.00000 -0.00451 -0.00440 2.61095 R8 5.18418 -0.00027 0.00000 0.01436 0.01438 5.19856 R9 2.75643 0.00001 0.00000 -0.00038 -0.00035 2.75608 R10 2.57782 0.00704 0.00000 0.00221 0.00231 2.58013 R11 5.28469 -0.00004 0.00000 -0.02271 -0.02272 5.26197 R12 2.55899 0.00036 0.00000 0.00059 0.00062 2.55960 R13 2.06037 0.00000 0.00000 -0.00021 -0.00021 2.06016 R14 2.05901 0.00000 0.00000 -0.00006 -0.00006 2.05896 R15 2.05943 -0.00011 0.00000 -0.00335 -0.00327 2.05615 R16 4.62474 -0.00022 0.00000 0.00974 0.00892 4.63366 R17 5.07115 0.00130 0.00000 -0.01946 -0.01817 5.05299 R18 4.32573 0.00059 0.00000 0.05694 0.05652 4.38225 R19 2.05366 -0.00146 0.00000 -0.00131 -0.00110 2.05256 R20 2.04623 -0.00005 0.00000 0.00116 0.00100 2.04723 R21 4.62891 -0.00065 0.00000 -0.07181 -0.07158 4.55734 R22 2.04942 -0.00024 0.00000 0.00098 0.00104 2.05045 R23 5.77179 0.00000 0.00000 -0.06892 -0.06858 5.70321 R24 6.89031 0.00044 0.00000 -0.02758 -0.02778 6.86253 R25 5.38104 0.00010 0.00000 0.09260 0.09200 5.47304 R26 4.82869 -0.00031 0.00000 -0.07434 -0.07388 4.75480 R27 2.69212 0.00122 0.00000 0.00105 0.00107 2.69319 R28 2.69027 0.00053 0.00000 -0.00031 -0.00019 2.69008 R29 6.61402 0.00045 0.00000 0.08888 0.08902 6.70304 R30 5.52456 -0.00121 0.00000 -0.19135 -0.19218 5.33239 A1 2.10214 0.00013 0.00000 0.00079 0.00075 2.10289 A2 2.12480 -0.00009 0.00000 -0.00061 -0.00059 2.12421 A3 2.05624 -0.00004 0.00000 -0.00019 -0.00017 2.05607 A4 2.11643 0.00016 0.00000 0.00141 0.00135 2.11778 A5 2.12070 -0.00002 0.00000 -0.00069 -0.00066 2.12003 A6 2.04603 -0.00014 0.00000 -0.00072 -0.00069 2.04534 A7 2.06956 -0.00060 0.00000 -0.00348 -0.00342 2.06614 A8 2.11524 0.00021 0.00000 -0.00116 -0.00114 2.11410 A9 2.31358 -0.00013 0.00000 0.00661 0.00657 2.32015 A10 2.08407 0.00035 0.00000 0.00547 0.00537 2.08944 A11 2.04597 0.00082 0.00000 0.00405 0.00376 2.04973 A12 2.08526 -0.00030 0.00000 0.00198 0.00201 2.08727 A13 2.13501 -0.00048 0.00000 -0.00515 -0.00487 2.13014 A14 2.29208 0.00037 0.00000 0.01636 0.01623 2.30832 A15 2.12450 -0.00035 0.00000 -0.00118 -0.00112 2.12337 A16 2.04114 0.00014 0.00000 0.00085 0.00082 2.04196 A17 2.11726 0.00021 0.00000 0.00036 0.00032 2.11759 A18 2.10584 -0.00014 0.00000 -0.00053 -0.00050 2.10533 A19 2.05502 0.00009 0.00000 0.00034 0.00033 2.05535 A20 2.12233 0.00005 0.00000 0.00019 0.00018 2.12250 A21 1.66139 0.00074 0.00000 0.04193 0.04157 1.70296 A22 2.14991 0.00122 0.00000 0.00798 0.00753 2.15744 A23 2.12601 -0.00149 0.00000 -0.00248 -0.00250 2.12351 A24 1.95069 0.00006 0.00000 -0.00112 -0.00065 1.95004 A25 2.11671 0.00114 0.00000 -0.00715 -0.00719 2.10952 A26 2.16072 -0.00108 0.00000 0.00631 0.00639 2.16711 A27 1.96130 0.00007 0.00000 -0.00256 -0.00271 1.95859 A28 1.05137 -0.00016 0.00000 0.00453 0.00441 1.05578 A29 0.85994 -0.00070 0.00000 -0.00197 -0.00200 0.85794 A30 0.97240 0.00141 0.00000 0.00531 0.00526 0.97767 A31 1.25988 0.00138 0.00000 0.00834 0.00828 1.26816 A32 0.79398 -0.00152 0.00000 -0.01078 -0.01069 0.78328 A33 1.10729 0.00103 0.00000 0.01176 0.01183 1.11912 A34 2.31272 -0.00032 0.00000 -0.01167 -0.01254 2.30018 A35 1.65683 0.00025 0.00000 0.02310 0.02317 1.68000 A36 1.12809 -0.00043 0.00000 0.00364 0.00358 1.13167 A37 0.98987 -0.00095 0.00000 0.00000 -0.00006 0.98981 A38 0.74286 0.00148 0.00000 0.00643 0.00639 0.74925 A39 1.31245 -0.00137 0.00000 -0.01007 -0.00997 1.30247 A40 0.82793 0.00112 0.00000 0.00949 0.00956 0.83749 A41 2.38417 0.00031 0.00000 -0.04153 -0.04184 2.34233 A42 1.64292 -0.00029 0.00000 0.02917 0.02927 1.67219 A43 1.16732 0.00022 0.00000 0.01354 0.01348 1.18080 A44 1.47252 0.00023 0.00000 0.01943 0.01935 1.49186 A45 0.67849 -0.00027 0.00000 -0.01195 -0.01179 0.66671 A46 0.89009 0.00038 0.00000 0.01590 0.01594 0.90602 A47 2.44228 -0.00012 0.00000 0.00711 0.00645 2.44873 A48 1.26909 0.00034 0.00000 0.00775 0.00764 1.27673 A49 1.59822 0.00025 0.00000 0.01194 0.01180 1.61001 A50 1.17009 0.00046 0.00000 0.01301 0.01301 1.18310 A51 1.82637 0.00060 0.00000 0.00322 0.00324 1.82961 A52 1.98284 -0.00011 0.00000 0.00926 0.00921 1.99204 A53 1.63548 0.00002 0.00000 -0.00286 -0.00281 1.63267 A54 1.96301 -0.00078 0.00000 -0.04863 -0.04866 1.91435 A55 1.94060 0.00018 0.00000 0.02544 0.02540 1.96600 A56 1.96379 -0.00007 0.00000 0.00112 0.00113 1.96492 A57 0.62969 -0.00003 0.00000 0.00835 0.00838 0.63807 A58 1.91239 -0.00085 0.00000 -0.04871 -0.04863 1.86376 A59 1.51346 0.00013 0.00000 0.00302 0.00319 1.51665 A60 1.71485 0.00090 0.00000 0.02614 0.02580 1.74064 A61 2.37517 0.00016 0.00000 0.03209 0.03193 2.40710 A62 2.24014 0.00001 0.00000 0.00551 0.00514 2.24528 A63 1.08466 0.00003 0.00000 -0.00823 -0.00849 1.07617 A64 1.72508 0.00005 0.00000 0.01368 0.01352 1.73860 A65 0.78487 0.00033 0.00000 0.02738 0.02733 0.81220 A66 1.51410 -0.00015 0.00000 -0.00391 -0.00391 1.51019 D1 -0.02480 -0.00002 0.00000 -0.00183 -0.00186 -0.02666 D2 3.12512 0.00018 0.00000 -0.00107 -0.00116 3.12396 D3 3.12035 -0.00009 0.00000 0.00004 0.00006 3.12041 D4 -0.01291 0.00011 0.00000 0.00081 0.00076 -0.01215 D5 0.02134 -0.00018 0.00000 -0.00925 -0.00920 0.01215 D6 -3.11784 -0.00007 0.00000 -0.00858 -0.00856 -3.12641 D7 -3.12367 -0.00012 0.00000 -0.01105 -0.01104 -3.13471 D8 0.02033 -0.00001 0.00000 -0.01038 -0.01041 0.00992 D9 -0.01643 0.00043 0.00000 0.01842 0.01835 0.00192 D10 2.94308 0.00024 0.00000 0.02420 0.02404 2.96712 D11 1.70031 -0.00016 0.00000 -0.00075 -0.00085 1.69946 D12 3.11717 0.00024 0.00000 0.01768 0.01768 3.13485 D13 -0.20650 0.00005 0.00000 0.02347 0.02336 -0.18314 D14 -1.44928 -0.00036 0.00000 -0.00149 -0.00152 -1.45080 D15 0.05893 -0.00060 0.00000 -0.02349 -0.02343 0.03550 D16 3.00840 -0.00040 0.00000 -0.01911 -0.01888 2.98952 D17 -2.90390 -0.00040 0.00000 -0.02848 -0.02835 -2.93225 D18 0.04557 -0.00019 0.00000 -0.02410 -0.02380 0.02177 D19 2.62967 0.00001 0.00000 0.02098 0.02148 2.65115 D20 -0.12744 0.00069 0.00000 0.00691 0.00698 -0.12046 D21 -0.69549 -0.00028 0.00000 0.02589 0.02633 -0.66916 D22 2.83058 0.00040 0.00000 0.01181 0.01183 2.84241 D23 2.32015 0.00041 0.00000 0.00320 0.00331 2.32346 D24 -2.43228 0.00001 0.00000 0.01995 0.02003 -2.41226 D25 -2.25110 -0.00022 0.00000 0.02353 0.02360 -2.22750 D26 1.38562 -0.00013 0.00000 0.01559 0.01562 1.40125 D27 -2.91363 0.00024 0.00000 0.01609 0.01612 -2.89751 D28 2.27749 -0.00031 0.00000 0.08095 0.08036 2.35785 D29 -0.47141 -0.00020 0.00000 0.03390 0.03402 -0.43739 D30 -0.06417 0.00042 0.00000 0.01329 0.01330 -0.05087 D31 3.10268 0.00026 0.00000 0.01240 0.01247 3.11515 D32 -3.00775 0.00018 0.00000 0.00790 0.00778 -2.99997 D33 0.15910 0.00002 0.00000 0.00701 0.00695 0.16605 D34 -1.64228 -0.00037 0.00000 -0.01690 -0.01712 -1.65940 D35 1.52457 -0.00053 0.00000 -0.01779 -0.01795 1.50662 D36 -2.85604 0.00009 0.00000 -0.00078 -0.00068 -2.85672 D37 0.62584 -0.00042 0.00000 0.01243 0.01269 0.63853 D38 0.08325 0.00045 0.00000 0.00493 0.00511 0.08836 D39 -2.71807 -0.00006 0.00000 0.01814 0.01849 -2.69958 D40 2.84913 0.00033 0.00000 0.00579 0.00606 2.85518 D41 2.34429 0.00034 0.00000 0.01096 0.01123 2.35552 D42 -1.49960 -0.00007 0.00000 0.02882 0.02901 -1.47060 D43 2.15073 0.00012 0.00000 0.01433 0.01455 2.16529 D44 -2.39874 0.00118 0.00000 0.02446 0.02465 -2.37408 D45 -2.62505 -0.00012 0.00000 0.05630 0.05507 -2.56999 D46 0.32580 0.00004 0.00000 0.01989 0.02009 0.34589 D47 0.02483 -0.00006 0.00000 0.00297 0.00295 0.02778 D48 -3.11926 -0.00017 0.00000 0.00227 0.00230 -3.11697 D49 3.14007 0.00011 0.00000 0.00390 0.00382 -3.13929 D50 -0.00402 0.00000 0.00000 0.00321 0.00317 -0.00086 D51 1.89714 0.00047 0.00000 -0.05810 -0.05899 1.83815 D52 -1.59478 -0.00049 0.00000 -0.04579 -0.04633 -1.64111 D53 -1.85316 -0.00021 0.00000 0.01288 0.01404 -1.83912 D54 -1.46509 -0.00054 0.00000 -0.01036 -0.01052 -1.47561 D55 2.02132 -0.00022 0.00000 -0.02489 -0.02520 1.99612 D56 1.44071 -0.00062 0.00000 0.02457 0.02467 1.46539 D57 -2.00549 -0.00041 0.00000 0.01450 0.01458 -1.99092 D58 -1.68614 0.00077 0.00000 -0.02904 -0.02914 -1.71527 D59 1.76903 0.00008 0.00000 -0.01588 -0.01580 1.75323 D60 0.06792 -0.00055 0.00000 -0.02095 -0.02075 0.04717 D61 -0.88470 -0.00052 0.00000 -0.02315 -0.02275 -0.90745 D62 -2.05867 0.00005 0.00000 -0.00906 -0.00925 -2.06792 D63 -0.05982 -0.00004 0.00000 0.01340 0.01352 -0.04630 D64 1.84917 -0.00057 0.00000 -0.01884 -0.01848 1.83070 Item Value Threshold Converged? Maximum Force 0.007035 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.143019 0.001800 NO RMS Displacement 0.022031 0.001200 NO Predicted change in Energy=-6.420698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060798 0.722572 0.507839 2 6 0 1.975154 1.406549 0.074165 3 6 0 0.795680 0.715747 -0.428364 4 6 0 0.804643 -0.744621 -0.453937 5 6 0 1.986230 -1.418792 0.071834 6 6 0 3.062967 -0.725551 0.513060 7 1 0 -1.110333 1.087687 -1.421354 8 1 0 3.953634 1.233377 0.866729 9 1 0 1.950039 2.496029 0.078535 10 6 0 -0.379829 1.397888 -0.677022 11 6 0 -0.344243 -1.420858 -0.748790 12 1 0 1.974694 -2.508919 0.072661 13 1 0 3.954135 -1.230404 0.884635 14 1 0 -0.441459 -2.476072 -0.523579 15 16 0 -1.599715 0.013948 0.728072 16 1 0 -0.501427 2.442432 -0.405177 17 1 0 -1.079042 -1.086659 -1.473858 18 8 0 -2.944037 0.119353 0.266762 19 8 0 -1.119973 -0.024092 2.067788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354445 0.000000 3 C 2.450976 1.456332 0.000000 4 C 2.857954 2.505298 1.460619 0.000000 5 C 2.435207 2.825363 2.494767 1.458454 0.000000 6 C 1.448134 2.433478 2.846790 2.456720 1.354484 7 H 4.610144 3.443614 2.181113 2.821416 4.254498 8 H 1.089441 2.138348 3.452229 3.946237 3.396548 9 H 2.136174 1.089778 2.181489 3.478113 3.914994 10 C 3.701062 2.471902 1.381654 2.458269 3.754025 11 C 4.215176 3.748478 2.442781 1.365348 2.470735 12 H 3.436791 3.915468 3.469808 2.181530 1.090189 13 H 2.180399 3.395106 3.935392 3.456452 2.137472 14 H 4.853961 4.612164 3.424512 2.134371 2.714043 15 S 4.719219 3.891866 2.750961 2.784513 3.916937 16 H 4.059675 2.726954 2.159738 3.444634 4.617903 17 H 4.933428 4.235632 2.802911 2.169216 3.448967 18 O 6.039870 5.088458 3.850242 3.913880 5.168309 19 O 4.524355 3.949820 3.232315 3.253062 3.946837 6 7 8 9 10 6 C 0.000000 7 H 4.944313 0.000000 8 H 2.180773 5.558806 0.000000 9 H 3.435986 3.687678 2.495984 0.000000 10 C 4.216412 1.088068 4.603166 2.684225 0.000000 11 C 3.699297 2.707774 5.303454 4.614131 2.819884 12 H 2.135109 4.968406 4.307149 5.005012 4.622655 13 H 1.089552 6.028265 2.463846 4.307261 5.303766 14 H 4.052153 3.735475 5.916909 5.550098 3.877487 15 S 4.725854 2.452029 5.687348 4.379884 2.318987 16 H 4.856355 1.799643 4.788228 2.499307 1.086167 17 H 4.608089 2.175205 6.015709 4.941752 2.701263 18 O 6.071130 2.673925 7.012765 5.443895 3.016710 19 O 4.517324 3.662002 5.363326 4.442196 3.178650 11 12 13 14 15 11 C 0.000000 12 H 2.690005 0.000000 13 H 4.602218 2.492406 0.000000 14 H 1.083350 2.488850 4.780795 0.000000 15 S 2.411639 4.423892 5.693696 3.018010 0.000000 16 H 3.881725 5.556562 5.916534 4.920294 2.896209 17 H 1.085054 3.706731 5.560218 1.800003 2.516134 18 O 3.187872 5.580269 7.056088 3.691039 1.425173 19 O 3.238183 4.442057 5.348048 3.631497 1.423530 16 17 18 19 16 H 0.000000 17 H 3.732318 0.000000 18 O 3.437228 2.821777 0.000000 19 O 3.547096 3.697835 2.567388 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 -2.839812 0.775700 -0.425493 2 6 0 -1.772169 1.429218 0.091781 3 6 0 -0.638823 0.705230 0.650594 4 6 0 -0.674428 -0.754919 0.640442 5 6 0 -1.831822 -1.394738 0.025494 6 6 0 -2.866482 -0.671631 -0.465649 7 1 0 1.206739 1.018751 1.769906 8 1 0 -3.699298 1.311139 -0.827329 9 1 0 -1.728147 2.517855 0.115186 10 6 0 0.530151 1.359478 0.988865 11 6 0 0.441767 -1.459020 0.990479 12 1 0 -1.838954 -2.484586 -0.000812 13 1 0 -3.740919 -1.151149 -0.904452 14 1 0 0.534907 -2.510425 0.746513 15 16 0 1.812464 -0.014394 -0.369757 16 1 0 0.686578 2.407529 0.750376 17 1 0 1.134909 -1.155268 1.768059 18 8 0 3.126562 0.055353 0.177417 19 8 0 1.417746 -0.012785 -1.737468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090270 0.7010318 0.6546073 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7808450846 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.442053719075E-02 A.U. after 17 cycles Convg = 0.7718D-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 0.000636826 -0.000742663 0.000283061 2 6 -0.001393682 -0.000106458 0.000679350 3 6 -0.003224492 0.004420541 -0.002117569 4 6 0.006666230 0.007334384 0.003421719 5 6 -0.000294379 -0.001261034 -0.001057799 6 6 0.000194042 0.000416101 -0.000132882 7 1 0.000735240 0.000663681 -0.000374887 8 1 -0.000003071 0.000022928 0.000016394 9 1 0.000060962 0.000056511 -0.000279192 10 6 0.003051850 -0.002675799 0.001610941 11 6 -0.006110519 -0.004823062 -0.001586033 12 1 -0.000083446 0.000003964 0.000138528 13 1 -0.000037743 -0.000017001 0.000064867 14 1 -0.001010860 -0.000623185 -0.000152799 15 16 0.000954876 -0.000723039 -0.000940761 16 1 0.001435998 -0.001067115 -0.000894877 17 1 -0.000817808 0.000049800 0.000824701 18 8 -0.000759478 -0.000953541 0.000010271 19 8 -0.000000546 0.000024984 0.000486968 ------------------------------------------------------------------- Cartesian Forces: Max 0.007334384 RMS 0.002073616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007012148 RMS 0.000807831 Search for a saddle point. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 22 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02669 -0.00552 0.00233 0.00361 0.00651 Eigenvalues --- 0.00742 0.00894 0.01041 0.01193 0.01206 Eigenvalues --- 0.01392 0.01585 0.01838 0.01953 0.02038 Eigenvalues --- 0.02123 0.02272 0.02617 0.02656 0.02821 Eigenvalues --- 0.02878 0.03826 0.04608 0.05205 0.05812 Eigenvalues --- 0.06249 0.07690 0.09401 0.09648 0.10918 Eigenvalues --- 0.11274 0.11435 0.15229 0.18379 0.18611 Eigenvalues --- 0.19678 0.19696 0.21500 0.25743 0.26061 Eigenvalues --- 0.26750 0.28116 0.32025 0.34113 0.37544 Eigenvalues --- 0.38538 0.39684 0.49740 0.49823 0.54258 Eigenvalues --- 0.67407 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R24 R25 1 0.31748 0.31583 0.23949 0.22561 0.22173 D37 R23 R29 D19 R11 1 -0.21967 0.21573 0.21156 0.20758 0.19869 RFO step: Lambda0=1.055996622D-05 Lambda=-5.77397769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.03650579 RMS(Int)= 0.00118088 Iteration 2 RMS(Cart)= 0.00086282 RMS(Int)= 0.00026919 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00026919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55953 0.00088 0.00000 -0.00058 -0.00037 2.55916 R2 2.73658 -0.00035 0.00000 0.00064 0.00088 2.73746 R3 2.05875 0.00001 0.00000 0.00006 0.00006 2.05881 R4 2.75207 -0.00044 0.00000 0.00089 0.00087 2.75294 R5 2.05938 0.00005 0.00000 0.00038 0.00038 2.05976 R6 2.76017 -0.00025 0.00000 -0.00282 -0.00284 2.75733 R7 2.61095 -0.00451 0.00000 -0.02323 -0.02270 2.58824 R8 5.19856 -0.00006 0.00000 0.01395 0.01430 5.21286 R9 2.75608 -0.00006 0.00000 -0.00333 -0.00353 2.75254 R10 2.58013 0.00701 0.00000 0.03157 0.03144 2.61157 R11 5.26197 0.00016 0.00000 -0.04876 -0.04879 5.21318 R12 2.55960 0.00004 0.00000 -0.00174 -0.00170 2.55790 R13 2.06016 0.00000 0.00000 -0.00008 -0.00008 2.06007 R14 2.05896 0.00000 0.00000 -0.00009 -0.00009 2.05887 R15 2.05615 0.00009 0.00000 0.00230 0.00247 2.05862 R16 4.63366 -0.00019 0.00000 0.06778 0.06789 4.70155 R17 5.05299 0.00110 0.00000 0.13450 0.13420 5.18718 R18 4.38225 0.00037 0.00000 0.06080 0.06078 4.44303 R19 2.05256 -0.00110 0.00000 -0.00215 -0.00207 2.05049 R20 2.04723 0.00012 0.00000 0.00292 0.00319 2.05043 R21 4.55734 -0.00054 0.00000 -0.06935 -0.06989 4.48744 R22 2.05045 -0.00030 0.00000 0.00172 0.00184 2.05230 R23 5.70321 0.00005 0.00000 -0.10184 -0.10235 5.60086 R24 6.86253 0.00030 0.00000 -0.10850 -0.10825 6.75429 R25 5.47304 -0.00012 0.00000 0.08111 0.08129 5.55433 R26 4.75480 0.00001 0.00000 -0.01257 -0.01313 4.74167 R27 2.69319 0.00059 0.00000 -0.00134 -0.00137 2.69182 R28 2.69008 0.00016 0.00000 -0.00172 -0.00178 2.68830 R29 6.70304 0.00015 0.00000 0.10419 0.10401 6.80705 R30 5.33239 -0.00087 0.00000 0.00519 0.00581 5.33819 A1 2.10289 0.00003 0.00000 0.00059 0.00058 2.10347 A2 2.12421 -0.00003 0.00000 -0.00040 -0.00043 2.12378 A3 2.05607 0.00001 0.00000 -0.00013 -0.00016 2.05591 A4 2.11778 0.00020 0.00000 0.00363 0.00336 2.12114 A5 2.12003 -0.00005 0.00000 -0.00126 -0.00115 2.11889 A6 2.04534 -0.00015 0.00000 -0.00243 -0.00231 2.04303 A7 2.06614 -0.00055 0.00000 -0.00832 -0.00900 2.05714 A8 2.11410 0.00025 0.00000 0.01298 0.01345 2.12756 A9 2.32015 -0.00014 0.00000 -0.01010 -0.01029 2.30986 A10 2.08944 0.00026 0.00000 -0.00716 -0.00705 2.08238 A11 2.04973 0.00068 0.00000 0.00872 0.00942 2.05915 A12 2.08727 -0.00027 0.00000 -0.00761 -0.00778 2.07949 A13 2.13014 -0.00038 0.00000 -0.00480 -0.00556 2.12457 A14 2.30832 0.00022 0.00000 -0.04398 -0.04398 2.26434 A15 2.12337 -0.00019 0.00000 -0.00217 -0.00279 2.12058 A16 2.04196 0.00007 0.00000 0.00115 0.00146 2.04342 A17 2.11759 0.00012 0.00000 0.00112 0.00143 2.11901 A18 2.10533 -0.00016 0.00000 -0.00138 -0.00156 2.10377 A19 2.05535 0.00010 0.00000 0.00031 0.00039 2.05574 A20 2.12250 0.00006 0.00000 0.00109 0.00116 2.12367 A21 1.70296 0.00043 0.00000 -0.01525 -0.01514 1.68781 A22 2.15744 0.00113 0.00000 -0.00240 -0.00256 2.15488 A23 2.12351 -0.00137 0.00000 0.00450 0.00462 2.12813 A24 1.95004 0.00005 0.00000 -0.00574 -0.00579 1.94425 A25 2.10952 0.00128 0.00000 0.01927 0.01939 2.12890 A26 2.16711 -0.00116 0.00000 -0.01795 -0.01838 2.14874 A27 1.95859 0.00000 0.00000 -0.00274 -0.00232 1.95627 A28 1.05578 -0.00018 0.00000 0.01069 0.01033 1.06611 A29 0.85794 -0.00061 0.00000 -0.01117 -0.01106 0.84688 A30 0.97767 0.00132 0.00000 0.00731 0.00713 0.98479 A31 1.26816 0.00135 0.00000 0.02052 0.02054 1.28870 A32 0.78328 -0.00131 0.00000 -0.01176 -0.01165 0.77163 A33 1.11912 0.00090 0.00000 -0.00479 -0.00515 1.11397 A34 2.30018 -0.00018 0.00000 0.02075 0.02068 2.32086 A35 1.68000 0.00019 0.00000 -0.01222 -0.01198 1.66802 A36 1.13167 -0.00045 0.00000 -0.00948 -0.00948 1.12219 A37 0.98981 -0.00095 0.00000 -0.00520 -0.00525 0.98456 A38 0.74925 0.00153 0.00000 0.02217 0.02254 0.77179 A39 1.30247 -0.00127 0.00000 -0.01114 -0.01118 1.29130 A40 0.83749 0.00106 0.00000 0.00872 0.00863 0.84612 A41 2.34233 0.00045 0.00000 0.02060 0.02040 2.36272 A42 1.67219 -0.00032 0.00000 -0.02331 -0.02329 1.64890 A43 1.18080 0.00013 0.00000 -0.01595 -0.01607 1.16473 A44 1.49186 0.00013 0.00000 -0.00827 -0.00832 1.48354 A45 0.66671 -0.00015 0.00000 -0.01232 -0.01213 0.65458 A46 0.90602 0.00022 0.00000 -0.02633 -0.02637 0.87965 A47 2.44873 -0.00002 0.00000 -0.00809 -0.00844 2.44029 A48 1.27673 0.00029 0.00000 -0.00676 -0.00690 1.26983 A49 1.61001 0.00025 0.00000 0.00456 0.00449 1.61451 A50 1.18310 0.00034 0.00000 -0.02107 -0.02120 1.16190 A51 1.82961 0.00057 0.00000 0.02296 0.02299 1.85260 A52 1.99204 -0.00005 0.00000 -0.00231 -0.00233 1.98972 A53 1.63267 0.00008 0.00000 -0.01437 -0.01458 1.61809 A54 1.91435 -0.00066 0.00000 -0.00056 -0.00078 1.91357 A55 1.96600 0.00016 0.00000 -0.00997 -0.00992 1.95608 A56 1.96492 0.00004 0.00000 -0.00234 -0.00259 1.96233 A57 0.63807 -0.00004 0.00000 0.01216 0.01229 0.65036 A58 1.86376 -0.00079 0.00000 -0.01893 -0.01959 1.84417 A59 1.51665 0.00010 0.00000 -0.03239 -0.03247 1.48418 A60 1.74064 0.00074 0.00000 0.01705 0.01737 1.75801 A61 2.40710 0.00010 0.00000 -0.00556 -0.00597 2.40113 A62 2.24528 -0.00008 0.00000 -0.00261 -0.00282 2.24246 A63 1.07617 0.00001 0.00000 -0.02465 -0.02476 1.05141 A64 1.73860 -0.00022 0.00000 -0.03948 -0.03992 1.69869 A65 0.81220 0.00018 0.00000 -0.02869 -0.02873 0.78347 A66 1.51019 -0.00005 0.00000 -0.00425 -0.00462 1.50557 D1 -0.02666 -0.00002 0.00000 0.03373 0.03381 0.00715 D2 3.12396 0.00015 0.00000 0.04305 0.04313 -3.11609 D3 3.12041 -0.00009 0.00000 0.02187 0.02194 -3.14084 D4 -0.01215 0.00008 0.00000 0.03119 0.03126 0.01911 D5 0.01215 -0.00012 0.00000 0.00576 0.00583 0.01797 D6 -3.12641 -0.00004 0.00000 -0.00136 -0.00129 -3.12770 D7 -3.13471 -0.00005 0.00000 0.01717 0.01724 -3.11747 D8 0.00992 0.00002 0.00000 0.01004 0.01013 0.02004 D9 0.00192 0.00031 0.00000 -0.04389 -0.04387 -0.04194 D10 2.96712 0.00009 0.00000 -0.06087 -0.06081 2.90630 D11 1.69946 -0.00018 0.00000 -0.09338 -0.09328 1.60618 D12 3.13485 0.00014 0.00000 -0.05282 -0.05280 3.08205 D13 -0.18314 -0.00007 0.00000 -0.06980 -0.06974 -0.25288 D14 -1.45080 -0.00034 0.00000 -0.10231 -0.10221 -1.55301 D15 0.03550 -0.00044 0.00000 0.01605 0.01608 0.05158 D16 2.98952 -0.00032 0.00000 -0.00575 -0.00598 2.98354 D17 -2.93225 -0.00023 0.00000 0.03069 0.03042 -2.90183 D18 0.02177 -0.00011 0.00000 0.00889 0.00837 0.03013 D19 2.65115 -0.00002 0.00000 0.01178 0.01153 2.66268 D20 -0.12046 0.00063 0.00000 0.02536 0.02522 -0.09524 D21 -0.66916 -0.00032 0.00000 -0.00550 -0.00581 -0.67497 D22 2.84241 0.00033 0.00000 0.00808 0.00789 2.85029 D23 2.32346 0.00043 0.00000 0.03624 0.03644 2.35990 D24 -2.41226 -0.00011 0.00000 0.01382 0.01375 -2.39850 D25 -2.22750 -0.00035 0.00000 0.01076 0.01054 -2.21696 D26 1.40125 -0.00015 0.00000 0.04358 0.04364 1.44489 D27 -2.89751 0.00011 0.00000 0.00565 0.00577 -2.89173 D28 2.35785 -0.00047 0.00000 0.02292 0.02318 2.38102 D29 -0.43739 -0.00028 0.00000 0.00882 0.00866 -0.42873 D30 -0.05087 0.00032 0.00000 0.02209 0.02199 -0.02888 D31 3.11515 0.00020 0.00000 0.01735 0.01725 3.13240 D32 -2.99997 0.00017 0.00000 0.04474 0.04484 -2.95512 D33 0.16605 0.00005 0.00000 0.04000 0.04010 0.20615 D34 -1.65940 -0.00037 0.00000 0.00749 0.00764 -1.65175 D35 1.50662 -0.00049 0.00000 0.00274 0.00290 1.50952 D36 -2.85672 0.00009 0.00000 -0.00855 -0.00840 -2.86512 D37 0.63853 -0.00037 0.00000 -0.00322 -0.00349 0.63503 D38 0.08836 0.00034 0.00000 -0.02992 -0.02967 0.05869 D39 -2.69958 -0.00012 0.00000 -0.02459 -0.02476 -2.72434 D40 2.85518 0.00037 0.00000 0.02235 0.02217 2.87735 D41 2.35552 0.00032 0.00000 0.02633 0.02603 2.38155 D42 -1.47060 -0.00023 0.00000 -0.00022 -0.00051 -1.47111 D43 2.16529 0.00009 0.00000 0.03286 0.03246 2.19774 D44 -2.37408 0.00099 0.00000 -0.00605 -0.00625 -2.38034 D45 -2.56999 -0.00022 0.00000 0.04015 0.04021 -2.52978 D46 0.34589 -0.00003 0.00000 0.01232 0.01168 0.35758 D47 0.02778 -0.00006 0.00000 -0.03417 -0.03409 -0.00631 D48 -3.11697 -0.00014 0.00000 -0.02677 -0.02669 3.13952 D49 -3.13929 0.00007 0.00000 -0.02922 -0.02915 3.11475 D50 -0.00086 -0.00001 0.00000 -0.02182 -0.02175 -0.02260 D51 1.83815 0.00055 0.00000 -0.01233 -0.01250 1.82565 D52 -1.64111 -0.00034 0.00000 -0.02285 -0.02302 -1.66413 D53 -1.83912 -0.00025 0.00000 -0.02073 -0.02067 -1.85979 D54 -1.47561 -0.00052 0.00000 0.00636 0.00612 -1.46949 D55 1.99612 -0.00020 0.00000 0.01812 0.01800 2.01412 D56 1.46539 -0.00061 0.00000 -0.02053 -0.02085 1.44454 D57 -1.99092 -0.00046 0.00000 -0.02883 -0.02892 -2.01984 D58 -1.71527 0.00072 0.00000 -0.04213 -0.04119 -1.75647 D59 1.75323 0.00003 0.00000 -0.04152 -0.04106 1.71218 D60 0.04717 -0.00027 0.00000 0.03049 0.03020 0.07737 D61 -0.90745 -0.00029 0.00000 0.02645 0.02656 -0.88089 D62 -2.06792 -0.00011 0.00000 -0.00081 -0.00055 -2.06846 D63 -0.04630 -0.00021 0.00000 -0.03116 -0.03146 -0.07776 D64 1.83070 -0.00025 0.00000 0.03533 0.03445 1.86515 Item Value Threshold Converged? Maximum Force 0.007012 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.172553 0.001800 NO RMS Displacement 0.036490 0.001200 NO Predicted change in Energy=-1.072703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.045977 0.726225 0.529864 2 6 0 1.985247 1.415006 0.045688 3 6 0 0.799826 0.733819 -0.457308 4 6 0 0.807504 -0.725173 -0.474724 5 6 0 1.971609 -1.409014 0.071957 6 6 0 3.034168 -0.722144 0.552960 7 1 0 -1.107408 1.081389 -1.431910 8 1 0 3.933429 1.233122 0.907273 9 1 0 1.988255 2.504014 -0.000243 10 6 0 -0.372675 1.401050 -0.693858 11 6 0 -0.362390 -1.400994 -0.765394 12 1 0 1.958046 -2.499004 0.059613 13 1 0 3.905541 -1.230653 0.964238 14 1 0 -0.484318 -2.457480 -0.550268 15 16 0 -1.561881 -0.022336 0.751016 16 1 0 -0.499501 2.447508 -0.436526 17 1 0 -1.088416 -1.045496 -1.490630 18 8 0 -2.926433 0.056249 0.349922 19 8 0 -1.028662 -0.086477 2.068329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354251 0.000000 3 C 2.453520 1.456792 0.000000 4 C 2.850704 2.497653 1.459116 0.000000 5 C 2.433760 2.824175 2.498986 1.456584 0.000000 6 C 1.448601 2.434126 2.851798 2.452381 1.353583 7 H 4.607093 3.443706 2.169838 2.801207 4.236043 8 H 1.089474 2.137949 3.454107 3.939066 3.395199 9 H 2.135492 1.089980 2.180564 3.470872 3.913729 10 C 3.693247 2.471218 1.369640 2.441653 3.738797 11 C 4.221341 3.754878 2.450121 1.381983 2.479671 12 H 3.436107 3.914130 3.472726 2.180766 1.090145 13 H 2.181032 3.395700 3.940229 3.453107 2.137305 14 H 4.875002 4.631421 3.441229 2.162267 2.741901 15 S 4.673501 3.891729 2.758528 2.758696 3.856105 16 H 4.057973 2.733599 2.150677 3.431563 4.608438 17 H 4.930983 4.226316 2.792700 2.174669 3.455079 18 O 6.012564 5.105230 3.872432 3.902941 5.120065 19 O 4.430580 3.927999 3.224143 3.201025 3.838780 6 7 8 9 10 6 C 0.000000 7 H 4.934074 0.000000 8 H 2.181117 5.559212 0.000000 9 H 3.436286 3.695492 2.494485 0.000000 10 C 4.203461 1.089375 4.597212 2.696594 0.000000 11 C 3.706143 2.676101 5.309467 4.621696 2.802976 12 H 2.135102 4.943770 4.306905 5.003468 4.605475 13 H 1.089506 6.018033 2.464591 4.307429 5.289450 14 H 4.075322 3.699882 5.938136 5.570688 3.862815 15 S 4.653238 2.487955 5.639062 4.421572 2.351148 16 H 4.848978 1.796279 4.788674 2.526354 1.085070 17 H 4.612647 2.127780 6.013399 4.928101 2.670715 18 O 6.014638 2.744939 6.982361 5.501665 3.069144 19 O 4.382579 3.690770 5.264194 4.482346 3.205110 11 12 13 14 15 11 C 0.000000 12 H 2.696421 0.000000 13 H 4.608240 2.493952 0.000000 14 H 1.085038 2.517702 4.803093 0.000000 15 S 2.374653 4.359106 5.603409 2.963850 0.000000 16 H 3.864960 5.545599 5.907233 4.906330 2.939223 17 H 1.086029 3.714413 5.567788 1.800809 2.509183 18 O 3.153063 5.520120 6.979209 3.618439 1.424448 19 O 3.194035 4.333088 5.184064 3.574215 1.422586 16 17 18 19 16 H 0.000000 17 H 3.695813 0.000000 18 O 3.496657 2.824851 0.000000 19 O 3.602137 3.686391 2.564142 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 -2.824817 0.712895 -0.484220 2 6 0 -1.799216 1.419230 0.047971 3 6 0 -0.648188 0.757176 0.647188 4 6 0 -0.654608 -0.700710 0.706756 5 6 0 -1.779273 -1.404292 0.105310 6 6 0 -2.809154 -0.735481 -0.464095 7 1 0 1.190522 1.139718 1.733928 8 1 0 -3.686461 1.205446 -0.933572 9 1 0 -1.807005 2.509096 0.061716 10 6 0 0.505204 1.435162 0.940335 11 6 0 0.494830 -1.363634 1.093020 12 1 0 -1.764768 -2.493407 0.150410 13 1 0 -3.650877 -1.258829 -0.916459 14 1 0 0.632318 -2.425493 0.917346 15 16 0 1.788846 -0.025436 -0.381336 16 1 0 0.646909 2.474132 0.661340 17 1 0 1.171197 -0.984612 1.853500 18 8 0 3.124056 0.069626 0.105727 19 8 0 1.343189 -0.129770 -1.728279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9898026 0.7105806 0.6662415 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3093400327 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.449118179557E-02 A.U. after 17 cycles Convg = 0.9635D-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 0.000790768 -0.001192423 -0.000072641 2 6 -0.000917451 0.001294894 0.000168788 3 6 0.006412131 -0.003255651 0.001217799 4 6 -0.006373230 -0.004433515 0.000040783 5 6 -0.001723265 -0.001615462 -0.002085230 6 6 0.001475219 0.001576448 0.000458186 7 1 -0.000082241 0.000426818 0.001217506 8 1 0.000039603 -0.000003916 -0.000097910 9 1 -0.000361340 0.000058028 0.000648072 10 6 -0.006482221 0.004131027 -0.002337215 11 6 0.005220088 0.003003825 0.002187680 12 1 -0.000315875 -0.000014220 0.000494319 13 1 0.000083674 0.000005673 -0.000157855 14 1 0.001091629 0.001494812 0.000061495 15 16 0.001033816 0.000183538 -0.003325606 16 1 0.000903617 -0.000483325 -0.000083132 17 1 -0.000277535 -0.000600552 0.000313368 18 8 -0.000929056 -0.000630811 -0.000391118 19 8 0.000411669 0.000054812 0.001742710 ------------------------------------------------------------------- Cartesian Forces: Max 0.006482221 RMS 0.002147615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005957793 RMS 0.000801923 Search for a saddle point. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02666 0.00137 0.00187 0.00405 0.00681 Eigenvalues --- 0.00705 0.00892 0.01043 0.01188 0.01208 Eigenvalues --- 0.01407 0.01576 0.01853 0.01971 0.02046 Eigenvalues --- 0.02101 0.02273 0.02617 0.02658 0.02794 Eigenvalues --- 0.02889 0.03808 0.04594 0.05216 0.05766 Eigenvalues --- 0.06264 0.07710 0.09417 0.09650 0.10917 Eigenvalues --- 0.11273 0.11434 0.15235 0.18324 0.18575 Eigenvalues --- 0.19614 0.19652 0.21502 0.25744 0.26064 Eigenvalues --- 0.26750 0.28117 0.31987 0.35038 0.37514 Eigenvalues --- 0.38498 0.39595 0.49733 0.49878 0.54292 Eigenvalues --- 0.67400 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R24 R25 1 0.32020 0.31482 0.24160 0.23133 0.22336 R23 D37 R29 D19 R11 1 0.22079 -0.21648 0.21129 0.20891 0.20131 RFO step: Lambda0=1.585837814D-05 Lambda=-9.48051296D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.04282964 RMS(Int)= 0.00155226 Iteration 2 RMS(Cart)= 0.00122631 RMS(Int)= 0.00043111 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00043111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00086 0.00000 0.00056 0.00041 2.55957 R2 2.73746 -0.00046 0.00000 -0.00042 -0.00048 2.73698 R3 2.05881 0.00000 0.00000 0.00011 0.00011 2.05892 R4 2.75294 0.00005 0.00000 0.00280 0.00270 2.75564 R5 2.05976 0.00003 0.00000 -0.00009 -0.00009 2.05968 R6 2.75733 0.00105 0.00000 0.00156 0.00193 2.75926 R7 2.58824 0.00514 0.00000 0.00274 0.00284 2.59109 R8 5.21286 0.00044 0.00000 0.01588 0.01589 5.22875 R9 2.75254 -0.00053 0.00000 0.00167 0.00183 2.75437 R10 2.61157 -0.00596 0.00000 -0.00587 -0.00564 2.60593 R11 5.21318 -0.00073 0.00000 0.01478 0.01455 5.22773 R12 2.55790 0.00200 0.00000 0.00124 0.00134 2.55924 R13 2.06007 0.00001 0.00000 -0.00034 -0.00034 2.05974 R14 2.05887 0.00000 0.00000 0.00001 0.00001 2.05887 R15 2.05862 -0.00071 0.00000 -0.00563 -0.00524 2.05338 R16 4.70155 -0.00020 0.00000 -0.04069 -0.04151 4.66004 R17 5.18718 -0.00037 0.00000 -0.10727 -0.10586 5.08133 R18 4.44303 -0.00029 0.00000 0.03147 0.03078 4.47381 R19 2.05049 -0.00086 0.00000 -0.00026 0.00029 2.05078 R20 2.05043 -0.00102 0.00000 -0.00017 -0.00003 2.05039 R21 4.48744 0.00003 0.00000 -0.02756 -0.02746 4.45998 R22 2.05230 0.00050 0.00000 -0.00119 -0.00075 2.05154 R23 5.60086 -0.00054 0.00000 -0.00659 -0.00665 5.59422 R24 6.75429 0.00015 0.00000 0.01743 0.01758 6.77187 R25 5.55433 -0.00002 0.00000 0.06791 0.06698 5.62131 R26 4.74167 -0.00069 0.00000 -0.06225 -0.06191 4.67976 R27 2.69182 0.00095 0.00000 0.00210 0.00212 2.69393 R28 2.68830 0.00136 0.00000 0.00120 0.00100 2.68929 R29 6.80705 0.00041 0.00000 0.06085 0.06115 6.86820 R30 5.33819 0.00025 0.00000 -0.18266 -0.18325 5.15494 A1 2.10347 0.00000 0.00000 0.00160 0.00124 2.10471 A2 2.12378 0.00000 0.00000 -0.00091 -0.00075 2.12304 A3 2.05591 0.00000 0.00000 -0.00064 -0.00048 2.05543 A4 2.12114 -0.00051 0.00000 -0.00049 -0.00087 2.12027 A5 2.11889 0.00032 0.00000 0.00004 0.00023 2.11912 A6 2.04303 0.00019 0.00000 0.00047 0.00065 2.04368 A7 2.05714 0.00095 0.00000 0.00011 -0.00004 2.05710 A8 2.12756 -0.00019 0.00000 -0.00820 -0.00789 2.11966 A9 2.30986 0.00016 0.00000 0.01508 0.01528 2.32514 A10 2.08238 -0.00077 0.00000 0.01105 0.01072 2.09310 A11 2.05915 -0.00067 0.00000 0.00164 0.00075 2.05989 A12 2.07949 0.00085 0.00000 0.01045 0.00988 2.08937 A13 2.12457 -0.00012 0.00000 -0.00628 -0.00526 2.11931 A14 2.26434 0.00029 0.00000 0.05546 0.05553 2.31987 A15 2.12058 0.00004 0.00000 -0.00123 -0.00111 2.11947 A16 2.04342 -0.00010 0.00000 0.00074 0.00068 2.04410 A17 2.11901 0.00007 0.00000 0.00050 0.00044 2.11945 A18 2.10377 0.00022 0.00000 0.00069 0.00060 2.10437 A19 2.05574 -0.00012 0.00000 -0.00019 -0.00016 2.05558 A20 2.12367 -0.00010 0.00000 -0.00047 -0.00044 2.12323 A21 1.68781 0.00015 0.00000 0.06031 0.05999 1.74780 A22 2.15488 -0.00072 0.00000 0.01526 0.01417 2.16905 A23 2.12813 0.00012 0.00000 -0.01131 -0.01137 2.11675 A24 1.94425 0.00065 0.00000 0.00288 0.00394 1.94819 A25 2.12890 -0.00099 0.00000 -0.01268 -0.01267 2.11623 A26 2.14874 0.00099 0.00000 0.01456 0.01414 2.16287 A27 1.95627 -0.00014 0.00000 -0.00523 -0.00483 1.95144 A28 1.06611 0.00018 0.00000 0.00171 0.00140 1.06751 A29 0.84688 0.00070 0.00000 0.00413 0.00393 0.85081 A30 0.98479 -0.00078 0.00000 0.00255 0.00243 0.98722 A31 1.28870 -0.00099 0.00000 -0.00166 -0.00174 1.28696 A32 0.77163 0.00079 0.00000 -0.00915 -0.00897 0.76266 A33 1.11397 -0.00028 0.00000 0.01666 0.01638 1.13035 A34 2.32086 0.00043 0.00000 -0.02700 -0.02799 2.29287 A35 1.66802 -0.00023 0.00000 0.03127 0.03165 1.69967 A36 1.12219 0.00069 0.00000 0.00937 0.00917 1.13136 A37 0.98456 0.00115 0.00000 -0.00020 -0.00015 0.98441 A38 0.77179 -0.00138 0.00000 -0.00419 -0.00412 0.76767 A39 1.29130 0.00090 0.00000 -0.00963 -0.00938 1.28192 A40 0.84612 -0.00074 0.00000 0.00480 0.00470 0.85081 A41 2.36272 -0.00047 0.00000 -0.05095 -0.05118 2.31155 A42 1.64890 0.00038 0.00000 0.04025 0.04051 1.68941 A43 1.16473 0.00050 0.00000 0.02742 0.02711 1.19183 A44 1.48354 0.00034 0.00000 0.02925 0.02885 1.51239 A45 0.65458 -0.00011 0.00000 -0.00736 -0.00716 0.64741 A46 0.87965 0.00046 0.00000 0.03711 0.03691 0.91656 A47 2.44029 -0.00005 0.00000 0.01496 0.01359 2.45388 A48 1.26983 0.00027 0.00000 0.01274 0.01249 1.28232 A49 1.61451 0.00012 0.00000 0.01072 0.01035 1.62486 A50 1.16190 0.00025 0.00000 0.02844 0.02813 1.19003 A51 1.85260 -0.00039 0.00000 -0.01125 -0.01141 1.84119 A52 1.98972 0.00009 0.00000 0.01315 0.01326 2.00297 A53 1.61809 0.00001 0.00000 0.00403 0.00386 1.62194 A54 1.91357 0.00043 0.00000 -0.04284 -0.04287 1.87070 A55 1.95608 -0.00017 0.00000 0.02394 0.02394 1.98002 A56 1.96233 -0.00015 0.00000 0.00153 0.00113 1.96346 A57 0.65036 -0.00005 0.00000 0.00034 0.00045 0.65080 A58 1.84417 0.00051 0.00000 -0.03090 -0.03091 1.81326 A59 1.48418 0.00018 0.00000 0.02325 0.02307 1.50725 A60 1.75801 -0.00005 0.00000 0.01420 0.01371 1.77172 A61 2.40113 -0.00001 0.00000 0.02838 0.02747 2.42859 A62 2.24246 -0.00007 0.00000 0.00596 0.00582 2.24828 A63 1.05141 0.00016 0.00000 -0.00243 -0.00285 1.04856 A64 1.69869 0.00058 0.00000 0.03671 0.03670 1.73539 A65 0.78347 0.00033 0.00000 0.04682 0.04746 0.83092 A66 1.50557 -0.00026 0.00000 0.00040 -0.00007 1.50550 D1 0.00715 -0.00023 0.00000 -0.03200 -0.03210 -0.02495 D2 -3.11609 -0.00009 0.00000 -0.03286 -0.03302 3.13407 D3 -3.14084 -0.00023 0.00000 -0.02182 -0.02183 3.12052 D4 0.01911 -0.00010 0.00000 -0.02268 -0.02275 -0.00364 D5 0.01797 -0.00015 0.00000 -0.01732 -0.01727 0.00070 D6 -3.12770 -0.00001 0.00000 -0.00939 -0.00934 -3.13704 D7 -3.11747 -0.00014 0.00000 -0.02712 -0.02716 3.13856 D8 0.02004 -0.00001 0.00000 -0.01918 -0.01923 0.00082 D9 -0.04194 0.00048 0.00000 0.06314 0.06315 0.02121 D10 2.90630 0.00035 0.00000 0.08196 0.08160 2.98791 D11 1.60618 0.00071 0.00000 0.07270 0.07259 1.67877 D12 3.08205 0.00035 0.00000 0.06395 0.06404 -3.13710 D13 -0.25288 0.00022 0.00000 0.08278 0.08248 -0.17040 D14 -1.55301 0.00059 0.00000 0.07351 0.07347 -1.47953 D15 0.05158 -0.00041 0.00000 -0.04622 -0.04620 0.00538 D16 2.98354 -0.00017 0.00000 -0.01691 -0.01676 2.96678 D17 -2.90183 -0.00033 0.00000 -0.06238 -0.06225 -2.96407 D18 0.03013 -0.00010 0.00000 -0.03307 -0.03281 -0.00268 D19 2.66268 0.00020 0.00000 0.02254 0.02306 2.68575 D20 -0.09524 -0.00012 0.00000 -0.00051 -0.00061 -0.09585 D21 -0.67497 0.00025 0.00000 0.04041 0.04067 -0.63429 D22 2.85029 -0.00007 0.00000 0.01737 0.01700 2.86729 D23 2.35990 -0.00075 0.00000 -0.01882 -0.01850 2.34141 D24 -2.39850 0.00022 0.00000 0.01682 0.01694 -2.38156 D25 -2.21696 0.00036 0.00000 0.02188 0.02184 -2.19512 D26 1.44489 0.00010 0.00000 -0.00841 -0.00823 1.43665 D27 -2.89173 0.00004 0.00000 0.01829 0.01842 -2.87331 D28 2.38102 0.00063 0.00000 0.06101 0.05982 2.44084 D29 -0.42873 0.00031 0.00000 0.02417 0.02427 -0.40446 D30 -0.02888 0.00009 0.00000 -0.00028 -0.00032 -0.02920 D31 3.13240 -0.00004 0.00000 -0.00074 -0.00072 3.13168 D32 -2.95512 -0.00028 0.00000 -0.03253 -0.03223 -2.98735 D33 0.20615 -0.00040 0.00000 -0.03299 -0.03262 0.17353 D34 -1.65175 0.00008 0.00000 -0.03507 -0.03560 -1.68735 D35 1.50952 -0.00005 0.00000 -0.03553 -0.03599 1.47353 D36 -2.86512 -0.00019 0.00000 0.00779 0.00846 -2.85666 D37 0.63503 0.00035 0.00000 0.02068 0.02119 0.65622 D38 0.05869 0.00000 0.00000 0.03933 0.03975 0.09845 D39 -2.72434 0.00053 0.00000 0.05221 0.05249 -2.67186 D40 2.87735 -0.00022 0.00000 -0.00227 -0.00202 2.87534 D41 2.38155 0.00005 0.00000 0.00113 0.00150 2.38305 D42 -1.47111 0.00071 0.00000 0.03912 0.03923 -1.43188 D43 2.19774 0.00017 0.00000 0.00071 0.00111 2.19885 D44 -2.38034 -0.00011 0.00000 0.04021 0.04020 -2.34014 D45 -2.52978 0.00115 0.00000 0.02699 0.02661 -2.50317 D46 0.35758 0.00048 0.00000 0.01319 0.01324 0.37082 D47 -0.00631 0.00022 0.00000 0.03304 0.03308 0.02677 D48 3.13952 0.00008 0.00000 0.02480 0.02483 -3.11883 D49 3.11475 0.00035 0.00000 0.03353 0.03349 -3.13494 D50 -0.02260 0.00021 0.00000 0.02528 0.02525 0.00265 D51 1.82565 -0.00072 0.00000 -0.05646 -0.05804 1.76761 D52 -1.66413 -0.00049 0.00000 -0.03872 -0.03965 -1.70378 D53 -1.85979 0.00046 0.00000 0.03122 0.03262 -1.82716 D54 -1.46949 0.00065 0.00000 -0.01916 -0.01956 -1.48905 D55 2.01412 0.00063 0.00000 -0.04267 -0.04310 1.97102 D56 1.44454 0.00060 0.00000 0.03966 0.03976 1.48429 D57 -2.01984 0.00036 0.00000 0.03205 0.03230 -1.98754 D58 -1.75647 -0.00061 0.00000 -0.00410 -0.00332 -1.75978 D59 1.71218 0.00007 0.00000 0.00952 0.01027 1.72244 D60 0.07737 -0.00011 0.00000 -0.04091 -0.04036 0.03701 D61 -0.88089 -0.00044 0.00000 -0.04143 -0.04189 -0.92277 D62 -2.06846 0.00028 0.00000 -0.00599 -0.00591 -2.07437 D63 -0.07776 0.00115 0.00000 0.03854 0.03840 -0.03936 D64 1.86515 -0.00023 0.00000 -0.04274 -0.04258 1.82257 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.235722 0.001800 NO RMS Displacement 0.042738 0.001200 NO Predicted change in Energy=-5.474792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066205 0.722369 0.509987 2 6 0 1.983150 1.414029 0.081995 3 6 0 0.798225 0.734223 -0.428133 4 6 0 0.801142 -0.725863 -0.439855 5 6 0 1.983763 -1.412371 0.064691 6 6 0 3.066402 -0.725954 0.501523 7 1 0 -1.105868 1.100898 -1.417536 8 1 0 3.960238 1.227976 0.873509 9 1 0 1.965813 2.503802 0.089037 10 6 0 -0.360157 1.418097 -0.693657 11 6 0 -0.364349 -1.409495 -0.715372 12 1 0 1.966345 -2.502177 0.057959 13 1 0 3.960191 -1.235666 0.859806 14 1 0 -0.467475 -2.463769 -0.480551 15 16 0 -1.603265 -0.010965 0.726633 16 1 0 -0.461390 2.470849 -0.450390 17 1 0 -1.098395 -1.085477 -1.446661 18 8 0 -2.939257 0.027538 0.230762 19 8 0 -1.153401 -0.048431 2.076251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354466 0.000000 3 C 2.454372 1.458223 0.000000 4 C 2.851331 2.499722 1.460136 0.000000 5 C 2.434561 2.826453 2.501248 1.457550 0.000000 6 C 1.448348 2.434947 2.853244 2.453079 1.354289 7 H 4.611380 3.447996 2.176911 2.815955 4.249627 8 H 1.089532 2.137752 3.454907 3.939835 3.395890 9 H 2.135782 1.089933 2.182232 3.473748 3.916290 10 C 3.697668 2.468347 1.371144 2.451447 3.752412 11 C 4.220789 3.757504 2.455527 1.378997 2.474295 12 H 3.436818 3.916316 3.474920 2.181927 1.089966 13 H 2.180708 3.396258 3.941735 3.453782 2.137686 14 H 4.859994 4.621617 3.439753 2.152060 2.722369 15 S 4.731667 3.912613 2.766938 2.766396 3.907541 16 H 4.052583 2.715893 2.145459 3.437014 4.617735 17 H 4.943752 4.252087 2.818843 2.179730 3.448295 18 O 6.051970 5.116110 3.860352 3.874006 5.131963 19 O 4.566442 3.994221 3.270066 3.257291 3.968438 6 7 8 9 10 6 C 0.000000 7 H 4.942471 0.000000 8 H 2.180632 5.561516 0.000000 9 H 3.436970 3.697719 2.494165 0.000000 10 C 4.215058 1.086601 4.599778 2.683561 0.000000 11 C 3.703798 2.710158 5.308752 4.625000 2.827678 12 H 2.135847 4.959609 4.307524 5.006075 4.620182 13 H 1.089510 6.025842 2.463680 4.307581 5.302934 14 H 4.058665 3.740633 5.921748 5.560763 3.889192 15 S 4.729448 2.465989 5.701676 4.412358 2.367437 16 H 4.854998 1.796521 4.779982 2.486641 1.085225 17 H 4.611965 2.186582 6.027024 4.962929 2.716596 18 O 6.058796 2.688922 7.032581 5.496516 3.072452 19 O 4.554728 3.678283 5.406024 4.493597 3.233007 11 12 13 14 15 11 C 0.000000 12 H 2.687774 0.000000 13 H 4.605763 2.494479 0.000000 14 H 1.085021 2.492980 4.786336 0.000000 15 S 2.360122 4.404018 5.698216 2.960331 0.000000 16 H 3.890591 5.557274 5.916523 4.934714 2.974670 17 H 1.085631 3.696424 5.561622 1.797531 2.476424 18 O 3.096834 5.522160 7.042284 3.580822 1.425568 19 O 3.204412 4.452773 5.388700 3.583517 1.423113 16 17 18 19 16 H 0.000000 17 H 3.747771 0.000000 18 O 3.545922 2.727878 0.000000 19 O 3.634497 3.672792 2.569219 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 -2.860489 0.720258 -0.451430 2 6 0 -1.806513 1.416367 0.037595 3 6 0 -0.655459 0.741820 0.626216 4 6 0 -0.658535 -0.718123 0.649730 5 6 0 -1.807109 -1.409796 0.078049 6 6 0 -2.860652 -0.727948 -0.431096 7 1 0 1.183055 1.118284 1.729430 8 1 0 -3.730296 1.222071 -0.874159 9 1 0 -1.789193 2.506061 0.022695 10 6 0 0.483836 1.428884 0.957859 11 6 0 0.487761 -1.398431 1.003024 12 1 0 -1.789723 -2.499495 0.094808 13 1 0 -3.730149 -1.241376 -0.840238 14 1 0 0.605744 -2.454497 0.783764 15 16 0 1.813686 -0.010624 -0.370326 16 1 0 0.599641 2.479702 0.712740 17 1 0 1.174628 -1.067785 1.775994 18 8 0 3.116123 0.033133 0.207589 19 8 0 1.448912 -0.059528 -1.745026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084514 0.6993066 0.6525411 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6170819287 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.406831534224E-02 A.U. after 17 cycles Convg = 0.7260D-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 0.000320399 -0.000585382 0.000068330 2 6 -0.000787860 0.000207709 -0.000080112 3 6 0.003594011 -0.002384486 0.000340632 4 6 -0.003113072 -0.001829368 -0.000258892 5 6 -0.001412683 -0.000277668 -0.000640343 6 6 0.000597083 0.000778344 0.000223453 7 1 0.000305884 0.000299745 -0.000318155 8 1 -0.000008666 0.000003913 0.000016985 9 1 -0.000019319 0.000003889 -0.000021159 10 6 -0.003103635 0.001858099 -0.000308708 11 6 0.003286226 0.001894564 0.001146240 12 1 -0.000064678 0.000004886 0.000038907 13 1 -0.000004208 0.000001289 0.000030054 14 1 0.000368425 0.000740973 -0.000057175 15 16 0.000438928 0.000004380 -0.000793141 16 1 0.000026067 -0.000509888 0.000000550 17 1 -0.000041674 0.000035771 -0.000098996 18 8 -0.000489493 -0.000341352 0.000331111 19 8 0.000108266 0.000094585 0.000380421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594011 RMS 0.001092468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003380758 RMS 0.000417729 Search for a saddle point. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02656 0.00017 0.00220 0.00412 0.00711 Eigenvalues --- 0.00763 0.00903 0.00994 0.01173 0.01195 Eigenvalues --- 0.01397 0.01608 0.01835 0.01944 0.02033 Eigenvalues --- 0.02075 0.02273 0.02619 0.02652 0.02792 Eigenvalues --- 0.02886 0.03822 0.04587 0.05212 0.05821 Eigenvalues --- 0.06208 0.07679 0.09440 0.09848 0.10918 Eigenvalues --- 0.11274 0.11436 0.15230 0.18367 0.18588 Eigenvalues --- 0.19674 0.19718 0.21533 0.25737 0.26064 Eigenvalues --- 0.26749 0.28117 0.32056 0.35492 0.37481 Eigenvalues --- 0.38578 0.39698 0.49793 0.49903 0.54305 Eigenvalues --- 0.67398 Eigenvectors required to have negative eigenvalues: R21 R18 R24 D21 R23 1 0.33317 0.30235 0.24775 0.24303 0.23854 D37 D19 R11 R25 R8 1 -0.21691 0.21176 0.20665 0.20472 0.19133 RFO step: Lambda0=3.875751373D-06 Lambda=-3.57146936D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.02490414 RMS(Int)= 0.00075672 Iteration 2 RMS(Cart)= 0.00048909 RMS(Int)= 0.00024443 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55957 0.00026 0.00000 0.00141 0.00150 2.56107 R2 2.73698 -0.00047 0.00000 -0.00362 -0.00356 2.73342 R3 2.05892 0.00000 0.00000 -0.00006 -0.00006 2.05885 R4 2.75564 -0.00044 0.00000 -0.00346 -0.00342 2.75222 R5 2.05968 0.00000 0.00000 -0.00007 -0.00007 2.05960 R6 2.75926 -0.00019 0.00000 0.00233 0.00269 2.76195 R7 2.59109 0.00265 0.00000 0.00951 0.00978 2.60087 R8 5.22875 0.00012 0.00000 0.03655 0.03654 5.26529 R9 2.75437 -0.00078 0.00000 -0.00266 -0.00275 2.75162 R10 2.60593 -0.00338 0.00000 -0.01502 -0.01482 2.59111 R11 5.22773 -0.00059 0.00000 -0.04264 -0.04287 5.18486 R12 2.55924 0.00079 0.00000 0.00331 0.00328 2.56251 R13 2.05974 0.00000 0.00000 0.00015 0.00015 2.05989 R14 2.05887 0.00001 0.00000 0.00005 0.00005 2.05893 R15 2.05338 -0.00023 0.00000 -0.00144 -0.00140 2.05198 R16 4.66004 0.00021 0.00000 0.05458 0.05442 4.71447 R17 5.08133 0.00012 0.00000 0.11494 0.11478 5.19611 R18 4.47381 -0.00019 0.00000 0.07935 0.07945 4.55326 R19 2.05078 -0.00034 0.00000 -0.00556 -0.00570 2.04508 R20 2.05039 -0.00032 0.00000 0.00054 0.00051 2.05091 R21 4.45998 0.00003 0.00000 -0.07700 -0.07713 4.38285 R22 2.05154 0.00032 0.00000 0.00544 0.00536 2.05691 R23 5.59422 -0.00032 0.00000 -0.10024 -0.10027 5.49395 R24 6.77187 -0.00004 0.00000 -0.07490 -0.07493 6.69694 R25 5.62131 -0.00020 0.00000 0.09170 0.09186 5.71317 R26 4.67976 -0.00022 0.00000 -0.04944 -0.04995 4.62981 R27 2.69393 0.00017 0.00000 -0.00065 -0.00086 2.69308 R28 2.68929 0.00036 0.00000 0.00039 0.00050 2.68979 R29 6.86820 0.00000 0.00000 0.09638 0.09631 6.96451 R30 5.15494 0.00028 0.00000 -0.10611 -0.10540 5.04954 A1 2.10471 -0.00018 0.00000 -0.00117 -0.00108 2.10362 A2 2.12304 0.00009 0.00000 -0.00034 -0.00039 2.12265 A3 2.05543 0.00010 0.00000 0.00153 0.00148 2.05692 A4 2.12027 -0.00012 0.00000 -0.00042 -0.00036 2.11991 A5 2.11912 0.00009 0.00000 0.00004 0.00000 2.11912 A6 2.04368 0.00003 0.00000 0.00031 0.00028 2.04396 A7 2.05710 0.00050 0.00000 0.00419 0.00379 2.06089 A8 2.11966 -0.00016 0.00000 0.00411 0.00430 2.12396 A9 2.32514 -0.00005 0.00000 -0.00927 -0.00926 2.31588 A10 2.09310 -0.00036 0.00000 -0.01083 -0.01074 2.08236 A11 2.05989 -0.00036 0.00000 -0.00520 -0.00489 2.05500 A12 2.08937 0.00047 0.00000 0.00214 0.00230 2.09167 A13 2.11931 -0.00011 0.00000 0.00159 0.00107 2.12038 A14 2.31987 -0.00014 0.00000 -0.02422 -0.02418 2.29569 A15 2.11947 0.00019 0.00000 0.00289 0.00270 2.12217 A16 2.04410 -0.00014 0.00000 -0.00004 0.00005 2.04415 A17 2.11945 -0.00005 0.00000 -0.00278 -0.00269 2.11676 A18 2.10437 -0.00003 0.00000 0.00034 0.00029 2.10466 A19 2.05558 0.00001 0.00000 0.00109 0.00111 2.05669 A20 2.12323 0.00002 0.00000 -0.00142 -0.00140 2.12183 A21 1.74780 -0.00018 0.00000 0.01228 0.01213 1.75994 A22 2.16905 -0.00047 0.00000 -0.00590 -0.00592 2.16313 A23 2.11675 0.00033 0.00000 0.00224 0.00233 2.11909 A24 1.94819 0.00015 0.00000 0.00757 0.00741 1.95560 A25 2.11623 -0.00042 0.00000 0.00451 0.00446 2.12069 A26 2.16287 0.00051 0.00000 -0.00223 -0.00206 2.16081 A27 1.95144 -0.00014 0.00000 -0.00493 -0.00501 1.94644 A28 1.06751 0.00008 0.00000 0.00778 0.00765 1.07516 A29 0.85081 0.00036 0.00000 -0.00766 -0.00752 0.84329 A30 0.98722 -0.00060 0.00000 -0.00085 -0.00095 0.98627 A31 1.28696 -0.00064 0.00000 0.00971 0.00969 1.29665 A32 0.76266 0.00051 0.00000 -0.00913 -0.00904 0.75362 A33 1.13035 -0.00032 0.00000 -0.00262 -0.00249 1.12785 A34 2.29287 0.00026 0.00000 0.01751 0.01691 2.30978 A35 1.69967 -0.00011 0.00000 0.00080 0.00064 1.70032 A36 1.13136 0.00025 0.00000 -0.00632 -0.00625 1.12511 A37 0.98441 0.00048 0.00000 -0.00144 -0.00157 0.98284 A38 0.76767 -0.00070 0.00000 0.00996 0.01007 0.77773 A39 1.28192 0.00043 0.00000 -0.00924 -0.00929 1.27263 A40 0.85081 -0.00042 0.00000 0.00572 0.00590 0.85672 A41 2.31155 -0.00019 0.00000 -0.01357 -0.01443 2.29711 A42 1.68941 0.00019 0.00000 0.00122 0.00113 1.69054 A43 1.19183 0.00004 0.00000 -0.00960 -0.00950 1.18234 A44 1.51239 -0.00001 0.00000 -0.00196 -0.00176 1.51063 A45 0.64741 -0.00004 0.00000 -0.01103 -0.01099 0.63642 A46 0.91656 -0.00001 0.00000 -0.01539 -0.01515 0.90141 A47 2.45388 -0.00001 0.00000 -0.00560 -0.00569 2.44819 A48 1.28232 -0.00006 0.00000 -0.00605 -0.00614 1.27618 A49 1.62486 -0.00008 0.00000 0.00375 0.00372 1.62859 A50 1.19003 -0.00008 0.00000 -0.01261 -0.01249 1.17755 A51 1.84119 -0.00014 0.00000 0.02909 0.02906 1.87025 A52 2.00297 0.00006 0.00000 0.00080 0.00064 2.00361 A53 1.62194 -0.00014 0.00000 -0.01476 -0.01478 1.60716 A54 1.87070 0.00028 0.00000 -0.03058 -0.03065 1.84005 A55 1.98002 -0.00006 0.00000 0.00772 0.00764 1.98766 A56 1.96346 -0.00016 0.00000 -0.00466 -0.00464 1.95881 A57 0.65080 0.00001 0.00000 0.01239 0.01247 0.66327 A58 1.81326 0.00026 0.00000 -0.04844 -0.04875 1.76451 A59 1.50725 -0.00010 0.00000 -0.02250 -0.02231 1.48494 A60 1.77172 -0.00006 0.00000 0.04063 0.04056 1.81229 A61 2.42859 0.00003 0.00000 0.01539 0.01531 2.44390 A62 2.24828 -0.00007 0.00000 -0.00246 -0.00309 2.24520 A63 1.04856 0.00006 0.00000 -0.00951 -0.00961 1.03895 A64 1.73539 0.00016 0.00000 -0.01835 -0.01903 1.71636 A65 0.83092 -0.00004 0.00000 -0.01342 -0.01414 0.81678 A66 1.50550 -0.00018 0.00000 -0.00745 -0.00743 1.49807 D1 -0.02495 -0.00001 0.00000 0.01238 0.01241 -0.01254 D2 3.13407 0.00000 0.00000 0.01740 0.01748 -3.13164 D3 3.12052 0.00001 0.00000 0.00790 0.00788 3.12840 D4 -0.00364 0.00002 0.00000 0.01292 0.01294 0.00930 D5 0.00070 0.00000 0.00000 -0.00068 -0.00074 -0.00004 D6 -3.13704 0.00003 0.00000 -0.00398 -0.00405 -3.14109 D7 3.13856 -0.00002 0.00000 0.00363 0.00362 -3.14100 D8 0.00082 0.00001 0.00000 0.00032 0.00031 0.00113 D9 0.02121 0.00004 0.00000 -0.00770 -0.00767 0.01354 D10 2.98791 -0.00013 0.00000 -0.02531 -0.02525 2.96265 D11 1.67877 0.00014 0.00000 -0.05141 -0.05127 1.62750 D12 -3.13710 0.00002 0.00000 -0.01251 -0.01252 3.13356 D13 -0.17040 -0.00015 0.00000 -0.03012 -0.03011 -0.20051 D14 -1.47953 0.00013 0.00000 -0.05623 -0.05613 -1.53566 D15 0.00538 -0.00004 0.00000 -0.00779 -0.00788 -0.00249 D16 2.96678 -0.00005 0.00000 -0.01665 -0.01682 2.94997 D17 -2.96407 0.00011 0.00000 0.00801 0.00775 -2.95632 D18 -0.00268 0.00009 0.00000 -0.00085 -0.00119 -0.00386 D19 2.68575 0.00005 0.00000 0.02779 0.02756 2.71330 D20 -0.09585 -0.00001 0.00000 0.01240 0.01230 -0.08356 D21 -0.63429 -0.00004 0.00000 0.01134 0.01122 -0.62308 D22 2.86729 -0.00010 0.00000 -0.00405 -0.00404 2.86325 D23 2.34141 -0.00036 0.00000 0.02151 0.02123 2.36263 D24 -2.38156 -0.00001 0.00000 0.01301 0.01285 -2.36872 D25 -2.19512 0.00007 0.00000 0.01307 0.01293 -2.18219 D26 1.43665 0.00008 0.00000 0.03020 0.03004 1.46669 D27 -2.87331 -0.00015 0.00000 0.00339 0.00321 -2.87010 D28 2.44084 0.00033 0.00000 0.07410 0.07507 2.51591 D29 -0.40446 0.00008 0.00000 0.02192 0.02179 -0.38267 D30 -0.02920 0.00002 0.00000 0.01942 0.01950 -0.00970 D31 3.13168 -0.00002 0.00000 0.01574 0.01578 -3.13573 D32 -2.98735 -0.00003 0.00000 0.02839 0.02848 -2.95887 D33 0.17353 -0.00007 0.00000 0.02471 0.02476 0.19829 D34 -1.68735 0.00007 0.00000 -0.00145 -0.00151 -1.68886 D35 1.47353 0.00003 0.00000 -0.00513 -0.00524 1.46829 D36 -2.85666 -0.00015 0.00000 -0.01400 -0.01409 -2.87075 D37 0.65622 0.00006 0.00000 -0.00402 -0.00434 0.65188 D38 0.09845 -0.00019 0.00000 -0.02388 -0.02399 0.07445 D39 -2.67186 0.00002 0.00000 -0.01390 -0.01425 -2.68611 D40 2.87534 0.00001 0.00000 0.01025 0.01014 2.88548 D41 2.38305 0.00010 0.00000 0.01533 0.01520 2.39825 D42 -1.43188 0.00032 0.00000 0.00574 0.00576 -1.42612 D43 2.19885 0.00019 0.00000 0.01968 0.01951 2.21836 D44 -2.34014 -0.00016 0.00000 -0.00585 -0.00571 -2.34585 D45 -2.50317 0.00055 0.00000 0.07146 0.07083 -2.43235 D46 0.37082 0.00025 0.00000 0.01491 0.01490 0.38572 D47 0.02677 0.00000 0.00000 -0.01541 -0.01546 0.01130 D48 -3.11883 -0.00003 0.00000 -0.01196 -0.01202 -3.13085 D49 -3.13494 0.00004 0.00000 -0.01154 -0.01155 3.13669 D50 0.00265 0.00001 0.00000 -0.00810 -0.00811 -0.00547 D51 1.76761 -0.00028 0.00000 -0.04659 -0.04655 1.72106 D52 -1.70378 -0.00018 0.00000 -0.03316 -0.03317 -1.73695 D53 -1.82716 0.00018 0.00000 -0.00882 -0.00855 -1.83572 D54 -1.48905 0.00029 0.00000 0.00684 0.00685 -1.48220 D55 1.97102 0.00036 0.00000 -0.00432 -0.00432 1.96670 D56 1.48429 0.00027 0.00000 0.00254 0.00251 1.48680 D57 -1.98754 0.00022 0.00000 -0.00608 -0.00586 -1.99340 D58 -1.75978 -0.00032 0.00000 -0.05448 -0.05438 -1.81416 D59 1.72244 -0.00006 0.00000 -0.04706 -0.04722 1.67523 D60 0.03701 0.00011 0.00000 0.01167 0.01134 0.04835 D61 -0.92277 0.00002 0.00000 0.01435 0.01562 -0.90715 D62 -2.07437 0.00018 0.00000 -0.00084 -0.00082 -2.07519 D63 -0.03936 0.00038 0.00000 -0.01105 -0.01106 -0.05042 D64 1.82257 0.00001 0.00000 0.01721 0.01658 1.83915 Item Value Threshold Converged? Maximum Force 0.003381 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.195833 0.001800 NO RMS Displacement 0.024961 0.001200 NO Predicted change in Energy=-1.652526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.063409 0.720637 0.521121 2 6 0 1.994640 1.419950 0.067885 3 6 0 0.810024 0.748095 -0.448283 4 6 0 0.793898 -0.713374 -0.450156 5 6 0 1.968175 -1.404849 0.062819 6 6 0 3.049840 -0.725759 0.518493 7 1 0 -1.103316 1.103096 -1.425625 8 1 0 3.955657 1.220620 0.896512 9 1 0 1.992894 2.509765 0.054751 10 6 0 -0.352377 1.435074 -0.715009 11 6 0 -0.373950 -1.382534 -0.711727 12 1 0 1.947577 -2.494641 0.051495 13 1 0 3.932253 -1.243558 0.893095 14 1 0 -0.486962 -2.437224 -0.482125 15 16 0 -1.584329 -0.038356 0.739943 16 1 0 -0.453059 2.486430 -0.479029 17 1 0 -1.111661 -1.051172 -1.440248 18 8 0 -2.926266 -0.076092 0.261681 19 8 0 -1.118529 -0.076495 2.084405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355260 0.000000 3 C 2.453211 1.456412 0.000000 4 C 2.854899 2.502243 1.461559 0.000000 5 C 2.434599 2.824928 2.497541 1.456094 0.000000 6 C 1.446463 2.433221 2.850207 2.455139 1.356024 7 H 4.614942 3.453737 2.177634 2.801879 4.235483 8 H 1.089499 2.138210 3.453514 3.943420 3.396795 9 H 2.136464 1.089895 2.180758 3.475794 3.914700 10 C 3.702166 2.474195 1.376321 2.449474 3.749020 11 C 4.214105 3.751258 2.451688 1.371154 2.466976 12 H 3.435643 3.914909 3.472628 2.180720 1.090045 13 H 2.179751 3.395525 3.938818 3.454661 2.138451 14 H 4.856308 4.619378 3.439415 2.147856 2.718540 15 S 4.714386 3.922671 2.786272 2.743711 3.866017 16 H 4.060034 2.725386 2.148985 3.434310 4.614979 17 H 4.941406 4.246177 2.813224 2.173832 3.445242 18 O 6.048000 5.146943 3.891426 3.840893 5.075499 19 O 4.535184 3.999691 3.288430 3.238362 3.921616 6 7 8 9 10 6 C 0.000000 7 H 4.936903 0.000000 8 H 2.179861 5.567705 0.000000 9 H 3.435230 3.709009 2.494572 0.000000 10 C 4.214951 1.085861 4.604579 2.692172 0.000000 11 C 3.696909 2.687002 5.301730 4.619462 2.817693 12 H 2.135887 4.943030 4.306925 5.004612 4.617357 13 H 1.089538 6.019983 2.464292 4.307129 5.302747 14 H 4.054543 3.715367 5.917544 5.559732 3.881629 15 S 4.690106 2.494790 5.683395 4.445103 2.409479 16 H 4.856286 1.797913 4.788650 2.503628 1.082207 17 H 4.610928 2.154334 6.024882 4.955154 2.698871 18 O 6.016799 2.749661 7.031738 5.561260 3.140454 19 O 4.499881 3.702969 5.370378 4.526499 3.272392 11 12 13 14 15 11 C 0.000000 12 H 2.684917 0.000000 13 H 4.597624 2.492476 0.000000 14 H 1.085293 2.492996 4.779700 0.000000 15 S 2.319306 4.356795 5.648774 2.907273 0.000000 16 H 3.876763 5.554780 5.918319 4.923772 3.023279 17 H 1.088467 3.697004 5.560806 1.797050 2.449989 18 O 3.027974 5.444989 6.985767 3.475398 1.425115 19 O 3.174664 4.402404 5.318990 3.543867 1.423377 16 17 18 19 16 H 0.000000 17 H 3.724557 0.000000 18 O 3.637572 2.672103 0.000000 19 O 3.685463 3.656941 2.567145 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 -2.863817 0.655998 -0.490234 2 6 0 -1.839989 1.399425 -0.004621 3 6 0 -0.678274 0.779067 0.617239 4 6 0 -0.634229 -0.679981 0.690674 5 6 0 -1.759642 -1.420733 0.138462 6 6 0 -2.822662 -0.788020 -0.416935 7 1 0 1.161186 1.222046 1.695316 8 1 0 -3.739559 1.117829 -0.944982 9 1 0 -1.860026 2.488423 -0.044026 10 6 0 0.451189 1.503505 0.923449 11 6 0 0.527052 -1.309972 1.057554 12 1 0 -1.718882 -2.508063 0.203660 13 1 0 -3.669088 -1.342340 -0.821144 14 1 0 0.674815 -2.371503 0.886736 15 16 0 1.802102 -0.008835 -0.377879 16 1 0 0.546600 2.544602 0.643831 17 1 0 1.209959 -0.928441 1.814411 18 8 0 3.111036 0.005791 0.185531 19 8 0 1.424413 -0.120408 -1.745689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967975 0.7034655 0.6580230 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8724119540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.424549521222E-02 A.U. after 18 cycles Convg = 0.3562D-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 -0.000252571 0.000857956 -0.000319681 2 6 0.000302842 0.000395974 -0.000459804 3 6 -0.004743762 0.000287586 -0.000084645 4 6 0.005556632 0.003183500 0.001264248 5 6 0.001241754 -0.000443567 0.000419117 6 6 -0.000746733 -0.001169988 -0.000423822 7 1 0.000002270 0.000386342 0.000463424 8 1 0.000017068 0.000023820 0.000004039 9 1 -0.000175727 0.000041486 0.000354453 10 6 0.003164181 -0.002229146 0.000456227 11 6 -0.004321672 -0.002991130 -0.001764605 12 1 -0.000098219 -0.000039402 0.000183444 13 1 0.000022922 -0.000030049 -0.000057099 14 1 0.000431857 0.000265107 -0.000056818 15 16 -0.000040561 0.001362140 0.000133495 16 1 -0.000053921 0.000246601 0.000324872 17 1 0.000481201 -0.000717622 -0.000741364 18 8 -0.001115642 0.000410228 0.000024158 19 8 0.000328083 0.000160164 0.000280361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005556632 RMS 0.001464851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003912885 RMS 0.000501494 Search for a saddle point. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02587 0.00110 0.00263 0.00387 0.00692 Eigenvalues --- 0.00772 0.00919 0.01016 0.01152 0.01196 Eigenvalues --- 0.01429 0.01571 0.01850 0.01931 0.01949 Eigenvalues --- 0.02037 0.02274 0.02623 0.02648 0.02785 Eigenvalues --- 0.02922 0.03811 0.04576 0.05226 0.05785 Eigenvalues --- 0.06223 0.07679 0.09474 0.10024 0.10918 Eigenvalues --- 0.11274 0.11437 0.15233 0.18337 0.18554 Eigenvalues --- 0.19649 0.19687 0.21532 0.25736 0.26067 Eigenvalues --- 0.26749 0.28118 0.32016 0.35756 0.37486 Eigenvalues --- 0.38591 0.39620 0.49770 0.49948 0.54356 Eigenvalues --- 0.67391 Eigenvectors required to have negative eigenvalues: R21 R18 R24 D21 R23 1 0.32760 0.30779 0.24798 0.23693 0.23294 D37 D19 R25 R11 R29 1 -0.22477 0.21554 0.21539 0.20328 0.19443 RFO step: Lambda0=1.978370514D-07 Lambda=-4.22411384D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01879822 RMS(Int)= 0.00035917 Iteration 2 RMS(Cart)= 0.00024142 RMS(Int)= 0.00011954 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56107 -0.00019 0.00000 -0.00090 -0.00084 2.56023 R2 2.73342 0.00078 0.00000 0.00247 0.00252 2.73594 R3 2.05885 0.00003 0.00000 0.00007 0.00007 2.05893 R4 2.75222 0.00017 0.00000 0.00213 0.00214 2.75436 R5 2.05960 0.00004 0.00000 0.00005 0.00005 2.05965 R6 2.76195 -0.00026 0.00000 -0.00254 -0.00234 2.75961 R7 2.60087 -0.00296 0.00000 -0.00398 -0.00379 2.59708 R8 5.26529 -0.00080 0.00000 -0.02657 -0.02654 5.23875 R9 2.75162 0.00065 0.00000 0.00239 0.00234 2.75395 R10 2.59111 0.00391 0.00000 0.00634 0.00642 2.59753 R11 5.18486 0.00112 0.00000 0.03998 0.03990 5.22476 R12 2.56251 -0.00111 0.00000 -0.00210 -0.00211 2.56041 R13 2.05989 0.00004 0.00000 -0.00018 -0.00018 2.05971 R14 2.05893 0.00001 0.00000 0.00000 0.00000 2.05892 R15 2.05198 -0.00004 0.00000 -0.00053 -0.00046 2.05152 R16 4.71447 -0.00036 0.00000 -0.03200 -0.03214 4.68233 R17 5.19611 0.00021 0.00000 -0.05370 -0.05372 5.14238 R18 4.55326 -0.00018 0.00000 -0.06592 -0.06589 4.48737 R19 2.04508 0.00043 0.00000 0.00451 0.00449 2.04957 R20 2.05091 -0.00065 0.00000 -0.00125 -0.00126 2.04965 R21 4.38285 0.00030 0.00000 0.07484 0.07480 4.45765 R22 2.05691 -0.00017 0.00000 -0.00399 -0.00404 2.05287 R23 5.49395 0.00024 0.00000 0.09527 0.09530 5.58924 R24 6.69694 0.00026 0.00000 0.08708 0.08702 6.78395 R25 5.71317 -0.00009 0.00000 -0.08229 -0.08224 5.63093 R26 4.62981 0.00059 0.00000 0.04637 0.04625 4.67605 R27 2.69308 0.00076 0.00000 0.00153 0.00142 2.69450 R28 2.68979 0.00025 0.00000 0.00039 0.00046 2.69025 R29 6.96451 -0.00014 0.00000 -0.10514 -0.10521 6.85930 R30 5.04954 0.00040 0.00000 0.09660 0.09680 5.14634 A1 2.10362 0.00021 0.00000 0.00092 0.00097 2.10460 A2 2.12265 -0.00012 0.00000 0.00017 0.00014 2.12279 A3 2.05692 -0.00009 0.00000 -0.00109 -0.00112 2.05580 A4 2.11991 0.00023 0.00000 -0.00022 -0.00021 2.11970 A5 2.11912 -0.00009 0.00000 0.00020 0.00019 2.11931 A6 2.04396 -0.00013 0.00000 0.00009 0.00008 2.04404 A7 2.06089 -0.00085 0.00000 -0.00200 -0.00221 2.05868 A8 2.12396 -0.00020 0.00000 -0.00453 -0.00442 2.11954 A9 2.31588 -0.00007 0.00000 0.00356 0.00350 2.31938 A10 2.08236 0.00108 0.00000 0.00797 0.00805 2.09041 A11 2.05500 0.00092 0.00000 0.00339 0.00358 2.05858 A12 2.09167 -0.00097 0.00000 -0.00157 -0.00144 2.09023 A13 2.12038 0.00005 0.00000 -0.00049 -0.00084 2.11954 A14 2.29569 0.00024 0.00000 0.01693 0.01694 2.31262 A15 2.12217 -0.00038 0.00000 -0.00226 -0.00238 2.11979 A16 2.04415 0.00017 0.00000 -0.00004 0.00002 2.04417 A17 2.11676 0.00020 0.00000 0.00226 0.00232 2.11909 A18 2.10466 -0.00013 0.00000 -0.00001 -0.00003 2.10463 A19 2.05669 0.00009 0.00000 -0.00086 -0.00085 2.05584 A20 2.12183 0.00004 0.00000 0.00087 0.00088 2.12271 A21 1.75994 0.00029 0.00000 -0.01782 -0.01779 1.74214 A22 2.16313 0.00048 0.00000 0.00323 0.00305 2.16617 A23 2.11909 -0.00019 0.00000 -0.00212 -0.00204 2.11704 A24 1.95560 -0.00031 0.00000 -0.00547 -0.00549 1.95011 A25 2.12069 0.00000 0.00000 -0.00478 -0.00478 2.11591 A26 2.16081 -0.00038 0.00000 0.00352 0.00354 2.16435 A27 1.94644 0.00041 0.00000 0.00427 0.00424 1.95067 A28 1.07516 0.00006 0.00000 -0.01095 -0.01100 1.06417 A29 0.84329 -0.00038 0.00000 0.00501 0.00506 0.84835 A30 0.98627 0.00054 0.00000 -0.00155 -0.00165 0.98462 A31 1.29665 0.00035 0.00000 -0.01143 -0.01144 1.28521 A32 0.75362 -0.00045 0.00000 0.00848 0.00854 0.76216 A33 1.12785 0.00027 0.00000 -0.00014 -0.00013 1.12773 A34 2.30978 -0.00027 0.00000 -0.00323 -0.00346 2.30633 A35 1.70032 0.00012 0.00000 -0.00690 -0.00697 1.69335 A36 1.12511 -0.00011 0.00000 0.00370 0.00370 1.12881 A37 0.98284 -0.00044 0.00000 0.00144 0.00132 0.98416 A38 0.77773 0.00051 0.00000 -0.01125 -0.01116 0.76658 A39 1.27263 -0.00039 0.00000 0.00843 0.00838 1.28101 A40 0.85672 0.00051 0.00000 -0.00650 -0.00641 0.85030 A41 2.29711 0.00030 0.00000 0.01452 0.01425 2.31136 A42 1.69054 -0.00031 0.00000 -0.00294 -0.00298 1.68756 A43 1.18234 0.00012 0.00000 0.00518 0.00518 1.18752 A44 1.51063 0.00003 0.00000 -0.00248 -0.00239 1.50824 A45 0.63642 0.00001 0.00000 0.00949 0.00952 0.64594 A46 0.90141 0.00020 0.00000 0.01046 0.01055 0.91196 A47 2.44819 -0.00011 0.00000 -0.00471 -0.00478 2.44341 A48 1.27618 0.00012 0.00000 0.00299 0.00287 1.27905 A49 1.62859 -0.00007 0.00000 -0.00643 -0.00646 1.62213 A50 1.17755 0.00017 0.00000 0.00818 0.00818 1.18572 A51 1.87025 0.00017 0.00000 -0.01209 -0.01210 1.85815 A52 2.00361 -0.00013 0.00000 -0.00867 -0.00873 1.99488 A53 1.60716 0.00023 0.00000 0.01098 0.01093 1.61809 A54 1.84005 -0.00029 0.00000 0.02446 0.02440 1.86445 A55 1.98766 0.00002 0.00000 -0.00407 -0.00411 1.98355 A56 1.95881 0.00003 0.00000 0.00135 0.00137 1.96019 A57 0.66327 -0.00008 0.00000 -0.01199 -0.01191 0.65135 A58 1.76451 -0.00011 0.00000 0.03536 0.03514 1.79966 A59 1.48494 0.00023 0.00000 0.01735 0.01742 1.50236 A60 1.81229 0.00013 0.00000 -0.02052 -0.02061 1.79168 A61 2.44390 -0.00007 0.00000 -0.01058 -0.01059 2.43332 A62 2.24520 0.00010 0.00000 0.00081 0.00037 2.24556 A63 1.03895 0.00001 0.00000 0.01310 0.01304 1.05199 A64 1.71636 -0.00006 0.00000 0.01561 0.01535 1.73171 A65 0.81678 0.00015 0.00000 0.00776 0.00740 0.82418 A66 1.49807 0.00003 0.00000 0.00579 0.00574 1.50381 D1 -0.01254 -0.00004 0.00000 -0.00937 -0.00935 -0.02189 D2 -3.13164 -0.00011 0.00000 -0.01284 -0.01280 3.13875 D3 3.12840 0.00001 0.00000 -0.00548 -0.00550 3.12290 D4 0.00930 -0.00006 0.00000 -0.00896 -0.00895 0.00036 D5 -0.00004 0.00002 0.00000 0.00127 0.00124 0.00120 D6 -3.14109 0.00002 0.00000 0.00364 0.00360 -3.13749 D7 -3.14100 -0.00003 0.00000 -0.00247 -0.00247 3.13971 D8 0.00113 -0.00003 0.00000 -0.00011 -0.00011 0.00102 D9 0.01354 -0.00003 0.00000 0.00559 0.00561 0.01915 D10 2.96265 0.00022 0.00000 0.01507 0.01513 2.97779 D11 1.62750 0.00015 0.00000 0.04065 0.04070 1.66820 D12 3.13356 0.00003 0.00000 0.00893 0.00892 -3.14070 D13 -0.20051 0.00029 0.00000 0.01840 0.01844 -0.18206 D14 -1.53566 0.00022 0.00000 0.04399 0.04401 -1.49165 D15 -0.00249 0.00011 0.00000 0.00568 0.00564 0.00315 D16 2.94997 0.00016 0.00000 0.01334 0.01326 2.96322 D17 -2.95632 0.00000 0.00000 -0.00217 -0.00233 -2.95865 D18 -0.00386 0.00004 0.00000 0.00549 0.00529 0.00143 D19 2.71330 -0.00013 0.00000 -0.02642 -0.02656 2.68674 D20 -0.08356 -0.00002 0.00000 -0.00930 -0.00935 -0.09291 D21 -0.62308 -0.00008 0.00000 -0.01793 -0.01800 -0.64108 D22 2.86325 0.00003 0.00000 -0.00080 -0.00079 2.86246 D23 2.36263 -0.00006 0.00000 -0.01806 -0.01816 2.34447 D24 -2.36872 -0.00012 0.00000 -0.01224 -0.01230 -2.38102 D25 -2.18219 -0.00019 0.00000 -0.01288 -0.01292 -2.19512 D26 1.46669 -0.00045 0.00000 -0.02649 -0.02651 1.44017 D27 -2.87010 0.00001 0.00000 -0.00413 -0.00419 -2.87429 D28 2.51591 -0.00043 0.00000 -0.05215 -0.05186 2.46405 D29 -0.38267 -0.00025 0.00000 -0.01233 -0.01236 -0.39503 D30 -0.00970 -0.00013 0.00000 -0.01377 -0.01372 -0.02342 D31 -3.13573 -0.00010 0.00000 -0.01121 -0.01118 3.13627 D32 -2.95887 -0.00006 0.00000 -0.02144 -0.02141 -2.98028 D33 0.19829 -0.00003 0.00000 -0.01888 -0.01888 0.17941 D34 -1.68886 -0.00021 0.00000 0.00605 0.00603 -1.68283 D35 1.46829 -0.00018 0.00000 0.00861 0.00857 1.47686 D36 -2.87075 0.00015 0.00000 0.00769 0.00759 -2.86316 D37 0.65188 -0.00006 0.00000 -0.00315 -0.00332 0.64856 D38 0.07445 0.00029 0.00000 0.01606 0.01597 0.09042 D39 -2.68611 0.00008 0.00000 0.00523 0.00505 -2.68105 D40 2.88548 0.00008 0.00000 -0.00941 -0.00948 2.87600 D41 2.39825 0.00011 0.00000 -0.01284 -0.01290 2.38535 D42 -1.42612 -0.00020 0.00000 -0.00781 -0.00784 -1.43396 D43 2.21836 -0.00006 0.00000 -0.01716 -0.01727 2.20109 D44 -2.34585 0.00040 0.00000 0.00212 0.00217 -2.34368 D45 -2.43235 -0.00029 0.00000 -0.04142 -0.04176 -2.47411 D46 0.38572 -0.00003 0.00000 -0.00404 -0.00408 0.38164 D47 0.01130 0.00006 0.00000 0.01052 0.01049 0.02179 D48 -3.13085 0.00006 0.00000 0.00807 0.00804 -3.12282 D49 3.13669 0.00003 0.00000 0.00783 0.00782 -3.13867 D50 -0.00547 0.00003 0.00000 0.00538 0.00537 -0.00010 D51 1.72106 0.00019 0.00000 0.04009 0.04005 1.76112 D52 -1.73695 0.00009 0.00000 0.02478 0.02470 -1.71225 D53 -1.83572 0.00009 0.00000 0.00668 0.00702 -1.82870 D54 -1.48220 -0.00016 0.00000 -0.00230 -0.00228 -1.48448 D55 1.96670 -0.00020 0.00000 0.01144 0.01150 1.97820 D56 1.48680 -0.00045 0.00000 -0.00405 -0.00415 1.48265 D57 -1.99340 -0.00041 0.00000 0.00571 0.00569 -1.98771 D58 -1.81416 0.00035 0.00000 0.04256 0.04256 -1.77160 D59 1.67523 0.00023 0.00000 0.03443 0.03429 1.70952 D60 0.04835 -0.00046 0.00000 -0.00818 -0.00835 0.04000 D61 -0.90715 -0.00020 0.00000 -0.01097 -0.01044 -0.91759 D62 -2.07519 0.00003 0.00000 0.00493 0.00492 -2.07027 D63 -0.05042 -0.00015 0.00000 0.00958 0.00952 -0.04090 D64 1.83915 -0.00023 0.00000 -0.01016 -0.01056 1.82859 Item Value Threshold Converged? Maximum Force 0.003913 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.137036 0.001800 NO RMS Displacement 0.018837 0.001200 NO Predicted change in Energy=-2.295139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.063846 0.720873 0.514267 2 6 0 1.984766 1.414356 0.078160 3 6 0 0.801405 0.735796 -0.435307 4 6 0 0.799791 -0.724494 -0.444921 5 6 0 1.979921 -1.412168 0.063219 6 6 0 3.061121 -0.726905 0.507289 7 1 0 -1.103329 1.103867 -1.423879 8 1 0 3.956531 1.225374 0.882618 9 1 0 1.970969 2.504189 0.079821 10 6 0 -0.360251 1.421245 -0.698848 11 6 0 -0.363317 -1.403728 -0.719181 12 1 0 1.962256 -2.501942 0.054526 13 1 0 3.951498 -1.238337 0.871644 14 1 0 -0.466515 -2.458420 -0.488119 15 16 0 -1.599159 -0.013442 0.731386 16 1 0 -0.461956 2.472831 -0.453598 17 1 0 -1.100798 -1.076702 -1.446703 18 8 0 -2.941176 -0.003576 0.249735 19 8 0 -1.137686 -0.039204 2.077889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354814 0.000000 3 C 2.453681 1.457543 0.000000 4 C 2.852205 2.500491 1.460323 0.000000 5 C 2.434789 2.826567 2.500236 1.457329 0.000000 6 C 1.447797 2.434684 2.852069 2.453635 1.354909 7 H 4.611772 3.448021 2.177329 2.814805 4.248331 8 H 1.089537 2.137925 3.454190 3.940730 3.396326 9 H 2.136197 1.089922 2.181845 3.474393 3.916402 10 C 3.699542 2.470403 1.374314 2.452421 3.753049 11 C 4.216725 3.753777 2.452494 1.374554 2.470422 12 H 3.436771 3.916434 3.474257 2.181765 1.089952 13 H 2.180401 3.396238 3.940610 3.454075 2.137962 14 H 4.855525 4.618207 3.437067 2.147532 2.717290 15 S 4.725461 3.912778 2.772227 2.764825 3.900346 16 H 4.054306 2.718379 2.147954 3.437290 4.617692 17 H 4.941755 4.248680 2.815396 2.177121 3.447206 18 O 6.054345 5.128828 3.875935 3.872610 5.122120 19 O 4.547032 3.982644 3.267545 3.253922 3.957701 6 7 8 9 10 6 C 0.000000 7 H 4.942042 0.000000 8 H 2.180372 5.562092 0.000000 9 H 3.436732 3.697745 2.494455 0.000000 10 C 4.216053 1.085616 4.601522 2.685829 0.000000 11 C 3.699878 2.707813 5.304623 4.621592 2.825048 12 H 2.136178 4.958362 4.307639 5.006202 4.620932 13 H 1.089536 6.025497 2.463741 4.307665 5.303866 14 H 4.053788 3.737789 5.917144 5.558000 3.886836 15 S 4.719901 2.477780 5.694140 4.416879 2.374614 16 H 4.855274 1.796347 4.781699 2.490912 1.084585 17 H 4.611075 2.180690 6.025103 4.958711 2.710616 18 O 6.051207 2.721231 7.034858 5.517873 3.096950 19 O 4.535383 3.683771 5.383203 4.486073 3.232272 11 12 13 14 15 11 C 0.000000 12 H 2.685701 0.000000 13 H 4.601707 2.494285 0.000000 14 H 1.084626 2.489034 4.780836 0.000000 15 S 2.358887 4.397096 5.685933 2.957701 0.000000 16 H 3.886897 5.557280 5.916723 4.931373 2.979760 17 H 1.086330 3.696931 5.561165 1.797315 2.474461 18 O 3.089431 5.506686 7.029961 3.562953 1.425866 19 O 3.207051 4.446203 5.365886 3.589913 1.423619 16 17 18 19 16 H 0.000000 17 H 3.740797 0.000000 18 O 3.574045 2.723324 0.000000 19 O 3.629787 3.674305 2.568266 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 -2.858342 0.711345 -0.456979 2 6 0 -1.811591 1.412609 0.041080 3 6 0 -0.660823 0.742917 0.634105 4 6 0 -0.654651 -0.717233 0.655667 5 6 0 -1.797695 -1.413666 0.079262 6 6 0 -2.850939 -0.736310 -0.438079 7 1 0 1.175986 1.126481 1.738538 8 1 0 -3.727620 1.209307 -0.885325 9 1 0 -1.801576 2.502442 0.031442 10 6 0 0.479322 1.435121 0.965257 11 6 0 0.491095 -1.389568 1.008696 12 1 0 -1.776759 -2.503258 0.097914 13 1 0 -3.714568 -1.254201 -0.854037 14 1 0 0.612489 -2.445622 0.793226 15 16 0 1.811611 -0.005768 -0.371767 16 1 0 0.592668 2.485144 0.718420 17 1 0 1.179734 -1.053833 1.778872 18 8 0 3.120296 0.013330 0.193983 19 8 0 1.436655 -0.044013 -1.744587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041786 0.7001106 0.6539493 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6447760198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.401498315563E-02 A.U. after 16 cycles Convg = 0.4565D-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 0.000050950 0.000007222 -0.000023910 2 6 -0.000301484 0.000121184 -0.000140227 3 6 -0.000212071 -0.000238868 0.000223121 4 6 0.000298484 0.000436893 0.000300047 5 6 -0.000225505 -0.000121990 -0.000165619 6 6 0.000028636 -0.000029228 -0.000053502 7 1 -0.000121108 0.000035670 -0.000099429 8 1 0.000003716 0.000006236 -0.000003531 9 1 -0.000055321 -0.000003111 0.000097497 10 6 0.000343280 0.000124680 0.000093949 11 6 -0.000070420 -0.000362013 -0.000196227 12 1 -0.000051476 0.000004705 0.000089193 13 1 0.000001450 -0.000004208 -0.000003289 14 1 0.000084848 0.000308384 -0.000000854 15 16 0.000046780 0.000234862 -0.000369227 16 1 0.000121265 -0.000414015 0.000061069 17 1 0.000026431 -0.000120819 -0.000059385 18 8 -0.000061524 -0.000057691 0.000213808 19 8 0.000093069 0.000072107 0.000036517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436893 RMS 0.000172010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000293059 RMS 0.000062466 Search for a saddle point. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02521 0.00059 0.00153 0.00375 0.00689 Eigenvalues --- 0.00797 0.00888 0.00996 0.01167 0.01196 Eigenvalues --- 0.01422 0.01567 0.01850 0.01922 0.01945 Eigenvalues --- 0.02036 0.02275 0.02624 0.02646 0.02810 Eigenvalues --- 0.02907 0.03798 0.04585 0.05245 0.05814 Eigenvalues --- 0.06194 0.07691 0.09473 0.10140 0.10918 Eigenvalues --- 0.11274 0.11438 0.15231 0.18340 0.18603 Eigenvalues --- 0.19672 0.19717 0.21538 0.25731 0.26068 Eigenvalues --- 0.26748 0.28117 0.32044 0.36293 0.37558 Eigenvalues --- 0.38660 0.39699 0.49794 0.49984 0.54373 Eigenvalues --- 0.67388 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R23 R24 1 0.32548 0.31458 0.24436 0.22482 0.22343 D19 R25 D37 R29 R11 1 0.22248 0.22085 -0.21956 0.20584 0.20238 RFO step: Lambda0=2.034726713D-07 Lambda=-3.41027800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01202989 RMS(Int)= 0.00022220 Iteration 2 RMS(Cart)= 0.00018047 RMS(Int)= 0.00009784 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56023 0.00005 0.00000 -0.00085 -0.00083 2.55940 R2 2.73594 0.00002 0.00000 0.00095 0.00101 2.73694 R3 2.05893 0.00000 0.00000 0.00001 0.00001 2.05894 R4 2.75436 -0.00021 0.00000 0.00103 0.00100 2.75536 R5 2.05965 0.00000 0.00000 0.00021 0.00021 2.05986 R6 2.75961 -0.00008 0.00000 0.00000 0.00003 2.75964 R7 2.59708 -0.00029 0.00000 -0.00393 -0.00387 2.59321 R8 5.23875 -0.00019 0.00000 -0.00920 -0.00924 5.22951 R9 2.75395 -0.00019 0.00000 0.00121 0.00118 2.75514 R10 2.59753 0.00009 0.00000 0.00283 0.00295 2.60048 R11 5.22476 -0.00008 0.00000 0.01136 0.01132 5.23608 R12 2.56041 0.00000 0.00000 -0.00183 -0.00180 2.55861 R13 2.05971 0.00000 0.00000 -0.00006 -0.00006 2.05965 R14 2.05892 0.00000 0.00000 0.00006 0.00006 2.05899 R15 2.05152 0.00014 0.00000 0.00095 0.00095 2.05246 R16 4.68233 0.00000 0.00000 0.01911 0.01913 4.70146 R17 5.14238 0.00007 0.00000 0.07993 0.07991 5.22229 R18 4.48737 -0.00002 0.00000 -0.00796 -0.00793 4.47944 R19 2.04957 -0.00021 0.00000 -0.00047 -0.00040 2.04916 R20 2.04965 -0.00022 0.00000 -0.00050 -0.00042 2.04922 R21 4.45765 0.00005 0.00000 0.01986 0.01976 4.47741 R22 2.05287 0.00000 0.00000 -0.00026 -0.00025 2.05261 R23 5.58924 -0.00006 0.00000 0.02529 0.02527 5.61451 R24 6.78395 0.00001 0.00000 0.06748 0.06740 6.85135 R25 5.63093 -0.00012 0.00000 -0.02781 -0.02773 5.60320 R26 4.67605 0.00006 0.00000 0.00446 0.00427 4.68032 R27 2.69450 -0.00005 0.00000 -0.00128 -0.00128 2.69321 R28 2.69025 0.00010 0.00000 -0.00079 -0.00059 2.68966 R29 6.85930 -0.00011 0.00000 -0.09226 -0.09243 6.76687 R30 5.14634 0.00008 0.00000 -0.01210 -0.01181 5.13453 A1 2.10460 -0.00003 0.00000 0.00017 0.00019 2.10478 A2 2.12279 0.00001 0.00000 0.00017 0.00016 2.12295 A3 2.05580 0.00002 0.00000 -0.00034 -0.00035 2.05545 A4 2.11970 0.00001 0.00000 0.00116 0.00109 2.12079 A5 2.11931 0.00001 0.00000 -0.00040 -0.00037 2.11894 A6 2.04404 -0.00002 0.00000 -0.00071 -0.00067 2.04336 A7 2.05868 0.00000 0.00000 -0.00248 -0.00244 2.05624 A8 2.11954 -0.00009 0.00000 0.00140 0.00137 2.12091 A9 2.31938 -0.00005 0.00000 -0.00643 -0.00641 2.31298 A10 2.09041 0.00009 0.00000 0.00155 0.00155 2.09196 A11 2.05858 0.00007 0.00000 0.00178 0.00180 2.06039 A12 2.09023 0.00000 0.00000 -0.00031 -0.00035 2.08988 A13 2.11954 -0.00007 0.00000 -0.00170 -0.00169 2.11785 A14 2.31262 -0.00002 0.00000 0.00333 0.00335 2.31598 A15 2.11979 -0.00002 0.00000 -0.00053 -0.00059 2.11920 A16 2.04417 -0.00001 0.00000 -0.00044 -0.00041 2.04376 A17 2.11909 0.00002 0.00000 0.00098 0.00101 2.12009 A18 2.10463 -0.00004 0.00000 -0.00029 -0.00026 2.10437 A19 2.05584 0.00002 0.00000 -0.00039 -0.00040 2.05544 A20 2.12271 0.00002 0.00000 0.00067 0.00066 2.12337 A21 1.74214 -0.00002 0.00000 -0.01448 -0.01471 1.72744 A22 2.16617 0.00004 0.00000 -0.00307 -0.00298 2.16319 A23 2.11704 -0.00005 0.00000 0.00063 0.00061 2.11765 A24 1.95011 0.00001 0.00000 0.00229 0.00223 1.95234 A25 2.11591 0.00000 0.00000 -0.00247 -0.00246 2.11345 A26 2.16435 0.00000 0.00000 0.00249 0.00251 2.16687 A27 1.95067 0.00001 0.00000 0.00227 0.00223 1.95291 A28 1.06417 0.00003 0.00000 -0.01215 -0.01214 1.05203 A29 0.84835 0.00000 0.00000 -0.00155 -0.00153 0.84682 A30 0.98462 0.00003 0.00000 0.00019 0.00021 0.98483 A31 1.28521 -0.00002 0.00000 -0.00277 -0.00273 1.28248 A32 0.76216 -0.00008 0.00000 0.00240 0.00241 0.76457 A33 1.12773 0.00003 0.00000 0.00194 0.00198 1.12971 A34 2.30633 0.00004 0.00000 0.02262 0.02242 2.32875 A35 1.69335 0.00000 0.00000 -0.01744 -0.01729 1.67606 A36 1.12881 0.00001 0.00000 -0.00446 -0.00440 1.12441 A37 0.98416 -0.00003 0.00000 -0.00125 -0.00124 0.98293 A38 0.76658 -0.00001 0.00000 -0.00308 -0.00303 0.76355 A39 1.28101 -0.00007 0.00000 0.00206 0.00207 1.28308 A40 0.85030 0.00002 0.00000 -0.00049 -0.00045 0.84986 A41 2.31136 0.00004 0.00000 -0.00354 -0.00387 2.30750 A42 1.68756 -0.00002 0.00000 -0.00009 0.00006 1.68762 A43 1.18752 0.00001 0.00000 -0.00418 -0.00408 1.18344 A44 1.50824 -0.00002 0.00000 -0.00582 -0.00571 1.50253 A45 0.64594 0.00000 0.00000 0.00374 0.00366 0.64959 A46 0.91196 0.00003 0.00000 -0.00143 -0.00130 0.91066 A47 2.44341 0.00000 0.00000 -0.02646 -0.02644 2.41697 A48 1.27905 0.00000 0.00000 -0.00133 -0.00131 1.27774 A49 1.62213 -0.00004 0.00000 -0.00383 -0.00379 1.61834 A50 1.18572 0.00003 0.00000 0.00066 0.00071 1.18643 A51 1.85815 0.00008 0.00000 0.02916 0.02917 1.88732 A52 1.99488 -0.00003 0.00000 -0.02527 -0.02518 1.96970 A53 1.61809 -0.00003 0.00000 0.00238 0.00239 1.62048 A54 1.86445 0.00001 0.00000 -0.01354 -0.01350 1.85095 A55 1.98355 0.00000 0.00000 0.01248 0.01250 1.99605 A56 1.96019 -0.00007 0.00000 -0.00018 -0.00015 1.96004 A57 0.65135 -0.00003 0.00000 -0.00263 -0.00262 0.64873 A58 1.79966 0.00002 0.00000 -0.02214 -0.02201 1.77765 A59 1.50236 0.00000 0.00000 0.00428 0.00430 1.50666 A60 1.79168 0.00010 0.00000 0.03382 0.03384 1.82552 A61 2.43332 -0.00001 0.00000 0.01253 0.01235 2.44566 A62 2.24556 -0.00004 0.00000 -0.00116 -0.00111 2.24446 A63 1.05199 0.00003 0.00000 0.01740 0.01738 1.06937 A64 1.73171 -0.00003 0.00000 0.00097 0.00074 1.73245 A65 0.82418 0.00002 0.00000 -0.00481 -0.00488 0.81930 A66 1.50381 -0.00006 0.00000 0.00299 0.00292 1.50673 D1 -0.02189 -0.00002 0.00000 -0.00507 -0.00506 -0.02695 D2 3.13875 -0.00003 0.00000 -0.00851 -0.00850 3.13025 D3 3.12290 -0.00001 0.00000 -0.00312 -0.00312 3.11979 D4 0.00036 -0.00002 0.00000 -0.00656 -0.00656 -0.00620 D5 0.00120 -0.00001 0.00000 -0.00210 -0.00211 -0.00091 D6 -3.13749 0.00002 0.00000 -0.00084 -0.00085 -3.13834 D7 3.13971 -0.00002 0.00000 -0.00398 -0.00398 3.13574 D8 0.00102 0.00000 0.00000 -0.00271 -0.00271 -0.00169 D9 0.01915 0.00003 0.00000 0.00838 0.00837 0.02752 D10 2.97779 0.00004 0.00000 0.01149 0.01151 2.98930 D11 1.66820 0.00005 0.00000 0.01287 0.01290 1.68110 D12 -3.14070 0.00004 0.00000 0.01169 0.01167 -3.12903 D13 -0.18206 0.00005 0.00000 0.01479 0.01481 -0.16725 D14 -1.49165 0.00006 0.00000 0.01618 0.01620 -1.47545 D15 0.00315 -0.00001 0.00000 -0.00481 -0.00481 -0.00167 D16 2.96322 -0.00001 0.00000 -0.00641 -0.00640 2.95683 D17 -2.95865 0.00000 0.00000 -0.00785 -0.00789 -2.96654 D18 0.00143 0.00000 0.00000 -0.00945 -0.00947 -0.00805 D19 2.68674 0.00004 0.00000 -0.00802 -0.00802 2.67872 D20 -0.09291 0.00002 0.00000 -0.00797 -0.00796 -0.10087 D21 -0.64108 0.00005 0.00000 -0.00528 -0.00522 -0.64630 D22 2.86246 0.00003 0.00000 -0.00522 -0.00517 2.85729 D23 2.34447 -0.00004 0.00000 0.00549 0.00533 2.34981 D24 -2.38102 -0.00004 0.00000 0.00013 0.00009 -2.38093 D25 -2.19512 -0.00005 0.00000 0.00062 0.00057 -2.19455 D26 1.44017 -0.00007 0.00000 -0.00031 -0.00031 1.43986 D27 -2.87429 -0.00003 0.00000 0.00223 0.00220 -2.87210 D28 2.46405 -0.00005 0.00000 0.03900 0.03955 2.50360 D29 -0.39503 -0.00005 0.00000 0.02692 0.02693 -0.36810 D30 -0.02342 -0.00002 0.00000 -0.00199 -0.00197 -0.02538 D31 3.13627 -0.00004 0.00000 -0.00256 -0.00255 3.13372 D32 -2.98028 -0.00003 0.00000 -0.00052 -0.00051 -2.98080 D33 0.17941 -0.00004 0.00000 -0.00110 -0.00110 0.17831 D34 -1.68283 -0.00003 0.00000 0.00488 0.00487 -1.67796 D35 1.47686 -0.00004 0.00000 0.00430 0.00428 1.48114 D36 -2.86316 0.00002 0.00000 0.00475 0.00471 -2.85845 D37 0.64856 -0.00003 0.00000 -0.00352 -0.00362 0.64494 D38 0.09042 0.00003 0.00000 0.00347 0.00345 0.09387 D39 -2.68105 -0.00002 0.00000 -0.00480 -0.00488 -2.68593 D40 2.87600 0.00005 0.00000 0.00121 0.00113 2.87713 D41 2.38535 0.00002 0.00000 0.00026 0.00027 2.38562 D42 -1.43396 0.00003 0.00000 0.00003 0.00002 -1.43394 D43 2.20109 0.00002 0.00000 -0.00164 -0.00161 2.19948 D44 -2.34368 0.00008 0.00000 0.00265 0.00268 -2.34100 D45 -2.47411 0.00008 0.00000 0.04784 0.04767 -2.42644 D46 0.38164 0.00004 0.00000 0.03065 0.03064 0.41228 D47 0.02179 0.00003 0.00000 0.00557 0.00556 0.02735 D48 -3.12282 0.00000 0.00000 0.00426 0.00425 -3.11857 D49 -3.13867 0.00004 0.00000 0.00616 0.00616 -3.13252 D50 -0.00010 0.00002 0.00000 0.00485 0.00484 0.00475 D51 1.76112 -0.00007 0.00000 -0.00412 -0.00413 1.75698 D52 -1.71225 -0.00006 0.00000 -0.00435 -0.00436 -1.71661 D53 -1.82870 0.00005 0.00000 -0.00208 -0.00232 -1.83102 D54 -1.48448 0.00004 0.00000 0.01286 0.01276 -1.47173 D55 1.97820 0.00001 0.00000 0.01391 0.01377 1.99197 D56 1.48265 -0.00008 0.00000 -0.00367 -0.00356 1.47909 D57 -1.98771 -0.00003 0.00000 0.00386 0.00404 -1.98367 D58 -1.77160 0.00009 0.00000 -0.00630 -0.00610 -1.77771 D59 1.70952 0.00004 0.00000 -0.01297 -0.01287 1.69665 D60 0.04000 -0.00008 0.00000 -0.00140 -0.00142 0.03859 D61 -0.91759 -0.00002 0.00000 0.00237 0.00275 -0.91485 D62 -2.07027 0.00010 0.00000 0.00456 0.00485 -2.06542 D63 -0.04090 0.00007 0.00000 -0.00207 -0.00209 -0.04299 D64 1.82859 -0.00002 0.00000 0.00222 0.00227 1.83086 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.107137 0.001800 NO RMS Displacement 0.012033 0.001200 NO Predicted change in Energy=-1.765715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061953 0.718022 0.517659 2 6 0 1.980970 1.411728 0.088025 3 6 0 0.799361 0.735266 -0.433685 4 6 0 0.800663 -0.725006 -0.447563 5 6 0 1.981652 -1.414413 0.058023 6 6 0 3.062470 -0.730219 0.501766 7 1 0 -1.092461 1.104505 -1.439574 8 1 0 3.953678 1.221910 0.889180 9 1 0 1.962294 2.501484 0.103968 10 6 0 -0.358818 1.420069 -0.703478 11 6 0 -0.363120 -1.406137 -0.722082 12 1 0 1.962971 -2.504121 0.047468 13 1 0 3.955200 -1.241493 0.860647 14 1 0 -0.463160 -2.460484 -0.489114 15 16 0 -1.600769 -0.001547 0.730206 16 1 0 -0.465168 2.469396 -0.451562 17 1 0 -1.105427 -1.078719 -1.444301 18 8 0 -2.946292 -0.038119 0.261822 19 8 0 -1.128080 0.017491 2.072592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354377 0.000000 3 C 2.454521 1.458075 0.000000 4 C 2.850863 2.499123 1.460338 0.000000 5 C 2.434255 2.826301 2.502141 1.457956 0.000000 6 C 1.448329 2.434905 2.853835 2.452963 1.353956 7 H 4.608609 3.445855 2.174199 2.813381 4.247106 8 H 1.089543 2.137629 3.454925 3.939400 3.395572 9 H 2.135679 1.090032 2.181974 3.473300 3.916214 10 C 3.699421 2.470051 1.372268 2.451781 3.753927 11 C 4.216650 3.753851 2.453598 1.376114 2.471151 12 H 3.436721 3.916101 3.475503 2.182032 1.089919 13 H 2.180649 3.396191 3.942358 3.453879 2.137521 14 H 4.852104 4.615289 3.436546 2.147291 2.714908 15 S 4.722703 3.903665 2.767338 2.770813 3.909189 16 H 4.055525 2.719082 2.146290 3.436066 4.618504 17 H 4.944150 4.251611 2.817819 2.179857 3.449598 18 O 6.061041 5.139083 3.887386 3.874882 5.120581 19 O 4.523818 3.943171 3.242168 3.259222 3.972312 6 7 8 9 10 6 C 0.000000 7 H 4.939480 0.000000 8 H 2.180631 5.558812 0.000000 9 H 3.436937 3.696701 2.493888 0.000000 10 C 4.216819 1.086117 4.601461 2.684956 0.000000 11 C 3.699910 2.711099 5.304483 4.621624 2.826270 12 H 2.135887 4.956726 4.307517 5.005923 4.621026 13 H 1.089570 6.022757 2.463569 4.307448 5.304823 14 H 4.050398 3.742798 5.913390 5.554790 3.887869 15 S 4.725351 2.487906 5.689815 4.399177 2.370419 16 H 4.857016 1.797941 4.783305 2.490424 1.084371 17 H 4.613024 2.183268 6.027651 4.962449 2.711122 18 O 6.053247 2.763518 7.042077 5.528899 3.123002 19 O 4.537320 3.676707 5.354937 4.426749 3.203990 11 12 13 14 15 11 C 0.000000 12 H 2.684860 0.000000 13 H 4.602176 2.494888 0.000000 14 H 1.084403 2.485143 4.778043 0.000000 15 S 2.369343 4.407862 5.694143 2.971072 0.000000 16 H 3.886304 5.557046 5.918804 4.930024 2.965085 17 H 1.086197 3.697595 5.563203 1.798378 2.476721 18 O 3.084205 5.497998 7.031166 3.549325 1.425186 19 O 3.228325 4.473729 5.375275 3.625578 1.423305 16 17 18 19 16 H 0.000000 17 H 3.739597 0.000000 18 O 3.598963 2.717074 0.000000 19 O 3.580872 3.683847 2.566686 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 -2.854957 0.725284 -0.437040 2 6 0 -1.804713 1.408431 0.077387 3 6 0 -0.657468 0.719579 0.656432 4 6 0 -0.657057 -0.740593 0.634340 5 6 0 -1.802283 -1.417593 0.037883 6 6 0 -2.853913 -0.722910 -0.456777 7 1 0 1.165909 1.064342 1.789382 8 1 0 -3.722149 1.237977 -0.852045 9 1 0 -1.786996 2.498252 0.089426 10 6 0 0.479994 1.397776 1.016082 11 6 0 0.488124 -1.428030 0.965522 12 1 0 -1.782377 -2.507226 0.022845 13 1 0 -3.721108 -1.225382 -0.884161 14 1 0 0.604646 -2.476302 0.713572 15 16 0 1.813114 0.012145 -0.370174 16 1 0 0.600284 2.453010 0.797282 17 1 0 1.182425 -1.118334 1.741317 18 8 0 3.126196 -0.035663 0.181809 19 8 0 1.426702 0.064123 -1.739035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051533 0.7002137 0.6538026 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6467857553 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.403966913694E-02 A.U. after 17 cycles Convg = 0.7153D-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 0.000274155 -0.000287247 0.000080667 2 6 -0.000745252 0.000470890 0.000028771 3 6 0.002265808 -0.001246153 0.000440244 4 6 -0.002026908 -0.001040884 -0.000012140 5 6 -0.001165283 -0.000281211 -0.000554056 6 6 0.000740950 0.000543499 0.000202124 7 1 -0.000288129 -0.000004126 0.000333566 8 1 -0.000005097 0.000000673 0.000010097 9 1 0.000023783 -0.000005964 -0.000110731 10 6 -0.001592285 0.001087912 -0.000548081 11 6 0.002181204 0.000788589 0.000362742 12 1 0.000002069 -0.000005711 -0.000021084 13 1 -0.000014062 0.000002065 0.000057548 14 1 -0.000069001 0.000281122 -0.000155633 15 16 0.000235961 -0.000281189 -0.000379601 16 1 0.000165377 -0.000137322 -0.000191080 17 1 0.000202790 -0.000156218 0.000152365 18 8 -0.000436525 0.000390817 -0.000198299 19 8 0.000250445 -0.000119542 0.000502582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265808 RMS 0.000683850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001822591 RMS 0.000241332 Search for a saddle point. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 27 28 29 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02513 0.00067 0.00329 0.00350 0.00683 Eigenvalues --- 0.00779 0.00871 0.00986 0.01171 0.01204 Eigenvalues --- 0.01415 0.01559 0.01868 0.01918 0.01950 Eigenvalues --- 0.02038 0.02277 0.02626 0.02645 0.02817 Eigenvalues --- 0.02916 0.03797 0.04584 0.05249 0.05839 Eigenvalues --- 0.06197 0.07709 0.09475 0.10205 0.10918 Eigenvalues --- 0.11275 0.11439 0.15229 0.18343 0.18619 Eigenvalues --- 0.19676 0.19723 0.21548 0.25729 0.26068 Eigenvalues --- 0.26749 0.28117 0.32043 0.36630 0.37642 Eigenvalues --- 0.38727 0.39725 0.49792 0.50031 0.54390 Eigenvalues --- 0.67388 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R24 R23 1 0.32609 0.31297 0.24417 0.23484 0.23021 D19 D37 R25 R11 R29 1 0.22319 -0.22113 0.21900 0.20154 0.19755 RFO step: Lambda0=1.621274932D-07 Lambda=-8.42521660D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871105 RMS(Int)= 0.00011730 Iteration 2 RMS(Cart)= 0.00008765 RMS(Int)= 0.00004902 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55940 0.00028 0.00000 0.00204 0.00205 2.56145 R2 2.73694 -0.00015 0.00000 -0.00101 -0.00099 2.73596 R3 2.05894 0.00000 0.00000 -0.00005 -0.00005 2.05888 R4 2.75536 -0.00025 0.00000 -0.00301 -0.00303 2.75234 R5 2.05986 -0.00001 0.00000 -0.00035 -0.00035 2.05951 R6 2.75964 0.00010 0.00000 0.00068 0.00071 2.76035 R7 2.59321 0.00139 0.00000 0.00731 0.00735 2.60056 R8 5.22951 0.00012 0.00000 -0.00966 -0.00966 5.21985 R9 2.75514 -0.00048 0.00000 -0.00125 -0.00126 2.75388 R10 2.60048 -0.00182 0.00000 -0.00752 -0.00749 2.59299 R11 5.23608 -0.00041 0.00000 -0.00363 -0.00362 5.23246 R12 2.55861 0.00090 0.00000 0.00318 0.00319 2.56180 R13 2.05965 0.00001 0.00000 -0.00004 -0.00004 2.05961 R14 2.05899 0.00001 0.00000 -0.00009 -0.00009 2.05890 R15 2.05246 -0.00011 0.00000 0.00033 0.00033 2.05280 R16 4.70146 0.00000 0.00000 -0.01583 -0.01595 4.68551 R17 5.22229 -0.00028 0.00000 -0.03747 -0.03735 5.18495 R18 4.47944 -0.00004 0.00000 -0.02764 -0.02769 4.45176 R19 2.04916 -0.00028 0.00000 -0.00089 -0.00090 2.04827 R20 2.04922 -0.00014 0.00000 -0.00013 -0.00013 2.04909 R21 4.47741 0.00008 0.00000 0.02065 0.02064 4.49805 R22 2.05261 0.00000 0.00000 -0.00126 -0.00127 2.05134 R23 5.61451 -0.00013 0.00000 0.02724 0.02726 5.64177 R24 6.85135 0.00005 0.00000 0.01307 0.01304 6.86439 R25 5.60320 0.00000 0.00000 -0.02840 -0.02841 5.57479 R26 4.68032 -0.00015 0.00000 0.00704 0.00700 4.68732 R27 2.69321 0.00040 0.00000 0.00093 0.00091 2.69412 R28 2.68966 0.00037 0.00000 0.00115 0.00119 2.69084 R29 6.76687 0.00020 0.00000 -0.01669 -0.01669 6.75018 R30 5.13453 0.00036 0.00000 0.04897 0.04898 5.18351 A1 2.10478 -0.00011 0.00000 -0.00017 -0.00016 2.10462 A2 2.12295 0.00005 0.00000 -0.00039 -0.00039 2.12255 A3 2.05545 0.00005 0.00000 0.00057 0.00056 2.05601 A4 2.12079 -0.00008 0.00000 -0.00277 -0.00280 2.11799 A5 2.11894 0.00006 0.00000 0.00079 0.00081 2.11974 A6 2.04336 0.00002 0.00000 0.00192 0.00193 2.04530 A7 2.05624 0.00037 0.00000 0.00544 0.00546 2.06170 A8 2.12091 -0.00009 0.00000 -0.00216 -0.00219 2.11872 A9 2.31298 -0.00001 0.00000 -0.00147 -0.00150 2.31148 A10 2.09196 -0.00030 0.00000 -0.00413 -0.00413 2.08783 A11 2.06039 -0.00022 0.00000 -0.00361 -0.00361 2.05678 A12 2.08988 0.00035 0.00000 0.00284 0.00284 2.09272 A13 2.11785 -0.00012 0.00000 0.00170 0.00169 2.11954 A14 2.31598 -0.00006 0.00000 -0.00090 -0.00093 2.31505 A15 2.11920 0.00007 0.00000 0.00043 0.00041 2.11960 A16 2.04376 -0.00004 0.00000 0.00080 0.00081 2.04457 A17 2.12009 -0.00003 0.00000 -0.00121 -0.00120 2.11889 A18 2.10437 -0.00004 0.00000 0.00085 0.00086 2.10522 A19 2.05544 0.00001 0.00000 0.00034 0.00034 2.05578 A20 2.12337 0.00003 0.00000 -0.00119 -0.00120 2.12217 A21 1.72744 0.00006 0.00000 -0.00858 -0.00872 1.71871 A22 2.16319 -0.00014 0.00000 0.00110 0.00111 2.16429 A23 2.11765 0.00002 0.00000 -0.00371 -0.00370 2.11395 A24 1.95234 0.00014 0.00000 -0.00005 -0.00008 1.95226 A25 2.11345 0.00001 0.00000 0.00591 0.00592 2.11937 A26 2.16687 0.00020 0.00000 0.00063 0.00061 2.16748 A27 1.95291 -0.00021 0.00000 -0.00365 -0.00369 1.94922 A28 1.05203 0.00003 0.00000 -0.00445 -0.00448 1.04755 A29 0.84682 0.00022 0.00000 0.00398 0.00401 0.85083 A30 0.98483 -0.00026 0.00000 -0.00080 -0.00080 0.98403 A31 1.28248 -0.00024 0.00000 -0.00207 -0.00209 1.28040 A32 0.76457 0.00020 0.00000 0.00347 0.00348 0.76805 A33 1.12971 -0.00015 0.00000 -0.00134 -0.00131 1.12840 A34 2.32875 0.00001 0.00000 -0.00312 -0.00332 2.32543 A35 1.67606 -0.00011 0.00000 -0.00302 -0.00304 1.67302 A36 1.12441 0.00017 0.00000 0.00364 0.00368 1.12809 A37 0.98293 0.00027 0.00000 0.00306 0.00307 0.98600 A38 0.76355 -0.00031 0.00000 -0.00229 -0.00231 0.76124 A39 1.28308 0.00020 0.00000 0.00432 0.00434 1.28742 A40 0.84986 -0.00026 0.00000 -0.00167 -0.00167 0.84819 A41 2.30750 -0.00013 0.00000 0.01455 0.01443 2.32192 A42 1.68762 0.00004 0.00000 -0.00739 -0.00740 1.68022 A43 1.18344 0.00007 0.00000 0.00033 0.00037 1.18380 A44 1.50253 0.00003 0.00000 -0.00334 -0.00331 1.49922 A45 0.64959 -0.00003 0.00000 0.00344 0.00345 0.65304 A46 0.91066 0.00005 0.00000 -0.00077 -0.00070 0.90996 A47 2.41697 -0.00001 0.00000 0.00512 0.00509 2.42206 A48 1.27774 0.00000 0.00000 0.00049 0.00050 1.27824 A49 1.61834 0.00000 0.00000 -0.00182 -0.00182 1.61651 A50 1.18643 -0.00003 0.00000 -0.00056 -0.00052 1.18591 A51 1.88732 -0.00023 0.00000 -0.01347 -0.01348 1.87385 A52 1.96970 0.00001 0.00000 0.00281 0.00279 1.97250 A53 1.62048 -0.00008 0.00000 0.00227 0.00228 1.62276 A54 1.85095 0.00020 0.00000 0.02026 0.02025 1.87120 A55 1.99605 -0.00012 0.00000 -0.00897 -0.00898 1.98707 A56 1.96004 -0.00008 0.00000 0.00005 0.00005 1.96009 A57 0.64873 -0.00006 0.00000 -0.00447 -0.00448 0.64425 A58 1.77765 0.00017 0.00000 0.02301 0.02299 1.80064 A59 1.50666 -0.00005 0.00000 0.00162 0.00167 1.50833 A60 1.82552 -0.00018 0.00000 -0.02064 -0.02064 1.80489 A61 2.44566 -0.00011 0.00000 -0.01040 -0.01041 2.43525 A62 2.24446 0.00010 0.00000 -0.00047 -0.00056 2.24389 A63 1.06937 0.00001 0.00000 -0.00173 -0.00175 1.06761 A64 1.73245 0.00022 0.00000 0.00790 0.00777 1.74022 A65 0.81930 0.00002 0.00000 -0.00216 -0.00227 0.81703 A66 1.50673 -0.00010 0.00000 0.00031 0.00032 1.50705 D1 -0.02695 0.00001 0.00000 0.00299 0.00299 -0.02396 D2 3.13025 0.00007 0.00000 0.00682 0.00682 3.13707 D3 3.11979 -0.00001 0.00000 0.00100 0.00099 3.12078 D4 -0.00620 0.00005 0.00000 0.00483 0.00482 -0.00138 D5 -0.00091 -0.00002 0.00000 0.00175 0.00175 0.00084 D6 -3.13834 0.00001 0.00000 0.00204 0.00203 -3.13631 D7 3.13574 0.00000 0.00000 0.00367 0.00367 3.13941 D8 -0.00169 0.00003 0.00000 0.00396 0.00395 0.00226 D9 0.02752 0.00004 0.00000 -0.00480 -0.00480 0.02272 D10 2.98930 -0.00004 0.00000 -0.01059 -0.01059 2.97871 D11 1.68110 0.00009 0.00000 0.00207 0.00207 1.68317 D12 -3.12903 -0.00002 0.00000 -0.00847 -0.00848 -3.13751 D13 -0.16725 -0.00010 0.00000 -0.01427 -0.01427 -0.18152 D14 -1.47545 0.00004 0.00000 -0.00161 -0.00161 -1.47706 D15 -0.00167 -0.00006 0.00000 0.00215 0.00216 0.00049 D16 2.95683 -0.00002 0.00000 0.00797 0.00799 2.96482 D17 -2.96654 -0.00001 0.00000 0.00766 0.00766 -2.95888 D18 -0.00805 0.00003 0.00000 0.01347 0.01349 0.00544 D19 2.67872 0.00012 0.00000 -0.00516 -0.00513 2.67359 D20 -0.10087 0.00001 0.00000 0.00417 0.00415 -0.09672 D21 -0.64630 0.00011 0.00000 -0.01009 -0.01004 -0.65634 D22 2.85729 0.00000 0.00000 -0.00077 -0.00075 2.85654 D23 2.34981 -0.00024 0.00000 -0.00804 -0.00808 2.34173 D24 -2.38093 -0.00005 0.00000 -0.00944 -0.00944 -2.39037 D25 -2.19455 -0.00006 0.00000 -0.01258 -0.01257 -2.20712 D26 1.43986 0.00001 0.00000 -0.00953 -0.00955 1.43031 D27 -2.87210 -0.00007 0.00000 -0.00826 -0.00824 -2.88034 D28 2.50360 -0.00007 0.00000 -0.04385 -0.04373 2.45987 D29 -0.36810 -0.00007 0.00000 -0.01813 -0.01813 -0.38622 D30 -0.02538 0.00005 0.00000 0.00231 0.00232 -0.02306 D31 3.13372 0.00004 0.00000 0.00120 0.00120 3.13492 D32 -2.98080 -0.00004 0.00000 -0.00371 -0.00372 -2.98452 D33 0.17831 -0.00006 0.00000 -0.00482 -0.00484 0.17347 D34 -1.67796 0.00005 0.00000 0.01012 0.01012 -1.66784 D35 1.48114 0.00004 0.00000 0.00901 0.00901 1.49014 D36 -2.85845 -0.00007 0.00000 -0.00709 -0.00710 -2.86554 D37 0.64494 -0.00003 0.00000 -0.01652 -0.01656 0.62838 D38 0.09387 -0.00004 0.00000 -0.00164 -0.00161 0.09226 D39 -2.68593 0.00001 0.00000 -0.01107 -0.01107 -2.69700 D40 2.87713 0.00001 0.00000 -0.00476 -0.00475 2.87238 D41 2.38562 0.00007 0.00000 -0.00598 -0.00597 2.37965 D42 -1.43394 0.00014 0.00000 -0.01323 -0.01320 -1.44715 D43 2.19948 0.00011 0.00000 -0.00734 -0.00733 2.19215 D44 -2.34100 -0.00004 0.00000 -0.00838 -0.00833 -2.34933 D45 -2.42644 0.00007 0.00000 -0.03492 -0.03514 -2.46158 D46 0.41228 0.00012 0.00000 -0.01389 -0.01385 0.39844 D47 0.02735 -0.00001 0.00000 -0.00433 -0.00433 0.02302 D48 -3.11857 -0.00004 0.00000 -0.00462 -0.00463 -3.12319 D49 -3.13252 0.00001 0.00000 -0.00315 -0.00315 -3.13567 D50 0.00475 -0.00002 0.00000 -0.00344 -0.00344 0.00131 D51 1.75698 -0.00015 0.00000 0.02250 0.02246 1.77944 D52 -1.71661 -0.00007 0.00000 0.01324 0.01322 -1.70339 D53 -1.83102 0.00021 0.00000 -0.00019 -0.00012 -1.83114 D54 -1.47173 0.00022 0.00000 -0.00052 -0.00052 -1.47224 D55 1.99197 0.00017 0.00000 0.00745 0.00740 1.99937 D56 1.47909 0.00010 0.00000 -0.00560 -0.00558 1.47351 D57 -1.98367 0.00014 0.00000 0.00332 0.00335 -1.98032 D58 -1.77771 -0.00005 0.00000 0.02488 0.02489 -1.75281 D59 1.69665 -0.00004 0.00000 0.01452 0.01455 1.71120 D60 0.03859 0.00022 0.00000 0.00772 0.00770 0.04629 D61 -0.91485 -0.00006 0.00000 0.00032 0.00064 -0.91421 D62 -2.06542 0.00010 0.00000 0.00071 0.00073 -2.06469 D63 -0.04299 0.00022 0.00000 0.00084 0.00088 -0.04211 D64 1.83086 0.00004 0.00000 0.00297 0.00293 1.83379 Item Value Threshold Converged? Maximum Force 0.001823 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.077457 0.001800 NO RMS Displacement 0.008718 0.001200 NO Predicted change in Energy=-4.271945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058959 0.719766 0.519570 2 6 0 1.977816 1.412036 0.084631 3 6 0 0.800043 0.730311 -0.434425 4 6 0 0.800193 -0.730336 -0.448605 5 6 0 1.981596 -1.415845 0.059388 6 6 0 3.060581 -0.727985 0.507060 7 1 0 -1.098944 1.100234 -1.435895 8 1 0 3.949594 1.225721 0.890810 9 1 0 1.959741 2.501710 0.091712 10 6 0 -0.365308 1.413031 -0.698354 11 6 0 -0.356902 -1.411838 -0.730540 12 1 0 1.966936 -2.505600 0.049429 13 1 0 3.951636 -1.238085 0.871581 14 1 0 -0.460256 -2.467658 -0.506177 15 16 0 -1.596098 0.000997 0.730266 16 1 0 -0.470022 2.461584 -0.444579 17 1 0 -1.101479 -1.079330 -1.447060 18 8 0 -2.945745 0.002869 0.270946 19 8 0 -1.114424 0.008031 2.070239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355462 0.000000 3 C 2.452125 1.456474 0.000000 4 C 2.853450 2.502177 1.460716 0.000000 5 C 2.435839 2.827996 2.499181 1.457290 0.000000 6 C 1.447805 2.435265 2.850097 2.454110 1.355644 7 H 4.610504 3.446110 2.178517 2.816460 4.249265 8 H 1.089515 2.138351 3.452731 3.941943 3.397374 9 H 2.136976 1.089847 2.181644 3.476005 3.917749 10 C 3.699940 2.470485 1.376157 2.452506 3.752955 11 C 4.215994 3.753621 2.452552 1.372152 2.468314 12 H 3.437518 3.917809 3.473741 2.181946 1.089899 13 H 2.180359 3.396821 3.938626 3.454315 2.138297 14 H 4.857644 4.620095 3.438097 2.147170 2.718238 15 S 4.714931 3.896247 2.762227 2.768898 3.906075 16 H 4.051817 2.715424 2.147202 3.435377 4.615070 17 H 4.941014 4.246768 2.813542 2.176021 3.447895 18 O 6.052456 5.124638 3.880419 3.884250 5.131881 19 O 4.508687 3.933932 3.234226 3.248926 3.956803 6 7 8 9 10 6 C 0.000000 7 H 4.941569 0.000000 8 H 2.180499 5.560309 0.000000 9 H 3.437338 3.695034 2.495239 0.000000 10 C 4.215885 1.086292 4.602054 2.686127 0.000000 11 C 3.698445 2.712685 5.303904 4.621557 2.825065 12 H 2.136680 4.960629 4.308319 5.007494 4.621061 13 H 1.089521 6.024993 2.463882 4.308353 5.303689 14 H 4.055787 3.741945 5.919409 5.559540 3.886605 15 S 4.718675 2.479463 5.681587 4.393781 2.355768 16 H 4.852229 1.797644 4.779501 2.488568 1.083896 17 H 4.611374 2.179593 6.024304 4.956081 2.704509 18 O 6.055234 2.743755 7.030313 5.508187 3.096249 19 O 4.518397 3.672346 5.340234 4.425324 3.193792 11 12 13 14 15 11 C 0.000000 12 H 2.684192 0.000000 13 H 4.600052 2.494307 0.000000 14 H 1.084333 2.490261 4.782767 0.000000 15 S 2.380266 4.409283 5.686181 2.985497 0.000000 16 H 3.885610 5.554793 5.913619 4.929637 2.950050 17 H 1.085522 3.699851 5.561949 1.795518 2.480424 18 O 3.115523 5.520500 7.033818 3.589580 1.425667 19 O 3.230206 4.460582 5.352994 3.632478 1.423933 16 17 18 19 16 H 0.000000 17 H 3.733869 0.000000 18 O 3.561805 2.742994 0.000000 19 O 3.572042 3.681564 2.567337 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 -2.847316 0.738774 -0.435743 2 6 0 -1.793909 1.414894 0.084330 3 6 0 -0.653195 0.714903 0.658871 4 6 0 -0.658293 -0.745613 0.635216 5 6 0 -1.807123 -1.412660 0.036108 6 6 0 -2.853742 -0.708800 -0.460823 7 1 0 1.179715 1.050653 1.787432 8 1 0 -3.711299 1.258002 -0.849238 9 1 0 -1.772400 2.504302 0.106600 10 6 0 0.495034 1.385491 1.013399 11 6 0 0.476773 -1.439210 0.971890 12 1 0 -1.796145 -2.502365 0.018772 13 1 0 -3.721388 -1.205454 -0.893931 14 1 0 0.591172 -2.489374 0.727255 15 16 0 1.809738 0.005155 -0.370749 16 1 0 0.618488 2.439736 0.793954 17 1 0 1.175493 -1.128470 1.742337 18 8 0 3.127655 -0.010697 0.172732 19 8 0 1.413743 0.048673 -1.737819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045396 0.7017567 0.6552479 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7441451931 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.402104351161E-02 A.U. after 16 cycles Convg = 0.7569D-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 -0.000320205 0.000231125 -0.000235914 2 6 0.000497547 -0.000424529 0.000129743 3 6 -0.001661887 0.000180601 -0.000245830 4 6 0.001639178 0.001268407 0.000249924 5 6 0.000812279 0.000248963 0.000377538 6 6 -0.000686499 -0.000424547 -0.000259534 7 1 0.000020303 0.000012200 0.000180557 8 1 -0.000018493 -0.000009898 0.000026958 9 1 -0.000036855 -0.000017216 0.000098655 10 6 0.001110414 -0.000512684 0.000049917 11 6 -0.001517375 -0.000730838 -0.000144684 12 1 0.000000703 0.000021528 0.000009867 13 1 -0.000003176 0.000002305 -0.000030454 14 1 0.000203541 0.000254523 0.000088345 15 16 0.000025522 -0.000000999 0.000008524 16 1 0.000032774 0.000100462 -0.000129916 17 1 -0.000096837 -0.000063954 -0.000211193 18 8 0.000023595 -0.000012002 -0.000063900 19 8 -0.000024531 -0.000123445 0.000101398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661887 RMS 0.000497139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001224611 RMS 0.000171599 Search for a saddle point. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 27 28 29 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02481 0.00035 0.00290 0.00355 0.00659 Eigenvalues --- 0.00771 0.00880 0.01012 0.01179 0.01200 Eigenvalues --- 0.01418 0.01555 0.01870 0.01891 0.01942 Eigenvalues --- 0.02035 0.02278 0.02627 0.02645 0.02804 Eigenvalues --- 0.02912 0.03777 0.04585 0.05272 0.05845 Eigenvalues --- 0.06140 0.07722 0.09525 0.10289 0.10919 Eigenvalues --- 0.11276 0.11439 0.15231 0.18318 0.18633 Eigenvalues --- 0.19672 0.19726 0.21589 0.25728 0.26071 Eigenvalues --- 0.26749 0.28118 0.32038 0.36905 0.37804 Eigenvalues --- 0.38808 0.39742 0.49788 0.50079 0.54442 Eigenvalues --- 0.67426 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R23 R24 1 0.32929 0.31321 0.24567 0.22765 0.22422 D19 D37 R25 R11 R29 1 0.22415 -0.21780 0.21625 0.20599 0.19658 RFO step: Lambda0=1.212882721D-08 Lambda=-4.09705870D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01155700 RMS(Int)= 0.00011522 Iteration 2 RMS(Cart)= 0.00007185 RMS(Int)= 0.00005846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56145 -0.00042 0.00000 0.00025 0.00026 2.56171 R2 2.73596 -0.00002 0.00000 -0.00059 -0.00056 2.73540 R3 2.05888 -0.00001 0.00000 0.00002 0.00002 2.05891 R4 2.75234 0.00005 0.00000 0.00078 0.00076 2.75310 R5 2.05951 -0.00002 0.00000 0.00013 0.00013 2.05964 R6 2.76035 -0.00044 0.00000 0.00091 0.00097 2.76132 R7 2.60056 -0.00091 0.00000 -0.00261 -0.00258 2.59798 R8 5.21985 -0.00024 0.00000 0.02196 0.02200 5.24185 R9 2.75388 0.00018 0.00000 -0.00098 -0.00098 2.75289 R10 2.59299 0.00122 0.00000 0.00243 0.00252 2.59551 R11 5.23246 0.00024 0.00000 -0.01084 -0.01081 5.22165 R12 2.56180 -0.00090 0.00000 0.00069 0.00072 2.56251 R13 2.05961 -0.00002 0.00000 0.00005 0.00005 2.05966 R14 2.05890 -0.00001 0.00000 -0.00004 -0.00004 2.05885 R15 2.05280 -0.00003 0.00000 -0.00106 -0.00099 2.05180 R16 4.68551 -0.00008 0.00000 0.00231 0.00226 4.68777 R17 5.18495 0.00006 0.00000 -0.01912 -0.01903 5.16592 R18 4.45176 0.00003 0.00000 0.04504 0.04499 4.49675 R19 2.04827 0.00007 0.00000 0.00064 0.00076 2.04902 R20 2.04909 -0.00018 0.00000 0.00063 0.00070 2.04979 R21 4.49805 -0.00007 0.00000 -0.04621 -0.04623 4.45182 R22 2.05134 0.00006 0.00000 0.00119 0.00123 2.05257 R23 5.64177 -0.00005 0.00000 -0.06400 -0.06399 5.57778 R24 6.86439 -0.00006 0.00000 -0.08396 -0.08405 6.78033 R25 5.57479 0.00000 0.00000 0.06699 0.06692 5.64171 R26 4.68732 0.00012 0.00000 -0.01691 -0.01685 4.67047 R27 2.69412 0.00003 0.00000 0.00019 0.00019 2.69431 R28 2.69084 0.00005 0.00000 -0.00086 -0.00077 2.69007 R29 6.75018 0.00009 0.00000 0.10584 0.10575 6.85593 R30 5.18351 -0.00011 0.00000 -0.05251 -0.05257 5.13093 A1 2.10462 0.00006 0.00000 0.00010 0.00011 2.10473 A2 2.12255 -0.00002 0.00000 -0.00026 -0.00027 2.12228 A3 2.05601 -0.00004 0.00000 0.00017 0.00016 2.05617 A4 2.11799 0.00009 0.00000 0.00124 0.00119 2.11918 A5 2.11974 -0.00005 0.00000 -0.00060 -0.00058 2.11917 A6 2.04530 -0.00004 0.00000 -0.00064 -0.00062 2.04468 A7 2.06170 -0.00033 0.00000 -0.00237 -0.00231 2.05939 A8 2.11872 -0.00002 0.00000 0.00110 0.00106 2.11978 A9 2.31148 -0.00004 0.00000 0.00754 0.00750 2.31898 A10 2.08783 0.00035 0.00000 0.00178 0.00175 2.08959 A11 2.05678 0.00023 0.00000 0.00162 0.00160 2.05837 A12 2.09272 -0.00026 0.00000 -0.00124 -0.00123 2.09149 A13 2.11954 0.00003 0.00000 -0.00084 -0.00081 2.11873 A14 2.31505 0.00004 0.00000 -0.00115 -0.00120 2.31385 A15 2.11960 -0.00005 0.00000 -0.00008 -0.00010 2.11950 A16 2.04457 0.00003 0.00000 0.00035 0.00036 2.04493 A17 2.11889 0.00002 0.00000 -0.00027 -0.00026 2.11863 A18 2.10522 -0.00001 0.00000 -0.00049 -0.00047 2.10475 A19 2.05578 0.00001 0.00000 0.00048 0.00046 2.05625 A20 2.12217 0.00000 0.00000 0.00002 0.00001 2.12218 A21 1.71871 0.00008 0.00000 0.02605 0.02607 1.74479 A22 2.16429 0.00012 0.00000 0.00319 0.00298 2.16728 A23 2.11395 0.00000 0.00000 0.00139 0.00140 2.11535 A24 1.95226 -0.00011 0.00000 -0.00058 -0.00047 1.95179 A25 2.11937 -0.00004 0.00000 -0.00177 -0.00174 2.11762 A26 2.16748 -0.00012 0.00000 -0.00203 -0.00220 2.16528 A27 1.94922 0.00015 0.00000 -0.00035 -0.00031 1.94891 A28 1.04755 0.00003 0.00000 0.01734 0.01735 1.06490 A29 0.85083 -0.00013 0.00000 -0.00267 -0.00270 0.84813 A30 0.98403 0.00012 0.00000 0.00102 0.00096 0.98499 A31 1.28040 0.00006 0.00000 0.00657 0.00656 1.28696 A32 0.76805 -0.00014 0.00000 -0.00740 -0.00735 0.76070 A33 1.12840 0.00007 0.00000 0.00034 0.00031 1.12871 A34 2.32543 -0.00008 0.00000 -0.01251 -0.01256 2.31287 A35 1.67302 0.00009 0.00000 0.01621 0.01625 1.68927 A36 1.12809 -0.00009 0.00000 0.00070 0.00065 1.12874 A37 0.98600 -0.00020 0.00000 -0.00185 -0.00190 0.98410 A38 0.76124 0.00017 0.00000 0.00658 0.00660 0.76784 A39 1.28742 -0.00019 0.00000 -0.00766 -0.00764 1.27978 A40 0.84819 0.00020 0.00000 0.00262 0.00260 0.85079 A41 2.32192 0.00009 0.00000 -0.01325 -0.01328 2.30864 A42 1.68022 -0.00005 0.00000 0.00660 0.00669 1.68691 A43 1.18380 -0.00001 0.00000 0.00418 0.00412 1.18792 A44 1.49922 -0.00002 0.00000 0.01065 0.01065 1.50987 A45 0.65304 -0.00002 0.00000 -0.00808 -0.00808 0.64496 A46 0.90996 0.00001 0.00000 0.00272 0.00272 0.91268 A47 2.42206 0.00000 0.00000 0.01513 0.01510 2.43715 A48 1.27824 -0.00001 0.00000 0.00089 0.00079 1.27903 A49 1.61651 -0.00006 0.00000 0.00704 0.00700 1.62351 A50 1.18591 0.00002 0.00000 0.00023 0.00017 1.18608 A51 1.87385 0.00007 0.00000 -0.00622 -0.00627 1.86758 A52 1.97250 0.00001 0.00000 0.01680 0.01684 1.98934 A53 1.62276 0.00001 0.00000 -0.00571 -0.00574 1.61702 A54 1.87120 -0.00009 0.00000 -0.01293 -0.01294 1.85826 A55 1.98707 0.00004 0.00000 -0.00162 -0.00162 1.98545 A56 1.96009 -0.00004 0.00000 0.00040 0.00042 1.96051 A57 0.64425 0.00002 0.00000 0.00805 0.00808 0.65233 A58 1.80064 -0.00002 0.00000 -0.01133 -0.01128 1.78935 A59 1.50833 0.00002 0.00000 -0.00639 -0.00639 1.50194 A60 1.80489 0.00006 0.00000 -0.00040 -0.00056 1.80433 A61 2.43525 0.00004 0.00000 0.00078 0.00065 2.43591 A62 2.24389 -0.00001 0.00000 0.00216 0.00196 2.24585 A63 1.06761 0.00000 0.00000 -0.01484 -0.01485 1.05276 A64 1.74022 -0.00009 0.00000 -0.01019 -0.01018 1.73003 A65 0.81703 0.00002 0.00000 0.00703 0.00706 0.82409 A66 1.50705 -0.00004 0.00000 -0.00208 -0.00219 1.50486 D1 -0.02396 -0.00002 0.00000 0.00124 0.00124 -0.02271 D2 3.13707 -0.00004 0.00000 0.00140 0.00140 3.13847 D3 3.12078 0.00001 0.00000 0.00098 0.00098 3.12176 D4 -0.00138 -0.00001 0.00000 0.00114 0.00114 -0.00024 D5 0.00084 0.00000 0.00000 -0.00150 -0.00150 -0.00066 D6 -3.13631 0.00000 0.00000 -0.00201 -0.00201 -3.13832 D7 3.13941 -0.00003 0.00000 -0.00125 -0.00125 3.13816 D8 0.00226 -0.00003 0.00000 -0.00176 -0.00176 0.00050 D9 0.02272 0.00001 0.00000 0.00007 0.00006 0.02278 D10 2.97871 0.00007 0.00000 0.00336 0.00337 2.98208 D11 1.68317 -0.00002 0.00000 -0.01435 -0.01437 1.66880 D12 -3.13751 0.00003 0.00000 -0.00009 -0.00009 -3.13760 D13 -0.18152 0.00009 0.00000 0.00321 0.00322 -0.17830 D14 -1.47706 0.00001 0.00000 -0.01451 -0.01452 -1.49158 D15 0.00049 0.00001 0.00000 -0.00113 -0.00113 -0.00064 D16 2.96482 -0.00001 0.00000 -0.00405 -0.00399 2.96082 D17 -2.95888 -0.00001 0.00000 -0.00430 -0.00432 -2.96320 D18 0.00544 -0.00003 0.00000 -0.00722 -0.00718 -0.00174 D19 2.67359 0.00002 0.00000 0.01651 0.01656 2.69014 D20 -0.09672 0.00003 0.00000 0.00303 0.00304 -0.09368 D21 -0.65634 0.00001 0.00000 0.01942 0.01950 -0.63683 D22 2.85654 0.00002 0.00000 0.00594 0.00599 2.86253 D23 2.34173 0.00007 0.00000 0.00413 0.00412 2.34586 D24 -2.39037 0.00004 0.00000 0.01116 0.01116 -2.37921 D25 -2.20712 0.00005 0.00000 0.01410 0.01413 -2.19299 D26 1.43031 -0.00002 0.00000 0.01206 0.01213 1.44243 D27 -2.88034 0.00004 0.00000 0.00763 0.00765 -2.87268 D28 2.45987 0.00001 0.00000 0.02062 0.02056 2.48044 D29 -0.38622 0.00001 0.00000 -0.00212 -0.00202 -0.38825 D30 -0.02306 -0.00002 0.00000 0.00093 0.00093 -0.02213 D31 3.13492 0.00000 0.00000 0.00136 0.00136 3.13629 D32 -2.98452 0.00003 0.00000 0.00393 0.00389 -2.98063 D33 0.17347 0.00004 0.00000 0.00436 0.00432 0.17779 D34 -1.66784 -0.00007 0.00000 -0.01725 -0.01724 -1.68508 D35 1.49014 -0.00006 0.00000 -0.01682 -0.01681 1.47334 D36 -2.86554 0.00001 0.00000 0.00566 0.00561 -2.85993 D37 0.62838 0.00002 0.00000 0.02079 0.02075 0.64913 D38 0.09226 0.00002 0.00000 0.00289 0.00289 0.09515 D39 -2.69700 0.00002 0.00000 0.01802 0.01803 -2.67897 D40 2.87238 0.00003 0.00000 0.00523 0.00518 2.87755 D41 2.37965 0.00003 0.00000 0.00793 0.00797 2.38762 D42 -1.44715 -0.00005 0.00000 0.01649 0.01645 -1.43069 D43 2.19215 -0.00002 0.00000 0.01112 0.01113 2.20327 D44 -2.34933 0.00010 0.00000 0.00820 0.00817 -2.34115 D45 -2.46158 -0.00014 0.00000 0.00666 0.00667 -2.45491 D46 0.39844 -0.00005 0.00000 -0.00827 -0.00825 0.39018 D47 0.02302 0.00001 0.00000 0.00035 0.00035 0.02337 D48 -3.12319 0.00001 0.00000 0.00088 0.00088 -3.12231 D49 -3.13567 -0.00001 0.00000 -0.00008 -0.00010 -3.13576 D50 0.00131 0.00000 0.00000 0.00044 0.00044 0.00174 D51 1.77944 0.00001 0.00000 -0.02872 -0.02887 1.75057 D52 -1.70339 0.00001 0.00000 -0.01605 -0.01618 -1.71958 D53 -1.83114 -0.00004 0.00000 0.00371 0.00393 -1.82721 D54 -1.47224 -0.00007 0.00000 -0.00892 -0.00891 -1.48115 D55 1.99937 -0.00010 0.00000 -0.02160 -0.02153 1.97785 D56 1.47351 -0.00010 0.00000 0.00783 0.00787 1.48138 D57 -1.98032 -0.00015 0.00000 -0.00585 -0.00588 -1.98620 D58 -1.75281 0.00008 0.00000 -0.02627 -0.02621 -1.77903 D59 1.71120 0.00011 0.00000 -0.01221 -0.01214 1.69907 D60 0.04629 -0.00022 0.00000 -0.00504 -0.00496 0.04133 D61 -0.91421 -0.00002 0.00000 -0.00385 -0.00389 -0.91810 D62 -2.06469 0.00004 0.00000 -0.00478 -0.00467 -2.06936 D63 -0.04211 -0.00005 0.00000 0.00183 0.00178 -0.04033 D64 1.83379 -0.00012 0.00000 -0.00452 -0.00466 1.82913 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.075078 0.001800 NO RMS Displacement 0.011550 0.001200 NO Predicted change in Energy=-2.139121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064316 0.720164 0.515328 2 6 0 1.984794 1.415244 0.080427 3 6 0 0.802462 0.737742 -0.434907 4 6 0 0.798679 -0.723451 -0.444233 5 6 0 1.978349 -1.412229 0.061869 6 6 0 3.061330 -0.727309 0.505531 7 1 0 -1.102185 1.105913 -1.426222 8 1 0 3.957043 1.224145 0.884261 9 1 0 1.971369 2.505068 0.084567 10 6 0 -0.358370 1.424131 -0.702092 11 6 0 -0.363789 -1.401997 -0.717558 12 1 0 1.960041 -2.501969 0.053827 13 1 0 3.951718 -1.239978 0.868005 14 1 0 -0.469963 -2.455901 -0.483896 15 16 0 -1.599769 -0.014357 0.730413 16 1 0 -0.458277 2.475629 -0.457001 17 1 0 -1.101649 -1.076258 -1.445036 18 8 0 -2.942348 -0.023275 0.250611 19 8 0 -1.135834 -0.031699 2.076103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355597 0.000000 3 C 2.453414 1.456876 0.000000 4 C 2.852699 2.501230 1.461227 0.000000 5 C 2.435579 2.827541 2.500374 1.456769 0.000000 6 C 1.447509 2.435196 2.851892 2.453906 1.356023 7 H 4.612825 3.448930 2.178517 2.814989 4.247958 8 H 1.089527 2.138325 3.453719 3.941229 3.397355 9 H 2.136813 1.089914 2.181659 3.475365 3.917368 10 C 3.700333 2.470391 1.374790 2.453031 3.753509 11 C 4.216097 3.753594 2.453266 1.373486 2.468445 12 H 3.437229 3.917381 3.474849 2.181731 1.089924 13 H 2.180371 3.396951 3.940403 3.454044 2.138623 14 H 4.855611 4.618447 3.438142 2.147652 2.716863 15 S 4.726465 3.913481 2.773867 2.763180 3.899221 16 H 4.054102 2.716954 2.147138 3.437181 4.617555 17 H 4.942209 4.249794 2.817197 2.176541 3.445291 18 O 6.058283 5.135662 3.882356 3.868894 5.116452 19 O 4.543410 3.976768 3.264078 3.251608 3.957416 6 7 8 9 10 6 C 0.000000 7 H 4.942392 0.000000 8 H 2.180346 5.563102 0.000000 9 H 3.437075 3.699574 2.494629 0.000000 10 C 4.216800 1.085766 4.602097 2.686064 0.000000 11 C 3.698998 2.708699 5.303963 4.621852 2.826175 12 H 2.136888 4.958285 4.308313 5.007144 4.621764 13 H 1.089499 6.025664 2.464182 4.308240 5.304672 14 H 4.054260 3.738209 5.917175 5.558278 3.887764 15 S 4.720669 2.480659 5.695236 4.417877 2.379577 16 H 4.855195 1.797256 4.781239 2.489446 1.084297 17 H 4.610518 2.182253 6.025599 4.960748 2.712264 18 O 6.050190 2.733685 7.039827 5.528535 3.111201 19 O 4.535058 3.682604 5.379128 4.478404 3.231448 11 12 13 14 15 11 C 0.000000 12 H 2.684242 0.000000 13 H 4.600419 2.494450 0.000000 14 H 1.084705 2.489214 4.780938 0.000000 15 S 2.355804 4.395251 5.686835 2.951634 0.000000 16 H 3.887519 5.557489 5.916877 4.931617 2.985462 17 H 1.086172 3.695022 5.559990 1.796171 2.471505 18 O 3.080129 5.496914 7.027780 3.545399 1.425766 19 O 3.205981 4.447052 5.366808 3.587999 1.423524 16 17 18 19 16 H 0.000000 17 H 3.742465 0.000000 18 O 3.593863 2.715173 0.000000 19 O 3.628001 3.672969 2.568266 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 -2.860261 0.706651 -0.456136 2 6 0 -1.814291 1.410487 0.042068 3 6 0 -0.663213 0.742837 0.635154 4 6 0 -0.651941 -0.718234 0.653332 5 6 0 -1.793385 -1.416752 0.077699 6 6 0 -2.849889 -0.740703 -0.437619 7 1 0 1.172809 1.127726 1.742773 8 1 0 -3.730623 1.203305 -0.883772 9 1 0 -1.806662 2.500331 0.032347 10 6 0 0.474565 1.437531 0.971174 11 6 0 0.494636 -1.388386 1.003647 12 1 0 -1.769591 -2.506304 0.093320 13 1 0 -3.712701 -1.260616 -0.852655 14 1 0 0.621217 -2.442925 0.783398 15 16 0 1.812081 -0.001532 -0.371412 16 1 0 0.583962 2.488225 0.726687 17 1 0 1.183161 -1.054273 1.774406 18 8 0 3.121630 0.000128 0.192401 19 8 0 1.434346 -0.029071 -1.743628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043522 0.7001535 0.6538314 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6397497114 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.402221826585E-02 A.U. after 16 cycles Convg = 0.4781D-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 -0.000553503 0.000480210 -0.000342445 2 6 0.000624772 -0.000285729 0.000167993 3 6 -0.001420203 -0.000516828 -0.000214819 4 6 0.001200923 0.001318177 0.000356247 5 6 0.001058026 0.000462204 0.000537717 6 6 -0.000944876 -0.000681208 -0.000368621 7 1 0.000055012 0.000063468 0.000070903 8 1 -0.000018033 -0.000009882 0.000013274 9 1 -0.000039621 -0.000029088 0.000101333 10 6 0.000937893 -0.000349273 0.000226248 11 6 -0.001073010 -0.000845470 -0.000325993 12 1 -0.000010253 0.000034914 0.000024147 13 1 -0.000012468 0.000002752 -0.000021409 14 1 0.000274095 0.000240496 -0.000092026 15 16 -0.000038277 0.000284147 -0.000214757 16 1 -0.000013984 -0.000293952 0.000021054 17 1 -0.000033779 -0.000045966 -0.000248004 18 8 -0.000096742 0.000127193 0.000154718 19 8 0.000104028 0.000043837 0.000154438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420203 RMS 0.000486071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001210153 RMS 0.000178920 Search for a saddle point. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02459 0.00153 0.00291 0.00359 0.00647 Eigenvalues --- 0.00773 0.00879 0.01003 0.01176 0.01197 Eigenvalues --- 0.01413 0.01555 0.01800 0.01881 0.01934 Eigenvalues --- 0.02033 0.02278 0.02626 0.02641 0.02789 Eigenvalues --- 0.02922 0.03774 0.04585 0.05283 0.05865 Eigenvalues --- 0.06123 0.07734 0.09593 0.10327 0.10919 Eigenvalues --- 0.11278 0.11439 0.15231 0.18343 0.18628 Eigenvalues --- 0.19672 0.19762 0.21691 0.25737 0.26071 Eigenvalues --- 0.26750 0.28118 0.32048 0.36985 0.37926 Eigenvalues --- 0.38987 0.39744 0.49793 0.50114 0.54470 Eigenvalues --- 0.67497 Eigenvectors required to have negative eigenvalues: R21 R18 D21 D19 R24 1 0.32546 0.31833 0.24571 0.22773 0.22339 R25 R23 D37 R11 R29 1 0.22274 0.22241 -0.22033 0.20096 0.19065 RFO step: Lambda0=1.033412861D-07 Lambda=-4.17747779D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576387 RMS(Int)= 0.00002669 Iteration 2 RMS(Cart)= 0.00001711 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56171 -0.00073 0.00000 -0.00222 -0.00221 2.55950 R2 2.73540 0.00010 0.00000 0.00164 0.00165 2.73705 R3 2.05891 -0.00001 0.00000 0.00003 0.00003 2.05894 R4 2.75310 0.00004 0.00000 0.00177 0.00176 2.75486 R5 2.05964 -0.00003 0.00000 -0.00002 -0.00002 2.05962 R6 2.76132 -0.00062 0.00000 -0.00309 -0.00308 2.75824 R7 2.59798 -0.00081 0.00000 -0.00114 -0.00113 2.59685 R8 5.24185 -0.00033 0.00000 -0.01396 -0.01395 5.22790 R9 2.75289 0.00015 0.00000 0.00185 0.00184 2.75474 R10 2.59551 0.00098 0.00000 0.00191 0.00192 2.59744 R11 5.22165 0.00014 0.00000 0.00625 0.00626 5.22791 R12 2.56251 -0.00121 0.00000 -0.00318 -0.00318 2.55934 R13 2.05966 -0.00003 0.00000 -0.00003 -0.00003 2.05962 R14 2.05885 -0.00002 0.00000 0.00010 0.00010 2.05895 R15 2.05180 -0.00001 0.00000 0.00005 0.00006 2.05186 R16 4.68777 -0.00007 0.00000 -0.00337 -0.00339 4.68438 R17 5.16592 0.00009 0.00000 0.00606 0.00608 5.17200 R18 4.49675 -0.00005 0.00000 -0.02257 -0.02258 4.47417 R19 2.04902 -0.00007 0.00000 -0.00015 -0.00013 2.04889 R20 2.04979 -0.00025 0.00000 -0.00141 -0.00139 2.04840 R21 4.45182 0.00001 0.00000 0.02298 0.02299 4.47481 R22 2.05257 0.00008 0.00000 -0.00026 -0.00025 2.05231 R23 5.57778 0.00000 0.00000 0.03292 0.03292 5.61070 R24 6.78033 0.00005 0.00000 0.03883 0.03880 6.81914 R25 5.64171 -0.00016 0.00000 -0.03168 -0.03169 5.61002 R26 4.67047 0.00014 0.00000 0.01242 0.01243 4.68290 R27 2.69431 0.00000 0.00000 -0.00004 -0.00005 2.69426 R28 2.69007 0.00015 0.00000 0.00074 0.00075 2.69082 R29 6.85593 -0.00006 0.00000 -0.04774 -0.04776 6.80817 R30 5.13093 0.00006 0.00000 0.03220 0.03218 5.16312 A1 2.10473 0.00006 0.00000 0.00008 0.00008 2.10481 A2 2.12228 -0.00003 0.00000 0.00077 0.00077 2.12305 A3 2.05617 -0.00003 0.00000 -0.00086 -0.00086 2.05531 A4 2.11918 0.00005 0.00000 0.00002 0.00001 2.11920 A5 2.11917 -0.00003 0.00000 0.00056 0.00056 2.11973 A6 2.04468 -0.00002 0.00000 -0.00056 -0.00056 2.04412 A7 2.05939 -0.00027 0.00000 -0.00064 -0.00063 2.05876 A8 2.11978 -0.00009 0.00000 -0.00158 -0.00159 2.11818 A9 2.31898 -0.00007 0.00000 -0.00367 -0.00368 2.31530 A10 2.08959 0.00036 0.00000 0.00210 0.00210 2.09168 A11 2.05837 0.00019 0.00000 0.00085 0.00084 2.05922 A12 2.09149 -0.00018 0.00000 -0.00076 -0.00076 2.09073 A13 2.11873 0.00000 0.00000 0.00008 0.00008 2.11881 A14 2.31385 0.00000 0.00000 0.00092 0.00091 2.31477 A15 2.11950 -0.00004 0.00000 -0.00043 -0.00043 2.11907 A16 2.04493 0.00002 0.00000 -0.00081 -0.00081 2.04412 A17 2.11863 0.00002 0.00000 0.00124 0.00124 2.11987 A18 2.10475 0.00001 0.00000 0.00001 0.00002 2.10477 A19 2.05625 0.00000 0.00000 -0.00091 -0.00091 2.05533 A20 2.12218 -0.00001 0.00000 0.00090 0.00089 2.12307 A21 1.74479 0.00002 0.00000 -0.01176 -0.01176 1.73303 A22 2.16728 0.00008 0.00000 -0.00093 -0.00097 2.16631 A23 2.11535 0.00003 0.00000 0.00024 0.00025 2.11560 A24 1.95179 -0.00011 0.00000 -0.00099 -0.00097 1.95082 A25 2.11762 -0.00002 0.00000 -0.00199 -0.00197 2.11565 A26 2.16528 -0.00011 0.00000 0.00086 0.00084 2.16611 A27 1.94891 0.00014 0.00000 0.00246 0.00246 1.95136 A28 1.06490 0.00002 0.00000 -0.00784 -0.00784 1.05706 A29 0.84813 -0.00010 0.00000 0.00140 0.00139 0.84952 A30 0.98499 0.00006 0.00000 -0.00034 -0.00036 0.98463 A31 1.28696 -0.00001 0.00000 -0.00401 -0.00402 1.28294 A32 0.76070 -0.00012 0.00000 0.00348 0.00350 0.76420 A33 1.12871 0.00003 0.00000 -0.00025 -0.00026 1.12845 A34 2.31287 -0.00003 0.00000 0.00578 0.00577 2.31863 A35 1.68927 0.00004 0.00000 -0.00701 -0.00700 1.68227 A36 1.12874 -0.00008 0.00000 0.00027 0.00026 1.12900 A37 0.98410 -0.00019 0.00000 0.00078 0.00077 0.98487 A38 0.76784 0.00012 0.00000 -0.00368 -0.00367 0.76417 A39 1.27978 -0.00020 0.00000 0.00340 0.00340 1.28318 A40 0.85079 0.00016 0.00000 -0.00102 -0.00102 0.84978 A41 2.30864 0.00013 0.00000 0.00776 0.00776 2.31640 A42 1.68691 -0.00007 0.00000 -0.00359 -0.00357 1.68333 A43 1.18792 -0.00002 0.00000 -0.00103 -0.00104 1.18689 A44 1.50987 -0.00004 0.00000 -0.00429 -0.00429 1.50558 A45 0.64496 -0.00002 0.00000 0.00355 0.00355 0.64851 A46 0.91268 0.00000 0.00000 -0.00026 -0.00026 0.91241 A47 2.43715 -0.00003 0.00000 -0.00635 -0.00635 2.43080 A48 1.27903 -0.00003 0.00000 0.00008 0.00006 1.27909 A49 1.62351 -0.00010 0.00000 -0.00355 -0.00356 1.61995 A50 1.18608 0.00000 0.00000 0.00047 0.00046 1.18654 A51 1.86758 0.00009 0.00000 0.00261 0.00260 1.87018 A52 1.98934 -0.00003 0.00000 -0.00730 -0.00729 1.98204 A53 1.61702 -0.00003 0.00000 0.00309 0.00308 1.62011 A54 1.85826 -0.00002 0.00000 0.00753 0.00753 1.86578 A55 1.98545 0.00001 0.00000 0.00005 0.00005 1.98550 A56 1.96051 -0.00009 0.00000 -0.00057 -0.00056 1.95995 A57 0.65233 0.00000 0.00000 -0.00376 -0.00375 0.64857 A58 1.78935 0.00004 0.00000 0.00815 0.00815 1.79750 A59 1.50194 -0.00001 0.00000 0.00351 0.00351 1.50545 A60 1.80433 0.00006 0.00000 -0.00062 -0.00065 1.80368 A61 2.43591 0.00001 0.00000 -0.00128 -0.00130 2.43460 A62 2.24585 -0.00002 0.00000 -0.00161 -0.00166 2.24419 A63 1.05276 0.00003 0.00000 0.00616 0.00616 1.05892 A64 1.73003 -0.00007 0.00000 0.00301 0.00301 1.73305 A65 0.82409 0.00000 0.00000 -0.00261 -0.00261 0.82148 A66 1.50486 -0.00008 0.00000 0.00112 0.00110 1.50597 D1 -0.02271 -0.00002 0.00000 -0.00320 -0.00320 -0.02591 D2 3.13847 -0.00005 0.00000 -0.00450 -0.00449 3.13397 D3 3.12176 0.00001 0.00000 -0.00147 -0.00147 3.12029 D4 -0.00024 -0.00002 0.00000 -0.00277 -0.00277 -0.00301 D5 -0.00066 0.00002 0.00000 0.00108 0.00108 0.00042 D6 -3.13832 0.00001 0.00000 0.00167 0.00167 -3.13665 D7 3.13816 -0.00002 0.00000 -0.00058 -0.00058 3.13758 D8 0.00050 -0.00002 0.00000 0.00001 0.00001 0.00051 D9 0.02278 0.00000 0.00000 0.00199 0.00199 0.02476 D10 2.98208 0.00004 0.00000 0.00140 0.00141 2.98349 D11 1.66880 0.00002 0.00000 0.00981 0.00981 1.67860 D12 -3.13760 0.00002 0.00000 0.00324 0.00324 -3.13436 D13 -0.17830 0.00007 0.00000 0.00266 0.00266 -0.17564 D14 -1.49158 0.00004 0.00000 0.01106 0.01106 -1.48052 D15 -0.00064 0.00002 0.00000 0.00120 0.00120 0.00057 D16 2.96082 0.00003 0.00000 0.00225 0.00225 2.96308 D17 -2.96320 0.00003 0.00000 0.00217 0.00216 -2.96103 D18 -0.00174 0.00003 0.00000 0.00322 0.00322 0.00148 D19 2.69014 0.00001 0.00000 -0.00721 -0.00721 2.68293 D20 -0.09368 0.00003 0.00000 -0.00106 -0.00106 -0.09474 D21 -0.63683 -0.00001 0.00000 -0.00810 -0.00809 -0.64492 D22 2.86253 0.00001 0.00000 -0.00195 -0.00194 2.86059 D23 2.34586 -0.00001 0.00000 -0.00304 -0.00304 2.34282 D24 -2.37921 -0.00001 0.00000 -0.00518 -0.00517 -2.38439 D25 -2.19299 -0.00001 0.00000 -0.00592 -0.00591 -2.19890 D26 1.44243 -0.00007 0.00000 -0.00637 -0.00636 1.43608 D27 -2.87268 -0.00002 0.00000 -0.00327 -0.00327 -2.87595 D28 2.48044 -0.00007 0.00000 -0.01205 -0.01206 2.46838 D29 -0.38825 -0.00004 0.00000 -0.00034 -0.00032 -0.38856 D30 -0.02213 -0.00003 0.00000 -0.00329 -0.00329 -0.02542 D31 3.13629 -0.00001 0.00000 -0.00309 -0.00309 3.13320 D32 -2.98063 -0.00001 0.00000 -0.00427 -0.00427 -2.98490 D33 0.17779 0.00000 0.00000 -0.00406 -0.00407 0.17372 D34 -1.68508 -0.00006 0.00000 0.00571 0.00571 -1.67937 D35 1.47334 -0.00004 0.00000 0.00591 0.00591 1.47925 D36 -2.85993 -0.00002 0.00000 -0.00242 -0.00244 -2.86237 D37 0.64913 -0.00008 0.00000 -0.00751 -0.00751 0.64162 D38 0.09515 0.00000 0.00000 -0.00126 -0.00127 0.09388 D39 -2.67897 -0.00005 0.00000 -0.00635 -0.00635 -2.68532 D40 2.87755 0.00001 0.00000 -0.00257 -0.00258 2.87497 D41 2.38762 0.00001 0.00000 -0.00375 -0.00374 2.38388 D42 -1.43069 -0.00007 0.00000 -0.00683 -0.00684 -1.43754 D43 2.20327 -0.00003 0.00000 -0.00525 -0.00525 2.19802 D44 -2.34115 0.00007 0.00000 -0.00306 -0.00307 -2.34422 D45 -2.45491 -0.00015 0.00000 -0.00501 -0.00501 -2.45993 D46 0.39018 -0.00004 0.00000 0.00282 0.00282 0.39300 D47 0.02337 0.00001 0.00000 0.00222 0.00222 0.02558 D48 -3.12231 0.00001 0.00000 0.00160 0.00160 -3.12071 D49 -3.13576 -0.00001 0.00000 0.00198 0.00198 -3.13378 D50 0.00174 0.00000 0.00000 0.00137 0.00137 0.00311 D51 1.75057 0.00000 0.00000 0.01303 0.01301 1.76358 D52 -1.71958 0.00001 0.00000 0.00762 0.00759 -1.71198 D53 -1.82721 -0.00001 0.00000 -0.00136 -0.00131 -1.82852 D54 -1.48115 -0.00002 0.00000 0.00400 0.00400 -1.47714 D55 1.97785 -0.00004 0.00000 0.00947 0.00949 1.98734 D56 1.48138 -0.00015 0.00000 -0.00453 -0.00454 1.47684 D57 -1.98620 -0.00014 0.00000 -0.00019 -0.00022 -1.98642 D58 -1.77903 0.00016 0.00000 0.01291 0.01292 -1.76611 D59 1.69907 0.00013 0.00000 0.00905 0.00905 1.70812 D60 0.04133 -0.00020 0.00000 -0.00094 -0.00094 0.04039 D61 -0.91810 0.00000 0.00000 0.00087 0.00087 -0.91723 D62 -2.06936 0.00011 0.00000 0.00290 0.00291 -2.06644 D63 -0.04033 -0.00002 0.00000 0.00032 0.00031 -0.04002 D64 1.82913 -0.00010 0.00000 0.00117 0.00114 1.83028 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.034207 0.001800 NO RMS Displacement 0.005767 0.001200 NO Predicted change in Energy=-2.107690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061555 0.720175 0.515646 2 6 0 1.980905 1.412875 0.083404 3 6 0 0.799767 0.733144 -0.434362 4 6 0 0.800079 -0.726412 -0.445635 5 6 0 1.980878 -1.414123 0.062089 6 6 0 3.061426 -0.728170 0.504951 7 1 0 -1.100771 1.104328 -1.430086 8 1 0 3.953716 1.224871 0.885018 9 1 0 1.963262 2.502601 0.091913 10 6 0 -0.361111 1.418836 -0.700055 11 6 0 -0.361002 -1.407417 -0.723811 12 1 0 1.962788 -2.503853 0.054587 13 1 0 3.953305 -1.238449 0.867283 14 1 0 -0.462892 -2.461720 -0.493490 15 16 0 -1.598637 -0.006168 0.729476 16 1 0 -0.462668 2.469299 -0.451530 17 1 0 -1.100877 -1.079361 -1.447996 18 8 0 -2.944713 -0.007244 0.259566 19 8 0 -1.127093 -0.013597 2.073032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354427 0.000000 3 C 2.453236 1.457808 0.000000 4 C 2.851482 2.500156 1.459599 0.000000 5 C 2.434913 2.827079 2.500448 1.457744 0.000000 6 C 1.448384 2.435015 2.851815 2.453020 1.354342 7 H 4.610683 3.447111 2.177450 2.816732 4.250381 8 H 1.089543 2.137736 3.453977 3.939996 3.396114 9 H 2.136081 1.089902 2.182124 3.473972 3.916878 10 C 3.698743 2.469592 1.374193 2.452586 3.753856 11 C 4.216254 3.753688 2.452176 1.374504 2.470241 12 H 3.437182 3.916876 3.474167 2.182065 1.089906 13 H 2.180613 3.396226 3.940338 3.453805 2.137678 14 H 4.854332 4.617081 3.435835 2.146784 2.716273 15 S 4.721301 3.904384 2.766485 2.766492 3.903931 16 H 4.051545 2.715371 2.146689 3.436151 4.616892 17 H 4.941666 4.248977 2.815151 2.177828 3.448136 18 O 6.055573 5.129277 3.879541 3.877883 5.126378 19 O 4.528647 3.956400 3.249221 3.250505 3.957885 6 7 8 9 10 6 C 0.000000 7 H 4.942296 0.000000 8 H 2.180596 5.560762 0.000000 9 H 3.437215 3.695936 2.494699 0.000000 10 C 4.216092 1.085797 4.600850 2.684115 0.000000 11 C 3.699223 2.712000 5.304156 4.621240 2.826353 12 H 2.136091 4.960706 4.307759 5.006593 4.621415 13 H 1.089549 6.025793 2.463384 4.307776 5.303952 14 H 4.052518 3.741764 5.915882 5.556385 3.887383 15 S 4.721005 2.478866 5.689312 4.403128 2.367629 16 H 4.853648 1.796633 4.779060 2.486278 1.084228 17 H 4.611085 2.183762 6.025060 4.958903 2.710656 18 O 6.054226 2.736903 7.035455 5.515038 3.103155 19 O 4.529148 3.677266 5.362817 4.450436 3.213815 11 12 13 14 15 11 C 0.000000 12 H 2.684786 0.000000 13 H 4.601454 2.494771 0.000000 14 H 1.083967 2.487184 4.780260 0.000000 15 S 2.367970 4.402005 5.688723 2.969057 0.000000 16 H 3.887596 5.556188 5.915022 4.931198 2.968693 17 H 1.086038 3.697698 5.561527 1.796948 2.478082 18 O 3.098883 5.509867 7.033338 3.570852 1.425741 19 O 3.217447 4.452287 5.363258 3.608533 1.423922 16 17 18 19 16 H 0.000000 17 H 3.740754 0.000000 18 O 3.577634 2.732203 0.000000 19 O 3.602728 3.678883 2.567575 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 -2.853841 0.723701 -0.445218 2 6 0 -1.803343 1.412880 0.060705 3 6 0 -0.656659 0.728948 0.645990 4 6 0 -0.656296 -0.730650 0.644097 5 6 0 -1.801976 -1.414196 0.056560 6 6 0 -2.853011 -0.724681 -0.447558 7 1 0 1.176764 1.091846 1.763197 8 1 0 -3.721342 1.231373 -0.865712 9 1 0 -1.786233 2.502645 0.063127 10 6 0 0.484444 1.412654 0.990713 11 6 0 0.485521 -1.413698 0.989003 12 1 0 -1.783359 -2.503942 0.055392 13 1 0 -3.719711 -1.232006 -0.870136 14 1 0 0.602772 -2.465839 0.756115 15 16 0 1.811235 0.001093 -0.370457 16 1 0 0.600513 2.465358 0.758563 17 1 0 1.177814 -1.091916 1.761444 18 8 0 3.124906 -0.003716 0.183602 19 8 0 1.425592 0.005622 -1.741155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052907 0.7007903 0.6543548 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6913569628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400350850015E-02 A.U. after 15 cycles Convg = 0.3756D-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 0.000371339 -0.000396070 0.000121758 2 6 -0.000552149 0.000142006 -0.000246456 3 6 0.000338533 0.000208597 0.000272889 4 6 -0.000110536 -0.000314699 -0.000009018 5 6 -0.000687985 -0.000187826 -0.000277244 6 6 0.000445433 0.000447090 0.000163229 7 1 -0.000078361 -0.000005541 -0.000032462 8 1 -0.000004281 0.000002669 0.000015950 9 1 -0.000010765 0.000003542 0.000014326 10 6 -0.000060666 0.000119515 -0.000078845 11 6 0.000252504 0.000156729 0.000052784 12 1 -0.000003943 -0.000003188 -0.000003490 13 1 0.000001447 -0.000000238 0.000009235 14 1 0.000010740 0.000023874 0.000005100 15 16 0.000004339 -0.000026163 0.000024908 16 1 0.000044239 -0.000114235 -0.000015742 17 1 0.000038713 -0.000086026 -0.000004415 18 8 -0.000020835 0.000048737 0.000019688 19 8 0.000022234 -0.000018775 -0.000032195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687985 RMS 0.000196649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543425 RMS 0.000071080 Search for a saddle point. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02427 0.00074 0.00292 0.00338 0.00657 Eigenvalues --- 0.00785 0.00864 0.01001 0.01180 0.01198 Eigenvalues --- 0.01411 0.01557 0.01763 0.01901 0.01941 Eigenvalues --- 0.02033 0.02278 0.02624 0.02640 0.02787 Eigenvalues --- 0.02910 0.03767 0.04587 0.05289 0.05874 Eigenvalues --- 0.06128 0.07763 0.09664 0.10429 0.10920 Eigenvalues --- 0.11283 0.11439 0.15230 0.18363 0.18668 Eigenvalues --- 0.19670 0.19764 0.21815 0.25746 0.26073 Eigenvalues --- 0.26752 0.28118 0.32053 0.37078 0.38097 Eigenvalues --- 0.39285 0.39791 0.49795 0.50165 0.54514 Eigenvalues --- 0.67553 Eigenvectors required to have negative eigenvalues: R21 R18 D21 D19 R25 1 0.32390 0.32208 0.24930 0.22932 0.22466 R23 D37 R24 R11 R29 1 0.21605 -0.21603 0.20637 0.20226 0.19984 RFO step: Lambda0=6.675721494D-08 Lambda=-7.75649289D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384745 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55950 0.00043 0.00000 0.00292 0.00292 2.56242 R2 2.73705 -0.00020 0.00000 -0.00248 -0.00248 2.73457 R3 2.05894 0.00000 0.00000 -0.00007 -0.00007 2.05887 R4 2.75486 -0.00022 0.00000 -0.00270 -0.00270 2.75216 R5 2.05962 0.00000 0.00000 0.00000 0.00000 2.05961 R6 2.75824 0.00017 0.00000 0.00268 0.00269 2.76093 R7 2.59685 0.00006 0.00000 0.00010 0.00010 2.59695 R8 5.22790 0.00001 0.00000 -0.00469 -0.00469 5.22321 R9 2.75474 -0.00025 0.00000 -0.00206 -0.00206 2.75267 R10 2.59744 -0.00026 0.00000 -0.00163 -0.00162 2.59581 R11 5.22791 -0.00008 0.00000 0.00563 0.00564 5.23355 R12 2.55934 0.00054 0.00000 0.00307 0.00307 2.56241 R13 2.05962 0.00000 0.00000 -0.00004 -0.00004 2.05958 R14 2.05895 0.00000 0.00000 -0.00009 -0.00009 2.05886 R15 2.05186 0.00005 0.00000 0.00071 0.00071 2.05257 R16 4.68438 0.00003 0.00000 -0.00194 -0.00195 4.68243 R17 5.17200 -0.00002 0.00000 -0.00238 -0.00236 5.16964 R18 4.47417 0.00002 0.00000 -0.01068 -0.01068 4.46349 R19 2.04889 -0.00009 0.00000 -0.00070 -0.00069 2.04820 R20 2.04840 0.00000 0.00000 0.00059 0.00059 2.04899 R21 4.47481 0.00002 0.00000 0.01432 0.01432 4.48913 R22 2.05231 -0.00002 0.00000 -0.00113 -0.00113 2.05118 R23 5.61070 0.00000 0.00000 0.02005 0.02006 5.63076 R24 6.81914 -0.00002 0.00000 0.01949 0.01948 6.83862 R25 5.61002 -0.00002 0.00000 -0.01800 -0.01801 5.59200 R26 4.68290 0.00001 0.00000 0.00834 0.00834 4.69124 R27 2.69426 0.00000 0.00000 -0.00002 -0.00002 2.69424 R28 2.69082 -0.00001 0.00000 0.00009 0.00010 2.69092 R29 6.80817 -0.00001 0.00000 -0.02431 -0.02431 6.78386 R30 5.16312 0.00005 0.00000 0.02194 0.02194 5.18506 A1 2.10481 -0.00005 0.00000 -0.00026 -0.00026 2.10455 A2 2.12305 0.00002 0.00000 -0.00094 -0.00095 2.12211 A3 2.05531 0.00003 0.00000 0.00120 0.00120 2.05652 A4 2.11920 0.00001 0.00000 0.00029 0.00028 2.11948 A5 2.11973 0.00000 0.00000 -0.00117 -0.00117 2.11856 A6 2.04412 -0.00001 0.00000 0.00090 0.00090 2.04502 A7 2.05876 0.00008 0.00000 0.00033 0.00033 2.05909 A8 2.11818 0.00000 0.00000 0.00121 0.00121 2.11939 A9 2.31530 0.00000 0.00000 -0.00271 -0.00270 2.31260 A10 2.09168 -0.00008 0.00000 -0.00151 -0.00151 2.09018 A11 2.05922 -0.00002 0.00000 -0.00069 -0.00069 2.05853 A12 2.09073 0.00005 0.00000 0.00113 0.00114 2.09187 A13 2.11881 -0.00003 0.00000 -0.00072 -0.00072 2.11809 A14 2.31477 -0.00002 0.00000 0.00027 0.00028 2.31504 A15 2.11907 0.00002 0.00000 0.00052 0.00051 2.11958 A16 2.04412 -0.00002 0.00000 0.00084 0.00084 2.04495 A17 2.11987 -0.00001 0.00000 -0.00136 -0.00135 2.11851 A18 2.10477 -0.00004 0.00000 -0.00019 -0.00019 2.10458 A19 2.05533 0.00002 0.00000 0.00115 0.00115 2.05648 A20 2.12307 0.00002 0.00000 -0.00096 -0.00096 2.12212 A21 1.73303 -0.00001 0.00000 -0.00606 -0.00606 1.72696 A22 2.16631 0.00002 0.00000 0.00023 0.00021 2.16652 A23 2.11560 -0.00003 0.00000 -0.00095 -0.00095 2.11465 A24 1.95082 0.00002 0.00000 0.00041 0.00042 1.95124 A25 2.11565 -0.00001 0.00000 -0.00093 -0.00093 2.11473 A26 2.16611 0.00005 0.00000 0.00224 0.00223 2.16835 A27 1.95136 -0.00003 0.00000 -0.00075 -0.00075 1.95061 A28 1.05706 0.00000 0.00000 -0.00372 -0.00372 1.05334 A29 0.84952 0.00002 0.00000 0.00088 0.00088 0.85041 A30 0.98463 0.00000 0.00000 0.00009 0.00008 0.98472 A31 1.28294 0.00000 0.00000 -0.00184 -0.00185 1.28109 A32 0.76420 -0.00001 0.00000 0.00159 0.00159 0.76579 A33 1.12845 0.00001 0.00000 0.00101 0.00101 1.12946 A34 2.31863 0.00000 0.00000 0.00137 0.00135 2.31998 A35 1.68227 -0.00002 0.00000 -0.00394 -0.00394 1.67833 A36 1.12900 0.00002 0.00000 -0.00058 -0.00059 1.12841 A37 0.98487 0.00003 0.00000 0.00017 0.00016 0.98503 A38 0.76417 -0.00005 0.00000 -0.00254 -0.00254 0.76163 A39 1.28318 0.00002 0.00000 0.00185 0.00185 1.28502 A40 0.84978 -0.00004 0.00000 -0.00122 -0.00122 0.84856 A41 2.31640 -0.00002 0.00000 0.00438 0.00437 2.32077 A42 1.68333 0.00001 0.00000 -0.00175 -0.00175 1.68158 A43 1.18689 0.00000 0.00000 -0.00104 -0.00104 1.18584 A44 1.50558 0.00000 0.00000 -0.00266 -0.00265 1.50293 A45 0.64851 0.00000 0.00000 0.00226 0.00226 0.65077 A46 0.91241 0.00001 0.00000 0.00049 0.00049 0.91290 A47 2.43080 0.00001 0.00000 -0.00237 -0.00237 2.42843 A48 1.27909 0.00000 0.00000 -0.00031 -0.00031 1.27878 A49 1.61995 0.00000 0.00000 -0.00213 -0.00213 1.61782 A50 1.18654 0.00001 0.00000 0.00106 0.00106 1.18760 A51 1.87018 -0.00002 0.00000 -0.00158 -0.00158 1.86860 A52 1.98204 0.00000 0.00000 -0.00305 -0.00305 1.97900 A53 1.62011 -0.00002 0.00000 0.00147 0.00147 1.62157 A54 1.86578 0.00002 0.00000 0.00637 0.00637 1.87215 A55 1.98550 -0.00001 0.00000 -0.00116 -0.00116 1.98434 A56 1.95995 -0.00002 0.00000 -0.00037 -0.00037 1.95957 A57 0.64857 -0.00001 0.00000 -0.00277 -0.00276 0.64581 A58 1.79750 0.00002 0.00000 0.00787 0.00786 1.80536 A59 1.50545 -0.00001 0.00000 0.00289 0.00290 1.50834 A60 1.80368 -0.00001 0.00000 -0.00414 -0.00415 1.79952 A61 2.43460 -0.00002 0.00000 -0.00240 -0.00240 2.43221 A62 2.24419 0.00001 0.00000 -0.00019 -0.00021 2.24397 A63 1.05892 0.00000 0.00000 0.00393 0.00392 1.06284 A64 1.73305 0.00001 0.00000 0.00301 0.00299 1.73604 A65 0.82148 0.00001 0.00000 -0.00061 -0.00062 0.82086 A66 1.50597 -0.00001 0.00000 0.00076 0.00076 1.50673 D1 -0.02591 0.00000 0.00000 -0.00031 -0.00030 -0.02622 D2 3.13397 -0.00001 0.00000 -0.00118 -0.00117 3.13280 D3 3.12029 0.00001 0.00000 0.00037 0.00037 3.12066 D4 -0.00301 0.00000 0.00000 -0.00050 -0.00050 -0.00351 D5 0.00042 0.00000 0.00000 -0.00010 -0.00010 0.00033 D6 -3.13665 0.00001 0.00000 0.00042 0.00042 -3.13622 D7 3.13758 -0.00001 0.00000 -0.00076 -0.00075 3.13683 D8 0.00051 0.00000 0.00000 -0.00024 -0.00024 0.00028 D9 0.02476 0.00000 0.00000 0.00031 0.00031 0.02508 D10 2.98349 0.00001 0.00000 0.00033 0.00033 2.98382 D11 1.67860 0.00000 0.00000 0.00400 0.00400 1.68260 D12 -3.13436 0.00001 0.00000 0.00113 0.00113 -3.13324 D13 -0.17564 0.00002 0.00000 0.00114 0.00114 -0.17449 D14 -1.48052 0.00001 0.00000 0.00481 0.00481 -1.47571 D15 0.00057 0.00000 0.00000 0.00006 0.00006 0.00063 D16 2.96308 -0.00001 0.00000 -0.00169 -0.00169 2.96138 D17 -2.96103 -0.00001 0.00000 -0.00024 -0.00024 -2.96128 D18 0.00148 -0.00003 0.00000 -0.00200 -0.00200 -0.00052 D19 2.68293 0.00001 0.00000 -0.00150 -0.00150 2.68143 D20 -0.09474 0.00000 0.00000 -0.00049 -0.00049 -0.09523 D21 -0.64492 0.00004 0.00000 -0.00129 -0.00129 -0.64621 D22 2.86059 0.00002 0.00000 -0.00028 -0.00028 2.86032 D23 2.34282 0.00000 0.00000 0.00105 0.00105 2.34387 D24 -2.38439 -0.00001 0.00000 -0.00114 -0.00114 -2.38553 D25 -2.19890 -0.00001 0.00000 -0.00134 -0.00134 -2.20024 D26 1.43608 0.00001 0.00000 -0.00124 -0.00124 1.43484 D27 -2.87595 0.00000 0.00000 0.00090 0.00091 -2.87504 D28 2.46838 -0.00004 0.00000 -0.01022 -0.01021 2.45816 D29 -0.38856 -0.00002 0.00000 0.00011 0.00011 -0.38845 D30 -0.02542 -0.00001 0.00000 -0.00046 -0.00046 -0.02588 D31 3.13320 -0.00001 0.00000 -0.00015 -0.00015 3.13305 D32 -2.98490 0.00000 0.00000 0.00112 0.00112 -2.98378 D33 0.17372 0.00000 0.00000 0.00144 0.00144 0.17515 D34 -1.67937 0.00001 0.00000 0.00577 0.00577 -1.67361 D35 1.47925 0.00001 0.00000 0.00608 0.00608 1.48533 D36 -2.86237 0.00001 0.00000 0.00076 0.00075 -2.86162 D37 0.64162 0.00002 0.00000 -0.00103 -0.00104 0.64058 D38 0.09388 0.00000 0.00000 -0.00105 -0.00106 0.09283 D39 -2.68532 0.00000 0.00000 -0.00283 -0.00284 -2.68816 D40 2.87497 0.00002 0.00000 -0.00102 -0.00102 2.87395 D41 2.38388 0.00002 0.00000 -0.00210 -0.00210 2.38178 D42 -1.43754 0.00004 0.00000 -0.00242 -0.00241 -1.43995 D43 2.19802 0.00003 0.00000 -0.00275 -0.00275 2.19527 D44 -2.34422 0.00002 0.00000 0.00012 0.00013 -2.34409 D45 -2.45993 0.00003 0.00000 -0.00788 -0.00790 -2.46783 D46 0.39300 0.00002 0.00000 0.00044 0.00044 0.39344 D47 0.02558 0.00000 0.00000 0.00049 0.00049 0.02607 D48 -3.12071 0.00000 0.00000 -0.00004 -0.00004 -3.12076 D49 -3.13378 0.00000 0.00000 0.00018 0.00018 -3.13360 D50 0.00311 0.00000 0.00000 -0.00035 -0.00035 0.00276 D51 1.76358 -0.00001 0.00000 0.00904 0.00903 1.77261 D52 -1.71198 -0.00001 0.00000 0.00786 0.00785 -1.70414 D53 -1.82852 0.00002 0.00000 -0.00162 -0.00160 -1.83011 D54 -1.47714 0.00003 0.00000 0.00293 0.00293 -1.47421 D55 1.98734 0.00001 0.00000 0.00383 0.00383 1.99116 D56 1.47684 0.00001 0.00000 -0.00131 -0.00131 1.47553 D57 -1.98642 0.00001 0.00000 0.00086 0.00086 -1.98556 D58 -1.76611 0.00001 0.00000 0.00931 0.00932 -1.75680 D59 1.70812 0.00001 0.00000 0.00778 0.00778 1.71590 D60 0.04039 0.00001 0.00000 -0.00061 -0.00061 0.03978 D61 -0.91723 -0.00001 0.00000 -0.00023 -0.00021 -0.91744 D62 -2.06644 0.00002 0.00000 0.00184 0.00184 -2.06461 D63 -0.04002 0.00003 0.00000 0.00002 0.00001 -0.04000 D64 1.83028 0.00000 0.00000 -0.00237 -0.00239 1.82789 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.026977 0.001800 NO RMS Displacement 0.003848 0.001200 NO Predicted change in Energy=-3.857244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060498 0.719289 0.517629 2 6 0 1.977945 1.411966 0.085262 3 6 0 0.799199 0.732458 -0.434225 4 6 0 0.800684 -0.728496 -0.448105 5 6 0 1.981067 -1.414769 0.059397 6 6 0 3.062012 -0.727725 0.504564 7 1 0 -1.100805 1.101492 -1.432843 8 1 0 3.951012 1.225522 0.888762 9 1 0 1.959563 2.501649 0.096937 10 6 0 -0.362938 1.415934 -0.700412 11 6 0 -0.358574 -1.410877 -0.726279 12 1 0 1.965321 -2.504506 0.050734 13 1 0 3.953501 -1.238680 0.866766 14 1 0 -0.457608 -2.465873 -0.496419 15 16 0 -1.598049 -0.001214 0.729666 16 1 0 -0.466281 2.465394 -0.449987 17 1 0 -1.100995 -1.084801 -1.447849 18 8 0 -2.945825 0.007032 0.264761 19 8 0 -1.121809 -0.004182 2.071639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355973 0.000000 3 C 2.453502 1.456379 0.000000 4 C 2.852277 2.500400 1.461021 0.000000 5 C 2.435026 2.826855 2.500213 1.456652 0.000000 6 C 1.447074 2.435013 2.851979 2.453810 1.355967 7 H 4.611601 3.446700 2.177944 2.816776 4.249269 8 H 1.089508 2.138543 3.453597 3.940808 3.397009 9 H 2.136784 1.089901 2.181424 3.474753 3.916657 10 C 3.699845 2.469217 1.374248 2.452805 3.752939 11 C 4.216036 3.753180 2.453492 1.373646 2.468040 12 H 3.436605 3.916644 3.474617 2.181612 1.089884 13 H 2.180136 3.396983 3.940506 3.453901 2.138539 14 H 4.852898 4.616048 3.436969 2.145719 2.713095 15 S 4.718701 3.898726 2.764004 2.769477 3.906081 16 H 4.052571 2.714856 2.145869 3.436006 4.615696 17 H 4.943265 4.250193 2.817907 2.177803 3.446706 18 O 6.053690 5.123433 3.878148 3.884006 5.132052 19 O 4.519961 3.944571 3.242263 3.251111 3.958120 6 7 8 9 10 6 C 0.000000 7 H 4.942533 0.000000 8 H 2.180161 5.561123 0.000000 9 H 3.436627 3.696825 2.494264 0.000000 10 C 4.216340 1.086175 4.601292 2.684875 0.000000 11 C 3.698929 2.713327 5.303912 4.621612 2.826933 12 H 2.136737 4.960378 4.307943 5.006371 4.621131 13 H 1.089504 6.025830 2.464302 4.307956 5.304213 14 H 4.051031 3.743887 5.914478 5.556173 3.888316 15 S 4.721721 2.477833 5.685267 4.395596 2.361976 16 H 4.853455 1.796901 4.779331 2.486998 1.083863 17 H 4.611946 2.186344 6.026617 4.961451 2.712391 18 O 6.057349 2.735653 7.031390 5.505825 3.096428 19 O 4.525880 3.674826 5.352091 4.435480 3.205757 11 12 13 14 15 11 C 0.000000 12 H 2.683329 0.000000 13 H 4.600156 2.494211 0.000000 14 H 1.084278 2.484240 4.777255 0.000000 15 S 2.375547 4.407382 5.689449 2.979670 0.000000 16 H 3.887598 5.555476 5.915106 4.931493 2.959161 17 H 1.085440 3.696431 5.561390 1.796254 2.482497 18 O 3.112313 5.520233 7.036683 3.589690 1.425730 19 O 3.223300 4.457134 5.360455 3.618841 1.423975 16 17 18 19 16 H 0.000000 17 H 3.741988 0.000000 18 O 3.564063 2.743816 0.000000 19 O 3.589864 3.681707 2.567483 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 -2.850118 0.733419 -0.440804 2 6 0 -1.795636 1.414864 0.071409 3 6 0 -0.653596 0.722501 0.652285 4 6 0 -0.659072 -0.738459 0.640110 5 6 0 -1.806418 -1.411864 0.046849 6 6 0 -2.855542 -0.713589 -0.453546 7 1 0 1.180156 1.067744 1.775494 8 1 0 -3.714268 1.248990 -0.858486 9 1 0 -1.774228 2.504519 0.080262 10 6 0 0.490812 1.397410 1.003547 11 6 0 0.478790 -1.429391 0.978910 12 1 0 -1.793575 -2.501629 0.037148 13 1 0 -3.723400 -1.215196 -0.880432 14 1 0 0.589929 -2.480499 0.737087 15 16 0 1.810959 0.001610 -0.370456 16 1 0 0.612040 2.450768 0.778828 17 1 0 1.174733 -1.118464 1.751676 18 8 0 3.126613 -0.002700 0.178856 19 8 0 1.420631 0.023781 -1.739710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047532 0.7010919 0.6546242 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6998893768 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400914461267E-02 A.U. after 14 cycles Convg = 0.6706D-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 -0.000856424 0.000909967 -0.000329622 2 6 0.001121086 -0.000266099 0.000492941 3 6 -0.000139691 -0.000989687 -0.000168012 4 6 -0.000110872 0.000933865 0.000172781 5 6 0.001273135 0.000307109 0.000453441 6 6 -0.000892087 -0.000940143 -0.000377921 7 1 0.000070265 0.000022645 0.000027224 8 1 -0.000005838 0.000002194 -0.000005346 9 1 0.000007006 -0.000002537 -0.000017104 10 6 -0.000151546 0.000111257 -0.000120650 11 6 -0.000143549 -0.000275379 -0.000115898 12 1 0.000003566 0.000001458 0.000000185 13 1 -0.000007398 -0.000002061 -0.000005476 14 1 -0.000060501 0.000136395 0.000024059 15 16 -0.000017755 -0.000081649 0.000079217 16 1 -0.000012973 0.000150427 -0.000065114 17 1 -0.000118081 0.000108707 0.000006966 18 8 0.000045226 -0.000064647 -0.000028343 19 8 -0.000003567 -0.000061821 -0.000023327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273135 RMS 0.000401585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001105172 RMS 0.000144065 Search for a saddle point. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02456 -0.00250 0.00175 0.00353 0.00632 Eigenvalues --- 0.00737 0.00846 0.01068 0.01185 0.01205 Eigenvalues --- 0.01414 0.01545 0.01711 0.01919 0.01989 Eigenvalues --- 0.02034 0.02279 0.02617 0.02651 0.02798 Eigenvalues --- 0.02900 0.03759 0.04576 0.05299 0.05875 Eigenvalues --- 0.06114 0.07816 0.09830 0.10518 0.10920 Eigenvalues --- 0.11296 0.11440 0.15230 0.18384 0.18701 Eigenvalues --- 0.19674 0.19772 0.22141 0.25759 0.26075 Eigenvalues --- 0.26761 0.28118 0.32084 0.37261 0.38201 Eigenvalues --- 0.39497 0.39943 0.49797 0.50215 0.54556 Eigenvalues --- 0.67651 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R23 D19 1 0.34308 0.30308 0.24865 0.24289 0.22577 R24 D37 R11 R25 R29 1 0.21688 -0.21633 0.20599 0.19924 0.17736 RFO step: Lambda0=6.209810680D-07 Lambda=-2.50831680D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.02297843 RMS(Int)= 0.00085775 Iteration 2 RMS(Cart)= 0.00055583 RMS(Int)= 0.00035514 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00035514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56242 -0.00104 0.00000 -0.01706 -0.01691 2.54551 R2 2.73457 0.00043 0.00000 0.01576 0.01601 2.75058 R3 2.05887 -0.00001 0.00000 0.00037 0.00037 2.05924 R4 2.75216 0.00037 0.00000 0.01189 0.01180 2.76396 R5 2.05961 0.00000 0.00000 -0.00025 -0.00025 2.05937 R6 2.76093 -0.00051 0.00000 -0.02016 -0.02005 2.74088 R7 2.59695 0.00022 0.00000 0.01338 0.01367 2.61062 R8 5.22321 0.00000 0.00000 -0.04638 -0.04616 5.17705 R9 2.75267 0.00042 0.00000 0.01426 0.01411 2.76678 R10 2.59581 0.00029 0.00000 0.00313 0.00342 2.59923 R11 5.23355 0.00002 0.00000 0.00702 0.00694 5.24049 R12 2.56241 -0.00111 0.00000 -0.01779 -0.01769 2.54472 R13 2.05958 0.00000 0.00000 0.00029 0.00029 2.05987 R14 2.05886 -0.00001 0.00000 0.00047 0.00047 2.05933 R15 2.05257 -0.00007 0.00000 0.00172 0.00180 2.05437 R16 4.68243 0.00001 0.00000 -0.02853 -0.02964 4.65279 R17 5.16964 0.00003 0.00000 -0.04895 -0.04754 5.12209 R18 4.46349 0.00000 0.00000 -0.08182 -0.08232 4.38116 R19 2.04820 0.00007 0.00000 0.00078 0.00081 2.04901 R20 2.04899 -0.00006 0.00000 -0.00009 -0.00022 2.04877 R21 4.48913 -0.00003 0.00000 0.06126 0.06140 4.55054 R22 2.05118 0.00006 0.00000 -0.00074 -0.00079 2.05039 R23 5.63076 -0.00006 0.00000 0.08660 0.08693 5.71769 R24 6.83862 -0.00004 0.00000 0.02741 0.02714 6.86575 R25 5.59200 0.00005 0.00000 -0.09465 -0.09506 5.49695 R26 4.69124 0.00000 0.00000 0.04799 0.04801 4.73925 R27 2.69424 -0.00001 0.00000 -0.00108 -0.00125 2.69299 R28 2.69092 -0.00003 0.00000 -0.00069 -0.00044 2.69048 R29 6.78386 0.00005 0.00000 -0.07439 -0.07427 6.70959 R30 5.18506 -0.00007 0.00000 0.16698 0.16653 5.35159 A1 2.10455 0.00008 0.00000 0.00110 0.00122 2.10577 A2 2.12211 -0.00004 0.00000 0.00537 0.00531 2.12741 A3 2.05652 -0.00003 0.00000 -0.00647 -0.00653 2.04999 A4 2.11948 -0.00002 0.00000 -0.00701 -0.00722 2.11226 A5 2.11856 0.00001 0.00000 0.00880 0.00891 2.12747 A6 2.04502 0.00001 0.00000 -0.00179 -0.00168 2.04334 A7 2.05909 -0.00007 0.00000 0.00820 0.00819 2.06728 A8 2.11939 -0.00002 0.00000 -0.00778 -0.00772 2.11167 A9 2.31260 -0.00001 0.00000 -0.00422 -0.00438 2.30822 A10 2.09018 0.00009 0.00000 0.00030 0.00024 2.09042 A11 2.05853 -0.00002 0.00000 -0.00249 -0.00220 2.05632 A12 2.09187 0.00001 0.00000 0.00322 0.00342 2.09529 A13 2.11809 0.00002 0.00000 0.00279 0.00212 2.12021 A14 2.31504 0.00002 0.00000 0.01875 0.01880 2.33384 A15 2.11958 -0.00003 0.00000 -0.00269 -0.00303 2.11655 A16 2.04495 0.00002 0.00000 -0.00460 -0.00444 2.04052 A17 2.11851 0.00001 0.00000 0.00734 0.00750 2.12602 A18 2.10458 0.00006 0.00000 0.00251 0.00257 2.10715 A19 2.05648 -0.00003 0.00000 -0.00702 -0.00705 2.04943 A20 2.12212 -0.00004 0.00000 0.00449 0.00445 2.12656 A21 1.72696 0.00000 0.00000 -0.04010 -0.04093 1.68604 A22 2.16652 -0.00004 0.00000 -0.00583 -0.00606 2.16046 A23 2.11465 0.00006 0.00000 0.00103 0.00102 2.11567 A24 1.95124 -0.00001 0.00000 -0.00220 -0.00210 1.94914 A25 2.11473 0.00004 0.00000 0.00340 0.00336 2.11808 A26 2.16835 -0.00004 0.00000 -0.00028 0.00003 2.16838 A27 1.95061 0.00000 0.00000 -0.00047 -0.00078 1.94983 A28 1.05334 0.00000 0.00000 -0.01221 -0.01235 1.04099 A29 0.85041 0.00002 0.00000 0.00896 0.00909 0.85950 A30 0.98472 -0.00004 0.00000 -0.00103 -0.00116 0.98356 A31 1.28109 -0.00005 0.00000 -0.00916 -0.00931 1.27179 A32 0.76579 0.00006 0.00000 0.01405 0.01428 0.78007 A33 1.12946 -0.00002 0.00000 -0.00095 -0.00081 1.12864 A34 2.31998 0.00002 0.00000 0.00481 0.00363 2.32361 A35 1.67833 -0.00001 0.00000 -0.01797 -0.01809 1.66024 A36 1.12841 -0.00002 0.00000 0.00232 0.00240 1.13081 A37 0.98503 -0.00004 0.00000 0.00423 0.00423 0.98926 A38 0.76163 0.00006 0.00000 -0.00694 -0.00702 0.75461 A39 1.28502 -0.00004 0.00000 0.01161 0.01175 1.29677 A40 0.84856 0.00006 0.00000 -0.00359 -0.00348 0.84508 A41 2.32077 0.00003 0.00000 0.04418 0.04338 2.36416 A42 1.68158 -0.00002 0.00000 -0.02675 -0.02675 1.65483 A43 1.18584 -0.00001 0.00000 -0.00283 -0.00280 1.18304 A44 1.50293 -0.00001 0.00000 -0.01165 -0.01159 1.49133 A45 0.65077 -0.00001 0.00000 0.01146 0.01158 0.66235 A46 0.91290 -0.00002 0.00000 -0.00231 -0.00208 0.91082 A47 2.42843 0.00000 0.00000 0.00598 0.00543 2.43386 A48 1.27878 -0.00001 0.00000 0.00217 0.00211 1.28089 A49 1.61782 -0.00001 0.00000 -0.00614 -0.00622 1.61160 A50 1.18760 -0.00002 0.00000 0.00152 0.00171 1.18931 A51 1.86860 0.00000 0.00000 -0.02174 -0.02185 1.84675 A52 1.97900 0.00001 0.00000 0.00002 -0.00004 1.97895 A53 1.62157 0.00000 0.00000 0.01026 0.01035 1.63192 A54 1.87215 -0.00002 0.00000 0.05540 0.05532 1.92747 A55 1.98434 0.00001 0.00000 -0.02957 -0.02957 1.95477 A56 1.95957 0.00000 0.00000 0.00204 0.00212 1.96169 A57 0.64581 0.00001 0.00000 -0.01112 -0.01116 0.63465 A58 1.80536 -0.00002 0.00000 0.06447 0.06432 1.86968 A59 1.50834 -0.00001 0.00000 0.00940 0.00975 1.51809 A60 1.79952 0.00000 0.00000 -0.04467 -0.04492 1.75461 A61 2.43221 0.00003 0.00000 -0.03496 -0.03494 2.39727 A62 2.24397 0.00000 0.00000 -0.00318 -0.00356 2.24041 A63 1.06284 -0.00002 0.00000 -0.00198 -0.00219 1.06065 A64 1.73604 -0.00002 0.00000 0.00377 0.00294 1.73898 A65 0.82086 -0.00001 0.00000 -0.01028 -0.01098 0.80988 A66 1.50673 0.00000 0.00000 0.00639 0.00653 1.51326 D1 -0.02622 0.00001 0.00000 -0.00890 -0.00884 -0.03506 D2 3.13280 0.00003 0.00000 -0.00932 -0.00932 3.12348 D3 3.12066 0.00000 0.00000 -0.00795 -0.00789 3.11278 D4 -0.00351 0.00001 0.00000 -0.00836 -0.00836 -0.01187 D5 0.00033 -0.00001 0.00000 -0.00285 -0.00277 -0.00245 D6 -3.13622 -0.00002 0.00000 0.00230 0.00228 -3.13394 D7 3.13683 0.00001 0.00000 -0.00374 -0.00366 3.13317 D8 0.00028 0.00000 0.00000 0.00141 0.00140 0.00168 D9 0.02508 0.00000 0.00000 0.01403 0.01393 0.03900 D10 2.98382 0.00001 0.00000 0.01858 0.01850 3.00232 D11 1.68260 0.00003 0.00000 0.04864 0.04865 1.73126 D12 -3.13324 -0.00001 0.00000 0.01453 0.01449 -3.11875 D13 -0.17449 0.00000 0.00000 0.01908 0.01906 -0.15544 D14 -1.47571 0.00001 0.00000 0.04914 0.04921 -1.42649 D15 0.00063 -0.00003 0.00000 -0.00771 -0.00762 -0.00699 D16 2.96138 0.00002 0.00000 0.01399 0.01419 2.97557 D17 -2.96128 -0.00003 0.00000 -0.01128 -0.01126 -2.97253 D18 -0.00052 0.00003 0.00000 0.01042 0.01055 0.01003 D19 2.68143 0.00001 0.00000 -0.02570 -0.02526 2.65618 D20 -0.09523 -0.00001 0.00000 -0.00095 -0.00093 -0.09616 D21 -0.64621 0.00001 0.00000 -0.02028 -0.01983 -0.66603 D22 2.86032 -0.00001 0.00000 0.00446 0.00450 2.86481 D23 2.34387 -0.00004 0.00000 -0.01776 -0.01780 2.32607 D24 -2.38553 -0.00003 0.00000 -0.02688 -0.02681 -2.41234 D25 -2.20024 -0.00002 0.00000 -0.02957 -0.02945 -2.22969 D26 1.43484 0.00001 0.00000 -0.02472 -0.02471 1.41012 D27 -2.87504 -0.00005 0.00000 -0.02062 -0.02049 -2.89553 D28 2.45816 0.00006 0.00000 -0.10948 -0.10929 2.34887 D29 -0.38845 0.00000 0.00000 -0.05038 -0.05017 -0.43862 D30 -0.02588 0.00003 0.00000 -0.00359 -0.00364 -0.02952 D31 3.13305 0.00003 0.00000 -0.00625 -0.00623 3.12682 D32 -2.98378 -0.00002 0.00000 -0.02567 -0.02591 -3.00969 D33 0.17515 -0.00002 0.00000 -0.02833 -0.02850 0.14665 D34 -1.67361 -0.00002 0.00000 0.01382 0.01379 -1.65982 D35 1.48533 -0.00002 0.00000 0.01117 0.01119 1.49652 D36 -2.86162 -0.00002 0.00000 -0.00277 -0.00292 -2.86454 D37 0.64058 -0.00006 0.00000 -0.01204 -0.01211 0.62847 D38 0.09283 0.00003 0.00000 0.01914 0.01926 0.11208 D39 -2.68816 -0.00001 0.00000 0.00987 0.01007 -2.67809 D40 2.87395 0.00001 0.00000 -0.00387 -0.00386 2.87009 D41 2.38178 0.00003 0.00000 -0.00940 -0.00936 2.37242 D42 -1.43995 -0.00004 0.00000 -0.02058 -0.02054 -1.46049 D43 2.19527 0.00001 0.00000 -0.01237 -0.01240 2.18286 D44 -2.34409 0.00000 0.00000 -0.00849 -0.00827 -2.35236 D45 -2.46783 -0.00004 0.00000 -0.07472 -0.07664 -2.54447 D46 0.39344 -0.00001 0.00000 -0.02679 -0.02670 0.36674 D47 0.02607 -0.00002 0.00000 0.00915 0.00911 0.03518 D48 -3.12076 -0.00001 0.00000 0.00378 0.00379 -3.11697 D49 -3.13360 -0.00001 0.00000 0.01180 0.01170 -3.12189 D50 0.00276 0.00000 0.00000 0.00642 0.00638 0.00914 D51 1.77261 -0.00005 0.00000 0.06259 0.06172 1.83432 D52 -1.70414 -0.00002 0.00000 0.04056 0.04010 -1.66404 D53 -1.83011 -0.00002 0.00000 -0.01234 -0.01121 -1.84132 D54 -1.47421 0.00002 0.00000 0.00917 0.00902 -1.46519 D55 1.99116 0.00001 0.00000 0.03193 0.03153 2.02270 D56 1.47553 -0.00003 0.00000 -0.01779 -0.01762 1.45791 D57 -1.98556 0.00000 0.00000 -0.00965 -0.00945 -1.99501 D58 -1.75680 0.00003 0.00000 0.05622 0.05593 -1.70086 D59 1.71590 -0.00001 0.00000 0.04700 0.04677 1.76267 D60 0.03978 0.00001 0.00000 0.00757 0.00738 0.04716 D61 -0.91744 0.00002 0.00000 0.00453 0.00604 -0.91140 D62 -2.06461 -0.00001 0.00000 0.00561 0.00549 -2.05911 D63 -0.04000 -0.00001 0.00000 -0.00300 -0.00275 -0.04276 D64 1.82789 0.00000 0.00000 0.00058 0.00055 1.82843 Item Value Threshold Converged? Maximum Force 0.001105 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.220154 0.001800 NO RMS Displacement 0.022997 0.001200 NO Predicted change in Energy=-2.137722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052572 0.726071 0.517003 2 6 0 1.967980 1.408803 0.102255 3 6 0 0.793204 0.712027 -0.420885 4 6 0 0.801014 -0.738256 -0.438373 5 6 0 1.994948 -1.421204 0.063370 6 6 0 3.066348 -0.729250 0.495403 7 1 0 -1.097603 1.083713 -1.444279 8 1 0 3.945287 1.231567 0.884411 9 1 0 1.929450 2.497649 0.125306 10 6 0 -0.376450 1.395043 -0.692706 11 6 0 -0.350059 -1.429709 -0.736368 12 1 0 1.979372 -2.511109 0.056658 13 1 0 3.968260 -1.227948 0.849535 14 1 0 -0.447110 -2.486328 -0.513781 15 16 0 -1.600332 0.023912 0.720499 16 1 0 -0.484949 2.444866 -0.444134 17 1 0 -1.088477 -1.102570 -1.460929 18 8 0 -2.952858 0.123532 0.282817 19 8 0 -1.102679 -0.001199 2.054196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347026 0.000000 3 C 2.446339 1.462625 0.000000 4 C 2.850704 2.502789 1.450409 0.000000 5 C 2.436215 2.830403 2.495869 1.464119 0.000000 6 C 1.455547 2.435621 2.843245 2.450257 1.346607 7 H 4.604181 3.448948 2.181888 2.817119 4.255759 8 H 1.089704 2.133758 3.450992 3.939088 3.393395 9 H 2.133850 1.089771 2.185824 3.473065 3.919889 10 C 3.697176 2.475582 1.381481 2.449912 3.758514 11 C 4.218557 3.759487 2.448185 1.375454 2.477642 12 H 3.441367 3.920194 3.467512 2.185542 1.090037 13 H 2.183404 3.392935 3.931723 3.453977 2.132924 14 H 4.861049 4.624306 3.431688 2.149245 2.726030 15 S 4.709985 3.877241 2.739575 2.773148 3.930167 16 H 4.048715 2.718240 2.153358 3.433074 4.621033 17 H 4.940084 4.253524 2.813392 2.179110 3.454348 18 O 6.040123 5.089123 3.856748 3.918463 5.187981 19 O 4.489765 3.902194 3.198294 3.221832 3.946529 6 7 8 9 10 6 C 0.000000 7 H 4.938388 0.000000 8 H 2.183727 5.556563 0.000000 9 H 3.441276 3.691322 2.498560 0.000000 10 C 4.216287 1.087128 4.603415 2.683665 0.000000 11 C 3.698612 2.716109 5.306534 4.621989 2.825213 12 H 2.132846 4.964205 4.307855 5.009477 4.622712 13 H 1.089750 6.022318 2.459870 4.308285 5.304252 14 H 4.055879 3.746220 5.922063 5.558461 3.886135 15 S 4.732422 2.462149 5.677956 4.351205 2.318412 16 H 4.854838 1.796767 4.781644 2.481204 1.084292 17 H 4.607512 2.186366 6.023918 4.958387 2.708361 18 O 6.083031 2.710495 7.012422 5.431222 3.034183 19 O 4.510064 3.662838 5.326355 4.377060 3.165813 11 12 13 14 15 11 C 0.000000 12 H 2.687855 0.000000 13 H 4.604744 2.496163 0.000000 14 H 1.084162 2.492755 4.789326 0.000000 15 S 2.408041 4.436361 5.709030 3.025670 0.000000 16 H 3.887921 5.557460 5.915591 4.931831 2.908860 17 H 1.085020 3.701182 5.560984 1.795334 2.507904 18 O 3.197790 5.596372 7.074570 3.704688 1.425067 19 O 3.224023 4.448465 5.354488 3.633201 1.423741 16 17 18 19 16 H 0.000000 17 H 3.739308 0.000000 18 O 3.465202 2.831942 0.000000 19 O 3.550560 3.683656 2.564470 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 -2.829511 0.792234 -0.414361 2 6 0 -1.758978 1.432468 0.094107 3 6 0 -0.633002 0.688207 0.657599 4 6 0 -0.671170 -0.761014 0.613014 5 6 0 -1.845455 -1.395397 0.011137 6 6 0 -2.873988 -0.662054 -0.455423 7 1 0 1.198244 0.974359 1.808814 8 1 0 -3.687485 1.332600 -0.813534 9 1 0 -1.697114 2.520181 0.119672 10 6 0 0.531230 1.332667 1.028714 11 6 0 0.445140 -1.490157 0.950766 12 1 0 -1.852343 -2.484728 -0.027480 13 1 0 -3.762244 -1.125108 -0.884534 14 1 0 0.534364 -2.538664 0.689842 15 16 0 1.811953 -0.006687 -0.364452 16 1 0 0.676031 2.389083 0.831972 17 1 0 1.143946 -1.209985 1.732075 18 8 0 3.136662 0.044037 0.158415 19 8 0 1.397056 0.034405 -1.725779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0162861 0.7025635 0.6544046 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8787853626 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.449644473122E-02 A.U. after 17 cycles Convg = 0.9317D-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 0.007153922 -0.007625376 0.002573108 2 6 -0.009360836 0.001484019 -0.003701218 3 6 -0.001309682 0.009241426 -0.000438131 4 6 0.001818748 -0.006369343 -0.000503772 5 6 -0.009934981 -0.002836508 -0.003406420 6 6 0.006863303 0.007774986 0.003132057 7 1 0.000451491 0.000278325 -0.000357160 8 1 0.000037048 -0.000090794 0.000140273 9 1 0.000011453 -0.000016461 -0.000186732 10 6 0.002893269 -0.002482854 0.001489000 11 6 0.000347677 0.001241732 0.001181921 12 1 0.000030747 0.000032666 -0.000208757 13 1 0.000106777 0.000087583 -0.000006199 14 1 0.000209107 0.000522916 0.000281975 15 16 0.001111394 -0.000553747 -0.001253932 16 1 0.000390378 -0.000141601 -0.000044179 17 1 -0.000127360 0.000345853 0.000723801 18 8 -0.000698887 -0.000894874 -0.000395044 19 8 0.000006432 0.000002052 0.000979409 ------------------------------------------------------------------- Cartesian Forces: Max 0.009934981 RMS 0.003281346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008610603 RMS 0.001180995 Search for a saddle point. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 28 29 30 31 32 33 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02777 -0.00854 0.00168 0.00302 0.00493 Eigenvalues --- 0.00670 0.00814 0.01029 0.01142 0.01184 Eigenvalues --- 0.01381 0.01498 0.01676 0.01924 0.01981 Eigenvalues --- 0.02043 0.02277 0.02608 0.02658 0.02813 Eigenvalues --- 0.02895 0.03740 0.04559 0.05298 0.05865 Eigenvalues --- 0.06123 0.07993 0.10197 0.10537 0.10920 Eigenvalues --- 0.11352 0.11441 0.15226 0.18427 0.18685 Eigenvalues --- 0.19632 0.19746 0.23027 0.25782 0.26076 Eigenvalues --- 0.26804 0.28117 0.32285 0.37813 0.38341 Eigenvalues --- 0.39563 0.40804 0.49792 0.50238 0.54565 Eigenvalues --- 0.67835 Eigenvectors required to have negative eigenvalues: R18 R21 D21 D55 R29 1 0.31381 0.30291 0.24469 -0.21689 0.21604 R11 D19 R8 R25 R24 1 0.21209 0.20957 0.20254 0.19729 0.19365 RFO step: Lambda0=9.874640572D-05 Lambda=-8.63554898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.03067891 RMS(Int)= 0.00077634 Iteration 2 RMS(Cart)= 0.00072099 RMS(Int)= 0.00034244 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00034244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54551 0.00859 0.00000 0.02708 0.02714 2.57265 R2 2.75058 -0.00385 0.00000 -0.01800 -0.01782 2.73276 R3 2.05924 0.00004 0.00000 -0.00057 -0.00057 2.05867 R4 2.76396 -0.00329 0.00000 -0.01739 -0.01750 2.74646 R5 2.05937 -0.00002 0.00000 -0.00102 -0.00102 2.05835 R6 2.74088 0.00379 0.00000 0.02512 0.02476 2.76563 R7 2.61062 -0.00359 0.00000 -0.02093 -0.02074 2.58988 R8 5.17705 -0.00037 0.00000 -0.00398 -0.00395 5.17309 R9 2.76678 -0.00314 0.00000 -0.01843 -0.01848 2.74830 R10 2.59923 -0.00165 0.00000 -0.01417 -0.01404 2.58520 R11 5.24049 -0.00022 0.00000 0.01222 0.01260 5.25308 R12 2.54472 0.00861 0.00000 0.02708 0.02720 2.57192 R13 2.05987 -0.00003 0.00000 -0.00125 -0.00125 2.05862 R14 2.05933 0.00005 0.00000 -0.00051 -0.00051 2.05882 R15 2.05437 0.00015 0.00000 -0.00203 -0.00201 2.05237 R16 4.65279 -0.00015 0.00000 0.03802 0.03853 4.69131 R17 5.12209 0.00048 0.00000 0.18029 0.17985 5.30194 R18 4.38116 0.00018 0.00000 0.03453 0.03465 4.41582 R19 2.04901 -0.00009 0.00000 0.00370 0.00393 2.05295 R20 2.04877 -0.00020 0.00000 -0.00057 -0.00011 2.04866 R21 4.55054 -0.00024 0.00000 0.05215 0.05196 4.60250 R22 2.05039 -0.00011 0.00000 -0.00102 -0.00092 2.04948 R23 5.71769 -0.00039 0.00000 0.07133 0.07115 5.78884 R24 6.86575 0.00003 0.00000 0.04574 0.04523 6.91098 R25 5.49695 -0.00007 0.00000 0.03960 0.03969 5.53664 R26 4.73925 -0.00045 0.00000 -0.01704 -0.01691 4.72234 R27 2.69299 0.00056 0.00000 -0.00142 -0.00085 2.69213 R28 2.69048 0.00082 0.00000 0.00301 0.00372 2.69420 R29 6.70959 0.00018 0.00000 -0.01294 -0.01348 6.69611 R30 5.35159 -0.00051 0.00000 0.09060 0.09057 5.44216 A1 2.10577 -0.00057 0.00000 0.00008 -0.00011 2.10566 A2 2.12741 0.00041 0.00000 -0.00523 -0.00515 2.12226 A3 2.04999 0.00016 0.00000 0.00510 0.00517 2.05516 A4 2.11226 0.00036 0.00000 -0.00059 -0.00104 2.11122 A5 2.12747 -0.00011 0.00000 -0.00641 -0.00619 2.12129 A6 2.04334 -0.00025 0.00000 0.00700 0.00722 2.05056 A7 2.06728 0.00016 0.00000 -0.00175 -0.00230 2.06498 A8 2.11167 0.00003 0.00000 0.00160 0.00241 2.11408 A9 2.30822 0.00002 0.00000 -0.03682 -0.03697 2.27125 A10 2.09042 -0.00021 0.00000 -0.00181 -0.00213 2.08829 A11 2.05632 0.00050 0.00000 0.00217 0.00203 2.05835 A12 2.09529 -0.00044 0.00000 -0.00023 -0.00060 2.09469 A13 2.12021 -0.00010 0.00000 0.00296 0.00294 2.12315 A14 2.33384 -0.00010 0.00000 0.01841 0.01835 2.35219 A15 2.11655 0.00015 0.00000 -0.00146 -0.00180 2.11475 A16 2.04052 -0.00013 0.00000 0.00675 0.00691 2.04743 A17 2.12602 -0.00002 0.00000 -0.00520 -0.00504 2.12098 A18 2.10715 -0.00060 0.00000 -0.00006 -0.00017 2.10697 A19 2.04943 0.00018 0.00000 0.00518 0.00523 2.05466 A20 2.12656 0.00043 0.00000 -0.00516 -0.00511 2.12146 A21 1.68604 0.00031 0.00000 -0.02142 -0.02165 1.66438 A22 2.16046 0.00033 0.00000 0.00589 0.00557 2.16603 A23 2.11567 -0.00041 0.00000 0.00103 0.00136 2.11702 A24 1.94914 -0.00003 0.00000 -0.00495 -0.00497 1.94418 A25 2.11808 -0.00030 0.00000 -0.00019 -0.00004 2.11804 A26 2.16838 0.00005 0.00000 0.01225 0.01142 2.17979 A27 1.94983 0.00017 0.00000 -0.00132 -0.00126 1.94857 A28 1.04099 0.00016 0.00000 -0.02615 -0.02622 1.01478 A29 0.85950 -0.00058 0.00000 -0.00544 -0.00554 0.85396 A30 0.98356 0.00038 0.00000 -0.00170 -0.00189 0.98167 A31 1.27179 0.00043 0.00000 -0.00669 -0.00671 1.26508 A32 0.78007 -0.00074 0.00000 -0.00632 -0.00620 0.77388 A33 1.12864 0.00013 0.00000 0.00168 0.00137 1.13001 A34 2.32361 -0.00042 0.00000 0.05608 0.05572 2.37933 A35 1.66024 0.00030 0.00000 -0.05547 -0.05493 1.60531 A36 1.13081 -0.00010 0.00000 -0.00914 -0.00945 1.12137 A37 0.98926 0.00000 0.00000 -0.00414 -0.00432 0.98494 A38 0.75461 -0.00035 0.00000 -0.00991 -0.00978 0.74484 A39 1.29677 0.00008 0.00000 -0.00422 -0.00432 1.29246 A40 0.84508 -0.00028 0.00000 -0.00037 -0.00061 0.84446 A41 2.36416 -0.00039 0.00000 0.04936 0.04875 2.41291 A42 1.65483 0.00023 0.00000 -0.04855 -0.04791 1.60693 A43 1.18304 -0.00003 0.00000 -0.01712 -0.01753 1.16551 A44 1.49133 0.00000 0.00000 -0.02438 -0.02466 1.46668 A45 0.66235 0.00002 0.00000 -0.00631 -0.00623 0.65611 A46 0.91082 0.00002 0.00000 -0.01309 -0.01337 0.89745 A47 2.43386 -0.00009 0.00000 -0.04619 -0.04682 2.38704 A48 1.28089 -0.00007 0.00000 -0.01376 -0.01404 1.26685 A49 1.61160 -0.00009 0.00000 -0.02025 -0.02038 1.59123 A50 1.18931 0.00003 0.00000 -0.01075 -0.01100 1.17830 A51 1.84675 0.00028 0.00000 0.04983 0.04983 1.89658 A52 1.97895 -0.00013 0.00000 -0.04216 -0.04221 1.93674 A53 1.63192 -0.00006 0.00000 -0.01580 -0.01604 1.61588 A54 1.92747 -0.00018 0.00000 0.03775 0.03765 1.96513 A55 1.95477 0.00001 0.00000 -0.03110 -0.03108 1.92369 A56 1.96169 -0.00008 0.00000 -0.02190 -0.02203 1.93966 A57 0.63465 0.00004 0.00000 -0.00890 -0.00897 0.62569 A58 1.86968 -0.00015 0.00000 0.02022 0.02047 1.89015 A59 1.51809 0.00002 0.00000 -0.01513 -0.01536 1.50273 A60 1.75461 0.00034 0.00000 0.03367 0.03380 1.78841 A61 2.39727 0.00002 0.00000 -0.03043 -0.03115 2.36612 A62 2.24041 0.00005 0.00000 -0.00339 -0.00373 2.23668 A63 1.06065 0.00017 0.00000 -0.01469 -0.01485 1.04580 A64 1.73898 0.00022 0.00000 0.01857 0.01820 1.75718 A65 0.80988 -0.00003 0.00000 -0.03106 -0.03047 0.77941 A66 1.51326 -0.00016 0.00000 0.00022 0.00000 1.51326 D1 -0.03506 -0.00007 0.00000 -0.02449 -0.02458 -0.05964 D2 3.12348 -0.00013 0.00000 -0.02448 -0.02457 3.09891 D3 3.11278 0.00007 0.00000 -0.01458 -0.01467 3.09811 D4 -0.01187 0.00001 0.00000 -0.01457 -0.01466 -0.02653 D5 -0.00245 0.00008 0.00000 -0.01749 -0.01753 -0.01998 D6 -3.13394 0.00004 0.00000 -0.01286 -0.01288 3.13637 D7 3.13317 -0.00005 0.00000 -0.02700 -0.02710 3.10607 D8 0.00168 -0.00009 0.00000 -0.02237 -0.02245 -0.02077 D9 0.03900 -0.00002 0.00000 0.06233 0.06221 0.10122 D10 3.00232 -0.00018 0.00000 0.04963 0.04950 3.05182 D11 1.73126 -0.00041 0.00000 0.04129 0.04130 1.77256 D12 -3.11875 0.00004 0.00000 0.06219 0.06209 -3.05666 D13 -0.15544 -0.00013 0.00000 0.04949 0.04938 -0.10606 D14 -1.42649 -0.00035 0.00000 0.04116 0.04118 -1.38532 D15 -0.00699 0.00012 0.00000 -0.05839 -0.05843 -0.06542 D16 2.97557 -0.00017 0.00000 -0.02413 -0.02409 2.95149 D17 -2.97253 0.00026 0.00000 -0.04620 -0.04639 -3.01892 D18 0.01003 -0.00004 0.00000 -0.01194 -0.01204 -0.00201 D19 2.65618 -0.00025 0.00000 0.04339 0.04349 2.69966 D20 -0.09616 0.00010 0.00000 0.03814 0.03816 -0.05800 D21 -0.66603 -0.00038 0.00000 0.03054 0.03060 -0.63544 D22 2.86481 -0.00003 0.00000 0.02528 0.02527 2.89008 D23 2.32607 0.00036 0.00000 0.02397 0.02436 2.35043 D24 -2.41234 0.00037 0.00000 0.00376 0.00373 -2.40861 D25 -2.22969 0.00022 0.00000 -0.00142 -0.00141 -2.23110 D26 1.41012 -0.00024 0.00000 0.02785 0.02813 1.43825 D27 -2.89553 0.00033 0.00000 0.00579 0.00594 -2.88959 D28 2.34887 -0.00003 0.00000 -0.01295 -0.01428 2.33460 D29 -0.43862 0.00010 0.00000 0.00427 0.00455 -0.43407 D30 -0.02952 -0.00013 0.00000 0.01902 0.01896 -0.01056 D31 3.12682 -0.00007 0.00000 0.01236 0.01228 3.13911 D32 -3.00969 0.00020 0.00000 -0.01545 -0.01564 -3.02532 D33 0.14665 0.00026 0.00000 -0.02211 -0.02231 0.12434 D34 -1.65982 0.00005 0.00000 0.01771 0.01786 -1.64196 D35 1.49652 0.00011 0.00000 0.01105 0.01119 1.50771 D36 -2.86454 0.00003 0.00000 -0.01895 -0.01899 -2.88353 D37 0.62847 0.00027 0.00000 -0.05765 -0.05786 0.57061 D38 0.11208 -0.00022 0.00000 0.01650 0.01656 0.12864 D39 -2.67809 0.00002 0.00000 -0.02219 -0.02231 -2.70040 D40 2.87009 -0.00013 0.00000 0.00576 0.00553 2.87562 D41 2.37242 -0.00024 0.00000 0.00724 0.00692 2.37933 D42 -1.46049 0.00032 0.00000 -0.01504 -0.01557 -1.47606 D43 2.18286 -0.00011 0.00000 0.01229 0.01202 2.19489 D44 -2.35236 -0.00002 0.00000 -0.00484 -0.00524 -2.35759 D45 -2.54447 0.00058 0.00000 0.04238 0.04401 -2.50045 D46 0.36674 0.00008 0.00000 0.02431 0.02401 0.39075 D47 0.03518 0.00001 0.00000 0.01962 0.01957 0.05475 D48 -3.11697 0.00005 0.00000 0.01484 0.01480 -3.10217 D49 -3.12189 -0.00006 0.00000 0.02671 0.02664 -3.09526 D50 0.00914 -0.00002 0.00000 0.02193 0.02187 0.03101 D51 1.83432 0.00047 0.00000 -0.00884 -0.00946 1.82487 D52 -1.66404 0.00007 0.00000 -0.00310 -0.00359 -1.66763 D53 -1.84132 0.00012 0.00000 -0.01511 -0.01536 -1.85668 D54 -1.46519 -0.00039 0.00000 0.03123 0.03099 -1.43420 D55 2.02270 -0.00017 0.00000 0.02447 0.02428 2.04697 D56 1.45791 0.00021 0.00000 -0.02367 -0.02328 1.43463 D57 -1.99501 0.00000 0.00000 0.01315 0.01326 -1.98175 D58 -1.70086 -0.00049 0.00000 0.02917 0.03004 -1.67082 D59 1.76267 -0.00019 0.00000 -0.00616 -0.00550 1.75717 D60 0.04716 -0.00026 0.00000 0.01010 0.00985 0.05701 D61 -0.91140 -0.00004 0.00000 0.01593 0.01493 -0.89647 D62 -2.05911 0.00016 0.00000 0.03865 0.03800 -2.02111 D63 -0.04276 -0.00001 0.00000 -0.01352 -0.01336 -0.05612 D64 1.82843 -0.00015 0.00000 0.01332 0.01329 1.84173 Item Value Threshold Converged? Maximum Force 0.008611 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.157267 0.001800 NO RMS Displacement 0.030855 0.001200 NO Predicted change in Energy=-1.178771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.043059 0.718789 0.537971 2 6 0 1.938422 1.405772 0.136464 3 6 0 0.790785 0.713625 -0.425791 4 6 0 0.797305 -0.749858 -0.431838 5 6 0 1.990156 -1.427860 0.050367 6 6 0 3.073094 -0.725956 0.482694 7 1 0 -1.077379 1.059926 -1.482686 8 1 0 3.924337 1.230114 0.923582 9 1 0 1.885113 2.491307 0.208528 10 6 0 -0.361895 1.387767 -0.734259 11 6 0 -0.343638 -1.438036 -0.741931 12 1 0 1.983082 -2.517192 0.043603 13 1 0 3.983139 -1.226909 0.811071 14 1 0 -0.439467 -2.496630 -0.528664 15 16 0 -1.603367 0.046240 0.721574 16 1 0 -0.471065 2.446953 -0.518817 17 1 0 -1.101000 -1.100655 -1.441070 18 8 0 -2.978738 0.133029 0.360532 19 8 0 -1.034027 0.049188 2.028667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361388 0.000000 3 C 2.449817 1.453365 0.000000 4 C 2.853221 2.504368 1.463510 0.000000 5 C 2.440177 2.835412 2.500235 1.454338 0.000000 6 C 1.446115 2.439595 2.847222 2.452785 1.361003 7 H 4.601895 3.440394 2.174163 2.809634 4.236638 8 H 1.089403 2.143425 3.450611 3.941546 3.401233 9 H 2.142706 1.089230 2.181759 3.478297 3.923763 10 C 3.695919 2.459663 1.370508 2.450438 3.751738 11 C 4.214234 3.750549 2.452856 1.368027 2.464637 12 H 3.440861 3.924317 3.475641 2.180729 1.089376 13 H 2.178090 3.401025 3.935305 3.452816 2.142669 14 H 4.858459 4.617953 3.439453 2.142473 2.716729 15 S 4.698437 3.838613 2.737483 2.779813 3.941687 16 H 4.056158 2.705379 2.146007 3.440339 4.625554 17 H 4.939656 4.243686 2.810916 2.178341 3.447708 18 O 6.052821 5.084147 3.894188 3.958010 5.217518 19 O 4.392399 3.775739 3.129821 3.169595 3.903975 6 7 8 9 10 6 C 0.000000 7 H 4.927324 0.000000 8 H 2.178350 5.553040 0.000000 9 H 3.440530 3.699380 2.502068 0.000000 10 C 4.212832 1.086066 4.598378 2.675013 0.000000 11 C 3.698760 2.706826 5.301752 4.616324 2.825872 12 H 2.142300 4.948915 4.311048 5.012171 4.620897 13 H 1.089480 6.008309 2.460300 4.311601 5.301311 14 H 4.061553 3.737136 5.919495 5.552175 3.890607 15 S 4.745802 2.482536 5.656667 4.290811 2.336749 16 H 4.861218 1.794576 4.783385 2.466287 1.086374 17 H 4.611326 2.161111 6.023128 4.953810 2.690371 18 O 6.113710 2.805666 7.012352 5.407554 3.101742 19 O 4.456380 3.654185 5.215474 4.218795 3.142819 11 12 13 14 15 11 C 0.000000 12 H 2.682400 0.000000 13 H 4.601890 2.500813 0.000000 14 H 1.084107 2.489309 4.792340 0.000000 15 S 2.435537 4.460207 5.730442 3.063323 0.000000 16 H 3.893476 5.566138 5.925014 4.943694 2.929864 17 H 1.084536 3.704375 5.562063 1.794118 2.498954 18 O 3.259973 5.634162 7.107753 3.762137 1.424616 19 O 3.219423 4.430545 5.318168 3.657134 1.425710 16 17 18 19 16 H 0.000000 17 H 3.719259 0.000000 18 O 3.523624 2.879869 0.000000 19 O 3.543427 3.655912 2.563514 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 -2.810635 0.817946 -0.404408 2 6 0 -1.714173 1.434879 0.115728 3 6 0 -0.624292 0.663750 0.690001 4 6 0 -0.672985 -0.794852 0.580580 5 6 0 -1.852135 -1.393702 -0.024469 6 6 0 -2.885338 -0.624975 -0.464785 7 1 0 1.183054 0.865457 1.881554 8 1 0 -3.651032 1.386452 -0.801060 9 1 0 -1.625461 2.520359 0.132567 10 6 0 0.525566 1.273420 1.119442 11 6 0 0.426143 -1.542461 0.903840 12 1 0 -1.876622 -2.479972 -0.102945 13 1 0 -3.786942 -1.068630 -0.885795 14 1 0 0.504874 -2.584184 0.614183 15 16 0 1.817046 0.006846 -0.359836 16 1 0 0.678244 2.341778 0.994905 17 1 0 1.147505 -1.285149 1.671723 18 8 0 3.168990 0.019761 0.089176 19 8 0 1.331102 0.129030 -1.694593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0159845 0.7046837 0.6554916 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9576838681 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.468150425945E-02 A.U. after 17 cycles Convg = 0.6855D-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 -0.005764583 0.004816652 -0.001685407 2 6 0.009034779 -0.003961007 0.002364658 3 6 -0.001086328 -0.001216054 0.001386802 4 6 0.000571763 0.001489851 -0.004245617 5 6 0.007435721 0.003136782 0.004809564 6 6 -0.005455122 -0.004967811 -0.002083201 7 1 -0.000370183 -0.000240933 0.000019113 8 1 -0.000316533 0.000194587 0.000077307 9 1 0.000532726 -0.000015479 -0.000548916 10 6 -0.001373660 0.004391554 -0.003177557 11 6 -0.001460749 -0.002060538 -0.001103533 12 1 0.000556950 0.000085568 -0.000494854 13 1 -0.000305211 -0.000208886 0.000065261 14 1 0.000029173 0.000136906 0.000079491 15 16 -0.001412303 -0.000537896 0.005003814 16 1 -0.000044849 -0.000761299 0.000212711 17 1 0.000037702 0.000254328 0.000602624 18 8 0.000075770 -0.000528646 -0.001543122 19 8 -0.000685062 -0.000007679 0.000260861 ------------------------------------------------------------------- Cartesian Forces: Max 0.009034779 RMS 0.002670420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006864536 RMS 0.000956624 Search for a saddle point. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 37 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03009 -0.00037 0.00147 0.00265 0.00600 Eigenvalues --- 0.00647 0.00818 0.01032 0.01183 0.01237 Eigenvalues --- 0.01415 0.01501 0.01680 0.01918 0.01998 Eigenvalues --- 0.02082 0.02278 0.02613 0.02648 0.02823 Eigenvalues --- 0.02884 0.03727 0.04537 0.05259 0.05828 Eigenvalues --- 0.06084 0.07960 0.10245 0.10499 0.10918 Eigenvalues --- 0.11363 0.11441 0.15216 0.18350 0.18616 Eigenvalues --- 0.19545 0.19655 0.23207 0.25799 0.26075 Eigenvalues --- 0.26818 0.28116 0.32281 0.37933 0.38339 Eigenvalues --- 0.39567 0.41439 0.49761 0.50191 0.54542 Eigenvalues --- 0.68004 Eigenvectors required to have negative eigenvalues: R18 R21 D21 D19 R25 1 0.32983 0.31497 0.25155 0.22702 0.22416 R23 D37 R29 R11 R24 1 0.21480 -0.20248 0.20177 0.19244 0.19130 RFO step: Lambda0=2.454372181D-04 Lambda=-1.33516522D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02556348 RMS(Int)= 0.00070842 Iteration 2 RMS(Cart)= 0.00054424 RMS(Int)= 0.00029818 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00029818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57265 -0.00686 0.00000 0.00002 0.00002 2.57267 R2 2.73276 0.00207 0.00000 -0.00015 -0.00017 2.73259 R3 2.05867 -0.00014 0.00000 0.00000 0.00000 2.05867 R4 2.74646 0.00237 0.00000 0.00011 0.00013 2.74659 R5 2.05835 -0.00008 0.00000 0.00022 0.00022 2.05857 R6 2.76563 -0.00146 0.00000 0.00156 0.00134 2.76698 R7 2.58988 0.00294 0.00000 -0.00120 -0.00106 2.58883 R8 5.17309 0.00129 0.00000 0.02281 0.02282 5.19591 R9 2.74830 0.00251 0.00000 -0.00020 -0.00020 2.74810 R10 2.58520 0.00173 0.00000 0.00218 0.00215 2.58734 R11 5.25308 0.00116 0.00000 0.00837 0.00859 5.26167 R12 2.57192 -0.00685 0.00000 -0.00016 -0.00018 2.57175 R13 2.05862 -0.00009 0.00000 0.00040 0.00040 2.05902 R14 2.05882 -0.00014 0.00000 0.00003 0.00003 2.05884 R15 2.05237 0.00002 0.00000 0.00003 0.00039 2.05275 R16 4.69131 0.00075 0.00000 -0.06346 -0.06350 4.62781 R17 5.30194 -0.00018 0.00000 -0.18553 -0.18536 5.11658 R18 4.41582 0.00101 0.00000 -0.00711 -0.00715 4.40867 R19 2.05295 -0.00096 0.00000 0.00292 0.00315 2.05610 R20 2.04866 -0.00030 0.00000 0.00016 0.00028 2.04894 R21 4.60250 0.00055 0.00000 -0.02480 -0.02457 4.57793 R22 2.04948 -0.00034 0.00000 0.00142 0.00128 2.05075 R23 5.78884 0.00009 0.00000 -0.03767 -0.03752 5.75132 R24 6.91098 0.00021 0.00000 0.01328 0.01287 6.92386 R25 5.53664 0.00023 0.00000 0.00146 0.00122 5.53786 R26 4.72234 0.00038 0.00000 -0.02104 -0.02072 4.70162 R27 2.69213 0.00052 0.00000 -0.00041 -0.00004 2.69209 R28 2.69420 -0.00040 0.00000 -0.00318 -0.00277 2.69143 R29 6.69611 0.00037 0.00000 0.03855 0.03836 6.73447 R30 5.44216 -0.00035 0.00000 -0.14278 -0.14327 5.29890 A1 2.10566 0.00074 0.00000 -0.00005 -0.00014 2.10552 A2 2.12226 -0.00068 0.00000 -0.00054 -0.00051 2.12175 A3 2.05516 -0.00005 0.00000 0.00069 0.00072 2.05588 A4 2.11122 -0.00015 0.00000 0.00140 0.00135 2.11257 A5 2.12129 -0.00020 0.00000 -0.00091 -0.00089 2.12040 A6 2.05056 0.00035 0.00000 -0.00052 -0.00050 2.05006 A7 2.06498 -0.00051 0.00000 0.00088 0.00053 2.06551 A8 2.11408 0.00043 0.00000 -0.00096 -0.00039 2.11370 A9 2.27125 0.00042 0.00000 0.02766 0.02760 2.29885 A10 2.08829 0.00016 0.00000 0.00129 0.00103 2.08932 A11 2.05835 -0.00053 0.00000 -0.00060 -0.00062 2.05773 A12 2.09469 0.00020 0.00000 -0.00376 -0.00384 2.09085 A13 2.12315 0.00027 0.00000 0.00256 0.00254 2.12569 A14 2.35219 -0.00029 0.00000 -0.00835 -0.00835 2.34384 A15 2.11475 -0.00020 0.00000 0.00142 0.00134 2.11609 A16 2.04743 0.00044 0.00000 -0.00038 -0.00035 2.04708 A17 2.12098 -0.00024 0.00000 -0.00107 -0.00104 2.11994 A18 2.10697 0.00071 0.00000 0.00006 -0.00004 2.10694 A19 2.05466 -0.00005 0.00000 0.00065 0.00069 2.05534 A20 2.12146 -0.00066 0.00000 -0.00064 -0.00060 2.12086 A21 1.66438 0.00027 0.00000 0.05189 0.05193 1.71631 A22 2.16603 -0.00040 0.00000 0.00599 0.00570 2.17172 A23 2.11702 0.00017 0.00000 -0.00123 -0.00122 2.11580 A24 1.94418 0.00044 0.00000 -0.00073 -0.00051 1.94367 A25 2.11804 -0.00003 0.00000 0.00243 0.00256 2.12060 A26 2.17979 -0.00018 0.00000 -0.00561 -0.00594 2.17385 A27 1.94857 0.00026 0.00000 0.00107 0.00122 1.94978 A28 1.01478 0.00023 0.00000 0.01491 0.01488 1.02966 A29 0.85396 0.00031 0.00000 0.00308 0.00295 0.85692 A30 0.98167 -0.00011 0.00000 -0.00127 -0.00141 0.98025 A31 1.26508 -0.00021 0.00000 0.00298 0.00290 1.26797 A32 0.77388 0.00031 0.00000 -0.00152 -0.00144 0.77244 A33 1.13001 -0.00006 0.00000 -0.00289 -0.00318 1.12683 A34 2.37933 -0.00013 0.00000 -0.05137 -0.05190 2.32744 A35 1.60531 0.00009 0.00000 0.04910 0.04939 1.65470 A36 1.12137 0.00007 0.00000 0.00826 0.00802 1.12939 A37 0.98494 0.00010 0.00000 -0.00017 -0.00030 0.98464 A38 0.74484 0.00019 0.00000 0.00406 0.00404 0.74888 A39 1.29246 -0.00013 0.00000 -0.00082 -0.00085 1.29160 A40 0.84446 0.00008 0.00000 -0.00016 -0.00034 0.84412 A41 2.41291 -0.00035 0.00000 -0.05530 -0.05546 2.35744 A42 1.60693 0.00018 0.00000 0.04667 0.04697 1.65390 A43 1.16551 0.00012 0.00000 0.01177 0.01148 1.17699 A44 1.46668 0.00011 0.00000 0.01477 0.01450 1.48118 A45 0.65611 -0.00010 0.00000 0.00139 0.00147 0.65758 A46 0.89745 0.00013 0.00000 0.00763 0.00729 0.90474 A47 2.38704 0.00022 0.00000 0.03845 0.03762 2.42467 A48 1.26685 0.00021 0.00000 0.00434 0.00409 1.27094 A49 1.59123 0.00018 0.00000 0.00807 0.00786 1.59908 A50 1.17830 0.00011 0.00000 0.00400 0.00363 1.18193 A51 1.89658 -0.00048 0.00000 -0.03709 -0.03720 1.85938 A52 1.93674 0.00029 0.00000 0.03220 0.03223 1.96898 A53 1.61588 0.00003 0.00000 0.00400 0.00383 1.61972 A54 1.96513 -0.00050 0.00000 -0.04618 -0.04627 1.91886 A55 1.92369 0.00027 0.00000 0.03500 0.03503 1.95872 A56 1.93966 -0.00001 0.00000 0.00763 0.00749 1.94715 A57 0.62569 -0.00006 0.00000 0.00519 0.00522 0.63091 A58 1.89015 -0.00033 0.00000 -0.03498 -0.03504 1.85510 A59 1.50273 -0.00001 0.00000 0.00445 0.00416 1.50688 A60 1.78841 -0.00020 0.00000 -0.01945 -0.01956 1.76885 A61 2.36612 0.00015 0.00000 0.03730 0.03701 2.40313 A62 2.23668 0.00020 0.00000 0.00902 0.00875 2.24543 A63 1.04580 0.00031 0.00000 0.00767 0.00755 1.05335 A64 1.75718 0.00026 0.00000 0.01433 0.01409 1.77127 A65 0.77941 0.00025 0.00000 0.02404 0.02455 0.80396 A66 1.51326 -0.00003 0.00000 -0.00830 -0.00830 1.50496 D1 -0.05964 0.00025 0.00000 0.01274 0.01271 -0.04693 D2 3.09891 0.00004 0.00000 0.01500 0.01497 3.11388 D3 3.09811 0.00032 0.00000 0.00513 0.00513 3.10324 D4 -0.02653 0.00011 0.00000 0.00740 0.00739 -0.01914 D5 -0.01998 0.00020 0.00000 0.01253 0.01253 -0.00745 D6 3.13637 0.00007 0.00000 0.00749 0.00750 -3.13931 D7 3.10607 0.00013 0.00000 0.01984 0.01983 3.12589 D8 -0.02077 0.00000 0.00000 0.01480 0.01480 -0.00598 D9 0.10122 -0.00077 0.00000 -0.03707 -0.03704 0.06418 D10 3.05182 -0.00026 0.00000 -0.02971 -0.02976 3.02205 D11 1.77256 -0.00070 0.00000 -0.02535 -0.02535 1.74721 D12 -3.05666 -0.00057 0.00000 -0.03924 -0.03922 -3.09588 D13 -0.10606 -0.00006 0.00000 -0.03189 -0.03194 -0.13801 D14 -1.38532 -0.00050 0.00000 -0.02752 -0.02753 -1.41285 D15 -0.06542 0.00078 0.00000 0.03652 0.03650 -0.02892 D16 2.95149 0.00027 0.00000 0.02067 0.02073 2.97222 D17 -3.01892 0.00025 0.00000 0.02953 0.02949 -2.98943 D18 -0.00201 -0.00026 0.00000 0.01368 0.01372 0.01171 D19 2.69966 0.00007 0.00000 -0.00353 -0.00346 2.69620 D20 -0.05800 -0.00072 0.00000 -0.01666 -0.01671 -0.07471 D21 -0.63544 0.00052 0.00000 0.00388 0.00386 -0.63158 D22 2.89008 -0.00027 0.00000 -0.00926 -0.00939 2.88069 D23 2.35043 0.00030 0.00000 -0.01718 -0.01678 2.33365 D24 -2.40861 0.00037 0.00000 -0.00078 -0.00059 -2.40920 D25 -2.23110 0.00051 0.00000 -0.00065 -0.00050 -2.23160 D26 1.43825 0.00073 0.00000 -0.01778 -0.01752 1.42073 D27 -2.88959 0.00051 0.00000 -0.00506 -0.00493 -2.89452 D28 2.33460 0.00119 0.00000 0.03887 0.03680 2.37140 D29 -0.43407 0.00066 0.00000 0.00756 0.00786 -0.42621 D30 -0.01056 -0.00028 0.00000 -0.01283 -0.01285 -0.02341 D31 3.13911 -0.00009 0.00000 -0.00745 -0.00746 3.13164 D32 -3.02532 0.00024 0.00000 0.00378 0.00375 -3.02158 D33 0.12434 0.00043 0.00000 0.00916 0.00913 0.13347 D34 -1.64196 0.00007 0.00000 -0.01594 -0.01584 -1.65780 D35 1.50771 0.00027 0.00000 -0.01056 -0.01046 1.49725 D36 -2.88353 0.00034 0.00000 0.00387 0.00377 -2.87976 D37 0.57061 0.00007 0.00000 0.01236 0.01232 0.58293 D38 0.12864 -0.00025 0.00000 -0.01284 -0.01289 0.11575 D39 -2.70040 -0.00051 0.00000 -0.00435 -0.00434 -2.70474 D40 2.87562 -0.00032 0.00000 -0.00519 -0.00527 2.87035 D41 2.37933 -0.00021 0.00000 -0.00733 -0.00739 2.37194 D42 -1.47606 -0.00039 0.00000 0.00569 0.00545 -1.47061 D43 2.19489 -0.00027 0.00000 -0.00825 -0.00833 2.18656 D44 -2.35759 -0.00020 0.00000 -0.00115 -0.00152 -2.35912 D45 -2.50045 -0.00062 0.00000 -0.02408 -0.02295 -2.52340 D46 0.39075 -0.00041 0.00000 -0.01375 -0.01396 0.37679 D47 0.05475 -0.00016 0.00000 -0.01200 -0.01197 0.04278 D48 -3.10217 -0.00002 0.00000 -0.00675 -0.00674 -3.10891 D49 -3.09526 -0.00036 0.00000 -0.01761 -0.01757 -3.11283 D50 0.03101 -0.00022 0.00000 -0.01235 -0.01234 0.01866 D51 1.82487 -0.00057 0.00000 -0.01384 -0.01464 1.81023 D52 -1.66763 0.00011 0.00000 -0.00210 -0.00282 -1.67045 D53 -1.85668 -0.00002 0.00000 0.01696 0.01688 -1.83980 D54 -1.43420 0.00030 0.00000 -0.03686 -0.03703 -1.47124 D55 2.04697 -0.00023 0.00000 -0.04988 -0.05001 1.99696 D56 1.43463 0.00003 0.00000 0.02759 0.02774 1.46237 D57 -1.98175 0.00019 0.00000 0.01895 0.01895 -1.96280 D58 -1.67082 -0.00003 0.00000 -0.01642 -0.01628 -1.68710 D59 1.75717 -0.00023 0.00000 -0.00898 -0.00881 1.74836 D60 0.05701 -0.00008 0.00000 -0.00486 -0.00491 0.05210 D61 -0.89647 -0.00014 0.00000 -0.00867 -0.00976 -0.90623 D62 -2.02111 -0.00012 0.00000 -0.02357 -0.02435 -2.04546 D63 -0.05612 0.00015 0.00000 0.00953 0.00951 -0.04661 D64 1.84173 0.00019 0.00000 -0.00786 -0.00806 1.83367 Item Value Threshold Converged? Maximum Force 0.006865 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.151793 0.001800 NO RMS Displacement 0.025536 0.001200 NO Predicted change in Energy=-4.456851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056895 0.720379 0.520660 2 6 0 1.956173 1.409022 0.111284 3 6 0 0.794256 0.716968 -0.421139 4 6 0 0.801637 -0.747195 -0.431839 5 6 0 1.990793 -1.425279 0.058979 6 6 0 3.075479 -0.725192 0.489573 7 1 0 -1.099909 1.070091 -1.434546 8 1 0 3.945729 1.232034 0.888060 9 1 0 1.917582 2.496897 0.152741 10 6 0 -0.363823 1.392161 -0.703498 11 6 0 -0.344480 -1.431143 -0.737191 12 1 0 1.981877 -2.514822 0.055437 13 1 0 3.979804 -1.228540 0.829916 14 1 0 -0.446002 -2.489673 -0.525507 15 16 0 -1.609653 0.030114 0.723202 16 1 0 -0.470217 2.450298 -0.473582 17 1 0 -1.097347 -1.088116 -1.439481 18 8 0 -2.961375 0.108044 0.280207 19 8 0 -1.109503 0.023565 2.056722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361399 0.000000 3 C 2.450823 1.453432 0.000000 4 C 2.854332 2.505435 1.464221 0.000000 5 C 2.439993 2.834994 2.500288 1.454232 0.000000 6 C 1.446025 2.439430 2.848369 2.453536 1.360910 7 H 4.606968 3.441527 2.177051 2.814930 4.243811 8 H 1.089404 2.143137 3.451243 3.942689 3.401538 9 H 2.142292 1.089348 2.181593 3.480115 3.923979 10 C 3.694748 2.458971 1.369948 2.451314 3.750141 11 C 4.216703 3.752260 2.451732 1.369164 2.467271 12 H 3.440730 3.924326 3.475923 2.180576 1.089586 13 H 2.178459 3.401213 3.936732 3.453181 2.142245 14 H 4.865098 4.623394 3.439721 2.145136 2.722596 15 S 4.721669 3.871814 2.749556 2.784357 3.939869 16 H 4.052365 2.704385 2.146177 3.441413 4.621720 17 H 4.936652 4.238461 2.805977 2.176628 3.449010 18 O 6.054117 5.089534 3.868777 3.924118 5.188833 19 O 4.494876 3.886205 3.200766 3.231016 3.962570 6 7 8 9 10 6 C 0.000000 7 H 4.935498 0.000000 8 H 2.178730 5.556905 0.000000 9 H 3.440355 3.696012 2.500790 0.000000 10 C 4.211342 1.086271 4.596840 2.675517 0.000000 11 C 3.701275 2.704283 5.304701 4.619351 2.823572 12 H 2.141778 4.956719 4.311486 5.013076 4.619828 13 H 1.089493 6.017888 2.461498 4.311636 5.299673 14 H 4.067506 3.731738 5.927612 5.559895 3.886782 15 S 4.751371 2.448932 5.686304 4.341869 2.332967 16 H 4.856271 1.795811 4.778998 2.469015 1.088042 17 H 4.611446 2.158215 6.019399 4.947452 2.689146 18 O 6.097681 2.707575 7.024309 5.433883 3.060050 19 O 4.531078 3.644758 5.327433 4.348075 3.169843 11 12 13 14 15 11 C 0.000000 12 H 2.685993 0.000000 13 H 4.603944 2.499210 0.000000 14 H 1.084253 2.496543 4.797435 0.000000 15 S 2.422536 4.452157 5.730412 3.043466 0.000000 16 H 3.892414 5.562828 5.919092 4.940304 2.930512 17 H 1.085212 3.708354 5.563033 1.795539 2.487990 18 O 3.201926 5.600508 7.090035 3.704647 1.424595 19 O 3.241510 4.472716 5.382738 3.663947 1.424243 16 17 18 19 16 H 0.000000 17 H 3.721106 0.000000 18 O 3.501459 2.804056 0.000000 19 O 3.563728 3.668708 2.567600 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 -2.834708 0.793778 -0.409084 2 6 0 -1.747419 1.431866 0.104776 3 6 0 -0.635665 0.683503 0.667290 4 6 0 -0.674384 -0.778424 0.595103 5 6 0 -1.844625 -1.399345 -0.004718 6 6 0 -2.885486 -0.650436 -0.460591 7 1 0 1.198714 0.934176 1.812614 8 1 0 -3.688024 1.346352 -0.800639 9 1 0 -1.683529 2.519111 0.127040 10 6 0 0.516484 1.313736 1.057313 11 6 0 0.435911 -1.505850 0.930822 12 1 0 -1.858785 -2.487334 -0.061961 13 1 0 -3.777217 -1.112141 -0.883249 14 1 0 0.528207 -2.553329 0.666489 15 16 0 1.819902 0.002054 -0.365124 16 1 0 0.659140 2.379986 0.894230 17 1 0 1.150616 -1.220345 1.695917 18 8 0 3.142756 0.022564 0.163180 19 8 0 1.403721 0.080897 -1.724920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0134611 0.7001543 0.6522321 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6873047607 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.438027805188E-02 A.U. after 17 cycles Convg = 0.6469D-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 -0.005530040 0.004494266 -0.001969299 2 6 0.008510739 -0.004010944 0.002608968 3 6 0.000462425 -0.002524759 0.000901557 4 6 -0.000030346 0.002581010 -0.002673493 5 6 0.006906614 0.002861207 0.003834185 6 6 -0.005282657 -0.004477344 -0.002021920 7 1 0.000305369 0.000208172 -0.001078331 8 1 -0.000313926 0.000141455 0.000135315 9 1 0.000366152 -0.000086744 -0.000259946 10 6 -0.002916432 0.005221338 -0.002117841 11 6 -0.001295321 -0.001729413 -0.000697503 12 1 0.000387212 0.000126865 -0.000242569 13 1 -0.000259149 -0.000145636 0.000015064 14 1 0.000167652 0.000339592 0.000096876 15 16 -0.000908063 -0.000918171 0.004038120 16 1 0.000182837 -0.001419868 -0.000214677 17 1 0.000093719 -0.000095888 0.000246167 18 8 -0.000599147 -0.000557947 -0.000744660 19 8 -0.000247637 -0.000007192 0.000143987 ------------------------------------------------------------------- Cartesian Forces: Max 0.008510739 RMS 0.002522882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006852834 RMS 0.000935426 Search for a saddle point. Step number 43 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03368 -0.00007 0.00171 0.00342 0.00523 Eigenvalues --- 0.00655 0.00805 0.01050 0.01183 0.01226 Eigenvalues --- 0.01461 0.01562 0.01671 0.01925 0.02002 Eigenvalues --- 0.02046 0.02279 0.02626 0.02655 0.02810 Eigenvalues --- 0.02891 0.03760 0.04565 0.05249 0.05855 Eigenvalues --- 0.06079 0.07951 0.10332 0.10522 0.10920 Eigenvalues --- 0.11380 0.11440 0.15223 0.18525 0.18613 Eigenvalues --- 0.19591 0.19728 0.23468 0.25829 0.26075 Eigenvalues --- 0.26840 0.28117 0.32493 0.38042 0.38804 Eigenvalues --- 0.39568 0.42007 0.49810 0.50257 0.54579 Eigenvalues --- 0.68362 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R24 R23 1 0.32653 0.31488 0.25064 0.24091 0.23331 D19 R25 D37 R11 R29 1 0.22502 0.22497 -0.20372 0.19423 0.18584 RFO step: Lambda0=1.561106220D-04 Lambda=-8.81183876D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.02291411 RMS(Int)= 0.00104179 Iteration 2 RMS(Cart)= 0.00068507 RMS(Int)= 0.00042131 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00042131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57267 -0.00685 0.00000 -0.01236 -0.01226 2.56041 R2 2.73259 0.00155 0.00000 0.00289 0.00307 2.73566 R3 2.05867 -0.00014 0.00000 0.00023 0.00023 2.05891 R4 2.74659 0.00211 0.00000 0.00653 0.00646 2.75305 R5 2.05857 -0.00011 0.00000 0.00087 0.00087 2.05944 R6 2.76698 -0.00208 0.00000 -0.00928 -0.00925 2.75773 R7 2.58883 0.00375 0.00000 0.01260 0.01320 2.60203 R8 5.19591 0.00113 0.00000 0.00622 0.00604 5.20195 R9 2.74810 0.00202 0.00000 0.00610 0.00600 2.75411 R10 2.58734 0.00144 0.00000 0.00772 0.00774 2.59509 R11 5.26167 0.00069 0.00000 -0.03329 -0.03317 5.22851 R12 2.57175 -0.00661 0.00000 -0.01141 -0.01132 2.56042 R13 2.05902 -0.00013 0.00000 0.00031 0.00031 2.05933 R14 2.05884 -0.00014 0.00000 0.00008 0.00008 2.05893 R15 2.05275 0.00012 0.00000 0.00061 0.00086 2.05361 R16 4.62781 0.00107 0.00000 0.04776 0.04658 4.67439 R17 5.11658 0.00037 0.00000 0.02368 0.02555 5.14212 R18 4.40867 0.00084 0.00000 0.02693 0.02644 4.43510 R19 2.05610 -0.00149 0.00000 -0.00943 -0.00919 2.04691 R20 2.04894 -0.00036 0.00000 -0.00008 -0.00022 2.04872 R21 4.57793 0.00032 0.00000 -0.08006 -0.07975 4.49818 R22 2.05075 -0.00022 0.00000 0.00103 0.00071 2.05147 R23 5.75132 0.00001 0.00000 -0.07806 -0.07746 5.67386 R24 6.92386 0.00006 0.00000 0.00468 0.00412 6.92798 R25 5.53786 0.00004 0.00000 0.03932 0.03873 5.57660 R26 4.70162 0.00033 0.00000 -0.04830 -0.04783 4.65379 R27 2.69209 0.00071 0.00000 0.00332 0.00338 2.69547 R28 2.69143 -0.00024 0.00000 -0.00061 -0.00007 2.69136 R29 6.73447 0.00027 0.00000 0.01411 0.01420 6.74867 R30 5.29890 -0.00007 0.00000 -0.20379 -0.20495 5.09394 A1 2.10552 0.00059 0.00000 -0.00089 -0.00082 2.10470 A2 2.12175 -0.00055 0.00000 0.00076 0.00072 2.12248 A3 2.05588 -0.00004 0.00000 0.00010 0.00006 2.05594 A4 2.11257 -0.00011 0.00000 0.00583 0.00566 2.11823 A5 2.12040 -0.00018 0.00000 -0.00130 -0.00122 2.11918 A6 2.05006 0.00030 0.00000 -0.00444 -0.00436 2.04570 A7 2.06551 -0.00039 0.00000 -0.00600 -0.00595 2.05956 A8 2.11370 0.00032 0.00000 0.00400 0.00407 2.11777 A9 2.29885 0.00028 0.00000 0.01039 0.01025 2.30910 A10 2.08932 0.00012 0.00000 0.00185 0.00173 2.09104 A11 2.05773 -0.00064 0.00000 0.00093 0.00115 2.05888 A12 2.09085 0.00044 0.00000 0.00481 0.00476 2.09561 A13 2.12569 0.00015 0.00000 -0.00847 -0.00882 2.11687 A14 2.34384 -0.00022 0.00000 -0.00704 -0.00715 2.33669 A15 2.11609 -0.00006 0.00000 0.00256 0.00233 2.11842 A16 2.04708 0.00031 0.00000 -0.00182 -0.00171 2.04537 A17 2.11994 -0.00024 0.00000 -0.00073 -0.00062 2.11932 A18 2.10694 0.00063 0.00000 -0.00207 -0.00202 2.10492 A19 2.05534 -0.00007 0.00000 0.00048 0.00045 2.05580 A20 2.12086 -0.00056 0.00000 0.00161 0.00158 2.12244 A21 1.71631 -0.00003 0.00000 0.00879 0.00775 1.72406 A22 2.17172 -0.00062 0.00000 -0.00622 -0.00601 2.16572 A23 2.11580 0.00028 0.00000 -0.00509 -0.00526 2.11054 A24 1.94367 0.00046 0.00000 0.00671 0.00672 1.95038 A25 2.12060 -0.00006 0.00000 -0.00682 -0.00684 2.11377 A26 2.17385 -0.00008 0.00000 -0.00036 -0.00039 2.17346 A27 1.94978 0.00018 0.00000 -0.00048 -0.00086 1.94892 A28 1.02966 0.00014 0.00000 0.00318 0.00294 1.03260 A29 0.85692 0.00044 0.00000 -0.00274 -0.00245 0.85446 A30 0.98025 -0.00018 0.00000 0.00715 0.00707 0.98732 A31 1.26797 -0.00032 0.00000 0.01004 0.00991 1.27788 A32 0.77244 0.00042 0.00000 -0.00439 -0.00422 0.76822 A33 1.12683 -0.00003 0.00000 0.01065 0.01066 1.13749 A34 2.32744 0.00007 0.00000 -0.01258 -0.01420 2.31324 A35 1.65470 -0.00008 0.00000 0.02978 0.03004 1.68474 A36 1.12939 0.00011 0.00000 0.00225 0.00242 1.13181 A37 0.98464 0.00021 0.00000 0.00401 0.00405 0.98869 A38 0.74888 0.00015 0.00000 0.00875 0.00871 0.75759 A39 1.29160 -0.00013 0.00000 -0.00381 -0.00370 1.28791 A40 0.84412 0.00013 0.00000 0.00868 0.00865 0.85277 A41 2.35744 -0.00019 0.00000 -0.05614 -0.05662 2.30082 A42 1.65390 0.00007 0.00000 0.04487 0.04511 1.69901 A43 1.17699 0.00015 0.00000 0.01410 0.01416 1.19115 A44 1.48118 0.00012 0.00000 0.02088 0.02085 1.50203 A45 0.65758 -0.00015 0.00000 -0.00535 -0.00513 0.65245 A46 0.90474 0.00017 0.00000 0.01546 0.01558 0.92032 A47 2.42467 0.00013 0.00000 0.00344 0.00229 2.42695 A48 1.27094 0.00030 0.00000 0.01365 0.01362 1.28456 A49 1.59908 0.00024 0.00000 0.01822 0.01814 1.61723 A50 1.18193 0.00020 0.00000 0.01510 0.01517 1.19710 A51 1.85938 -0.00045 0.00000 0.00604 0.00624 1.86562 A52 1.96898 0.00021 0.00000 0.00827 0.00793 1.97690 A53 1.61972 0.00000 0.00000 0.00698 0.00704 1.62676 A54 1.91886 -0.00034 0.00000 -0.06804 -0.06809 1.85076 A55 1.95872 0.00017 0.00000 0.04533 0.04539 2.00410 A56 1.94715 -0.00006 0.00000 0.01125 0.01122 1.95837 A57 0.63091 -0.00006 0.00000 0.00979 0.00963 0.64054 A58 1.85510 -0.00020 0.00000 -0.06970 -0.06966 1.78545 A59 1.50688 -0.00003 0.00000 0.01044 0.01064 1.51752 A60 1.76885 -0.00018 0.00000 0.03599 0.03607 1.80492 A61 2.40313 0.00008 0.00000 0.05107 0.05094 2.45407 A62 2.24543 0.00016 0.00000 0.00079 0.00042 2.24585 A63 1.05335 0.00019 0.00000 0.01179 0.01147 1.06482 A64 1.77127 0.00018 0.00000 -0.00510 -0.00579 1.76547 A65 0.80396 0.00025 0.00000 0.02971 0.02930 0.83327 A66 1.50496 -0.00007 0.00000 -0.00199 -0.00194 1.50302 D1 -0.04693 0.00016 0.00000 0.00369 0.00369 -0.04324 D2 3.11388 -0.00001 0.00000 -0.00200 -0.00211 3.11177 D3 3.10324 0.00027 0.00000 0.00785 0.00790 3.11113 D4 -0.01914 0.00010 0.00000 0.00216 0.00210 -0.01704 D5 -0.00745 0.00012 0.00000 0.00103 0.00111 -0.00634 D6 -3.13931 0.00006 0.00000 -0.00063 -0.00063 -3.13995 D7 3.12589 0.00001 0.00000 -0.00297 -0.00294 3.12296 D8 -0.00598 -0.00005 0.00000 -0.00463 -0.00468 -0.01065 D9 0.06418 -0.00046 0.00000 -0.00731 -0.00740 0.05678 D10 3.02205 -0.00014 0.00000 -0.00802 -0.00822 3.01383 D11 1.74721 -0.00047 0.00000 -0.02654 -0.02670 1.72051 D12 -3.09588 -0.00030 0.00000 -0.00181 -0.00181 -3.09768 D13 -0.13801 0.00002 0.00000 -0.00252 -0.00263 -0.14064 D14 -1.41285 -0.00031 0.00000 -0.02104 -0.02111 -1.43395 D15 -0.02892 0.00044 0.00000 0.00618 0.00628 -0.02264 D16 2.97222 0.00013 0.00000 -0.01595 -0.01574 2.95647 D17 -2.98943 0.00010 0.00000 0.00663 0.00682 -2.98261 D18 0.01171 -0.00021 0.00000 -0.01550 -0.01520 -0.00350 D19 2.69620 0.00007 0.00000 -0.02141 -0.02078 2.67543 D20 -0.07471 -0.00042 0.00000 -0.00693 -0.00688 -0.08159 D21 -0.63158 0.00035 0.00000 -0.02294 -0.02241 -0.65399 D22 2.88069 -0.00014 0.00000 -0.00846 -0.00850 2.87219 D23 2.33365 0.00024 0.00000 0.00645 0.00664 2.34029 D24 -2.40920 0.00032 0.00000 0.02291 0.02306 -2.38614 D25 -2.23160 0.00051 0.00000 0.02756 0.02770 -2.20391 D26 1.42073 0.00087 0.00000 0.01123 0.01136 1.43209 D27 -2.89452 0.00045 0.00000 0.01933 0.01960 -2.87492 D28 2.37140 0.00109 0.00000 0.11270 0.11186 2.48326 D29 -0.42621 0.00062 0.00000 0.05611 0.05630 -0.36991 D30 -0.02341 -0.00014 0.00000 -0.00146 -0.00152 -0.02493 D31 3.13164 -0.00005 0.00000 -0.00165 -0.00162 3.13002 D32 -3.02158 0.00016 0.00000 0.01999 0.01961 -3.00196 D33 0.13347 0.00025 0.00000 0.01980 0.01952 0.15299 D34 -1.65780 0.00004 0.00000 -0.01920 -0.01928 -1.67708 D35 1.49725 0.00013 0.00000 -0.01939 -0.01938 1.47787 D36 -2.87976 0.00021 0.00000 0.00287 0.00289 -2.87687 D37 0.58293 0.00004 0.00000 0.03377 0.03396 0.61689 D38 0.11575 -0.00018 0.00000 -0.01932 -0.01900 0.09675 D39 -2.70474 -0.00035 0.00000 0.01158 0.01207 -2.69268 D40 2.87035 -0.00020 0.00000 0.00363 0.00400 2.87435 D41 2.37194 -0.00010 0.00000 0.00898 0.00921 2.38115 D42 -1.47061 -0.00028 0.00000 0.02878 0.02881 -1.44180 D43 2.18656 -0.00010 0.00000 0.00779 0.00796 2.19452 D44 -2.35912 -0.00007 0.00000 0.02229 0.02255 -2.33657 D45 -2.52340 -0.00044 0.00000 0.07190 0.06963 -2.45377 D46 0.37679 -0.00026 0.00000 0.03075 0.03078 0.40757 D47 0.04278 -0.00011 0.00000 -0.00214 -0.00220 0.04058 D48 -3.10891 -0.00005 0.00000 -0.00042 -0.00040 -3.10930 D49 -3.11283 -0.00020 0.00000 -0.00195 -0.00210 -3.11494 D50 0.01866 -0.00013 0.00000 -0.00023 -0.00030 0.01836 D51 1.81023 -0.00056 0.00000 -0.03838 -0.03935 1.77088 D52 -1.67045 -0.00012 0.00000 -0.05354 -0.05410 -1.72455 D53 -1.83980 -0.00007 0.00000 0.01759 0.01784 -1.82196 D54 -1.47124 0.00042 0.00000 -0.00967 -0.01010 -1.48134 D55 1.99696 0.00020 0.00000 0.00528 0.00439 2.00136 D56 1.46237 -0.00008 0.00000 0.02592 0.02627 1.48864 D57 -1.96280 0.00003 0.00000 -0.00117 -0.00090 -1.96369 D58 -1.68710 0.00006 0.00000 -0.04958 -0.04971 -1.73680 D59 1.74836 -0.00006 0.00000 -0.02026 -0.02019 1.72817 D60 0.05210 -0.00011 0.00000 -0.02022 -0.02022 0.03188 D61 -0.90623 -0.00019 0.00000 -0.02145 -0.02033 -0.92656 D62 -2.04546 -0.00004 0.00000 -0.02329 -0.02343 -2.06890 D63 -0.04661 0.00023 0.00000 0.01615 0.01660 -0.03000 D64 1.83367 0.00012 0.00000 -0.01054 -0.01012 1.82354 Item Value Threshold Converged? Maximum Force 0.006853 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.202518 0.001800 NO RMS Displacement 0.023040 0.001200 NO Predicted change in Energy=-4.102440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.063630 0.717390 0.512462 2 6 0 1.971914 1.408408 0.104500 3 6 0 0.797101 0.727531 -0.423361 4 6 0 0.798228 -0.731751 -0.434662 5 6 0 1.986509 -1.418086 0.056232 6 6 0 3.072390 -0.729957 0.484186 7 1 0 -1.095105 1.101370 -1.440196 8 1 0 3.954891 1.223764 0.881658 9 1 0 1.940394 2.496978 0.145850 10 6 0 -0.364863 1.413249 -0.698275 11 6 0 -0.357501 -1.418575 -0.714682 12 1 0 1.969470 -2.507698 0.052478 13 1 0 3.973655 -1.239200 0.824020 14 1 0 -0.447732 -2.476351 -0.494877 15 16 0 -1.601693 0.013691 0.722884 16 1 0 -0.460411 2.465241 -0.458567 17 1 0 -1.111901 -1.090672 -1.423105 18 8 0 -2.940112 0.000877 0.229898 19 8 0 -1.150944 0.043402 2.073553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.452146 1.456852 0.000000 4 C 2.851157 2.499703 1.459326 0.000000 5 C 2.434871 2.826944 2.499675 1.457410 0.000000 6 C 1.447650 2.434711 2.850413 2.452773 1.354918 7 H 4.610357 3.447747 2.180402 2.820663 4.252446 8 H 1.089526 2.137818 3.452674 3.939703 3.396355 9 H 2.136117 1.089810 2.182215 3.473647 3.916361 10 C 3.701981 2.470829 1.376934 2.454241 3.756952 11 C 4.215729 3.753541 2.454332 1.373262 2.467527 12 H 3.436564 3.916453 3.473842 2.182453 1.089752 13 H 2.180243 3.396249 3.938843 3.453277 2.137814 14 H 4.852255 4.615766 3.437962 2.144685 2.710936 15 S 4.722786 3.885653 2.752754 2.766806 3.920408 16 H 4.051758 2.711115 2.145277 3.435913 4.618730 17 H 4.944752 4.253104 2.819510 2.180468 3.449026 18 O 6.052946 5.111249 3.862840 3.866985 5.129835 19 O 4.544656 3.936071 3.239983 3.269751 4.006138 6 7 8 9 10 6 C 0.000000 7 H 4.942167 0.000000 8 H 2.180326 5.559536 0.000000 9 H 3.436422 3.698313 2.494130 0.000000 10 C 4.219746 1.086724 4.603516 2.683509 0.000000 11 C 3.698058 2.724069 5.303488 4.620865 2.831881 12 H 2.136157 4.964380 4.307349 5.005632 4.624561 13 H 1.089538 6.024721 2.463710 4.307330 5.308070 14 H 4.049656 3.756701 5.913442 5.554068 3.895796 15 S 4.738886 2.473579 5.689034 4.364179 2.346956 16 H 4.855796 1.796268 4.778321 2.475922 1.083179 17 H 4.612610 2.192173 6.028344 4.964812 2.711654 18 O 6.062092 2.721094 7.032874 5.482420 3.080294 19 O 4.578288 3.669992 5.374330 4.392316 3.190209 11 12 13 14 15 11 C 0.000000 12 H 2.681328 0.000000 13 H 4.599858 2.494218 0.000000 14 H 1.084134 2.478597 4.776892 0.000000 15 S 2.380335 4.422675 5.715284 3.002478 0.000000 16 H 3.893612 5.558382 5.918518 4.941742 2.951008 17 H 1.085589 3.698670 5.561880 1.795226 2.462678 18 O 3.094665 5.516196 7.049181 3.588023 1.426382 19 O 3.246718 4.508862 5.428436 3.666127 1.424206 16 17 18 19 16 H 0.000000 17 H 3.741563 0.000000 18 O 3.563144 2.695599 0.000000 19 O 3.571242 3.676175 2.569435 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 -2.852447 0.754478 -0.411402 2 6 0 -1.783084 1.414365 0.095346 3 6 0 -0.648128 0.697458 0.661327 4 6 0 -0.660512 -0.760648 0.602952 5 6 0 -1.821089 -1.410968 0.007814 6 6 0 -2.873413 -0.692430 -0.452753 7 1 0 1.180215 1.003698 1.809164 8 1 0 -3.715478 1.286724 -0.810097 9 1 0 -1.741190 2.503297 0.107956 10 6 0 0.499538 1.357610 1.039493 11 6 0 0.470684 -1.471619 0.920387 12 1 0 -1.812200 -2.499663 -0.039345 13 1 0 -3.755593 -1.175901 -0.871211 14 1 0 0.566681 -2.518720 0.656361 15 16 0 1.811744 0.014102 -0.368096 16 1 0 0.617339 2.418707 0.856536 17 1 0 1.182174 -1.185158 1.688649 18 8 0 3.116979 -0.035539 0.205019 19 8 0 1.445628 0.112028 -1.740952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110242 0.7003616 0.6527086 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6882841317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.409708432488E-02 A.U. after 17 cycles Convg = 0.7147D-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 0.000125179 -0.000009794 0.000357555 2 6 -0.000279281 0.000031284 -0.000217507 3 6 -0.001433051 0.000518836 0.000274383 4 6 0.000931056 0.000291693 -0.000982543 5 6 -0.000002865 0.000070927 0.000461795 6 6 0.000173351 -0.000141386 -0.000111202 7 1 0.000271021 -0.000010029 0.000054818 8 1 0.000017755 -0.000006565 0.000025103 9 1 0.000153340 0.000078042 -0.000474279 10 6 0.001546043 -0.001312199 -0.000149511 11 6 -0.000661066 0.000299460 0.000304497 12 1 0.000103723 -0.000050323 -0.000341440 13 1 -0.000041627 0.000001245 0.000167710 14 1 -0.000289392 0.000147004 0.000350927 15 16 -0.000641476 -0.000058996 0.000453076 16 1 -0.000420939 0.000439413 0.000395325 17 1 0.000370189 -0.000232999 -0.000623338 18 8 0.000181215 0.000122163 0.000444190 19 8 -0.000103175 -0.000177776 -0.000389559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546043 RMS 0.000468406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001123648 RMS 0.000161317 Search for a saddle point. Step number 44 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03217 0.00098 0.00230 0.00328 0.00560 Eigenvalues --- 0.00666 0.00888 0.01075 0.01175 0.01205 Eigenvalues --- 0.01445 0.01564 0.01699 0.01910 0.02011 Eigenvalues --- 0.02031 0.02284 0.02629 0.02663 0.02794 Eigenvalues --- 0.02895 0.03779 0.04579 0.05279 0.05861 Eigenvalues --- 0.06097 0.07985 0.10350 0.10566 0.10920 Eigenvalues --- 0.11384 0.11442 0.15224 0.18584 0.18690 Eigenvalues --- 0.19657 0.19798 0.23558 0.25858 0.26076 Eigenvalues --- 0.26843 0.28117 0.32516 0.38057 0.38994 Eigenvalues --- 0.39621 0.42170 0.49836 0.50304 0.54602 Eigenvalues --- 0.68448 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R25 D19 1 0.33045 0.31796 0.25487 0.23579 0.21959 R23 R24 R29 D37 R11 1 0.21564 0.21167 0.20585 -0.19841 0.19721 RFO step: Lambda0=7.288229266D-08 Lambda=-1.87089652D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01797310 RMS(Int)= 0.00026305 Iteration 2 RMS(Cart)= 0.00022007 RMS(Int)= 0.00008928 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00034 0.00000 0.00017 0.00023 2.56064 R2 2.73566 0.00011 0.00000 0.00035 0.00048 2.73614 R3 2.05891 0.00002 0.00000 0.00001 0.00001 2.05892 R4 2.75305 -0.00006 0.00000 0.00092 0.00085 2.75390 R5 2.05944 0.00006 0.00000 0.00015 0.00015 2.05960 R6 2.75773 -0.00014 0.00000 0.00178 0.00169 2.75942 R7 2.60203 -0.00112 0.00000 -0.00506 -0.00491 2.59712 R8 5.20195 -0.00004 0.00000 0.02431 0.02431 5.22626 R9 2.75411 0.00021 0.00000 -0.00005 -0.00011 2.75400 R10 2.59509 0.00046 0.00000 0.00142 0.00142 2.59651 R11 5.22851 0.00026 0.00000 0.00080 0.00086 5.22936 R12 2.56042 0.00006 0.00000 0.00014 0.00021 2.56064 R13 2.05933 0.00005 0.00000 0.00028 0.00028 2.05961 R14 2.05893 0.00002 0.00000 -0.00001 -0.00001 2.05892 R15 2.05361 -0.00014 0.00000 -0.00170 -0.00164 2.05197 R16 4.67439 -0.00004 0.00000 0.01264 0.01256 4.68694 R17 5.14212 0.00012 0.00000 0.03259 0.03273 5.17485 R18 4.43510 0.00007 0.00000 0.03787 0.03776 4.47287 R19 2.04691 0.00057 0.00000 0.00139 0.00148 2.04839 R20 2.04872 0.00018 0.00000 -0.00073 -0.00045 2.04826 R21 4.49818 -0.00004 0.00000 -0.01539 -0.01539 4.48279 R22 2.05147 -0.00008 0.00000 0.00039 0.00049 2.05196 R23 5.67386 -0.00014 0.00000 -0.05464 -0.05480 5.61906 R24 6.92798 -0.00026 0.00000 -0.11225 -0.11242 6.81556 R25 5.57660 0.00002 0.00000 0.03076 0.03073 5.60733 R26 4.65379 0.00025 0.00000 0.03554 0.03564 4.68942 R27 2.69547 -0.00045 0.00000 -0.00085 -0.00084 2.69463 R28 2.69136 -0.00018 0.00000 -0.00052 -0.00039 2.69097 R29 6.74867 -0.00008 0.00000 0.06005 0.05999 6.80866 R30 5.09394 0.00014 0.00000 0.09144 0.09145 5.18540 A1 2.10470 -0.00003 0.00000 0.00001 -0.00001 2.10469 A2 2.12248 0.00003 0.00000 0.00026 0.00026 2.12273 A3 2.05594 0.00000 0.00000 -0.00019 -0.00019 2.05575 A4 2.11823 0.00011 0.00000 0.00125 0.00104 2.11927 A5 2.11918 -0.00002 0.00000 0.00005 0.00016 2.11934 A6 2.04570 -0.00010 0.00000 -0.00134 -0.00124 2.04446 A7 2.05956 -0.00012 0.00000 -0.00056 -0.00060 2.05896 A8 2.11777 0.00000 0.00000 0.00023 0.00028 2.11804 A9 2.30910 0.00001 0.00000 0.00469 0.00471 2.31381 A10 2.09104 0.00013 0.00000 0.00060 0.00060 2.09164 A11 2.05888 0.00015 0.00000 -0.00009 -0.00003 2.05886 A12 2.09561 -0.00020 0.00000 -0.00364 -0.00373 2.09188 A13 2.11687 0.00003 0.00000 0.00136 0.00126 2.11813 A14 2.33669 -0.00008 0.00000 -0.02214 -0.02209 2.31460 A15 2.11842 0.00002 0.00000 0.00103 0.00085 2.11927 A16 2.04537 -0.00004 0.00000 -0.00098 -0.00090 2.04447 A17 2.11932 0.00002 0.00000 -0.00009 -0.00001 2.11932 A18 2.10492 -0.00012 0.00000 -0.00020 -0.00019 2.10473 A19 2.05580 0.00005 0.00000 -0.00005 -0.00005 2.05574 A20 2.12244 0.00007 0.00000 0.00027 0.00027 2.12270 A21 1.72406 -0.00002 0.00000 0.00524 0.00515 1.72921 A22 2.16572 0.00014 0.00000 0.00128 0.00116 2.16687 A23 2.11054 0.00007 0.00000 0.00417 0.00410 2.11464 A24 1.95038 -0.00018 0.00000 0.00062 0.00064 1.95103 A25 2.11377 0.00009 0.00000 0.00166 0.00163 2.11540 A26 2.17346 -0.00008 0.00000 -0.00613 -0.00633 2.16713 A27 1.94892 -0.00004 0.00000 0.00230 0.00249 1.95141 A28 1.03260 0.00009 0.00000 0.02495 0.02491 1.05751 A29 0.85446 -0.00022 0.00000 -0.00475 -0.00471 0.84975 A30 0.98732 0.00001 0.00000 -0.00260 -0.00268 0.98464 A31 1.27788 0.00008 0.00000 0.00431 0.00428 1.28216 A32 0.76822 -0.00009 0.00000 -0.00398 -0.00393 0.76429 A33 1.13749 -0.00005 0.00000 -0.00879 -0.00881 1.12867 A34 2.31324 -0.00006 0.00000 0.00666 0.00655 2.31979 A35 1.68474 0.00010 0.00000 -0.00544 -0.00530 1.67944 A36 1.13181 -0.00021 0.00000 -0.00280 -0.00281 1.12899 A37 0.98869 -0.00026 0.00000 -0.00364 -0.00363 0.98506 A38 0.75759 0.00013 0.00000 0.00549 0.00550 0.76309 A39 1.28791 -0.00010 0.00000 -0.00448 -0.00447 1.28343 A40 0.85277 0.00001 0.00000 -0.00355 -0.00361 0.84916 A41 2.30082 0.00005 0.00000 0.02134 0.02129 2.32212 A42 1.69901 0.00002 0.00000 -0.02041 -0.02027 1.67874 A43 1.19115 -0.00015 0.00000 -0.00437 -0.00446 1.18669 A44 1.50203 -0.00008 0.00000 0.00296 0.00287 1.50490 A45 0.65245 0.00003 0.00000 -0.00372 -0.00367 0.64877 A46 0.92032 -0.00010 0.00000 -0.00736 -0.00731 0.91301 A47 2.42695 -0.00002 0.00000 0.00412 0.00384 2.43079 A48 1.28456 -0.00017 0.00000 -0.00558 -0.00565 1.27892 A49 1.61723 -0.00011 0.00000 0.00192 0.00188 1.61910 A50 1.19710 -0.00012 0.00000 -0.01027 -0.01023 1.18687 A51 1.86562 0.00013 0.00000 0.00292 0.00295 1.86857 A52 1.97690 0.00001 0.00000 0.00510 0.00507 1.98197 A53 1.62676 -0.00002 0.00000 -0.00660 -0.00665 1.62010 A54 1.85076 0.00001 0.00000 0.02224 0.02221 1.87298 A55 2.00410 0.00003 0.00000 -0.02417 -0.02405 1.98005 A56 1.95837 0.00004 0.00000 0.00091 0.00088 1.95926 A57 0.64054 0.00002 0.00000 0.00700 0.00688 0.64742 A58 1.78545 -0.00001 0.00000 0.02052 0.02039 1.80583 A59 1.51752 -0.00001 0.00000 -0.01144 -0.01137 1.50616 A60 1.80492 0.00004 0.00000 -0.00525 -0.00514 1.79977 A61 2.45407 0.00000 0.00000 -0.02571 -0.02573 2.42834 A62 2.24585 -0.00006 0.00000 -0.00149 -0.00153 2.24431 A63 1.06482 0.00007 0.00000 -0.00679 -0.00679 1.05803 A64 1.76547 -0.00023 0.00000 -0.03200 -0.03197 1.73351 A65 0.83327 -0.00009 0.00000 -0.01262 -0.01252 0.82075 A66 1.50302 0.00005 0.00000 0.00403 0.00389 1.50691 D1 -0.04324 0.00014 0.00000 0.01599 0.01600 -0.02723 D2 3.11177 0.00018 0.00000 0.01989 0.01991 3.13168 D3 3.11113 0.00007 0.00000 0.00895 0.00895 3.12008 D4 -0.01704 0.00011 0.00000 0.01285 0.01286 -0.00419 D5 -0.00634 0.00001 0.00000 0.00659 0.00659 0.00025 D6 -3.13995 0.00001 0.00000 0.00345 0.00344 -3.13651 D7 3.12296 0.00008 0.00000 0.01337 0.01338 3.13633 D8 -0.01065 0.00008 0.00000 0.01023 0.01023 -0.00042 D9 0.05678 -0.00024 0.00000 -0.03041 -0.03042 0.02637 D10 3.01383 -0.00012 0.00000 -0.02867 -0.02863 2.98520 D11 1.72051 -0.00016 0.00000 -0.03960 -0.03959 1.68092 D12 -3.09768 -0.00027 0.00000 -0.03415 -0.03415 -3.13183 D13 -0.14064 -0.00015 0.00000 -0.03240 -0.03237 -0.17300 D14 -1.43395 -0.00019 0.00000 -0.04333 -0.04333 -1.47728 D15 -0.02264 0.00017 0.00000 0.02277 0.02276 0.00011 D16 2.95647 0.00002 0.00000 0.00672 0.00675 2.96322 D17 -2.98261 0.00007 0.00000 0.02109 0.02104 -2.96158 D18 -0.00350 -0.00009 0.00000 0.00504 0.00502 0.00153 D19 2.67543 -0.00013 0.00000 0.00717 0.00719 2.68261 D20 -0.08159 -0.00020 0.00000 -0.01284 -0.01286 -0.09445 D21 -0.65399 -0.00004 0.00000 0.00882 0.00888 -0.64511 D22 2.87219 -0.00010 0.00000 -0.01118 -0.01117 2.86101 D23 2.34029 0.00004 0.00000 0.00239 0.00249 2.34277 D24 -2.38614 -0.00005 0.00000 0.00126 0.00127 -2.38487 D25 -2.20391 -0.00005 0.00000 0.00467 0.00463 -2.19927 D26 1.43209 -0.00017 0.00000 0.00366 0.00373 1.43582 D27 -2.87492 -0.00004 0.00000 -0.00064 -0.00045 -2.87537 D28 2.48326 -0.00013 0.00000 -0.02583 -0.02582 2.45744 D29 -0.36991 -0.00008 0.00000 -0.02389 -0.02383 -0.39374 D30 -0.02493 -0.00002 0.00000 -0.00149 -0.00149 -0.02642 D31 3.13002 0.00005 0.00000 0.00222 0.00222 3.13224 D32 -3.00196 0.00016 0.00000 0.01525 0.01527 -2.98670 D33 0.15299 0.00022 0.00000 0.01896 0.01897 0.17196 D34 -1.67708 0.00001 0.00000 -0.00105 -0.00105 -1.67813 D35 1.47787 0.00008 0.00000 0.00266 0.00266 1.48053 D36 -2.87687 0.00015 0.00000 0.01569 0.01561 -2.86125 D37 0.61689 0.00023 0.00000 0.02310 0.02300 0.63989 D38 0.09675 0.00000 0.00000 -0.00106 -0.00110 0.09565 D39 -2.69268 0.00008 0.00000 0.00635 0.00628 -2.68639 D40 2.87435 0.00000 0.00000 -0.00027 -0.00027 2.87408 D41 2.38115 -0.00001 0.00000 0.00194 0.00194 2.38309 D42 -1.44180 0.00001 0.00000 0.00342 0.00324 -1.43857 D43 2.19452 -0.00005 0.00000 0.00246 0.00242 2.19694 D44 -2.33657 0.00002 0.00000 -0.00777 -0.00770 -2.34427 D45 -2.45377 -0.00010 0.00000 -0.01362 -0.01385 -2.46761 D46 0.40757 -0.00005 0.00000 -0.01820 -0.01834 0.38923 D47 0.04058 -0.00008 0.00000 -0.01365 -0.01366 0.02692 D48 -3.10930 -0.00007 0.00000 -0.01039 -0.01039 -3.11970 D49 -3.11494 -0.00015 0.00000 -0.01753 -0.01753 -3.13246 D50 0.01836 -0.00014 0.00000 -0.01426 -0.01426 0.00410 D51 1.77088 0.00014 0.00000 -0.00274 -0.00287 1.76801 D52 -1.72455 0.00025 0.00000 0.01635 0.01622 -1.70834 D53 -1.82196 -0.00007 0.00000 -0.00724 -0.00718 -1.82914 D54 -1.48134 -0.00011 0.00000 0.00705 0.00691 -1.47443 D55 2.00136 -0.00023 0.00000 -0.01072 -0.01087 1.99048 D56 1.48864 0.00002 0.00000 -0.01532 -0.01529 1.47335 D57 -1.96369 -0.00006 0.00000 -0.02344 -0.02349 -1.98719 D58 -1.73680 -0.00011 0.00000 -0.02282 -0.02261 -1.75941 D59 1.72817 -0.00006 0.00000 -0.01609 -0.01587 1.71229 D60 0.03188 0.00002 0.00000 0.00802 0.00815 0.04004 D61 -0.92656 0.00011 0.00000 0.00915 0.00907 -0.91750 D62 -2.06890 -0.00004 0.00000 0.00479 0.00498 -2.06392 D63 -0.03000 -0.00023 0.00000 -0.00918 -0.00927 -0.03927 D64 1.82354 -0.00009 0.00000 0.00574 0.00577 1.82931 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.113552 0.001800 NO RMS Displacement 0.017980 0.001200 NO Predicted change in Energy=-9.875695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060894 0.720082 0.516111 2 6 0 1.979188 1.412625 0.084359 3 6 0 0.799248 0.732777 -0.434558 4 6 0 0.799848 -0.727396 -0.446191 5 6 0 1.980396 -1.414354 0.062017 6 6 0 3.061443 -0.727777 0.504800 7 1 0 -1.100680 1.104396 -1.432384 8 1 0 3.952351 1.225450 0.886226 9 1 0 1.960499 2.502300 0.095426 10 6 0 -0.361610 1.418338 -0.701426 11 6 0 -0.359598 -1.409685 -0.725626 12 1 0 1.962870 -2.504092 0.055407 13 1 0 3.953446 -1.238178 0.866606 14 1 0 -0.460486 -2.463809 -0.494385 15 16 0 -1.598659 -0.004504 0.729530 16 1 0 -0.462560 2.468563 -0.452801 17 1 0 -1.100266 -1.082762 -1.449227 18 8 0 -2.946746 0.004325 0.264905 19 8 0 -1.121662 -0.016687 2.071211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355032 0.000000 3 C 2.453359 1.457301 0.000000 4 C 2.851937 2.500403 1.460220 0.000000 5 C 2.435055 2.827068 2.500374 1.457354 0.000000 6 C 1.447903 2.435029 2.851866 2.453405 1.355030 7 H 4.611185 3.446897 2.177954 2.817809 4.250925 8 H 1.089531 2.138083 3.453876 3.940459 3.396541 9 H 2.136386 1.089892 2.181880 3.474392 3.916847 10 C 3.699120 2.469176 1.374338 2.453224 3.753929 11 C 4.216347 3.753856 2.453118 1.374015 2.469003 12 H 3.437034 3.916858 3.474392 2.181941 1.089899 13 H 2.180431 3.396522 3.940388 3.453912 2.138066 14 H 4.853697 4.616676 3.436375 2.146135 2.714562 15 S 4.720382 3.901986 2.765618 2.767261 3.904214 16 H 4.051012 2.713979 2.146030 3.436258 4.616288 17 H 4.942474 4.249927 2.816716 2.177797 3.447361 18 O 6.055341 5.126474 3.879738 3.883046 5.131330 19 O 4.522713 3.950416 3.245069 3.245708 3.951341 6 7 8 9 10 6 C 0.000000 7 H 4.942956 0.000000 8 H 2.180435 5.560911 0.000000 9 H 3.437014 3.695829 2.494632 0.000000 10 C 4.216407 1.085856 4.600881 2.683680 0.000000 11 C 3.698982 2.714648 5.304235 4.621754 2.828128 12 H 2.136378 4.961859 4.307874 5.006552 4.621846 13 H 1.089532 6.026375 2.463706 4.307868 5.304292 14 H 4.051686 3.744566 5.915222 5.556193 3.888921 15 S 4.721248 2.480224 5.687799 4.399291 2.366940 16 H 4.853060 1.796588 4.778050 2.484533 1.083964 17 H 4.611297 2.187223 6.025871 4.960535 2.712991 18 O 6.057381 2.738413 7.033828 5.509052 3.100993 19 O 4.523014 3.678647 5.356557 4.443955 3.213175 11 12 13 14 15 11 C 0.000000 12 H 2.683578 0.000000 13 H 4.600757 2.494589 0.000000 14 H 1.083895 2.485266 4.778835 0.000000 15 S 2.372190 4.403052 5.689166 2.973480 0.000000 16 H 3.889196 5.555923 5.914547 4.932547 2.967269 17 H 1.085849 3.696878 5.561227 1.796757 2.481536 18 O 3.110292 5.517280 7.036939 3.584648 1.425936 19 O 3.216128 4.445782 5.357222 3.606638 1.424002 16 17 18 19 16 H 0.000000 17 H 3.743186 0.000000 18 O 3.571939 2.743993 0.000000 19 O 3.602988 3.678377 2.567901 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 -2.851998 0.726992 -0.445550 2 6 0 -1.799449 1.414489 0.060017 3 6 0 -0.655028 0.728764 0.646371 4 6 0 -0.657057 -0.731453 0.644732 5 6 0 -1.803412 -1.412574 0.056661 6 6 0 -2.853951 -0.720909 -0.447397 7 1 0 1.178137 1.089400 1.765715 8 1 0 -3.718012 1.236603 -0.866734 9 1 0 -1.779578 2.504199 0.060013 10 6 0 0.486945 1.410680 0.992336 11 6 0 0.482061 -1.417443 0.990773 12 1 0 -1.786856 -2.502345 0.054508 13 1 0 -3.721517 -1.227099 -0.869512 14 1 0 0.596877 -2.469548 0.756851 15 16 0 1.811377 -0.000521 -0.370307 16 1 0 0.603923 2.462994 0.760107 17 1 0 1.175618 -1.097820 1.762711 18 8 0 3.127370 0.002715 0.178733 19 8 0 1.420219 -0.000131 -1.739533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047428 0.7009943 0.6544604 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6865020365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400272613734E-02 A.U. after 17 cycles Convg = 0.9815D-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 -0.000167650 0.000159159 -0.000033607 2 6 0.000165869 -0.000065881 0.000103646 3 6 -0.000171079 -0.000068719 0.000048182 4 6 -0.000108314 0.000102401 -0.000052561 5 6 0.000217725 0.000062694 0.000097049 6 6 -0.000152166 -0.000175461 -0.000103367 7 1 -0.000056647 -0.000060370 0.000070630 8 1 -0.000003864 0.000003696 -0.000002783 9 1 0.000021346 0.000003628 -0.000038479 10 6 0.000324723 -0.000056438 -0.000153975 11 6 0.000058662 0.000132452 -0.000088417 12 1 0.000007846 0.000001452 -0.000019567 13 1 -0.000012534 -0.000002654 0.000017374 14 1 -0.000008985 -0.000035833 -0.000019022 15 16 -0.000296628 -0.000022213 0.000109025 16 1 -0.000039406 0.000045545 -0.000007371 17 1 -0.000011911 0.000010889 0.000078989 18 8 0.000269304 -0.000048753 0.000044018 19 8 -0.000036293 0.000014405 -0.000049762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324723 RMS 0.000107020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222758 RMS 0.000037825 Search for a saddle point. Step number 45 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03206 0.00128 0.00247 0.00324 0.00622 Eigenvalues --- 0.00665 0.00889 0.01058 0.01177 0.01211 Eigenvalues --- 0.01441 0.01577 0.01685 0.01918 0.02011 Eigenvalues --- 0.02033 0.02283 0.02630 0.02666 0.02795 Eigenvalues --- 0.02887 0.03779 0.04583 0.05291 0.05869 Eigenvalues --- 0.06100 0.08018 0.10382 0.10638 0.10922 Eigenvalues --- 0.11392 0.11441 0.15230 0.18640 0.18737 Eigenvalues --- 0.19677 0.19830 0.23754 0.25890 0.26078 Eigenvalues --- 0.26860 0.28118 0.32571 0.38107 0.39244 Eigenvalues --- 0.39741 0.42411 0.49842 0.50361 0.54659 Eigenvalues --- 0.68624 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R25 D19 1 0.33016 0.32080 0.25414 0.22489 0.22218 R24 R23 R11 D37 R29 1 0.21758 0.21505 0.19758 -0.19639 0.19363 RFO step: Lambda0=7.557857636D-07 Lambda=-3.35621303D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189268 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56064 -0.00019 0.00000 -0.00026 -0.00026 2.56038 R2 2.73614 0.00008 0.00000 0.00046 0.00046 2.73660 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75390 0.00003 0.00000 0.00006 0.00006 2.75396 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R6 2.75942 -0.00008 0.00000 -0.00081 -0.00081 2.75861 R7 2.59712 -0.00012 0.00000 -0.00034 -0.00033 2.59679 R8 5.22626 0.00000 0.00000 0.00068 0.00068 5.22694 R9 2.75400 0.00006 0.00000 -0.00004 -0.00004 2.75396 R10 2.59651 -0.00005 0.00000 0.00041 0.00042 2.59693 R11 5.22936 -0.00001 0.00000 -0.00353 -0.00353 5.22584 R12 2.56064 -0.00021 0.00000 -0.00023 -0.00023 2.56040 R13 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.05197 0.00000 0.00000 0.00007 0.00008 2.05205 R16 4.68694 0.00000 0.00000 -0.00254 -0.00254 4.68440 R17 5.17485 -0.00002 0.00000 -0.00358 -0.00357 5.17128 R18 4.47287 0.00005 0.00000 0.00278 0.00278 4.47565 R19 2.04839 0.00005 0.00000 0.00028 0.00028 2.04868 R20 2.04826 0.00005 0.00000 0.00039 0.00039 2.04865 R21 4.48279 0.00001 0.00000 -0.01001 -0.01001 4.47278 R22 2.05196 -0.00006 0.00000 0.00009 0.00009 2.05205 R23 5.61906 0.00001 0.00000 -0.01112 -0.01112 5.60795 R24 6.81556 0.00000 0.00000 -0.00629 -0.00630 6.80926 R25 5.60733 0.00003 0.00000 0.00495 0.00494 5.61227 R26 4.68942 0.00000 0.00000 -0.00567 -0.00567 4.68375 R27 2.69463 -0.00022 0.00000 -0.00069 -0.00069 2.69394 R28 2.69097 -0.00005 0.00000 -0.00025 -0.00025 2.69073 R29 6.80866 0.00000 0.00000 0.00578 0.00578 6.81444 R30 5.18540 -0.00006 0.00000 -0.01624 -0.01624 5.16916 A1 2.10469 0.00002 0.00000 0.00013 0.00013 2.10482 A2 2.12273 -0.00001 0.00000 0.00002 0.00002 2.12275 A3 2.05575 0.00000 0.00000 -0.00014 -0.00014 2.05561 A4 2.11927 -0.00002 0.00000 -0.00044 -0.00044 2.11882 A5 2.11934 0.00000 0.00000 0.00028 0.00029 2.11962 A6 2.04446 0.00001 0.00000 0.00015 0.00015 2.04461 A7 2.05896 0.00000 0.00000 0.00035 0.00035 2.05931 A8 2.11804 0.00000 0.00000 0.00040 0.00040 2.11845 A9 2.31381 -0.00001 0.00000 0.00152 0.00152 2.31533 A10 2.09164 0.00000 0.00000 -0.00056 -0.00056 2.09108 A11 2.05886 -0.00001 0.00000 0.00029 0.00029 2.05914 A12 2.09188 0.00000 0.00000 -0.00084 -0.00084 2.09104 A13 2.11813 0.00001 0.00000 0.00036 0.00036 2.11849 A14 2.31460 -0.00001 0.00000 -0.00030 -0.00030 2.31430 A15 2.11927 -0.00001 0.00000 -0.00039 -0.00039 2.11888 A16 2.04447 0.00000 0.00000 0.00009 0.00009 2.04456 A17 2.11932 0.00000 0.00000 0.00030 0.00030 2.11961 A18 2.10473 0.00001 0.00000 0.00012 0.00012 2.10485 A19 2.05574 0.00000 0.00000 -0.00016 -0.00016 2.05559 A20 2.12270 -0.00001 0.00000 0.00004 0.00004 2.12274 A21 1.72921 -0.00001 0.00000 0.00376 0.00375 1.73297 A22 2.16687 0.00002 0.00000 0.00028 0.00028 2.16715 A23 2.11464 0.00003 0.00000 0.00054 0.00054 2.11518 A24 1.95103 -0.00003 0.00000 -0.00018 -0.00018 1.95085 A25 2.11540 0.00000 0.00000 -0.00044 -0.00044 2.11496 A26 2.16713 0.00003 0.00000 0.00006 0.00006 2.16719 A27 1.95141 -0.00002 0.00000 -0.00055 -0.00055 1.95085 A28 1.05751 0.00000 0.00000 0.00081 0.00081 1.05832 A29 0.84975 -0.00002 0.00000 0.00010 0.00010 0.84986 A30 0.98464 -0.00003 0.00000 0.00037 0.00037 0.98501 A31 1.28216 -0.00002 0.00000 0.00126 0.00126 1.28342 A32 0.76429 -0.00001 0.00000 -0.00038 -0.00038 0.76391 A33 1.12867 -0.00002 0.00000 0.00050 0.00050 1.12918 A34 2.31979 0.00001 0.00000 -0.00073 -0.00073 2.31906 A35 1.67944 0.00001 0.00000 0.00185 0.00185 1.68129 A36 1.12899 -0.00004 0.00000 0.00012 0.00012 1.12911 A37 0.98506 -0.00004 0.00000 -0.00014 -0.00014 0.98492 A38 0.76309 0.00000 0.00000 0.00125 0.00125 0.76434 A39 1.28343 -0.00003 0.00000 -0.00045 -0.00045 1.28298 A40 0.84916 -0.00002 0.00000 0.00091 0.00091 0.85007 A41 2.32212 0.00000 0.00000 -0.00339 -0.00340 2.31872 A42 1.67874 0.00001 0.00000 0.00240 0.00240 1.68115 A43 1.18669 -0.00004 0.00000 0.00011 0.00011 1.18680 A44 1.50490 -0.00003 0.00000 0.00098 0.00098 1.50588 A45 0.64877 0.00000 0.00000 -0.00053 -0.00053 0.64824 A46 0.91301 -0.00003 0.00000 -0.00040 -0.00040 0.91261 A47 2.43079 -0.00001 0.00000 0.00097 0.00096 2.43176 A48 1.27892 -0.00005 0.00000 0.00011 0.00011 1.27903 A49 1.61910 -0.00004 0.00000 0.00109 0.00109 1.62019 A50 1.18687 -0.00003 0.00000 -0.00010 -0.00010 1.18677 A51 1.86857 0.00003 0.00000 0.00070 0.00069 1.86926 A52 1.98197 0.00000 0.00000 0.00093 0.00093 1.98290 A53 1.62010 -0.00004 0.00000 -0.00034 -0.00034 1.61977 A54 1.87298 0.00000 0.00000 -0.00447 -0.00448 1.86850 A55 1.98005 0.00001 0.00000 0.00266 0.00266 1.98272 A56 1.95926 -0.00003 0.00000 0.00065 0.00065 1.95991 A57 0.64742 -0.00001 0.00000 0.00134 0.00134 0.64876 A58 1.80583 -0.00001 0.00000 -0.00510 -0.00510 1.80073 A59 1.50616 -0.00002 0.00000 -0.00078 -0.00078 1.50538 A60 1.79977 0.00002 0.00000 0.00200 0.00200 1.80177 A61 2.42834 0.00000 0.00000 0.00336 0.00336 2.43170 A62 2.24431 -0.00001 0.00000 0.00002 0.00001 2.24432 A63 1.05803 0.00001 0.00000 -0.00071 -0.00071 1.05732 A64 1.73351 -0.00003 0.00000 -0.00171 -0.00171 1.73180 A65 0.82075 -0.00002 0.00000 0.00055 0.00055 0.82130 A66 1.50691 -0.00001 0.00000 -0.00055 -0.00055 1.50636 D1 -0.02723 0.00001 0.00000 0.00153 0.00154 -0.02570 D2 3.13168 0.00003 0.00000 0.00202 0.00202 3.13370 D3 3.12008 0.00000 0.00000 0.00076 0.00076 3.12085 D4 -0.00419 0.00001 0.00000 0.00125 0.00125 -0.00294 D5 0.00025 -0.00001 0.00000 -0.00009 -0.00009 0.00016 D6 -3.13651 0.00000 0.00000 0.00004 0.00004 -3.13646 D7 3.13633 0.00001 0.00000 0.00066 0.00066 3.13699 D8 -0.00042 0.00001 0.00000 0.00079 0.00079 0.00036 D9 0.02637 -0.00001 0.00000 -0.00181 -0.00181 0.02455 D10 2.98520 0.00001 0.00000 -0.00065 -0.00065 2.98455 D11 1.68092 -0.00001 0.00000 -0.00273 -0.00273 1.67819 D12 -3.13183 -0.00002 0.00000 -0.00228 -0.00228 -3.13411 D13 -0.17300 0.00000 0.00000 -0.00111 -0.00111 -0.17412 D14 -1.47728 -0.00002 0.00000 -0.00320 -0.00320 -1.48048 D15 0.00011 0.00000 0.00000 0.00070 0.00070 0.00082 D16 2.96322 0.00001 0.00000 -0.00046 -0.00046 2.96276 D17 -2.96158 -0.00002 0.00000 -0.00054 -0.00054 -2.96212 D18 0.00153 -0.00001 0.00000 -0.00171 -0.00171 -0.00018 D19 2.68261 0.00003 0.00000 0.00166 0.00166 2.68428 D20 -0.09445 -0.00002 0.00000 -0.00056 -0.00056 -0.09501 D21 -0.64511 0.00005 0.00000 0.00294 0.00295 -0.64216 D22 2.86101 0.00000 0.00000 0.00073 0.00073 2.86174 D23 2.34277 0.00001 0.00000 0.00056 0.00056 2.34334 D24 -2.38487 -0.00002 0.00000 0.00034 0.00034 -2.38454 D25 -2.19927 -0.00001 0.00000 0.00070 0.00070 -2.19857 D26 1.43582 0.00000 0.00000 0.00130 0.00130 1.43711 D27 -2.87537 0.00000 0.00000 -0.00036 -0.00035 -2.87573 D28 2.45744 0.00002 0.00000 0.00644 0.00644 2.46389 D29 -0.39374 0.00000 0.00000 0.00225 0.00225 -0.39148 D30 -0.02642 0.00001 0.00000 0.00067 0.00067 -0.02574 D31 3.13224 0.00001 0.00000 0.00068 0.00068 3.13292 D32 -2.98670 0.00000 0.00000 0.00198 0.00198 -2.98471 D33 0.17196 0.00000 0.00000 0.00199 0.00199 0.17394 D34 -1.67813 0.00001 0.00000 -0.00162 -0.00162 -1.67975 D35 1.48053 0.00001 0.00000 -0.00162 -0.00162 1.47891 D36 -2.86125 0.00000 0.00000 0.00005 0.00005 -2.86120 D37 0.63989 -0.00001 0.00000 0.00344 0.00344 0.64332 D38 0.09565 0.00000 0.00000 -0.00117 -0.00117 0.09449 D39 -2.68639 -0.00001 0.00000 0.00222 0.00222 -2.68417 D40 2.87408 0.00001 0.00000 0.00167 0.00167 2.87575 D41 2.38309 0.00000 0.00000 0.00161 0.00161 2.38471 D42 -1.43857 0.00000 0.00000 0.00202 0.00202 -1.43655 D43 2.19694 0.00000 0.00000 0.00207 0.00207 2.19901 D44 -2.34427 0.00000 0.00000 0.00099 0.00100 -2.34327 D45 -2.46761 0.00001 0.00000 0.00528 0.00528 -2.46234 D46 0.38923 0.00000 0.00000 0.00209 0.00209 0.39132 D47 0.02692 0.00000 0.00000 -0.00102 -0.00102 0.02590 D48 -3.11970 -0.00001 0.00000 -0.00116 -0.00116 -3.12086 D49 -3.13246 0.00000 0.00000 -0.00103 -0.00103 -3.13349 D50 0.00410 -0.00001 0.00000 -0.00117 -0.00117 0.00294 D51 1.76801 -0.00004 0.00000 -0.00474 -0.00474 1.76326 D52 -1.70834 0.00002 0.00000 -0.00258 -0.00258 -1.71092 D53 -1.82914 -0.00001 0.00000 -0.00013 -0.00012 -1.82926 D54 -1.47443 0.00000 0.00000 -0.00118 -0.00118 -1.47561 D55 1.99048 -0.00006 0.00000 -0.00322 -0.00322 1.98727 D56 1.47335 0.00000 0.00000 0.00208 0.00208 1.47543 D57 -1.98719 0.00002 0.00000 -0.00081 -0.00081 -1.98800 D58 -1.75941 0.00002 0.00000 -0.00583 -0.00584 -1.76525 D59 1.71229 0.00000 0.00000 -0.00273 -0.00273 1.70956 D60 0.04004 0.00000 0.00000 0.00003 0.00003 0.04007 D61 -0.91750 0.00003 0.00000 0.00015 0.00016 -0.91734 D62 -2.06392 0.00002 0.00000 -0.00185 -0.00186 -2.06578 D63 -0.03927 -0.00003 0.00000 -0.00097 -0.00097 -0.04024 D64 1.82931 -0.00001 0.00000 -0.00022 -0.00022 1.82909 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.015336 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-1.301231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061309 0.720110 0.516063 2 6 0 1.980484 1.413307 0.083584 3 6 0 0.799897 0.733603 -0.434132 4 6 0 0.799782 -0.726144 -0.445877 5 6 0 1.979943 -1.414076 0.061846 6 6 0 3.060992 -0.727995 0.505016 7 1 0 -1.101092 1.103826 -1.430524 8 1 0 3.953181 1.224876 0.886008 9 1 0 1.963001 2.503019 0.092637 10 6 0 -0.360779 1.419004 -0.701299 11 6 0 -0.361139 -1.406963 -0.723849 12 1 0 1.961944 -2.503793 0.054465 13 1 0 3.952518 -1.238718 0.867544 14 1 0 -0.462647 -2.461213 -0.492485 15 16 0 -1.597820 -0.006599 0.729352 16 1 0 -0.462169 2.469545 -0.453539 17 1 0 -1.101049 -1.080509 -1.448508 18 8 0 -2.944498 -0.003790 0.261691 19 8 0 -1.123940 -0.017875 2.072005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354896 0.000000 3 C 2.452966 1.457331 0.000000 4 C 2.851576 2.500327 1.459794 0.000000 5 C 2.435245 2.827467 2.500206 1.457331 0.000000 6 C 1.448147 2.435216 2.851459 2.453013 1.354907 7 H 4.611076 3.447378 2.177985 2.816317 4.249680 8 H 1.089533 2.137972 3.453595 3.940091 3.396613 9 H 2.136431 1.089890 2.182001 3.474272 3.917253 10 C 3.698798 2.469329 1.374161 2.452304 3.753360 11 C 4.216038 3.753541 2.452339 1.374235 2.469420 12 H 3.437329 3.917252 3.474164 2.181972 1.089891 13 H 2.180550 3.396578 3.939979 3.453629 2.137978 14 H 4.853478 4.616562 3.435734 2.146244 2.714779 15 S 4.720284 3.903512 2.765979 2.765393 3.902172 16 H 4.051610 2.714902 2.146318 3.435840 4.616497 17 H 4.942368 4.249973 2.816657 2.178073 3.447456 18 O 6.054623 5.127898 3.879228 3.878412 5.126301 19 O 4.525692 3.954687 3.247551 3.246856 3.952747 6 7 8 9 10 6 C 0.000000 7 H 4.942148 0.000000 8 H 2.180564 5.561173 0.000000 9 H 3.437309 3.696813 2.494776 0.000000 10 C 4.215841 1.085896 4.600813 2.684283 0.000000 11 C 3.698931 2.711270 5.303921 4.621281 2.826057 12 H 2.136437 4.960070 4.308070 5.006958 4.621099 13 H 1.089533 6.025579 2.463663 4.308045 5.303704 14 H 4.051553 3.741261 5.914983 5.556054 3.887166 15 S 4.719668 2.478880 5.688118 4.402616 2.368412 16 H 4.853426 1.796639 4.779006 2.486137 1.084113 17 H 4.611194 2.184409 6.025779 4.960363 2.711805 18 O 6.053891 2.736522 7.034015 5.513276 3.102789 19 O 4.524752 3.677832 5.359867 4.449945 3.215315 11 12 13 14 15 11 C 0.000000 12 H 2.684311 0.000000 13 H 4.600922 2.494775 0.000000 14 H 1.084101 2.485881 4.778897 0.000000 15 S 2.366895 4.400383 5.687132 2.967598 0.000000 16 H 3.887234 5.555941 5.914890 4.930911 2.969885 17 H 1.085896 3.696835 5.561265 1.796631 2.478536 18 O 3.100633 5.510547 7.032847 3.573135 1.425572 19 O 3.213756 4.446677 5.358321 3.603306 1.423871 16 17 18 19 16 H 0.000000 17 H 3.741793 0.000000 18 O 3.576437 2.735399 0.000000 19 O 3.606046 3.677462 2.567463 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 -2.853306 0.722723 -0.446938 2 6 0 -1.802604 1.413485 0.057657 3 6 0 -0.656428 0.730845 0.644255 4 6 0 -0.655680 -0.728947 0.646030 5 6 0 -1.800773 -1.413979 0.060105 6 6 0 -2.852323 -0.725423 -0.445768 7 1 0 1.177491 1.095188 1.761222 8 1 0 -3.720509 1.229563 -0.869023 9 1 0 -1.785610 2.503243 0.057157 10 6 0 0.484411 1.414987 0.988862 11 6 0 0.486009 -1.411068 0.992119 12 1 0 -1.782250 -2.503712 0.061178 13 1 0 -3.718693 -1.234099 -0.867353 14 1 0 0.602918 -2.463652 0.760445 15 16 0 1.810676 -0.000130 -0.370491 16 1 0 0.600256 2.467255 0.755169 17 1 0 1.178370 -1.089219 1.764272 18 8 0 3.125128 0.000153 0.181297 19 8 0 1.422544 -0.002431 -1.740439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053705 0.7011677 0.6546678 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7184109269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400195130408E-02 A.U. after 15 cycles Convg = 0.7899D-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 0.000017690 -0.000104055 -0.000007956 2 6 -0.000002149 -0.000054428 0.000021092 3 6 0.000095133 -0.000004082 -0.000044064 4 6 0.000090245 0.000022368 0.000055023 5 6 -0.000004174 0.000047317 -0.000011122 6 6 0.000003257 0.000101081 0.000013441 7 1 0.000017244 0.000011626 -0.000014296 8 1 -0.000002106 -0.000006494 -0.000000536 9 1 -0.000000468 -0.000008723 0.000003599 10 6 -0.000132695 0.000114169 0.000008807 11 6 -0.000089063 -0.000124108 0.000026238 12 1 0.000006398 0.000006760 -0.000001566 13 1 -0.000000729 0.000004351 -0.000005069 14 1 -0.000000955 0.000022882 -0.000026789 15 16 0.000102780 0.000009545 0.000018673 16 1 0.000001390 -0.000048674 -0.000012268 17 1 0.000022686 -0.000002585 -0.000033964 18 8 -0.000147672 0.000010603 -0.000036829 19 8 0.000023187 0.000002447 0.000047588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147672 RMS 0.000051001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125096 RMS 0.000020810 Search for a saddle point. Step number 46 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03173 0.00094 0.00263 0.00319 0.00644 Eigenvalues --- 0.00678 0.00891 0.01049 0.01181 0.01219 Eigenvalues --- 0.01462 0.01584 0.01689 0.01924 0.02010 Eigenvalues --- 0.02020 0.02284 0.02631 0.02669 0.02796 Eigenvalues --- 0.02881 0.03792 0.04583 0.05292 0.05870 Eigenvalues --- 0.06087 0.08029 0.10408 0.10704 0.10924 Eigenvalues --- 0.11399 0.11442 0.15231 0.18652 0.18782 Eigenvalues --- 0.19682 0.19850 0.23960 0.25930 0.26080 Eigenvalues --- 0.26881 0.28118 0.32627 0.38116 0.39429 Eigenvalues --- 0.39870 0.42694 0.49872 0.50408 0.54705 Eigenvalues --- 0.68865 Eigenvectors required to have negative eigenvalues: R18 R21 D21 D19 R25 1 0.32494 0.32000 0.26886 0.23197 0.22598 R23 R29 R24 D37 R11 1 0.22375 0.21583 0.19623 -0.19431 0.19224 RFO step: Lambda0=1.275480166D-08 Lambda=-4.29327139D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037736 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56038 0.00001 0.00000 0.00005 0.00005 2.56043 R2 2.73660 -0.00012 0.00000 -0.00028 -0.00028 2.73632 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75396 -0.00001 0.00000 -0.00005 -0.00005 2.75391 R5 2.05959 -0.00001 0.00000 0.00000 0.00000 2.05959 R6 2.75861 -0.00003 0.00000 0.00018 0.00018 2.75879 R7 2.59679 0.00010 0.00000 0.00026 0.00026 2.59705 R8 5.22694 0.00002 0.00000 -0.00002 -0.00002 5.22693 R9 2.75396 -0.00002 0.00000 -0.00006 -0.00006 2.75390 R10 2.59693 0.00009 0.00000 0.00015 0.00015 2.59707 R11 5.22584 0.00002 0.00000 0.00048 0.00048 5.22632 R12 2.56040 0.00000 0.00000 0.00003 0.00003 2.56044 R13 2.05959 -0.00001 0.00000 0.00000 0.00000 2.05959 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R16 4.68440 0.00000 0.00000 0.00104 0.00104 4.68545 R17 5.17128 0.00002 0.00000 0.00169 0.00169 5.17297 R18 4.47565 0.00000 0.00000 -0.00022 -0.00022 4.47544 R19 2.04868 -0.00005 0.00000 -0.00026 -0.00026 2.04842 R20 2.04865 -0.00004 0.00000 -0.00024 -0.00024 2.04842 R21 4.47278 0.00000 0.00000 0.00161 0.00161 4.47439 R22 2.05205 0.00002 0.00000 0.00002 0.00002 2.05207 R23 5.60795 0.00000 0.00000 0.00184 0.00184 5.60979 R24 6.80926 0.00002 0.00000 0.00148 0.00148 6.81074 R25 5.61227 -0.00002 0.00000 -0.00104 -0.00105 5.61123 R26 4.68375 0.00000 0.00000 0.00156 0.00156 4.68532 R27 2.69394 0.00013 0.00000 0.00030 0.00030 2.69424 R28 2.69073 0.00003 0.00000 0.00010 0.00010 2.69083 R29 6.81444 0.00001 0.00000 -0.00154 -0.00154 6.81290 R30 5.16916 0.00003 0.00000 0.00356 0.00356 5.17271 A1 2.10482 0.00000 0.00000 -0.00005 -0.00005 2.10477 A2 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12274 A3 2.05561 0.00000 0.00000 0.00006 0.00006 2.05567 A4 2.11882 0.00001 0.00000 0.00023 0.00023 2.11906 A5 2.11962 -0.00001 0.00000 -0.00014 -0.00014 2.11948 A6 2.04461 -0.00001 0.00000 -0.00009 -0.00009 2.04452 A7 2.05931 -0.00002 0.00000 -0.00023 -0.00023 2.05908 A8 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A9 2.31533 0.00001 0.00000 -0.00052 -0.00052 2.31481 A10 2.09108 0.00001 0.00000 0.00012 0.00012 2.09121 A11 2.05914 -0.00001 0.00000 -0.00005 -0.00005 2.05910 A12 2.09104 0.00000 0.00000 0.00016 0.00016 2.09120 A13 2.11849 0.00001 0.00000 -0.00004 -0.00004 2.11845 A14 2.31430 0.00001 0.00000 0.00020 0.00020 2.31450 A15 2.11888 0.00001 0.00000 0.00017 0.00017 2.11905 A16 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04453 A17 2.11961 -0.00001 0.00000 -0.00014 -0.00014 2.11948 A18 2.10485 0.00000 0.00000 -0.00008 -0.00008 2.10476 A19 2.05559 0.00000 0.00000 0.00009 0.00009 2.05567 A20 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A21 1.73297 0.00002 0.00000 -0.00086 -0.00086 1.73210 A22 2.16715 -0.00001 0.00000 -0.00022 -0.00022 2.16693 A23 2.11518 0.00000 0.00000 0.00003 0.00003 2.11522 A24 1.95085 0.00001 0.00000 0.00010 0.00010 1.95095 A25 2.11496 0.00001 0.00000 0.00025 0.00025 2.11521 A26 2.16719 -0.00002 0.00000 -0.00030 -0.00030 2.16689 A27 1.95085 0.00001 0.00000 0.00006 0.00006 1.95092 A28 1.05832 0.00000 0.00000 -0.00032 -0.00032 1.05800 A29 0.84986 0.00001 0.00000 -0.00007 -0.00007 0.84979 A30 0.98501 0.00001 0.00000 -0.00001 -0.00001 0.98500 A31 1.28342 0.00000 0.00000 -0.00017 -0.00017 1.28326 A32 0.76391 0.00001 0.00000 0.00011 0.00011 0.76402 A33 1.12918 0.00001 0.00000 -0.00018 -0.00018 1.12899 A34 2.31906 0.00000 0.00000 0.00026 0.00026 2.31932 A35 1.68129 -0.00001 0.00000 -0.00045 -0.00045 1.68084 A36 1.12911 0.00001 0.00000 -0.00004 -0.00004 1.12907 A37 0.98492 0.00001 0.00000 0.00008 0.00008 0.98499 A38 0.76434 0.00001 0.00000 -0.00015 -0.00015 0.76419 A39 1.28298 0.00000 0.00000 0.00013 0.00013 1.28311 A40 0.85007 0.00001 0.00000 -0.00020 -0.00020 0.84987 A41 2.31872 0.00000 0.00000 0.00064 0.00064 2.31936 A42 1.68115 -0.00001 0.00000 -0.00048 -0.00048 1.68067 A43 1.18680 0.00002 0.00000 -0.00003 -0.00003 1.18677 A44 1.50588 0.00001 0.00000 -0.00024 -0.00024 1.50564 A45 0.64824 0.00000 0.00000 0.00009 0.00009 0.64833 A46 0.91261 0.00001 0.00000 -0.00002 -0.00002 0.91259 A47 2.43176 0.00000 0.00000 -0.00038 -0.00038 2.43138 A48 1.27903 0.00002 0.00000 0.00005 0.00005 1.27908 A49 1.62019 0.00002 0.00000 -0.00015 -0.00015 1.62004 A50 1.18677 0.00001 0.00000 -0.00006 -0.00006 1.18670 A51 1.86926 -0.00002 0.00000 0.00001 0.00001 1.86928 A52 1.98290 0.00000 0.00000 -0.00033 -0.00033 1.98257 A53 1.61977 0.00001 0.00000 0.00014 0.00014 1.61990 A54 1.86850 -0.00001 0.00000 0.00071 0.00071 1.86921 A55 1.98272 -0.00001 0.00000 -0.00040 -0.00040 1.98232 A56 1.95991 0.00001 0.00000 -0.00006 -0.00006 1.95984 A57 0.64876 0.00000 0.00000 -0.00026 -0.00026 0.64850 A58 1.80073 -0.00001 0.00000 0.00070 0.00070 1.80143 A59 1.50538 0.00000 0.00000 0.00006 0.00006 1.50544 A60 1.80177 -0.00001 0.00000 -0.00021 -0.00021 1.80156 A61 2.43170 0.00000 0.00000 -0.00053 -0.00053 2.43117 A62 2.24432 0.00001 0.00000 -0.00001 -0.00001 2.24432 A63 1.05732 0.00000 0.00000 0.00035 0.00035 1.05767 A64 1.73180 0.00002 0.00000 -0.00017 -0.00017 1.73163 A65 0.82130 0.00000 0.00000 -0.00022 -0.00022 0.82107 A66 1.50636 0.00000 0.00000 0.00010 0.00010 1.50646 D1 -0.02570 0.00000 0.00000 -0.00036 -0.00036 -0.02606 D2 3.13370 0.00000 0.00000 -0.00021 -0.00021 3.13349 D3 3.12085 0.00000 0.00000 -0.00028 -0.00028 3.12056 D4 -0.00294 0.00000 0.00000 -0.00013 -0.00013 -0.00307 D5 0.00016 0.00000 0.00000 -0.00008 -0.00008 0.00007 D6 -3.13646 0.00000 0.00000 -0.00012 -0.00012 -3.13658 D7 3.13699 0.00000 0.00000 -0.00016 -0.00016 3.13683 D8 0.00036 0.00000 0.00000 -0.00019 -0.00019 0.00017 D9 0.02455 0.00001 0.00000 0.00074 0.00074 0.02529 D10 2.98455 0.00000 0.00000 0.00015 0.00015 2.98470 D11 1.67819 0.00000 0.00000 0.00045 0.00045 1.67864 D12 -3.13411 0.00001 0.00000 0.00059 0.00059 -3.13352 D13 -0.17412 0.00000 0.00000 0.00001 0.00001 -0.17411 D14 -1.48048 0.00000 0.00000 0.00030 0.00030 -1.48018 D15 0.00082 -0.00001 0.00000 -0.00067 -0.00067 0.00015 D16 2.96276 0.00000 0.00000 -0.00019 -0.00019 2.96257 D17 -2.96212 0.00000 0.00000 -0.00009 -0.00009 -2.96221 D18 -0.00018 0.00001 0.00000 0.00040 0.00040 0.00022 D19 2.68428 0.00000 0.00000 -0.00014 -0.00014 2.68413 D20 -0.09501 0.00001 0.00000 0.00014 0.00014 -0.09487 D21 -0.64216 -0.00001 0.00000 -0.00077 -0.00077 -0.64294 D22 2.86174 0.00000 0.00000 -0.00049 -0.00049 2.86124 D23 2.34334 0.00000 0.00000 0.00020 0.00020 2.34353 D24 -2.38454 0.00001 0.00000 0.00021 0.00021 -2.38432 D25 -2.19857 0.00001 0.00000 0.00006 0.00006 -2.19851 D26 1.43711 0.00002 0.00000 0.00006 0.00006 1.43717 D27 -2.87573 0.00001 0.00000 0.00030 0.00030 -2.87542 D28 2.46389 0.00002 0.00000 -0.00069 -0.00069 2.46320 D29 -0.39148 0.00001 0.00000 0.00004 0.00004 -0.39145 D30 -0.02574 0.00001 0.00000 0.00026 0.00026 -0.02548 D31 3.13292 0.00001 0.00000 0.00023 0.00023 3.13314 D32 -2.98471 0.00000 0.00000 -0.00025 -0.00025 -2.98496 D33 0.17394 0.00000 0.00000 -0.00028 -0.00028 0.17366 D34 -1.67975 0.00000 0.00000 0.00045 0.00045 -1.67930 D35 1.47891 0.00000 0.00000 0.00041 0.00041 1.47932 D36 -2.86120 -0.00001 0.00000 -0.00026 -0.00026 -2.86147 D37 0.64332 0.00000 0.00000 -0.00031 -0.00031 0.64301 D38 0.09449 0.00000 0.00000 0.00023 0.00023 0.09472 D39 -2.68417 0.00001 0.00000 0.00019 0.00019 -2.68399 D40 2.87575 -0.00001 0.00000 -0.00026 -0.00026 2.87549 D41 2.38471 0.00000 0.00000 -0.00021 -0.00021 2.38449 D42 -1.43655 -0.00002 0.00000 -0.00046 -0.00046 -1.43701 D43 2.19901 0.00000 0.00000 -0.00030 -0.00030 2.19871 D44 -2.34327 0.00000 0.00000 -0.00025 -0.00025 -2.34352 D45 -2.46234 -0.00002 0.00000 -0.00063 -0.00063 -2.46296 D46 0.39132 -0.00001 0.00000 -0.00013 -0.00013 0.39119 D47 0.02590 0.00000 0.00000 0.00013 0.00013 0.02603 D48 -3.12086 0.00000 0.00000 0.00016 0.00016 -3.12069 D49 -3.13349 0.00000 0.00000 0.00016 0.00016 -3.13333 D50 0.00294 0.00000 0.00000 0.00020 0.00020 0.00314 D51 1.76326 0.00001 0.00000 0.00084 0.00084 1.76411 D52 -1.71092 0.00000 0.00000 0.00058 0.00058 -1.71034 D53 -1.82926 0.00000 0.00000 -0.00010 -0.00010 -1.82937 D54 -1.47561 0.00001 0.00000 0.00042 0.00042 -1.47519 D55 1.98727 0.00002 0.00000 0.00073 0.00073 1.98800 D56 1.47543 0.00000 0.00000 -0.00035 -0.00035 1.47508 D57 -1.98800 -0.00002 0.00000 -0.00038 -0.00038 -1.98838 D58 -1.76525 -0.00001 0.00000 0.00060 0.00060 -1.76465 D59 1.70956 0.00000 0.00000 0.00051 0.00051 1.71007 D60 0.04007 0.00001 0.00000 0.00020 0.00020 0.04026 D61 -0.91734 -0.00001 0.00000 0.00008 0.00008 -0.91726 D62 -2.06578 -0.00001 0.00000 0.00026 0.00026 -2.06552 D63 -0.04024 0.00000 0.00000 -0.00002 -0.00002 -0.04026 D64 1.82909 0.00001 0.00000 0.00032 0.00032 1.82941 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-2.082857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061226 0.720009 0.516220 2 6 0 1.980219 1.413056 0.083874 3 6 0 0.799792 0.733504 -0.434336 4 6 0 0.799762 -0.726340 -0.445821 5 6 0 1.980067 -1.414039 0.061800 6 6 0 3.061135 -0.727945 0.504957 7 1 0 -1.100928 1.103936 -1.431146 8 1 0 3.952979 1.224915 0.886256 9 1 0 1.962587 2.502763 0.093311 10 6 0 -0.360986 1.419003 -0.701508 11 6 0 -0.360999 -1.407505 -0.723999 12 1 0 1.962231 -2.503759 0.054420 13 1 0 3.952758 -1.238665 0.867244 14 1 0 -0.462498 -2.461659 -0.492783 15 16 0 -1.597922 -0.006182 0.729461 16 1 0 -0.462467 2.469342 -0.453526 17 1 0 -1.100728 -1.080955 -1.448818 18 8 0 -2.945004 -0.002615 0.262481 19 8 0 -1.123308 -0.017251 2.071912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354922 0.000000 3 C 2.453125 1.457307 0.000000 4 C 2.851607 2.500214 1.459889 0.000000 5 C 2.435069 2.827182 2.500228 1.457302 0.000000 6 C 1.447997 2.435072 2.851627 2.453118 1.354925 7 H 4.611200 3.447363 2.177978 2.816629 4.249896 8 H 1.089533 2.137989 3.453700 3.940127 3.396497 9 H 2.136369 1.089890 2.181922 3.474181 3.916968 10 C 3.699052 2.469434 1.374298 2.452593 3.753571 11 C 4.216169 3.753602 2.452602 1.374312 2.469435 12 H 3.437110 3.916967 3.474193 2.181924 1.089890 13 H 2.180471 3.396499 3.940147 3.453694 2.137991 14 H 4.853630 4.616580 3.435965 2.146354 2.714994 15 S 4.720221 3.903091 2.765970 2.765647 3.902543 16 H 4.051788 2.715006 2.146346 3.435937 4.616512 17 H 4.942338 4.249879 2.816631 2.177985 3.447349 18 O 6.054863 5.127753 3.879552 3.879271 5.127253 19 O 4.524826 3.953474 3.247033 3.246535 3.952532 6 7 8 9 10 6 C 0.000000 7 H 4.942373 0.000000 8 H 2.180467 5.561202 0.000000 9 H 3.437111 3.696731 2.494658 0.000000 10 C 4.216142 1.085889 4.600974 2.684262 0.000000 11 C 3.699072 2.711990 5.304051 4.621390 2.826598 12 H 2.136373 4.960374 4.307904 5.006673 4.621345 13 H 1.089532 6.025788 2.463654 4.307904 5.304015 14 H 4.051819 3.741869 5.915151 5.556080 3.887597 15 S 4.719974 2.479433 5.687943 4.401900 2.368298 16 H 4.853566 1.796582 4.779099 2.486170 1.083976 17 H 4.611178 2.184962 6.025742 4.960353 2.712099 18 O 6.054635 2.737415 7.034067 5.512712 3.102809 19 O 4.524378 3.678176 5.358866 4.448379 3.214937 11 12 13 14 15 11 C 0.000000 12 H 2.684233 0.000000 13 H 4.600985 2.494663 0.000000 14 H 1.083975 2.486064 4.779108 0.000000 15 S 2.367748 4.400938 5.687535 2.968574 0.000000 16 H 3.887595 5.555979 5.915063 4.931156 2.969332 17 H 1.085909 3.696731 5.561182 1.796576 2.479362 18 O 3.102248 5.511803 7.033682 3.574935 1.425733 19 O 3.214194 4.446746 5.358127 3.604090 1.423923 16 17 18 19 16 H 0.000000 17 H 3.742003 0.000000 18 O 3.575783 2.737282 0.000000 19 O 3.605231 3.677978 2.567652 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 -2.853043 0.723456 -0.446692 2 6 0 -1.801980 1.413525 0.058169 3 6 0 -0.656184 0.730419 0.644907 4 6 0 -0.655886 -0.729470 0.645633 5 6 0 -1.801297 -1.413657 0.059416 6 6 0 -2.852677 -0.724541 -0.446095 7 1 0 1.177516 1.093890 1.762503 8 1 0 -3.719982 1.230888 -0.868603 9 1 0 -1.784529 2.503275 0.057880 10 6 0 0.484930 1.414177 0.989912 11 6 0 0.485447 -1.412421 0.991570 12 1 0 -1.783221 -2.503397 0.059893 13 1 0 -3.719285 -1.232765 -0.867734 14 1 0 0.602067 -2.464817 0.759482 15 16 0 1.810764 -0.000140 -0.370496 16 1 0 0.601159 2.466339 0.756569 17 1 0 1.177688 -1.091072 1.764057 18 8 0 3.125652 0.000270 0.180667 19 8 0 1.421911 -0.001398 -1.740296 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052291 0.7011267 0.6546323 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7106727703 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400175625333E-02 A.U. after 12 cycles Convg = 0.9686D-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 -0.000008952 -0.000005721 -0.000010432 2 6 0.000014745 -0.000010321 0.000002122 3 6 -0.000027041 -0.000020789 0.000006259 4 6 -0.000012964 0.000017426 -0.000014396 5 6 0.000010026 0.000013723 0.000013230 6 6 -0.000014440 0.000005358 -0.000003229 7 1 0.000002059 -0.000001949 0.000005408 8 1 -0.000001988 0.000000483 0.000002793 9 1 -0.000000302 0.000000495 0.000001366 10 6 0.000018758 -0.000040652 0.000002277 11 6 0.000013691 0.000035485 0.000000876 12 1 0.000002653 -0.000000245 -0.000005531 13 1 -0.000000311 -0.000000333 -0.000001182 14 1 0.000001548 -0.000016116 -0.000001602 15 16 -0.000018040 0.000004765 -0.000017992 16 1 0.000001506 0.000012817 -0.000003358 17 1 0.000006633 0.000002162 0.000005542 18 8 0.000015574 0.000001310 0.000013834 19 8 -0.000003154 0.000002103 0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040652 RMS 0.000012104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026213 RMS 0.000005068 Search for a saddle point. Step number 47 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03196 -0.00001 0.00227 0.00315 0.00653 Eigenvalues --- 0.00658 0.00901 0.01028 0.01180 0.01214 Eigenvalues --- 0.01461 0.01621 0.01719 0.01937 0.02001 Eigenvalues --- 0.02066 0.02285 0.02631 0.02669 0.02800 Eigenvalues --- 0.02895 0.03811 0.04584 0.05289 0.05878 Eigenvalues --- 0.06079 0.08037 0.10426 0.10757 0.10927 Eigenvalues --- 0.11407 0.11443 0.15231 0.18659 0.18822 Eigenvalues --- 0.19707 0.19869 0.24203 0.26001 0.26085 Eigenvalues --- 0.26911 0.28118 0.32658 0.38138 0.39585 Eigenvalues --- 0.40042 0.42909 0.49872 0.50452 0.54747 Eigenvalues --- 0.69055 Eigenvectors required to have negative eigenvalues: R18 R21 D21 D19 R23 1 0.32761 0.31750 0.26567 0.23404 0.22797 R25 R29 D37 R24 D39 1 0.22774 0.21035 -0.20188 0.19685 -0.19269 RFO step: Lambda0=6.086903134D-10 Lambda=-1.04589203D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.02194752 RMS(Int)= 0.00046025 Iteration 2 RMS(Cart)= 0.00029667 RMS(Int)= 0.00018949 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56043 -0.00002 0.00000 -0.00020 -0.00010 2.56033 R2 2.73632 -0.00001 0.00000 0.00105 0.00125 2.73757 R3 2.05892 0.00000 0.00000 0.00007 0.00007 2.05899 R4 2.75391 0.00000 0.00000 -0.00002 -0.00012 2.75380 R5 2.05959 0.00000 0.00000 0.00004 0.00004 2.05964 R6 2.75879 -0.00003 0.00000 -0.00233 -0.00230 2.75649 R7 2.59705 -0.00002 0.00000 -0.00313 -0.00293 2.59411 R8 5.22693 -0.00001 0.00000 -0.03493 -0.03483 5.19209 R9 2.75390 0.00000 0.00000 0.00252 0.00243 2.75633 R10 2.59707 -0.00002 0.00000 -0.00721 -0.00708 2.59000 R11 5.22632 0.00000 0.00000 0.02676 0.02700 5.25332 R12 2.56044 -0.00002 0.00000 -0.00059 -0.00049 2.55995 R13 2.05959 0.00000 0.00000 -0.00009 -0.00009 2.05950 R14 2.05892 0.00000 0.00000 0.00009 0.00009 2.05901 R15 2.05203 0.00000 0.00000 -0.00024 0.00004 2.05207 R16 4.68545 -0.00001 0.00000 0.00811 0.00773 4.69318 R17 5.17297 0.00000 0.00000 0.05322 0.05371 5.22667 R18 4.47544 -0.00001 0.00000 -0.06804 -0.06824 4.40719 R19 2.04842 0.00001 0.00000 0.00471 0.00501 2.05342 R20 2.04842 0.00002 0.00000 0.00496 0.00515 2.05357 R21 4.47439 0.00000 0.00000 0.07059 0.07051 4.54491 R22 2.05207 -0.00001 0.00000 -0.00496 -0.00489 2.04719 R23 5.60979 0.00000 0.00000 0.11104 0.11104 5.72083 R24 6.81074 0.00000 0.00000 0.11841 0.11816 6.92890 R25 5.61123 0.00000 0.00000 -0.08663 -0.08692 5.52431 R26 4.68532 0.00000 0.00000 0.02108 0.02130 4.70662 R27 2.69424 -0.00002 0.00000 -0.00308 -0.00310 2.69115 R28 2.69083 0.00000 0.00000 0.00157 0.00172 2.69255 R29 6.81290 0.00000 0.00000 -0.13163 -0.13177 6.68113 R30 5.17271 0.00000 0.00000 0.10479 0.10447 5.27718 A1 2.10477 0.00000 0.00000 0.00030 0.00037 2.10514 A2 2.12274 0.00000 0.00000 -0.00015 -0.00018 2.12256 A3 2.05567 0.00000 0.00000 -0.00017 -0.00021 2.05546 A4 2.11906 0.00000 0.00000 -0.00219 -0.00242 2.11663 A5 2.11948 0.00000 0.00000 0.00139 0.00150 2.12098 A6 2.04452 0.00000 0.00000 0.00085 0.00096 2.04548 A7 2.05908 0.00000 0.00000 0.00317 0.00333 2.06240 A8 2.11846 0.00000 0.00000 0.00103 0.00100 2.11946 A9 2.31481 0.00000 0.00000 -0.01722 -0.01723 2.29758 A10 2.09121 0.00000 0.00000 -0.00438 -0.00450 2.08671 A11 2.05910 0.00000 0.00000 -0.00129 -0.00119 2.05791 A12 2.09120 0.00000 0.00000 0.00139 0.00139 2.09259 A13 2.11845 0.00000 0.00000 0.00025 0.00016 2.11861 A14 2.31450 0.00000 0.00000 0.00987 0.00995 2.32445 A15 2.11905 0.00000 0.00000 -0.00086 -0.00108 2.11797 A16 2.04453 0.00000 0.00000 -0.00051 -0.00040 2.04413 A17 2.11948 0.00000 0.00000 0.00133 0.00143 2.12091 A18 2.10476 0.00000 0.00000 0.00095 0.00103 2.10579 A19 2.05567 0.00000 0.00000 -0.00074 -0.00078 2.05490 A20 2.12274 0.00000 0.00000 -0.00021 -0.00025 2.12249 A21 1.73210 0.00000 0.00000 -0.05068 -0.05062 1.68148 A22 2.16693 0.00000 0.00000 -0.00291 -0.00363 2.16331 A23 2.11522 0.00000 0.00000 -0.00498 -0.00501 2.11020 A24 1.95095 0.00000 0.00000 -0.00245 -0.00225 1.94870 A25 2.11521 0.00000 0.00000 -0.00581 -0.00565 2.10956 A26 2.16689 0.00000 0.00000 0.01050 0.01010 2.17699 A27 1.95092 0.00000 0.00000 -0.00065 -0.00050 1.95041 A28 1.05800 0.00000 0.00000 -0.02801 -0.02799 1.03001 A29 0.84979 0.00000 0.00000 0.00213 0.00203 0.85181 A30 0.98500 -0.00001 0.00000 -0.00232 -0.00250 0.98250 A31 1.28326 0.00000 0.00000 -0.01287 -0.01293 1.27033 A32 0.76402 0.00000 0.00000 0.00897 0.00912 0.77314 A33 1.12899 -0.00001 0.00000 0.00286 0.00267 1.13167 A34 2.31932 0.00000 0.00000 0.02489 0.02458 2.34390 A35 1.68084 0.00000 0.00000 -0.02648 -0.02642 1.65442 A36 1.12907 -0.00001 0.00000 -0.00635 -0.00655 1.12252 A37 0.98499 -0.00001 0.00000 -0.00076 -0.00097 0.98402 A38 0.76419 0.00000 0.00000 -0.01338 -0.01328 0.75091 A39 1.28311 0.00000 0.00000 0.00785 0.00783 1.29094 A40 0.84987 0.00000 0.00000 -0.00442 -0.00451 0.84536 A41 2.31936 0.00000 0.00000 0.03113 0.03103 2.35040 A42 1.68067 0.00000 0.00000 -0.01320 -0.01308 1.66759 A43 1.18677 -0.00001 0.00000 -0.00979 -0.00995 1.17682 A44 1.50564 0.00000 0.00000 -0.01931 -0.01938 1.48627 A45 0.64833 0.00000 0.00000 0.01032 0.01031 0.65864 A46 0.91259 0.00000 0.00000 -0.00297 -0.00301 0.90958 A47 2.43138 0.00000 0.00000 -0.02101 -0.02120 2.41018 A48 1.27908 -0.00001 0.00000 -0.00438 -0.00467 1.27441 A49 1.62004 -0.00001 0.00000 -0.01480 -0.01498 1.60506 A50 1.18670 -0.00001 0.00000 0.00146 0.00120 1.18790 A51 1.86928 0.00001 0.00000 0.01144 0.01137 1.88065 A52 1.98257 0.00000 0.00000 -0.02279 -0.02269 1.95989 A53 1.61990 -0.00001 0.00000 0.00458 0.00450 1.62440 A54 1.86921 0.00001 0.00000 0.03467 0.03460 1.90381 A55 1.98232 0.00000 0.00000 -0.00529 -0.00533 1.97699 A56 1.95984 0.00000 0.00000 -0.00584 -0.00582 1.95403 A57 0.64850 0.00000 0.00000 -0.01357 -0.01356 0.63494 A58 1.80143 0.00000 0.00000 0.03494 0.03491 1.83634 A59 1.50544 0.00000 0.00000 0.01004 0.00998 1.51542 A60 1.80156 0.00000 0.00000 -0.00280 -0.00317 1.79839 A61 2.43117 0.00000 0.00000 -0.00944 -0.00963 2.42154 A62 2.24432 0.00000 0.00000 -0.00943 -0.00997 2.23435 A63 1.05767 0.00000 0.00000 0.01220 0.01217 1.06984 A64 1.73163 0.00000 0.00000 0.01877 0.01856 1.75019 A65 0.82107 0.00000 0.00000 -0.01321 -0.01312 0.80795 A66 1.50646 0.00000 0.00000 0.00223 0.00201 1.50847 D1 -0.02606 0.00000 0.00000 0.00184 0.00187 -0.02419 D2 3.13349 0.00000 0.00000 -0.00108 -0.00107 3.13242 D3 3.12056 0.00000 0.00000 0.00582 0.00583 3.12640 D4 -0.00307 0.00000 0.00000 0.00290 0.00290 -0.00017 D5 0.00007 0.00000 0.00000 -0.00395 -0.00394 -0.00386 D6 -3.13658 0.00000 0.00000 -0.00396 -0.00397 -3.14055 D7 3.13683 0.00000 0.00000 -0.00777 -0.00775 3.12907 D8 0.00017 0.00000 0.00000 -0.00779 -0.00779 -0.00762 D9 0.02529 0.00000 0.00000 0.00538 0.00535 0.03064 D10 2.98470 0.00000 0.00000 0.00377 0.00379 2.98849 D11 1.67864 0.00000 0.00000 0.03010 0.03009 1.70873 D12 -3.13352 0.00000 0.00000 0.00819 0.00817 -3.12535 D13 -0.17411 0.00000 0.00000 0.00658 0.00661 -0.16750 D14 -1.48018 0.00000 0.00000 0.03291 0.03291 -1.44726 D15 0.00015 0.00000 0.00000 -0.01031 -0.01030 -0.01015 D16 2.96257 0.00000 0.00000 -0.00816 -0.00806 2.95452 D17 -2.96221 0.00000 0.00000 -0.00930 -0.00935 -2.97156 D18 0.00022 0.00000 0.00000 -0.00715 -0.00711 -0.00689 D19 2.68413 0.00000 0.00000 -0.02532 -0.02517 2.65896 D20 -0.09487 0.00000 0.00000 0.01139 0.01140 -0.08347 D21 -0.64294 0.00000 0.00000 -0.02617 -0.02593 -0.66887 D22 2.86124 0.00000 0.00000 0.01055 0.01063 2.87188 D23 2.34353 0.00000 0.00000 -0.00081 -0.00070 2.34284 D24 -2.38432 0.00000 0.00000 -0.01469 -0.01457 -2.39889 D25 -2.19851 0.00000 0.00000 -0.01678 -0.01669 -2.21520 D26 1.43717 0.00000 0.00000 -0.01201 -0.01178 1.42539 D27 -2.87542 0.00000 0.00000 -0.00700 -0.00678 -2.88220 D28 2.46320 0.00000 0.00000 -0.04727 -0.04764 2.41555 D29 -0.39145 0.00000 0.00000 -0.00274 -0.00241 -0.39386 D30 -0.02548 0.00000 0.00000 0.00856 0.00857 -0.01692 D31 3.13314 0.00000 0.00000 0.01165 0.01166 -3.13838 D32 -2.98496 0.00000 0.00000 0.00626 0.00616 -2.97880 D33 0.17366 0.00000 0.00000 0.00934 0.00925 0.18291 D34 -1.67930 0.00000 0.00000 0.03589 0.03590 -1.64340 D35 1.47932 0.00000 0.00000 0.03897 0.03899 1.51831 D36 -2.86147 0.00000 0.00000 -0.00593 -0.00608 -2.86755 D37 0.64301 0.00000 0.00000 -0.01980 -0.01998 0.62303 D38 0.09472 0.00000 0.00000 -0.00385 -0.00390 0.09082 D39 -2.68399 0.00000 0.00000 -0.01773 -0.01779 -2.70178 D40 2.87549 0.00000 0.00000 -0.00384 -0.00401 2.87148 D41 2.38449 0.00000 0.00000 -0.00853 -0.00847 2.37602 D42 -1.43701 0.00000 0.00000 -0.01605 -0.01627 -1.45328 D43 2.19871 0.00000 0.00000 -0.01154 -0.01157 2.18714 D44 -2.34352 0.00000 0.00000 -0.00284 -0.00290 -2.34642 D45 -2.46296 0.00000 0.00000 -0.01600 -0.01626 -2.47922 D46 0.39119 0.00000 0.00000 0.01003 0.00999 0.40119 D47 0.02603 0.00000 0.00000 -0.00143 -0.00146 0.02457 D48 -3.12069 0.00000 0.00000 -0.00142 -0.00143 -3.12212 D49 -3.13333 0.00000 0.00000 -0.00467 -0.00471 -3.13804 D50 0.00314 0.00000 0.00000 -0.00466 -0.00468 -0.00154 D51 1.76411 0.00000 0.00000 0.05438 0.05385 1.81796 D52 -1.71034 0.00000 0.00000 0.02022 0.01976 -1.69058 D53 -1.82937 0.00000 0.00000 -0.00888 -0.00803 -1.83739 D54 -1.47519 0.00000 0.00000 0.01128 0.01132 -1.46387 D55 1.98800 0.00000 0.00000 0.04386 0.04395 2.03195 D56 1.47508 0.00000 0.00000 -0.00586 -0.00596 1.46911 D57 -1.98838 0.00000 0.00000 0.00879 0.00852 -1.97986 D58 -1.76465 0.00000 0.00000 0.04413 0.04432 -1.72033 D59 1.71007 0.00000 0.00000 0.03261 0.03272 1.74278 D60 0.04026 0.00000 0.00000 -0.00247 -0.00236 0.03790 D61 -0.91726 0.00000 0.00000 0.00568 0.00547 -0.91179 D62 -2.06552 0.00000 0.00000 0.01431 0.01428 -2.05124 D63 -0.04026 0.00000 0.00000 0.00106 0.00102 -0.03925 D64 1.82941 0.00000 0.00000 -0.00244 -0.00294 1.82646 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.119321 0.001800 NO RMS Displacement 0.021992 0.001200 NO Predicted change in Energy=-3.942987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.049135 0.718713 0.529568 2 6 0 1.965039 1.407799 0.098797 3 6 0 0.794354 0.721476 -0.432261 4 6 0 0.801882 -0.737024 -0.453358 5 6 0 1.988783 -1.420954 0.047623 6 6 0 3.061871 -0.729612 0.501113 7 1 0 -1.088196 1.088275 -1.456962 8 1 0 3.932804 1.226679 0.914619 9 1 0 1.936228 2.497095 0.121487 10 6 0 -0.369693 1.396680 -0.703411 11 6 0 -0.351313 -1.422128 -0.734833 12 1 0 1.981852 -2.510496 0.023052 13 1 0 3.957564 -1.236001 0.859568 14 1 0 -0.438384 -2.482289 -0.512571 15 16 0 -1.596195 0.024314 0.728859 16 1 0 -0.474564 2.449699 -0.456616 17 1 0 -1.105996 -1.096614 -1.440584 18 8 0 -2.955190 0.058109 0.304553 19 8 0 -1.092065 0.045891 2.061353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354867 0.000000 3 C 2.451358 1.457246 0.000000 4 C 2.852272 2.501614 1.458672 0.000000 5 C 2.436143 2.829316 2.499391 1.458587 0.000000 6 C 1.448661 2.435862 2.849294 2.453288 1.354668 7 H 4.604387 3.441616 2.174522 2.812709 4.245916 8 H 1.089571 2.137866 3.452417 3.940833 3.397184 9 H 2.137226 1.089913 2.182507 3.475156 3.919098 10 C 3.697061 2.468732 1.372745 2.447000 3.750404 11 C 4.212476 3.750855 2.449314 1.370567 2.467446 12 H 3.438523 3.919063 3.473198 2.182773 1.089840 13 H 2.180608 3.396852 3.937821 3.454139 2.137653 14 H 4.847190 4.613350 3.433686 2.141896 2.707654 15 S 4.701169 3.872131 2.747537 2.779937 3.924914 16 H 4.047878 2.710295 2.144178 3.432860 4.615657 17 H 4.943887 4.251239 2.816646 2.178054 3.449292 18 O 6.044745 5.106139 3.878405 3.914365 5.166866 19 O 4.466384 3.879729 3.198922 3.244035 3.962116 6 7 8 9 10 6 C 0.000000 7 H 4.935770 0.000000 8 H 2.180960 5.554637 0.000000 9 H 3.438434 3.690991 2.495863 0.000000 10 C 4.212794 1.085909 4.599827 2.684891 0.000000 11 C 3.695533 2.714146 5.300050 4.618056 2.819044 12 H 2.136944 4.956489 4.309011 5.008766 4.617742 13 H 1.089580 6.018991 2.463420 4.308894 5.300856 14 H 4.043664 3.750074 5.907673 5.552934 3.884269 15 S 4.724178 2.483524 5.661273 4.354487 2.332187 16 H 4.850941 1.797418 4.775034 2.479590 1.086625 17 H 4.612591 2.185022 6.027784 4.960840 2.702236 18 O 6.071587 2.765836 7.013002 5.468833 3.081000 19 O 4.504547 3.669485 5.287586 4.352245 3.160755 11 12 13 14 15 11 C 0.000000 12 H 2.683765 0.000000 13 H 4.598171 2.495502 0.000000 14 H 1.086703 2.478958 4.770781 0.000000 15 S 2.405062 4.441379 5.696465 3.027331 0.000000 16 H 3.883766 5.555861 5.912739 4.932438 2.923337 17 H 1.083324 3.698121 5.563251 1.796388 2.490635 18 O 3.170426 5.572375 7.054709 3.668191 1.424094 19 O 3.243833 4.487622 5.346614 3.666617 1.424834 16 17 18 19 16 H 0.000000 17 H 3.734063 0.000000 18 O 3.528822 2.792563 0.000000 19 O 3.535501 3.683623 2.560807 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 -2.826810 0.782363 -0.417967 2 6 0 -1.761855 1.422346 0.122365 3 6 0 -0.638755 0.681921 0.682706 4 6 0 -0.670749 -0.774721 0.612735 5 6 0 -1.833690 -1.403247 -0.003706 6 6 0 -2.864313 -0.664469 -0.480306 7 1 0 1.179618 0.948301 1.845079 8 1 0 -3.675737 1.330225 -0.825811 9 1 0 -1.714376 2.510217 0.169183 10 6 0 0.516017 1.316193 1.068234 11 6 0 0.450961 -1.498378 0.923445 12 1 0 -1.845630 -2.492185 -0.046408 13 1 0 -3.743030 -1.130263 -0.925366 14 1 0 0.535317 -2.544545 0.641766 15 16 0 1.810127 0.009634 -0.366086 16 1 0 0.653217 2.380009 0.894382 17 1 0 1.163787 -1.231456 1.694303 18 8 0 3.139404 -0.009374 0.144508 19 8 0 1.393092 0.122314 -1.723856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079067 0.7030043 0.6558983 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8619093769 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.415052845415E-02 A.U. after 16 cycles Convg = 0.4707D-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 -0.000025949 -0.000220741 0.000331666 2 6 -0.000088969 -0.000475312 0.000111424 3 6 0.002758794 -0.000324285 0.000273504 4 6 0.002060571 0.000209248 0.000719554 5 6 0.000074437 0.000281055 -0.000242921 6 6 0.000040196 0.000138712 -0.000014582 7 1 -0.000618918 -0.000327165 0.000198241 8 1 0.000076860 -0.000040319 -0.000178804 9 1 0.000055181 -0.000097744 -0.000040471 10 6 -0.001841187 0.003906781 -0.001078592 11 6 -0.001414384 -0.003097288 -0.000018012 12 1 -0.000005069 0.000059477 0.000191086 13 1 -0.000001855 0.000022052 -0.000008239 14 1 -0.000459493 0.001185499 -0.000051449 15 16 0.001322752 -0.000333379 0.001350591 16 1 -0.000273486 -0.000777105 -0.000115021 17 1 -0.000471961 0.000373932 -0.000206016 18 8 -0.001340711 -0.000277003 -0.001268593 19 8 0.000153192 -0.000206417 0.000046635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906781 RMS 0.000983688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002631125 RMS 0.000379002 Search for a saddle point. Step number 48 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 23 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03130 0.00093 0.00265 0.00272 0.00618 Eigenvalues --- 0.00641 0.00945 0.01017 0.01181 0.01207 Eigenvalues --- 0.01434 0.01619 0.01708 0.01931 0.01994 Eigenvalues --- 0.02083 0.02287 0.02626 0.02664 0.02784 Eigenvalues --- 0.02905 0.03809 0.04563 0.05299 0.05899 Eigenvalues --- 0.06102 0.08049 0.10428 0.10767 0.10927 Eigenvalues --- 0.11410 0.11442 0.15231 0.18647 0.18847 Eigenvalues --- 0.19702 0.19853 0.24220 0.26034 0.26092 Eigenvalues --- 0.26914 0.28118 0.32774 0.38177 0.39739 Eigenvalues --- 0.40069 0.43155 0.49875 0.50452 0.54756 Eigenvalues --- 0.69098 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R25 D19 1 0.33368 0.30788 0.26341 0.23224 0.23052 R23 R24 D39 D37 R29 1 0.22283 0.21361 -0.19846 -0.19735 0.19158 RFO step: Lambda0=2.503637919D-07 Lambda=-2.71937477D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01861966 RMS(Int)= 0.00035399 Iteration 2 RMS(Cart)= 0.00022098 RMS(Int)= 0.00013850 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56033 0.00009 0.00000 0.00024 0.00031 2.56064 R2 2.73757 -0.00029 0.00000 -0.00145 -0.00131 2.73626 R3 2.05899 -0.00002 0.00000 -0.00008 -0.00008 2.05892 R4 2.75380 -0.00015 0.00000 -0.00029 -0.00035 2.75345 R5 2.05964 -0.00010 0.00000 -0.00003 -0.00003 2.05961 R6 2.75649 0.00033 0.00000 0.00225 0.00228 2.75877 R7 2.59411 0.00263 0.00000 0.00414 0.00431 2.59842 R8 5.19209 0.00077 0.00000 0.03011 0.03016 5.22225 R9 2.75633 -0.00005 0.00000 -0.00233 -0.00240 2.75393 R10 2.59000 0.00196 0.00000 0.00711 0.00718 2.59718 R11 5.25332 0.00058 0.00000 -0.02156 -0.02137 5.23195 R12 2.55995 -0.00006 0.00000 0.00046 0.00053 2.56048 R13 2.05950 -0.00006 0.00000 0.00009 0.00009 2.05959 R14 2.05901 -0.00001 0.00000 -0.00008 -0.00008 2.05893 R15 2.05207 0.00028 0.00000 0.00000 0.00022 2.05229 R16 4.69318 0.00017 0.00000 -0.00623 -0.00657 4.68661 R17 5.22667 -0.00010 0.00000 -0.04229 -0.04187 5.18480 R18 4.40719 0.00037 0.00000 0.05659 0.05643 4.46362 R19 2.05342 -0.00104 0.00000 -0.00550 -0.00531 2.04811 R20 2.05357 -0.00105 0.00000 -0.00548 -0.00536 2.04821 R21 4.54491 0.00015 0.00000 -0.05750 -0.05755 4.48736 R22 2.04719 0.00049 0.00000 0.00462 0.00466 2.05185 R23 5.72083 -0.00029 0.00000 -0.09295 -0.09293 5.62789 R24 6.92890 -0.00007 0.00000 -0.08943 -0.08960 6.83931 R25 5.52431 0.00001 0.00000 0.06702 0.06681 5.59112 R26 4.70662 0.00018 0.00000 -0.01786 -0.01770 4.68892 R27 2.69115 0.00171 0.00000 0.00356 0.00353 2.69468 R28 2.69255 -0.00004 0.00000 -0.00164 -0.00155 2.69100 R29 6.68113 0.00023 0.00000 0.09597 0.09591 6.77704 R30 5.27718 -0.00011 0.00000 -0.09360 -0.09386 5.18332 A1 2.10514 0.00000 0.00000 -0.00042 -0.00038 2.10476 A2 2.12256 0.00004 0.00000 0.00015 0.00012 2.12268 A3 2.05546 -0.00004 0.00000 0.00031 0.00028 2.05574 A4 2.11663 0.00010 0.00000 0.00242 0.00226 2.11889 A5 2.12098 -0.00008 0.00000 -0.00160 -0.00152 2.11946 A6 2.04548 -0.00002 0.00000 -0.00085 -0.00078 2.04470 A7 2.06240 -0.00010 0.00000 -0.00309 -0.00300 2.05940 A8 2.11946 0.00010 0.00000 -0.00078 -0.00078 2.11868 A9 2.29758 0.00017 0.00000 0.01445 0.01445 2.31203 A10 2.08671 -0.00001 0.00000 0.00388 0.00379 2.09050 A11 2.05791 -0.00011 0.00000 0.00094 0.00102 2.05893 A12 2.09259 -0.00001 0.00000 -0.00130 -0.00130 2.09129 A13 2.11861 0.00013 0.00000 0.00017 0.00010 2.11872 A14 2.32445 0.00015 0.00000 -0.00797 -0.00789 2.31656 A15 2.11797 0.00013 0.00000 0.00121 0.00105 2.11902 A16 2.04413 0.00001 0.00000 0.00033 0.00041 2.04454 A17 2.12091 -0.00013 0.00000 -0.00148 -0.00141 2.11950 A18 2.10579 -0.00001 0.00000 -0.00103 -0.00098 2.10481 A19 2.05490 -0.00001 0.00000 0.00082 0.00079 2.05569 A20 2.12249 0.00002 0.00000 0.00021 0.00019 2.12267 A21 1.68148 0.00037 0.00000 0.04289 0.04291 1.72439 A22 2.16331 -0.00031 0.00000 0.00252 0.00200 2.16530 A23 2.11020 0.00011 0.00000 0.00504 0.00501 2.11522 A24 1.94870 0.00031 0.00000 0.00279 0.00289 1.95160 A25 2.10956 0.00013 0.00000 0.00611 0.00623 2.11578 A26 2.17699 -0.00028 0.00000 -0.00964 -0.00989 2.16709 A27 1.95041 0.00016 0.00000 0.00059 0.00068 1.95110 A28 1.03001 -0.00004 0.00000 0.02222 0.02222 1.05223 A29 0.85181 0.00042 0.00000 -0.00157 -0.00163 0.85019 A30 0.98250 0.00034 0.00000 0.00227 0.00214 0.98464 A31 1.27033 0.00016 0.00000 0.01105 0.01099 1.28133 A32 0.77314 0.00028 0.00000 -0.00694 -0.00683 0.76630 A33 1.13167 0.00030 0.00000 -0.00263 -0.00276 1.12890 A34 2.34390 -0.00002 0.00000 -0.01941 -0.01971 2.32419 A35 1.65442 -0.00019 0.00000 0.02104 0.02107 1.67549 A36 1.12252 0.00043 0.00000 0.00568 0.00554 1.12806 A37 0.98402 0.00049 0.00000 0.00132 0.00118 0.98520 A38 0.75091 0.00020 0.00000 0.01137 0.01143 0.76233 A39 1.29094 0.00025 0.00000 -0.00567 -0.00569 1.28526 A40 0.84536 0.00035 0.00000 0.00372 0.00364 0.84900 A41 2.35040 -0.00009 0.00000 -0.02850 -0.02858 2.32182 A42 1.66759 -0.00021 0.00000 0.01205 0.01211 1.67969 A43 1.17682 0.00042 0.00000 0.00836 0.00824 1.18506 A44 1.48627 0.00021 0.00000 0.01590 0.01582 1.50209 A45 0.65864 -0.00006 0.00000 -0.00781 -0.00781 0.65083 A46 0.90958 0.00019 0.00000 0.00179 0.00176 0.91134 A47 2.41018 0.00011 0.00000 0.01521 0.01504 2.42522 A48 1.27441 0.00063 0.00000 0.00447 0.00428 1.27869 A49 1.60506 0.00044 0.00000 0.01296 0.01283 1.61789 A50 1.18790 0.00035 0.00000 -0.00124 -0.00141 1.18649 A51 1.88065 -0.00042 0.00000 -0.00740 -0.00743 1.87322 A52 1.95989 0.00006 0.00000 0.01618 0.01624 1.97612 A53 1.62440 0.00041 0.00000 -0.00272 -0.00278 1.62163 A54 1.90381 -0.00042 0.00000 -0.03281 -0.03287 1.87094 A55 1.97699 0.00001 0.00000 0.00748 0.00744 1.98443 A56 1.95403 0.00023 0.00000 0.00578 0.00579 1.95982 A57 0.63494 -0.00002 0.00000 0.01135 0.01134 0.64628 A58 1.83634 -0.00039 0.00000 -0.03442 -0.03447 1.80187 A59 1.51542 0.00014 0.00000 -0.00811 -0.00814 1.50728 A60 1.79839 -0.00027 0.00000 0.00630 0.00607 1.80446 A61 2.42154 0.00010 0.00000 0.01138 0.01128 2.43281 A62 2.23435 0.00027 0.00000 0.00970 0.00933 2.24368 A63 1.06984 0.00000 0.00000 -0.00625 -0.00627 1.06356 A64 1.75019 0.00021 0.00000 -0.01524 -0.01548 1.73471 A65 0.80795 0.00022 0.00000 0.01054 0.01057 0.81853 A66 1.50847 0.00008 0.00000 -0.00125 -0.00137 1.50710 D1 -0.02419 -0.00001 0.00000 -0.00170 -0.00167 -0.02586 D2 3.13242 0.00003 0.00000 0.00130 0.00132 3.13374 D3 3.12640 -0.00011 0.00000 -0.00588 -0.00587 3.12052 D4 -0.00017 -0.00007 0.00000 -0.00289 -0.00288 -0.00306 D5 -0.00386 -0.00001 0.00000 0.00331 0.00332 -0.00055 D6 -3.14055 -0.00002 0.00000 0.00339 0.00338 -3.13717 D7 3.12907 0.00008 0.00000 0.00734 0.00736 3.13643 D8 -0.00762 0.00008 0.00000 0.00742 0.00742 -0.00020 D9 0.03064 0.00003 0.00000 -0.00415 -0.00417 0.02647 D10 2.98849 -0.00002 0.00000 -0.00368 -0.00367 2.98483 D11 1.70873 -0.00005 0.00000 -0.02489 -0.02489 1.68384 D12 -3.12535 0.00000 0.00000 -0.00703 -0.00704 -3.13239 D13 -0.16750 -0.00006 0.00000 -0.00656 -0.00654 -0.17404 D14 -1.44726 -0.00009 0.00000 -0.02777 -0.02776 -1.47502 D15 -0.01015 -0.00004 0.00000 0.00820 0.00820 -0.00195 D16 2.95452 0.00004 0.00000 0.00706 0.00712 2.96164 D17 -2.97156 0.00000 0.00000 0.00823 0.00819 -2.96336 D18 -0.00689 0.00008 0.00000 0.00709 0.00711 0.00022 D19 2.65896 0.00030 0.00000 0.02060 0.02070 2.67967 D20 -0.08347 -0.00011 0.00000 -0.01257 -0.01257 -0.09604 D21 -0.66887 0.00023 0.00000 0.02034 0.02050 -0.64837 D22 2.87188 -0.00018 0.00000 -0.01282 -0.01277 2.85911 D23 2.34284 -0.00003 0.00000 0.00058 0.00069 2.34353 D24 -2.39889 0.00002 0.00000 0.01198 0.01208 -2.38681 D25 -2.21520 -0.00007 0.00000 0.01327 0.01333 -2.20187 D26 1.42539 0.00040 0.00000 0.00887 0.00903 1.43442 D27 -2.88220 -0.00002 0.00000 0.00498 0.00516 -2.87705 D28 2.41555 0.00032 0.00000 0.04700 0.04667 2.46222 D29 -0.39386 0.00009 0.00000 0.00596 0.00619 -0.38767 D30 -0.01692 0.00002 0.00000 -0.00683 -0.00682 -0.02374 D31 -3.13838 -0.00002 0.00000 -0.00991 -0.00990 3.13490 D32 -2.97880 -0.00004 0.00000 -0.00551 -0.00557 -2.98437 D33 0.18291 -0.00008 0.00000 -0.00859 -0.00865 0.17426 D34 -1.64340 -0.00006 0.00000 -0.02991 -0.02991 -1.67331 D35 1.51831 -0.00010 0.00000 -0.03299 -0.03299 1.48533 D36 -2.86755 -0.00009 0.00000 0.00514 0.00504 -2.86251 D37 0.62303 -0.00016 0.00000 0.01566 0.01552 0.63855 D38 0.09082 -0.00003 0.00000 0.00403 0.00400 0.09483 D39 -2.70178 -0.00011 0.00000 0.01455 0.01449 -2.68729 D40 2.87148 0.00002 0.00000 0.00354 0.00345 2.87493 D41 2.37602 0.00008 0.00000 0.00692 0.00697 2.38299 D42 -1.45328 -0.00038 0.00000 0.01280 0.01266 -1.44062 D43 2.18714 0.00013 0.00000 0.00919 0.00918 2.19632 D44 -2.34642 -0.00006 0.00000 0.00148 0.00147 -2.34496 D45 -2.47922 0.00001 0.00000 0.01954 0.01926 -2.45996 D46 0.40119 -0.00005 0.00000 -0.00428 -0.00429 0.39689 D47 0.02457 0.00001 0.00000 0.00110 0.00108 0.02564 D48 -3.12212 0.00001 0.00000 0.00101 0.00101 -3.12111 D49 -3.13804 0.00005 0.00000 0.00434 0.00431 -3.13373 D50 -0.00154 0.00006 0.00000 0.00425 0.00424 0.00270 D51 1.81796 -0.00031 0.00000 -0.04585 -0.04620 1.77176 D52 -1.69058 0.00005 0.00000 -0.01489 -0.01520 -1.70578 D53 -1.83739 -0.00021 0.00000 0.00573 0.00635 -1.83105 D54 -1.46387 0.00025 0.00000 -0.00840 -0.00836 -1.47223 D55 2.03195 0.00001 0.00000 -0.03769 -0.03764 1.99431 D56 1.46911 -0.00009 0.00000 0.00526 0.00516 1.47428 D57 -1.97986 -0.00011 0.00000 -0.00611 -0.00630 -1.98616 D58 -1.72033 -0.00007 0.00000 -0.03962 -0.03949 -1.75982 D59 1.74278 -0.00014 0.00000 -0.03113 -0.03109 1.71170 D60 0.03790 0.00030 0.00000 0.00394 0.00399 0.04189 D61 -0.91179 -0.00022 0.00000 -0.00376 -0.00386 -0.91565 D62 -2.05124 -0.00034 0.00000 -0.01299 -0.01308 -2.06431 D63 -0.03925 -0.00015 0.00000 -0.00222 -0.00221 -0.04145 D64 1.82646 0.00031 0.00000 0.00500 0.00464 1.83110 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.107713 0.001800 NO RMS Displacement 0.018617 0.001200 NO Predicted change in Energy=-1.458219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059861 0.719409 0.518417 2 6 0 1.978219 1.411847 0.086338 3 6 0 0.799444 0.731560 -0.433971 4 6 0 0.800531 -0.728263 -0.446756 5 6 0 1.981831 -1.415293 0.059502 6 6 0 3.061782 -0.728489 0.504349 7 1 0 -1.098738 1.101454 -1.435486 8 1 0 3.950610 1.224895 0.890074 9 1 0 1.959170 2.501521 0.097659 10 6 0 -0.362815 1.415930 -0.701341 11 6 0 -0.359566 -1.410192 -0.726093 12 1 0 1.965679 -2.505019 0.049671 13 1 0 3.953980 -1.238692 0.865975 14 1 0 -0.460512 -2.464745 -0.496973 15 16 0 -1.597908 -0.000665 0.729417 16 1 0 -0.466626 2.465287 -0.450895 17 1 0 -1.101165 -1.081799 -1.447986 18 8 0 -2.947044 0.001110 0.267679 19 8 0 -1.118816 -0.000242 2.070419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355032 0.000000 3 C 2.452892 1.457060 0.000000 4 C 2.851646 2.500243 1.459879 0.000000 5 C 2.435098 2.827270 2.500106 1.457318 0.000000 6 C 1.447968 2.435135 2.851379 2.453133 1.354948 7 H 4.610601 3.446731 2.177831 2.816500 4.249577 8 H 1.089532 2.138052 3.453451 3.940170 3.396547 9 H 2.136465 1.089899 2.181824 3.474239 3.917065 10 C 3.699684 2.469999 1.375025 2.452703 3.753940 11 C 4.216217 3.753557 2.452701 1.374366 2.469681 12 H 3.437134 3.917058 3.474112 2.181942 1.089890 13 H 2.180460 3.396590 3.939905 3.453699 2.137980 14 H 4.854161 4.616885 3.436251 2.146653 2.715889 15 S 4.717822 3.898388 2.763498 2.768627 3.906980 16 H 4.052625 2.715810 2.146865 3.435763 4.616747 17 H 4.942188 4.249121 2.815814 2.178048 3.447985 18 O 6.054893 5.126527 3.880984 3.884163 5.132576 19 O 4.515302 3.939823 3.238398 3.248088 3.957293 6 7 8 9 10 6 C 0.000000 7 H 4.941819 0.000000 8 H 2.180483 5.560520 0.000000 9 H 3.437167 3.696149 2.494700 0.000000 10 C 4.216644 1.086023 4.601601 2.684869 0.000000 11 C 3.699234 2.712560 5.304083 4.621321 2.826232 12 H 2.136407 4.960140 4.307957 5.006774 4.621660 13 H 1.089540 6.025194 2.463708 4.307989 5.304546 14 H 4.052627 3.742448 5.915686 5.556280 3.887280 15 S 4.721557 2.480049 5.684528 4.394639 2.362046 16 H 4.854108 1.796949 4.780036 2.487310 1.083813 17 H 4.611569 2.183290 6.025594 4.959319 2.709481 18 O 6.057584 2.743677 7.032969 5.509255 3.101444 19 O 4.523309 3.674983 5.347267 4.429966 3.203081 11 12 13 14 15 11 C 0.000000 12 H 2.684626 0.000000 13 H 4.601171 2.494650 0.000000 14 H 1.083867 2.487336 4.780018 0.000000 15 S 2.374609 4.408287 5.689887 2.978153 0.000000 16 H 3.886713 5.556133 5.915688 4.930251 2.958692 17 H 1.085790 3.697845 5.561791 1.796497 2.481267 18 O 3.110369 5.519334 7.036988 3.584407 1.425964 19 O 3.222560 4.457739 5.358890 3.619205 1.424013 16 17 18 19 16 H 0.000000 17 H 3.738803 0.000000 18 O 3.569452 2.742894 0.000000 19 O 3.586253 3.680930 2.567545 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 -2.849577 0.733586 -0.439781 2 6 0 -1.796128 1.414260 0.073093 3 6 0 -0.653849 0.720473 0.653511 4 6 0 -0.658437 -0.739315 0.637881 5 6 0 -1.806646 -1.412848 0.044800 6 6 0 -2.855056 -0.714302 -0.453953 7 1 0 1.177922 1.065202 1.779886 8 1 0 -3.714122 1.248861 -0.857073 9 1 0 -1.774389 2.503886 0.084137 10 6 0 0.490450 1.396003 1.006970 11 6 0 0.480427 -1.430049 0.976640 12 1 0 -1.793159 -2.502606 0.034491 13 1 0 -3.723555 -1.214712 -0.881029 14 1 0 0.593704 -2.480302 0.733939 15 16 0 1.810879 0.003421 -0.370144 16 1 0 0.611818 2.449662 0.783983 17 1 0 1.175525 -1.117884 1.750160 18 8 0 3.128138 -0.007829 0.175820 19 8 0 1.417497 0.031118 -1.738463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055053 0.7011917 0.6546676 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7107684534 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400545341154E-02 A.U. after 16 cycles Convg = 0.5761D-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 -0.000040641 0.000013087 -0.000036878 2 6 0.000061415 -0.000039090 0.000018549 3 6 -0.000375622 0.000129893 -0.000040287 4 6 -0.000274594 -0.000051674 -0.000141031 5 6 0.000008064 0.000005177 0.000032828 6 6 -0.000030772 0.000002103 -0.000001291 7 1 -0.000017675 0.000003127 0.000045837 8 1 -0.000004612 -0.000002118 0.000004331 9 1 -0.000003155 -0.000004643 0.000006871 10 6 0.000281067 -0.000316114 0.000088735 11 6 0.000188451 0.000296963 0.000109241 12 1 -0.000002199 0.000004892 0.000002648 13 1 0.000000375 0.000003411 -0.000006458 14 1 0.000001552 0.000016772 0.000051772 15 16 -0.000092118 -0.000091469 -0.000155209 16 1 0.000054538 0.000114811 -0.000062781 17 1 0.000007129 -0.000023734 0.000043457 18 8 0.000284711 0.000005724 0.000037808 19 8 -0.000045913 -0.000067118 0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375622 RMS 0.000114648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301102 RMS 0.000043921 Search for a saddle point. Step number 49 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03142 0.00108 0.00242 0.00298 0.00620 Eigenvalues --- 0.00670 0.00919 0.01010 0.01181 0.01222 Eigenvalues --- 0.01431 0.01632 0.01719 0.01919 0.01990 Eigenvalues --- 0.02085 0.02286 0.02624 0.02667 0.02774 Eigenvalues --- 0.02897 0.03813 0.04566 0.05284 0.05891 Eigenvalues --- 0.06110 0.08056 0.10433 0.10808 0.10932 Eigenvalues --- 0.11412 0.11443 0.15231 0.18676 0.18865 Eigenvalues --- 0.19739 0.19886 0.24312 0.26063 0.26118 Eigenvalues --- 0.26930 0.28118 0.32863 0.38162 0.39778 Eigenvalues --- 0.40245 0.43409 0.49903 0.50492 0.54790 Eigenvalues --- 0.69193 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R23 D19 1 0.32394 0.31963 0.26606 0.23362 0.23076 R24 R25 D39 R11 D37 1 0.22797 0.22126 -0.19662 0.19145 -0.18864 RFO step: Lambda0=2.326712056D-09 Lambda=-1.07546831D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496286 RMS(Int)= 0.00002148 Iteration 2 RMS(Cart)= 0.00001325 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56064 -0.00006 0.00000 -0.00051 -0.00050 2.56014 R2 2.73626 -0.00001 0.00000 0.00025 0.00027 2.73653 R3 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R4 2.75345 0.00000 0.00000 0.00080 0.00079 2.75424 R5 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R6 2.75877 -0.00003 0.00000 -0.00039 -0.00038 2.75839 R7 2.59842 -0.00030 0.00000 -0.00272 -0.00271 2.59571 R8 5.22225 -0.00009 0.00000 0.00564 0.00565 5.22791 R9 2.75393 -0.00001 0.00000 0.00008 0.00007 2.75400 R10 2.59718 -0.00025 0.00000 -0.00080 -0.00078 2.59639 R11 5.23195 -0.00010 0.00000 -0.00883 -0.00883 5.22312 R12 2.56048 -0.00003 0.00000 -0.00023 -0.00022 2.56026 R13 2.05959 0.00000 0.00000 -0.00001 -0.00001 2.05958 R14 2.05893 0.00000 0.00000 -0.00002 -0.00002 2.05891 R15 2.05229 -0.00001 0.00000 -0.00056 -0.00055 2.05173 R16 4.68661 -0.00002 0.00000 0.00153 0.00152 4.68814 R17 5.18480 -0.00005 0.00000 -0.00475 -0.00474 5.18006 R18 4.46362 -0.00001 0.00000 0.01753 0.01752 4.48114 R19 2.04811 0.00008 0.00000 0.00089 0.00092 2.04903 R20 2.04821 0.00006 0.00000 0.00066 0.00067 2.04888 R21 4.48736 -0.00004 0.00000 -0.01940 -0.01940 4.46796 R22 2.05185 -0.00004 0.00000 0.00017 0.00017 2.05202 R23 5.62789 -0.00003 0.00000 -0.02660 -0.02660 5.60129 R24 6.83931 -0.00005 0.00000 -0.03739 -0.03741 6.80190 R25 5.59112 0.00003 0.00000 0.02996 0.02995 5.62106 R26 4.68892 -0.00002 0.00000 -0.00605 -0.00605 4.68287 R27 2.69468 -0.00023 0.00000 -0.00093 -0.00093 2.69375 R28 2.69100 0.00000 0.00000 -0.00013 -0.00012 2.69087 R29 6.77704 0.00003 0.00000 0.04628 0.04626 6.82330 R30 5.18332 -0.00005 0.00000 -0.01642 -0.01642 5.16689 A1 2.10476 0.00001 0.00000 0.00002 0.00003 2.10479 A2 2.12268 0.00000 0.00000 0.00013 0.00013 2.12281 A3 2.05574 0.00000 0.00000 -0.00016 -0.00016 2.05557 A4 2.11889 -0.00001 0.00000 0.00018 0.00016 2.11906 A5 2.11946 0.00000 0.00000 0.00013 0.00014 2.11960 A6 2.04470 0.00000 0.00000 -0.00030 -0.00029 2.04441 A7 2.05940 0.00000 0.00000 -0.00045 -0.00044 2.05897 A8 2.11868 -0.00002 0.00000 -0.00031 -0.00032 2.11837 A9 2.31203 -0.00001 0.00000 0.00284 0.00283 2.31486 A10 2.09050 0.00002 0.00000 0.00096 0.00095 2.09145 A11 2.05893 0.00000 0.00000 0.00036 0.00037 2.05930 A12 2.09129 0.00002 0.00000 -0.00029 -0.00029 2.09100 A13 2.11872 -0.00002 0.00000 -0.00051 -0.00052 2.11820 A14 2.31656 -0.00002 0.00000 -0.00382 -0.00383 2.31273 A15 2.11902 -0.00001 0.00000 -0.00007 -0.00008 2.11894 A16 2.04454 0.00001 0.00000 -0.00003 -0.00002 2.04452 A17 2.11950 0.00001 0.00000 0.00009 0.00010 2.11960 A18 2.10481 0.00001 0.00000 -0.00006 -0.00006 2.10476 A19 2.05569 -0.00001 0.00000 -0.00009 -0.00010 2.05559 A20 2.12267 0.00000 0.00000 0.00015 0.00015 2.12283 A21 1.72439 -0.00002 0.00000 0.00940 0.00940 1.73380 A22 2.16530 0.00002 0.00000 0.00240 0.00237 2.16767 A23 2.11522 0.00000 0.00000 -0.00021 -0.00020 2.11502 A24 1.95160 -0.00003 0.00000 -0.00108 -0.00106 1.95053 A25 2.11578 0.00001 0.00000 -0.00078 -0.00078 2.11501 A26 2.16709 0.00001 0.00000 0.00000 -0.00003 2.16707 A27 1.95110 -0.00003 0.00000 -0.00057 -0.00056 1.95054 A28 1.05223 0.00001 0.00000 0.00712 0.00713 1.05936 A29 0.85019 -0.00005 0.00000 -0.00084 -0.00085 0.84934 A30 0.98464 -0.00004 0.00000 0.00046 0.00045 0.98509 A31 1.28133 -0.00002 0.00000 0.00284 0.00285 1.28417 A32 0.76630 -0.00004 0.00000 -0.00343 -0.00342 0.76288 A33 1.12890 -0.00003 0.00000 0.00019 0.00018 1.12909 A34 2.32419 -0.00002 0.00000 -0.00352 -0.00353 2.32066 A35 1.67549 0.00004 0.00000 0.00547 0.00548 1.68097 A36 1.12806 -0.00004 0.00000 0.00097 0.00096 1.12902 A37 0.98520 -0.00005 0.00000 -0.00049 -0.00050 0.98470 A38 0.76233 -0.00002 0.00000 0.00271 0.00272 0.76505 A39 1.28526 -0.00003 0.00000 -0.00327 -0.00327 1.28198 A40 0.84900 -0.00004 0.00000 0.00130 0.00130 0.85030 A41 2.32182 -0.00001 0.00000 -0.00317 -0.00318 2.31864 A42 1.67969 0.00004 0.00000 0.00083 0.00085 1.68054 A43 1.18506 -0.00003 0.00000 0.00186 0.00185 1.18691 A44 1.50209 -0.00001 0.00000 0.00459 0.00459 1.50668 A45 0.65083 0.00000 0.00000 -0.00375 -0.00375 0.64708 A46 0.91134 -0.00001 0.00000 0.00130 0.00130 0.91263 A47 2.42522 0.00000 0.00000 0.00578 0.00578 2.43100 A48 1.27869 -0.00006 0.00000 0.00016 0.00015 1.27884 A49 1.61789 -0.00004 0.00000 0.00281 0.00280 1.62069 A50 1.18649 -0.00003 0.00000 -0.00008 -0.00009 1.18640 A51 1.87322 0.00003 0.00000 -0.00152 -0.00152 1.87169 A52 1.97612 0.00000 0.00000 0.00650 0.00651 1.98263 A53 1.62163 -0.00004 0.00000 -0.00289 -0.00289 1.61873 A54 1.87094 0.00003 0.00000 -0.00354 -0.00354 1.86740 A55 1.98443 0.00000 0.00000 -0.00211 -0.00211 1.98233 A56 1.95982 -0.00003 0.00000 -0.00026 -0.00025 1.95957 A57 0.64628 0.00000 0.00000 0.00324 0.00324 0.64952 A58 1.80187 0.00003 0.00000 -0.00329 -0.00328 1.79859 A59 1.50728 -0.00002 0.00000 -0.00309 -0.00309 1.50420 A60 1.80446 0.00003 0.00000 0.00040 0.00038 1.80484 A61 2.43281 -0.00001 0.00000 -0.00127 -0.00129 2.43152 A62 2.24368 -0.00002 0.00000 0.00033 0.00029 2.24397 A63 1.06356 -0.00001 0.00000 -0.00812 -0.00812 1.05544 A64 1.73471 -0.00003 0.00000 -0.00544 -0.00543 1.72928 A65 0.81853 -0.00001 0.00000 0.00250 0.00250 0.82103 A66 1.50710 -0.00002 0.00000 -0.00078 -0.00080 1.50629 D1 -0.02586 -0.00001 0.00000 -0.00031 -0.00031 -0.02618 D2 3.13374 -0.00001 0.00000 -0.00078 -0.00079 3.13295 D3 3.12052 0.00000 0.00000 0.00044 0.00044 3.12096 D4 -0.00306 0.00000 0.00000 -0.00004 -0.00004 -0.00309 D5 -0.00055 0.00001 0.00000 0.00079 0.00079 0.00024 D6 -3.13717 0.00000 0.00000 0.00058 0.00058 -3.13659 D7 3.13643 0.00000 0.00000 0.00007 0.00007 3.13650 D8 -0.00020 -0.00001 0.00000 -0.00014 -0.00014 -0.00033 D9 0.02647 0.00000 0.00000 -0.00150 -0.00150 0.02497 D10 2.98483 0.00001 0.00000 -0.00015 -0.00015 2.98467 D11 1.68384 -0.00001 0.00000 -0.00780 -0.00780 1.67603 D12 -3.13239 0.00000 0.00000 -0.00104 -0.00104 -3.13344 D13 -0.17404 0.00001 0.00000 0.00030 0.00030 -0.17373 D14 -1.47502 -0.00001 0.00000 -0.00734 -0.00735 -1.48237 D15 -0.00195 0.00001 0.00000 0.00278 0.00279 0.00084 D16 2.96164 -0.00001 0.00000 0.00002 0.00003 2.96167 D17 -2.96336 0.00001 0.00000 0.00159 0.00159 -2.96177 D18 0.00022 -0.00001 0.00000 -0.00117 -0.00116 -0.00094 D19 2.67967 -0.00002 0.00000 0.00627 0.00628 2.68595 D20 -0.09604 0.00001 0.00000 0.00265 0.00266 -0.09338 D21 -0.64837 -0.00001 0.00000 0.00749 0.00751 -0.64086 D22 2.85911 0.00002 0.00000 0.00388 0.00389 2.86299 D23 2.34353 0.00001 0.00000 0.00068 0.00068 2.34421 D24 -2.38681 0.00003 0.00000 0.00357 0.00357 -2.38324 D25 -2.20187 0.00003 0.00000 0.00483 0.00484 -2.19704 D26 1.43442 -0.00003 0.00000 0.00462 0.00464 1.43906 D27 -2.87705 0.00002 0.00000 0.00231 0.00231 -2.87473 D28 2.46222 0.00000 0.00000 0.00590 0.00590 2.46812 D29 -0.38767 0.00001 0.00000 -0.00281 -0.00279 -0.39046 D30 -0.02374 -0.00001 0.00000 -0.00241 -0.00241 -0.02614 D31 3.13490 -0.00001 0.00000 -0.00204 -0.00203 3.13287 D32 -2.98437 0.00000 0.00000 0.00038 0.00037 -2.98401 D33 0.17426 0.00000 0.00000 0.00075 0.00074 0.17500 D34 -1.67331 0.00000 0.00000 -0.00790 -0.00790 -1.68122 D35 1.48533 0.00000 0.00000 -0.00753 -0.00753 1.47779 D36 -2.86251 0.00001 0.00000 0.00157 0.00156 -2.86096 D37 0.63855 0.00003 0.00000 0.00645 0.00644 0.64500 D38 0.09483 -0.00001 0.00000 -0.00120 -0.00120 0.09363 D39 -2.68729 0.00002 0.00000 0.00368 0.00369 -2.68360 D40 2.87493 -0.00001 0.00000 0.00109 0.00108 2.87601 D41 2.38299 -0.00002 0.00000 0.00257 0.00257 2.38556 D42 -1.44062 0.00004 0.00000 0.00518 0.00517 -1.43545 D43 2.19632 -0.00002 0.00000 0.00387 0.00386 2.20018 D44 -2.34496 0.00000 0.00000 0.00203 0.00203 -2.34293 D45 -2.45996 -0.00001 0.00000 0.00218 0.00217 -2.45780 D46 0.39689 -0.00001 0.00000 -0.00483 -0.00483 0.39206 D47 0.02564 0.00000 0.00000 0.00062 0.00062 0.02626 D48 -3.12111 0.00001 0.00000 0.00083 0.00083 -3.12028 D49 -3.13373 0.00000 0.00000 0.00023 0.00023 -3.13350 D50 0.00270 0.00000 0.00000 0.00044 0.00044 0.00315 D51 1.77176 0.00000 0.00000 -0.01237 -0.01241 1.75935 D52 -1.70578 -0.00002 0.00000 -0.00897 -0.00900 -1.71478 D53 -1.83105 0.00003 0.00000 0.00225 0.00229 -1.82876 D54 -1.47223 -0.00004 0.00000 -0.00301 -0.00300 -1.47524 D55 1.99431 -0.00002 0.00000 -0.00688 -0.00686 1.98744 D56 1.47428 0.00003 0.00000 0.00070 0.00071 1.47498 D57 -1.98616 0.00001 0.00000 -0.00351 -0.00352 -1.98968 D58 -1.75982 0.00000 0.00000 -0.00918 -0.00918 -1.76899 D59 1.71170 0.00002 0.00000 -0.00465 -0.00464 1.70706 D60 0.04189 -0.00003 0.00000 -0.00194 -0.00192 0.03997 D61 -0.91565 0.00001 0.00000 -0.00161 -0.00162 -0.91727 D62 -2.06431 0.00004 0.00000 -0.00098 -0.00095 -2.06526 D63 -0.04145 0.00002 0.00000 0.00140 0.00139 -0.04006 D64 1.83110 -0.00003 0.00000 -0.00164 -0.00167 1.82943 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.037817 0.001800 NO RMS Displacement 0.004963 0.001200 NO Predicted change in Energy=-5.437202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061060 0.720055 0.516104 2 6 0 1.980716 1.413503 0.083228 3 6 0 0.799892 0.734378 -0.435125 4 6 0 0.799306 -0.725256 -0.446365 5 6 0 1.978842 -1.413605 0.062313 6 6 0 3.060082 -0.728016 0.505541 7 1 0 -1.100831 1.105238 -1.430977 8 1 0 3.952902 1.224500 0.886562 9 1 0 1.963465 2.503218 0.092555 10 6 0 -0.359756 1.420217 -0.702687 11 6 0 -0.361752 -1.405612 -0.723498 12 1 0 1.960274 -2.503309 0.055254 13 1 0 3.951347 -1.239031 0.868288 14 1 0 -0.463664 -2.459812 -0.491517 15 16 0 -1.597002 -0.008295 0.729695 16 1 0 -0.459936 2.471359 -0.456173 17 1 0 -1.101096 -1.079810 -1.449008 18 8 0 -2.944213 -0.009853 0.263877 19 8 0 -1.121720 -0.020254 2.071930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354768 0.000000 3 C 2.453146 1.457480 0.000000 4 C 2.851456 2.500098 1.459677 0.000000 5 C 2.435083 2.827187 2.500239 1.457355 0.000000 6 C 1.448109 2.435053 2.851649 2.453006 1.354830 7 H 4.610947 3.447286 2.177615 2.816148 4.249573 8 H 1.089535 2.137893 3.453774 3.939977 3.396455 9 H 2.136300 1.089890 2.182004 3.474010 3.916970 10 C 3.698332 2.468910 1.373589 2.451974 3.752973 11 C 4.215533 3.753049 2.451965 1.373951 2.468996 12 H 3.437177 3.916966 3.474129 2.181959 1.089885 13 H 2.180518 3.396416 3.940164 3.453642 2.137954 14 H 4.852889 4.616048 3.435492 2.146117 2.714242 15 S 4.719497 3.903780 2.766490 2.763954 3.899609 16 H 4.050901 2.714183 2.145859 3.435714 4.616211 17 H 4.942137 4.249932 2.816557 2.177734 3.446959 18 O 6.054724 5.129669 3.880826 3.876877 5.123242 19 O 4.523748 3.954201 3.247674 3.244870 3.948857 6 7 8 9 10 6 C 0.000000 7 H 4.942076 0.000000 8 H 2.180510 5.561064 0.000000 9 H 3.437149 3.696675 2.494680 0.000000 10 C 4.215448 1.085731 4.600330 2.683776 0.000000 11 C 3.698462 2.711298 5.303398 4.620771 2.825906 12 H 2.136352 4.959926 4.307924 5.006667 4.620722 13 H 1.089530 6.025506 2.463599 4.307883 5.303316 14 H 4.050929 3.741410 5.914332 5.555516 3.887160 15 S 4.717697 2.480855 5.687339 4.403472 2.371316 16 H 4.852980 1.796462 4.778152 2.484952 1.084299 17 H 4.610794 2.185123 6.025582 4.960447 2.712326 18 O 6.051918 2.741171 7.034314 5.516356 3.107856 19 O 4.521279 3.679338 5.357826 4.450191 3.217770 11 12 13 14 15 11 C 0.000000 12 H 2.683877 0.000000 13 H 4.600473 2.494754 0.000000 14 H 1.084223 2.485222 4.778253 0.000000 15 S 2.364341 4.397065 5.684900 2.964076 0.000000 16 H 3.887417 5.555744 5.914440 4.931299 2.974539 17 H 1.085883 3.696098 5.560790 1.796528 2.478066 18 O 3.097121 5.505892 7.030287 3.567357 1.425471 19 O 3.211104 4.441986 5.354454 3.599409 1.423950 16 17 18 19 16 H 0.000000 17 H 3.742674 0.000000 18 O 3.584204 2.734202 0.000000 19 O 3.610734 3.676967 2.567225 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 -2.853630 0.718854 -0.449058 2 6 0 -1.804279 1.412443 0.054123 3 6 0 -0.657182 0.733295 0.643337 4 6 0 -0.654252 -0.726369 0.648607 5 6 0 -1.797813 -1.414721 0.063523 6 6 0 -2.850291 -0.729244 -0.444391 7 1 0 1.175977 1.103423 1.758928 8 1 0 -3.721313 1.223227 -0.873112 9 1 0 -1.788754 2.502217 0.050374 10 6 0 0.481785 1.420119 0.986521 11 6 0 0.488376 -1.405765 0.995830 12 1 0 -1.777449 -2.504409 0.067274 13 1 0 -3.715760 -1.240352 -0.864877 14 1 0 0.606962 -2.458787 0.766439 15 16 0 1.810129 -0.000063 -0.370581 16 1 0 0.595154 2.472474 0.751149 17 1 0 1.179674 -1.081678 1.767980 18 8 0 3.125184 -0.001125 0.179504 19 8 0 1.420710 -0.007222 -1.740229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050242 0.7014513 0.6549764 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7386757524 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400354584690E-02 A.U. after 16 cycles Convg = 0.9576D-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 0.000072144 -0.000087372 0.000061354 2 6 -0.000056499 0.000043411 -0.000016034 3 6 0.000470982 -0.000074981 0.000080549 4 6 0.000355846 -0.000007571 0.000194903 5 6 0.000010160 0.000000412 -0.000066539 6 6 0.000065417 0.000067230 0.000002177 7 1 -0.000062502 -0.000042150 0.000014694 8 1 0.000005727 -0.000001079 -0.000009137 9 1 0.000009094 0.000001269 -0.000012189 10 6 -0.000392517 0.000476994 -0.000149940 11 6 -0.000316120 -0.000410579 -0.000110442 12 1 0.000001368 -0.000001905 0.000006907 13 1 -0.000003332 -0.000000853 0.000011194 14 1 0.000007875 0.000039561 -0.000043806 15 16 0.000103026 0.000042521 0.000173777 16 1 -0.000043319 -0.000131970 0.000020205 17 1 -0.000023883 0.000016317 -0.000060878 18 8 -0.000229106 0.000057180 -0.000099898 19 8 0.000025639 0.000013564 0.000003101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476994 RMS 0.000148802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000425740 RMS 0.000060063 Search for a saddle point. Step number 50 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03091 0.00100 0.00249 0.00313 0.00625 Eigenvalues --- 0.00664 0.00941 0.01018 0.01181 0.01235 Eigenvalues --- 0.01418 0.01629 0.01727 0.01915 0.01984 Eigenvalues --- 0.02080 0.02287 0.02623 0.02670 0.02787 Eigenvalues --- 0.02890 0.03837 0.04563 0.05282 0.05872 Eigenvalues --- 0.06091 0.08061 0.10435 0.10834 0.10937 Eigenvalues --- 0.11414 0.11444 0.15231 0.18687 0.18871 Eigenvalues --- 0.19761 0.19895 0.24407 0.26074 0.26191 Eigenvalues --- 0.26951 0.28118 0.32974 0.38176 0.39845 Eigenvalues --- 0.40419 0.43610 0.49930 0.50524 0.54819 Eigenvalues --- 0.69281 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R23 D19 1 0.32470 0.32064 0.26365 0.23633 0.22873 R25 R24 D39 D37 R29 1 0.22005 0.21979 -0.20273 -0.19502 0.18988 RFO step: Lambda0=2.147716744D-10 Lambda=-3.67704322D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168355 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56014 0.00010 0.00000 0.00029 0.00029 2.56043 R2 2.73653 -0.00004 0.00000 -0.00022 -0.00022 2.73632 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75424 0.00003 0.00000 -0.00034 -0.00034 2.75390 R5 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R6 2.75839 0.00008 0.00000 0.00036 0.00036 2.75875 R7 2.59571 0.00043 0.00000 0.00142 0.00142 2.59713 R8 5.22791 0.00014 0.00000 -0.00117 -0.00116 5.22674 R9 2.75400 0.00003 0.00000 -0.00014 -0.00014 2.75386 R10 2.59639 0.00035 0.00000 0.00076 0.00076 2.59715 R11 5.22312 0.00014 0.00000 0.00313 0.00313 5.22625 R12 2.56026 0.00007 0.00000 0.00017 0.00017 2.56042 R13 2.05958 0.00000 0.00000 0.00001 0.00001 2.05960 R14 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R15 2.05173 0.00003 0.00000 0.00036 0.00036 2.05209 R16 4.68814 0.00001 0.00000 -0.00262 -0.00262 4.68552 R17 5.18006 -0.00001 0.00000 -0.00616 -0.00615 5.17391 R18 4.48114 0.00002 0.00000 -0.00570 -0.00570 4.47543 R19 2.04903 -0.00013 0.00000 -0.00065 -0.00065 2.04838 R20 2.04888 -0.00011 0.00000 -0.00045 -0.00045 2.04844 R21 4.46796 0.00004 0.00000 0.00623 0.00623 4.47419 R22 2.05202 0.00005 0.00000 0.00007 0.00007 2.05209 R23 5.60129 0.00003 0.00000 0.00836 0.00836 5.60965 R24 6.80190 0.00003 0.00000 0.00837 0.00837 6.81026 R25 5.62106 -0.00002 0.00000 -0.00966 -0.00966 5.61141 R26 4.68287 0.00003 0.00000 0.00235 0.00235 4.68522 R27 2.69375 0.00023 0.00000 0.00048 0.00048 2.69423 R28 2.69087 -0.00002 0.00000 -0.00001 -0.00001 2.69087 R29 6.82330 0.00000 0.00000 -0.01020 -0.01020 6.81310 R30 5.16689 0.00004 0.00000 0.00701 0.00701 5.17391 A1 2.10479 0.00000 0.00000 -0.00002 -0.00002 2.10477 A2 2.12281 0.00000 0.00000 -0.00008 -0.00008 2.12272 A3 2.05557 0.00000 0.00000 0.00010 0.00010 2.05568 A4 2.11906 0.00001 0.00000 -0.00002 -0.00002 2.11903 A5 2.11960 -0.00001 0.00000 -0.00011 -0.00011 2.11949 A6 2.04441 0.00000 0.00000 0.00013 0.00013 2.04453 A7 2.05897 -0.00001 0.00000 0.00011 0.00011 2.05908 A8 2.11837 0.00004 0.00000 0.00015 0.00015 2.11852 A9 2.31486 0.00003 0.00000 -0.00018 -0.00018 2.31468 A10 2.09145 -0.00003 0.00000 -0.00029 -0.00029 2.09116 A11 2.05930 -0.00001 0.00000 -0.00016 -0.00016 2.05913 A12 2.09100 -0.00003 0.00000 0.00009 0.00009 2.09109 A13 2.11820 0.00004 0.00000 0.00035 0.00035 2.11855 A14 2.31273 0.00004 0.00000 0.00189 0.00189 2.31462 A15 2.11894 0.00002 0.00000 0.00009 0.00009 2.11902 A16 2.04452 0.00000 0.00000 0.00002 0.00003 2.04454 A17 2.11960 -0.00001 0.00000 -0.00011 -0.00011 2.11949 A18 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A19 2.05559 0.00000 0.00000 0.00009 0.00009 2.05568 A20 2.12283 0.00000 0.00000 -0.00010 -0.00010 2.12273 A21 1.73380 0.00003 0.00000 -0.00193 -0.00193 1.73187 A22 2.16767 -0.00002 0.00000 -0.00075 -0.00075 2.16692 A23 2.11502 -0.00001 0.00000 0.00018 0.00018 2.11520 A24 1.95053 0.00004 0.00000 0.00043 0.00043 1.95096 A25 2.11501 -0.00002 0.00000 0.00019 0.00019 2.11520 A26 2.16707 -0.00002 0.00000 -0.00029 -0.00029 2.16677 A27 1.95054 0.00004 0.00000 0.00046 0.00046 1.95100 A28 1.05936 -0.00002 0.00000 -0.00145 -0.00145 1.05791 A29 0.84934 0.00007 0.00000 0.00049 0.00049 0.84983 A30 0.98509 0.00006 0.00000 -0.00008 -0.00008 0.98501 A31 1.28417 0.00003 0.00000 -0.00089 -0.00089 1.28328 A32 0.76288 0.00005 0.00000 0.00113 0.00113 0.76402 A33 1.12909 0.00005 0.00000 -0.00014 -0.00014 1.12895 A34 2.32066 0.00002 0.00000 -0.00088 -0.00089 2.31977 A35 1.68097 -0.00004 0.00000 -0.00048 -0.00049 1.68049 A36 1.12902 0.00007 0.00000 0.00002 0.00002 1.12903 A37 0.98470 0.00007 0.00000 0.00029 0.00029 0.98500 A38 0.76505 0.00003 0.00000 -0.00083 -0.00083 0.76422 A39 1.28198 0.00004 0.00000 0.00111 0.00111 1.28309 A40 0.85030 0.00006 0.00000 -0.00042 -0.00042 0.84987 A41 2.31864 0.00003 0.00000 0.00128 0.00128 2.31991 A42 1.68054 -0.00004 0.00000 -0.00025 -0.00025 1.68029 A43 1.18691 0.00005 0.00000 -0.00027 -0.00027 1.18664 A44 1.50668 0.00003 0.00000 -0.00118 -0.00118 1.50550 A45 0.64708 -0.00001 0.00000 0.00123 0.00123 0.64831 A46 0.91263 0.00003 0.00000 -0.00028 -0.00028 0.91235 A47 2.43100 0.00002 0.00000 0.00025 0.00025 2.43124 A48 1.27884 0.00009 0.00000 0.00019 0.00019 1.27902 A49 1.62069 0.00006 0.00000 -0.00070 -0.00070 1.62000 A50 1.18640 0.00005 0.00000 0.00014 0.00014 1.18653 A51 1.87169 -0.00006 0.00000 -0.00216 -0.00216 1.86953 A52 1.98263 0.00001 0.00000 -0.00021 -0.00022 1.98242 A53 1.61873 0.00006 0.00000 0.00108 0.00108 1.61981 A54 1.86740 -0.00003 0.00000 0.00228 0.00228 1.86968 A55 1.98233 0.00000 0.00000 -0.00028 -0.00028 1.98205 A56 1.95957 0.00004 0.00000 0.00020 0.00020 1.95977 A57 0.64952 0.00000 0.00000 -0.00097 -0.00097 0.64855 A58 1.79859 -0.00002 0.00000 0.00318 0.00318 1.80177 A59 1.50420 0.00002 0.00000 0.00102 0.00102 1.50522 A60 1.80484 -0.00005 0.00000 -0.00322 -0.00322 1.80162 A61 2.43152 0.00001 0.00000 -0.00059 -0.00059 2.43093 A62 2.24397 0.00002 0.00000 0.00019 0.00019 2.24416 A63 1.05544 0.00000 0.00000 0.00200 0.00200 1.05744 A64 1.72928 0.00003 0.00000 0.00213 0.00212 1.73141 A65 0.82103 0.00002 0.00000 -0.00034 -0.00034 0.82069 A66 1.50629 0.00002 0.00000 0.00016 0.00016 1.50645 D1 -0.02618 0.00001 0.00000 0.00017 0.00017 -0.02601 D2 3.13295 0.00002 0.00000 0.00052 0.00052 3.13347 D3 3.12096 -0.00001 0.00000 -0.00028 -0.00028 3.12068 D4 -0.00309 0.00000 0.00000 0.00007 0.00007 -0.00303 D5 0.00024 -0.00001 0.00000 -0.00028 -0.00028 -0.00004 D6 -3.13659 0.00000 0.00000 -0.00013 -0.00013 -3.13672 D7 3.13650 0.00001 0.00000 0.00016 0.00016 3.13666 D8 -0.00033 0.00001 0.00000 0.00030 0.00030 -0.00003 D9 0.02497 0.00000 0.00000 0.00045 0.00044 0.02541 D10 2.98467 0.00000 0.00000 0.00021 0.00021 2.98489 D11 1.67603 0.00001 0.00000 0.00270 0.00270 1.67874 D12 -3.13344 0.00000 0.00000 0.00011 0.00011 -3.13333 D13 -0.17373 0.00000 0.00000 -0.00012 -0.00012 -0.17386 D14 -1.48237 0.00000 0.00000 0.00236 0.00236 -1.48001 D15 0.00084 -0.00001 0.00000 -0.00093 -0.00093 -0.00009 D16 2.96167 0.00002 0.00000 0.00077 0.00077 2.96243 D17 -2.96177 -0.00002 0.00000 -0.00075 -0.00075 -2.96252 D18 -0.00094 0.00001 0.00000 0.00095 0.00095 0.00001 D19 2.68595 0.00003 0.00000 -0.00163 -0.00163 2.68432 D20 -0.09338 -0.00001 0.00000 -0.00124 -0.00124 -0.09462 D21 -0.64086 0.00003 0.00000 -0.00182 -0.00182 -0.64268 D22 2.86299 -0.00001 0.00000 -0.00144 -0.00144 2.86156 D23 2.34421 0.00000 0.00000 -0.00051 -0.00051 2.34370 D24 -2.38324 -0.00002 0.00000 -0.00115 -0.00115 -2.38439 D25 -2.19704 -0.00002 0.00000 -0.00156 -0.00156 -2.19859 D26 1.43906 0.00006 0.00000 -0.00168 -0.00168 1.43738 D27 -2.87473 -0.00001 0.00000 -0.00081 -0.00080 -2.87554 D28 2.46812 -0.00001 0.00000 -0.00539 -0.00539 2.46273 D29 -0.39046 0.00000 0.00000 -0.00115 -0.00115 -0.39161 D30 -0.02614 0.00002 0.00000 0.00085 0.00085 -0.02529 D31 3.13287 0.00001 0.00000 0.00054 0.00054 3.13341 D32 -2.98401 -0.00001 0.00000 -0.00084 -0.00084 -2.98485 D33 0.17500 -0.00002 0.00000 -0.00115 -0.00115 0.17385 D34 -1.68122 0.00000 0.00000 0.00207 0.00207 -1.67915 D35 1.47779 0.00000 0.00000 0.00176 0.00176 1.47956 D36 -2.86096 -0.00001 0.00000 -0.00056 -0.00056 -2.86152 D37 0.64500 -0.00003 0.00000 -0.00191 -0.00191 0.64308 D38 0.09363 0.00001 0.00000 0.00113 0.00113 0.09476 D39 -2.68360 -0.00001 0.00000 -0.00022 -0.00022 -2.68382 D40 2.87601 0.00001 0.00000 -0.00034 -0.00034 2.87566 D41 2.38556 0.00002 0.00000 -0.00093 -0.00093 2.38464 D42 -1.43545 -0.00006 0.00000 -0.00162 -0.00162 -1.43707 D43 2.20018 0.00003 0.00000 -0.00128 -0.00129 2.19889 D44 -2.34293 -0.00001 0.00000 -0.00070 -0.00070 -2.34363 D45 -2.45780 -0.00002 0.00000 -0.00505 -0.00506 -2.46285 D46 0.39206 -0.00001 0.00000 -0.00078 -0.00078 0.39127 D47 0.02626 0.00000 0.00000 -0.00025 -0.00025 0.02601 D48 -3.12028 -0.00001 0.00000 -0.00040 -0.00040 -3.12068 D49 -3.13350 0.00000 0.00000 0.00007 0.00007 -3.13343 D50 0.00315 0.00000 0.00000 -0.00008 -0.00008 0.00307 D51 1.75935 0.00000 0.00000 0.00486 0.00485 1.76421 D52 -1.71478 0.00002 0.00000 0.00448 0.00448 -1.71030 D53 -1.82876 -0.00004 0.00000 -0.00085 -0.00084 -1.82960 D54 -1.47524 0.00004 0.00000 0.00023 0.00023 -1.47500 D55 1.98744 0.00002 0.00000 0.00080 0.00080 1.98824 D56 1.47498 -0.00003 0.00000 -0.00001 -0.00001 1.47497 D57 -1.98968 -0.00002 0.00000 0.00104 0.00104 -1.98863 D58 -1.76899 0.00001 0.00000 0.00417 0.00417 -1.76482 D59 1.70706 0.00000 0.00000 0.00297 0.00297 1.71003 D60 0.03997 0.00003 0.00000 0.00045 0.00045 0.04042 D61 -0.91727 -0.00003 0.00000 0.00028 0.00029 -0.91698 D62 -2.06526 -0.00005 0.00000 -0.00009 -0.00009 -2.06536 D63 -0.04006 -0.00002 0.00000 -0.00036 -0.00036 -0.04041 D64 1.82943 0.00005 0.00000 0.00031 0.00030 1.82974 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.014182 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-1.838602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061132 0.719994 0.516406 2 6 0 1.980135 1.413034 0.084027 3 6 0 0.799795 0.733451 -0.434328 4 6 0 0.799788 -0.726370 -0.445773 5 6 0 1.980115 -1.414070 0.061735 6 6 0 3.061131 -0.727957 0.504970 7 1 0 -1.100896 1.103617 -1.431424 8 1 0 3.952788 1.224919 0.886653 9 1 0 1.962427 2.502738 0.093606 10 6 0 -0.361002 1.418893 -0.701779 11 6 0 -0.361072 -1.407444 -0.723957 12 1 0 1.962377 -2.503790 0.054138 13 1 0 3.952795 -1.238672 0.867168 14 1 0 -0.462644 -2.461610 -0.492780 15 16 0 -1.597864 -0.006114 0.729429 16 1 0 -0.462480 2.469287 -0.454121 17 1 0 -1.100676 -1.080754 -1.448859 18 8 0 -2.945183 -0.002349 0.263160 19 8 0 -1.122751 -0.017191 2.071729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354921 0.000000 3 C 2.453105 1.457301 0.000000 4 C 2.851567 2.500191 1.459866 0.000000 5 C 2.435067 2.827191 2.500216 1.457281 0.000000 6 C 1.447996 2.435074 2.851602 2.453077 1.354918 7 H 4.611257 3.447475 2.178038 2.816551 4.249812 8 H 1.089533 2.137980 3.453679 3.940089 3.396496 9 H 2.136373 1.089890 2.181926 3.474161 3.916977 10 C 3.699114 2.469504 1.374340 2.452575 3.753593 11 C 4.216156 3.753556 2.452536 1.374352 2.469517 12 H 3.437112 3.916979 3.474181 2.181914 1.089892 13 H 2.180474 3.396504 3.940123 3.453653 2.137979 14 H 4.853664 4.616572 3.435926 2.146393 2.715124 15 S 4.720049 3.902897 2.765874 2.765611 3.902575 16 H 4.051888 2.715077 2.146359 3.435930 4.616583 17 H 4.942227 4.249719 2.816452 2.177965 3.447357 18 O 6.054894 5.127783 3.879788 3.879639 5.127581 19 O 4.524086 3.952773 3.246533 3.246061 3.952105 6 7 8 9 10 6 C 0.000000 7 H 4.942342 0.000000 8 H 2.180472 5.561288 0.000000 9 H 3.437115 3.696918 2.494651 0.000000 10 C 4.216183 1.085920 4.601036 2.684340 0.000000 11 C 3.699113 2.711693 5.304035 4.621318 2.826424 12 H 2.136374 4.960234 4.307910 5.006684 4.621358 13 H 1.089533 6.025747 2.463667 4.307912 5.304064 14 H 4.051919 3.741559 5.915181 5.556039 3.887456 15 S 4.719923 2.479470 5.687698 4.401623 2.368297 16 H 4.853664 1.796595 4.779197 2.486221 1.083956 17 H 4.611133 2.184440 6.025632 4.960162 2.711730 18 O 6.054815 2.737914 7.033985 5.512607 3.103067 19 O 4.523803 3.678148 5.358017 4.447622 3.214802 11 12 13 14 15 11 C 0.000000 12 H 2.684366 0.000000 13 H 4.601044 2.494656 0.000000 14 H 1.083986 2.486287 4.779240 0.000000 15 S 2.367639 4.401105 5.687529 2.968498 0.000000 16 H 3.887434 5.556056 5.915185 4.931049 2.969428 17 H 1.085921 3.696800 5.561159 1.796646 2.479311 18 O 3.102632 5.512264 7.033877 3.575250 1.425724 19 O 3.213849 4.446557 5.357626 3.603836 1.423947 16 17 18 19 16 H 0.000000 17 H 3.741602 0.000000 18 O 3.575932 2.737914 0.000000 19 O 3.605337 3.677797 2.567567 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 -2.852876 0.723585 -0.446785 2 6 0 -1.801786 1.413569 0.058135 3 6 0 -0.656120 0.730346 0.644975 4 6 0 -0.655917 -0.729520 0.645597 5 6 0 -1.801396 -1.413622 0.059466 6 6 0 -2.852686 -0.724411 -0.446084 7 1 0 1.177558 1.093404 1.762860 8 1 0 -3.719680 1.231101 -0.868873 9 1 0 -1.784193 2.503317 0.057756 10 6 0 0.485034 1.413970 0.990285 11 6 0 0.485480 -1.412454 0.991512 12 1 0 -1.783488 -2.503366 0.060106 13 1 0 -3.719369 -1.232566 -0.867655 14 1 0 0.602115 -2.464859 0.759419 15 16 0 1.810728 -0.000176 -0.370435 16 1 0 0.601292 2.466190 0.757311 17 1 0 1.177611 -1.091036 1.764084 18 8 0 3.125901 0.000345 0.180030 19 8 0 1.421362 -0.001363 -1.740112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053199 0.7011496 0.6546555 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7130634965 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400175778179E-02 A.U. after 15 cycles Convg = 0.7847D-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 -0.000005959 -0.000009227 -0.000003255 2 6 0.000002925 -0.000007035 -0.000001209 3 6 -0.000049869 0.000000246 -0.000008949 4 6 -0.000036635 0.000007966 -0.000023791 5 6 -0.000001474 0.000003293 0.000006108 6 6 -0.000000026 0.000013148 0.000000219 7 1 0.000017690 0.000005876 0.000013301 8 1 -0.000000184 -0.000000609 0.000000120 9 1 0.000000243 0.000000065 -0.000000459 10 6 0.000033949 -0.000067945 0.000009531 11 6 0.000023755 0.000041478 0.000008465 12 1 0.000000596 0.000000289 -0.000001270 13 1 0.000000072 0.000000803 -0.000000052 14 1 0.000000552 -0.000007269 -0.000002712 15 16 0.000004886 0.000008196 -0.000004534 16 1 -0.000003079 0.000017544 0.000004351 17 1 0.000008138 -0.000008205 0.000007694 18 8 0.000010692 -0.000001103 0.000000319 19 8 -0.000006272 0.000002490 -0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067945 RMS 0.000015990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044887 RMS 0.000006498 Search for a saddle point. Step number 51 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03084 0.00103 0.00292 0.00332 0.00603 Eigenvalues --- 0.00655 0.00956 0.00983 0.01184 0.01228 Eigenvalues --- 0.01427 0.01618 0.01740 0.01914 0.01974 Eigenvalues --- 0.02106 0.02286 0.02619 0.02670 0.02788 Eigenvalues --- 0.02878 0.03837 0.04571 0.05250 0.05854 Eigenvalues --- 0.06072 0.08066 0.10436 0.10855 0.10945 Eigenvalues --- 0.11416 0.11444 0.15231 0.18687 0.18891 Eigenvalues --- 0.19811 0.19925 0.24551 0.26077 0.26304 Eigenvalues --- 0.27003 0.28118 0.33019 0.38197 0.39918 Eigenvalues --- 0.40600 0.43734 0.49905 0.50559 0.54852 Eigenvalues --- 0.69443 Eigenvectors required to have negative eigenvalues: R21 R18 D21 R23 D19 1 0.32457 0.32249 0.25897 0.24089 0.22697 R24 R25 D39 D37 R29 1 0.22270 0.22112 -0.20830 -0.20219 0.18886 RFO step: Lambda0=1.129320734D-10 Lambda=-6.11307966D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029177 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56043 -0.00001 0.00000 -0.00004 -0.00004 2.56039 R2 2.73632 -0.00001 0.00000 -0.00001 -0.00001 2.73631 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75875 -0.00002 0.00000 -0.00009 -0.00009 2.75866 R7 2.59713 -0.00004 0.00000 -0.00012 -0.00012 2.59700 R8 5.22674 -0.00001 0.00000 -0.00051 -0.00051 5.22623 R9 2.75386 0.00000 0.00000 0.00007 0.00007 2.75393 R10 2.59715 -0.00003 0.00000 -0.00019 -0.00019 2.59696 R11 5.22625 -0.00001 0.00000 0.00048 0.00048 5.22673 R12 2.56042 0.00000 0.00000 -0.00003 -0.00003 2.56039 R13 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.05209 -0.00002 0.00000 -0.00007 -0.00007 2.05202 R16 4.68552 -0.00001 0.00000 -0.00040 -0.00040 4.68512 R17 5.17391 0.00000 0.00000 -0.00083 -0.00083 5.17308 R18 4.47543 -0.00001 0.00000 -0.00133 -0.00133 4.47410 R19 2.04838 0.00002 0.00000 0.00013 0.00013 2.04851 R20 2.04844 0.00001 0.00000 0.00006 0.00006 2.04850 R21 4.47419 0.00000 0.00000 0.00113 0.00113 4.47531 R22 2.05209 -0.00001 0.00000 -0.00010 -0.00010 2.05199 R23 5.60965 0.00000 0.00000 0.00170 0.00170 5.61135 R24 6.81026 0.00000 0.00000 0.00266 0.00266 6.81292 R25 5.61141 0.00000 0.00000 -0.00175 -0.00175 5.60966 R26 4.68522 0.00000 0.00000 0.00030 0.00030 4.68552 R27 2.69423 -0.00001 0.00000 -0.00002 -0.00002 2.69421 R28 2.69087 0.00000 0.00000 -0.00002 -0.00002 2.69085 R29 6.81310 0.00000 0.00000 -0.00235 -0.00235 6.81075 R30 5.17391 0.00000 0.00000 -0.00008 -0.00008 5.17382 A1 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A2 2.12272 0.00000 0.00000 0.00001 0.00001 2.12274 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11903 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A7 2.05908 0.00000 0.00000 0.00004 0.00004 2.05912 A8 2.11852 0.00000 0.00000 0.00001 0.00001 2.11852 A9 2.31468 0.00000 0.00000 -0.00015 -0.00015 2.31454 A10 2.09116 0.00000 0.00000 -0.00006 -0.00006 2.09111 A11 2.05913 0.00000 0.00000 -0.00005 -0.00005 2.05908 A12 2.09109 0.00000 0.00000 0.00007 0.00007 2.09116 A13 2.11855 0.00000 0.00000 -0.00004 -0.00004 2.11850 A14 2.31462 0.00000 0.00000 0.00006 0.00006 2.31467 A15 2.11902 0.00000 0.00000 0.00002 0.00002 2.11905 A16 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A17 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A18 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A20 2.12273 0.00000 0.00000 0.00001 0.00001 2.12273 A21 1.73187 0.00000 0.00000 -0.00040 -0.00040 1.73146 A22 2.16692 0.00000 0.00000 -0.00009 -0.00009 2.16683 A23 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A24 1.95096 -0.00001 0.00000 -0.00006 -0.00006 1.95090 A25 2.11520 0.00000 0.00000 0.00003 0.00003 2.11522 A26 2.16677 0.00000 0.00000 0.00017 0.00017 2.16694 A27 1.95100 0.00000 0.00000 -0.00013 -0.00013 1.95087 A28 1.05791 0.00000 0.00000 -0.00039 -0.00039 1.05751 A29 0.84983 -0.00001 0.00000 0.00003 0.00003 0.84985 A30 0.98501 -0.00001 0.00000 -0.00005 -0.00005 0.98496 A31 1.28328 0.00000 0.00000 -0.00020 -0.00020 1.28308 A32 0.76402 0.00000 0.00000 0.00019 0.00019 0.76421 A33 1.12895 -0.00001 0.00000 0.00005 0.00005 1.12900 A34 2.31977 0.00000 0.00000 -0.00017 -0.00017 2.31960 A35 1.68049 0.00001 0.00000 0.00007 0.00007 1.68056 A36 1.12903 -0.00001 0.00000 -0.00008 -0.00008 1.12895 A37 0.98500 -0.00001 0.00000 -0.00002 -0.00002 0.98498 A38 0.76422 0.00000 0.00000 -0.00020 -0.00020 0.76402 A39 1.28309 0.00000 0.00000 0.00017 0.00017 1.28326 A40 0.84987 -0.00001 0.00000 -0.00009 -0.00009 0.84978 A41 2.31991 -0.00001 0.00000 -0.00025 -0.00025 2.31966 A42 1.68029 0.00001 0.00000 0.00037 0.00037 1.68067 A43 1.18664 -0.00001 0.00000 -0.00007 -0.00007 1.18657 A44 1.50550 0.00000 0.00000 -0.00023 -0.00023 1.50528 A45 0.64831 0.00000 0.00000 0.00021 0.00021 0.64852 A46 0.91235 0.00000 0.00000 0.00007 0.00007 0.91242 A47 2.43124 0.00000 0.00000 -0.00008 -0.00008 2.43116 A48 1.27902 -0.00001 0.00000 -0.00002 -0.00002 1.27900 A49 1.62000 -0.00001 0.00000 -0.00018 -0.00018 1.61981 A50 1.18653 -0.00001 0.00000 0.00012 0.00012 1.18666 A51 1.86953 0.00000 0.00000 -0.00016 -0.00016 1.86937 A52 1.98242 0.00000 0.00000 -0.00012 -0.00012 1.98229 A53 1.61981 -0.00001 0.00000 0.00017 0.00017 1.61998 A54 1.86968 0.00000 0.00000 -0.00011 -0.00011 1.86957 A55 1.98205 0.00000 0.00000 0.00040 0.00040 1.98245 A56 1.95977 0.00000 0.00000 0.00001 0.00001 1.95978 A57 0.64855 0.00000 0.00000 -0.00024 -0.00024 0.64830 A58 1.80177 0.00000 0.00000 -0.00001 -0.00001 1.80176 A59 1.50522 0.00000 0.00000 0.00031 0.00031 1.50552 A60 1.80162 0.00000 0.00000 -0.00017 -0.00017 1.80145 A61 2.43093 0.00000 0.00000 0.00032 0.00032 2.43125 A62 2.24416 0.00000 0.00000 0.00000 0.00000 2.24416 A63 1.05744 0.00000 0.00000 0.00041 0.00041 1.05786 A64 1.73141 0.00000 0.00000 0.00051 0.00051 1.73191 A65 0.82069 0.00000 0.00000 0.00013 0.00013 0.82081 A66 1.50645 0.00000 0.00000 -0.00004 -0.00004 1.50641 D1 -0.02601 0.00000 0.00000 -0.00002 -0.00002 -0.02603 D2 3.13347 0.00000 0.00000 -0.00005 -0.00005 3.13342 D3 3.12068 0.00000 0.00000 -0.00001 -0.00001 3.12066 D4 -0.00303 0.00000 0.00000 -0.00004 -0.00004 -0.00307 D5 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D6 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D7 3.13666 0.00000 0.00000 0.00005 0.00005 3.13670 D8 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D9 0.02541 0.00000 0.00000 -0.00005 -0.00005 0.02536 D10 2.98489 0.00000 0.00000 -0.00011 -0.00011 2.98478 D11 1.67874 0.00000 0.00000 0.00043 0.00043 1.67916 D12 -3.13333 0.00000 0.00000 -0.00002 -0.00002 -3.13336 D13 -0.17386 0.00000 0.00000 -0.00008 -0.00008 -0.17394 D14 -1.48001 0.00000 0.00000 0.00045 0.00045 -1.47955 D15 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D16 2.96243 0.00000 0.00000 -0.00006 -0.00006 2.96237 D17 -2.96252 0.00000 0.00000 0.00015 0.00015 -2.96237 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 2.68432 -0.00001 0.00000 -0.00044 -0.00044 2.68388 D20 -0.09462 0.00000 0.00000 0.00005 0.00005 -0.09457 D21 -0.64268 0.00000 0.00000 -0.00049 -0.00049 -0.64318 D22 2.86156 0.00000 0.00000 0.00000 0.00000 2.86156 D23 2.34370 0.00000 0.00000 -0.00010 -0.00010 2.34359 D24 -2.38439 0.00000 0.00000 -0.00019 -0.00019 -2.38458 D25 -2.19859 0.00000 0.00000 -0.00024 -0.00024 -2.19884 D26 1.43738 -0.00001 0.00000 -0.00034 -0.00034 1.43705 D27 -2.87554 0.00000 0.00000 -0.00006 -0.00006 -2.87559 D28 2.46273 0.00000 0.00000 -0.00009 -0.00009 2.46264 D29 -0.39161 0.00000 0.00000 0.00026 0.00026 -0.39135 D30 -0.02529 0.00000 0.00000 -0.00007 -0.00007 -0.02536 D31 3.13341 0.00000 0.00000 0.00001 0.00001 3.13342 D32 -2.98485 0.00000 0.00000 0.00008 0.00008 -2.98477 D33 0.17385 0.00000 0.00000 0.00015 0.00015 0.17401 D34 -1.67915 0.00000 0.00000 0.00045 0.00045 -1.67870 D35 1.47956 0.00000 0.00000 0.00053 0.00053 1.48008 D36 -2.86152 0.00000 0.00000 -0.00003 -0.00003 -2.86156 D37 0.64308 0.00000 0.00000 -0.00022 -0.00022 0.64286 D38 0.09476 0.00000 0.00000 -0.00020 -0.00020 0.09456 D39 -2.68382 0.00000 0.00000 -0.00039 -0.00039 -2.68420 D40 2.87566 0.00000 0.00000 -0.00017 -0.00017 2.87549 D41 2.38464 0.00000 0.00000 -0.00027 -0.00027 2.38436 D42 -1.43707 0.00000 0.00000 -0.00026 -0.00026 -1.43732 D43 2.19889 0.00000 0.00000 -0.00032 -0.00032 2.19857 D44 -2.34363 0.00000 0.00000 -0.00001 -0.00001 -2.34365 D45 -2.46285 0.00000 0.00000 -0.00034 -0.00034 -2.46320 D46 0.39127 0.00000 0.00000 0.00013 0.00013 0.39140 D47 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02601 D48 -3.12068 0.00000 0.00000 0.00003 0.00003 -3.12065 D49 -3.13343 0.00000 0.00000 -0.00008 -0.00008 -3.13351 D50 0.00307 0.00000 0.00000 -0.00005 -0.00005 0.00302 D51 1.76421 0.00000 0.00000 0.00074 0.00074 1.76494 D52 -1.71030 0.00000 0.00000 0.00030 0.00030 -1.71000 D53 -1.82960 0.00000 0.00000 0.00000 0.00000 -1.82960 D54 -1.47500 -0.00001 0.00000 -0.00015 -0.00015 -1.47515 D55 1.98824 0.00000 0.00000 0.00030 0.00030 1.98854 D56 1.47497 0.00000 0.00000 0.00019 0.00019 1.47517 D57 -1.98863 0.00000 0.00000 0.00041 0.00041 -1.98822 D58 -1.76482 0.00000 0.00000 0.00066 0.00066 -1.76416 D59 1.71003 0.00000 0.00000 0.00047 0.00047 1.71050 D60 0.04042 0.00000 0.00000 -0.00004 -0.00004 0.04038 D61 -0.91698 0.00000 0.00000 -0.00008 -0.00008 -0.91706 D62 -2.06536 0.00000 0.00000 -0.00009 -0.00009 -2.06544 D63 -0.04041 0.00000 0.00000 0.00004 0.00004 -0.04037 D64 1.82974 -0.00001 0.00000 -0.00027 -0.00027 1.82947 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002217 0.001800 NO RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.051135D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061056 0.719966 0.516435 2 6 0 1.980000 1.412924 0.084138 3 6 0 0.799719 0.733272 -0.434271 4 6 0 0.799828 -0.726501 -0.445939 5 6 0 1.980242 -1.414134 0.061566 6 6 0 3.061175 -0.727980 0.504885 7 1 0 -1.100764 1.103457 -1.431450 8 1 0 3.952675 1.224937 0.886711 9 1 0 1.962166 2.502626 0.093843 10 6 0 -0.361139 1.418563 -0.701515 11 6 0 -0.360873 -1.407661 -0.724086 12 1 0 1.962627 -2.503855 0.053810 13 1 0 3.952885 -1.238645 0.867041 14 1 0 -0.462284 -2.461911 -0.493075 15 16 0 -1.597839 -0.005644 0.729462 16 1 0 -0.462753 2.468977 -0.453690 17 1 0 -1.100755 -1.081039 -1.448657 18 8 0 -2.945056 -0.001721 0.262937 19 8 0 -1.122991 -0.016018 2.071852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354901 0.000000 3 C 2.453093 1.457304 0.000000 4 C 2.851593 2.500185 1.459820 0.000000 5 C 2.435045 2.827148 2.500169 1.457319 0.000000 6 C 1.447991 2.435043 2.851570 2.453112 1.354900 7 H 4.611082 3.447301 2.177898 2.816421 4.249702 8 H 1.089534 2.137969 3.453674 3.940116 3.396476 9 H 2.136357 1.089892 2.181926 3.474141 3.916935 10 C 3.699035 2.469455 1.374276 2.452440 3.753469 11 C 4.216075 3.753479 2.452460 1.374253 2.469436 12 H 3.437090 3.916934 3.474129 2.181934 1.089891 13 H 2.180468 3.396473 3.940092 3.453690 2.137968 14 H 4.853594 4.616521 3.435885 2.146345 2.715032 15 S 4.719872 3.902525 2.765602 2.765864 3.902896 16 H 4.051841 2.715059 2.146365 3.435877 4.616521 17 H 4.942254 4.249747 2.816470 2.177924 3.447356 18 O 6.054624 5.127315 3.879388 3.879686 5.127770 19 O 4.524074 3.952396 3.246368 3.246735 3.952978 6 7 8 9 10 6 C 0.000000 7 H 4.942195 0.000000 8 H 2.180469 5.561104 0.000000 9 H 3.437090 3.696720 2.494645 0.000000 10 C 4.216073 1.085884 4.600972 2.684312 0.000000 11 C 3.699020 2.711736 5.303954 4.621240 2.826314 12 H 2.136354 4.960147 4.307889 5.006641 4.621230 13 H 1.089534 6.025602 2.463660 4.307889 5.303954 14 H 4.051815 3.741664 5.915109 5.555993 3.887385 15 S 4.720022 2.479260 5.687465 4.401030 2.367591 16 H 4.853603 1.796585 4.779154 2.486193 1.084025 17 H 4.611142 2.184563 6.025663 4.960186 2.711690 18 O 6.054816 2.737477 7.033667 5.511912 3.102258 19 O 4.524325 3.677886 5.357883 4.446828 3.214033 11 12 13 14 15 11 C 0.000000 12 H 2.684291 0.000000 13 H 4.600952 2.494640 0.000000 14 H 1.084018 2.486169 4.779122 0.000000 15 S 2.368235 4.401645 5.687684 2.969399 0.000000 16 H 3.887391 5.555995 5.915120 4.931045 2.968504 17 H 1.085868 3.696771 5.561166 1.796549 2.479469 18 O 3.103043 5.512690 7.033954 3.576065 1.425712 19 O 3.214772 4.447793 5.358255 3.605243 1.423938 16 17 18 19 16 H 0.000000 17 H 3.741606 0.000000 18 O 3.574875 2.737869 0.000000 19 O 3.604092 3.678144 2.567547 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 -2.852633 0.724458 -0.446178 2 6 0 -1.801329 1.413650 0.059323 3 6 0 -0.655888 0.729550 0.645588 4 6 0 -0.656146 -0.730270 0.645057 5 6 0 -1.801859 -1.413497 0.058270 6 6 0 -2.852898 -0.723533 -0.446727 7 1 0 1.177644 1.091164 1.763906 8 1 0 -3.719278 1.232613 -0.867828 9 1 0 -1.783357 2.503394 0.059847 10 6 0 0.485489 1.412443 0.991348 11 6 0 0.484936 -1.413871 0.990299 12 1 0 -1.784330 -2.503247 0.058040 13 1 0 -3.719739 -1.231047 -0.868746 14 1 0 0.601165 -2.466170 0.757378 15 16 0 1.810705 0.000071 -0.370450 16 1 0 0.602135 2.464875 0.759203 17 1 0 1.177427 -1.093399 1.762869 18 8 0 3.125752 -0.000068 0.180282 19 8 0 1.421626 0.000957 -1.740201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053368 0.7011546 0.6546684 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7151088810 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400174719994E-02 A.U. after 12 cycles Convg = 0.5196D-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 0.000011256 -0.000012391 0.000005926 2 6 -0.000012467 0.000006232 -0.000004238 3 6 0.000035784 -0.000002134 0.000007920 4 6 0.000032522 0.000001026 0.000017049 5 6 -0.000009600 -0.000005643 -0.000009226 6 6 0.000011048 0.000011038 0.000001089 7 1 -0.000007271 -0.000000384 -0.000006409 8 1 0.000000318 -0.000000389 0.000000379 9 1 0.000000097 0.000000320 -0.000001816 10 6 -0.000028546 0.000030704 -0.000002469 11 6 -0.000029606 -0.000023410 -0.000001051 12 1 -0.000001082 -0.000000423 0.000000640 13 1 -0.000000125 0.000000305 0.000001338 14 1 0.000000372 0.000006153 0.000001980 15 16 0.000007630 -0.000004724 -0.000003850 16 1 0.000001866 -0.000006319 -0.000002156 17 1 -0.000007039 0.000004802 -0.000003119 18 8 -0.000004436 -0.000003009 -0.000002356 19 8 -0.000000721 -0.000001755 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035784 RMS 0.000011298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028733 RMS 0.000004376 Search for a saddle point. Step number 52 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03056 0.00107 0.00286 0.00314 0.00567 Eigenvalues --- 0.00648 0.00952 0.00993 0.01184 0.01226 Eigenvalues --- 0.01426 0.01629 0.01744 0.01917 0.01967 Eigenvalues --- 0.02110 0.02285 0.02617 0.02668 0.02787 Eigenvalues --- 0.02895 0.03846 0.04577 0.05221 0.05830 Eigenvalues --- 0.06060 0.08067 0.10435 0.10872 0.10957 Eigenvalues --- 0.11417 0.11445 0.15231 0.18700 0.18908 Eigenvalues --- 0.19824 0.19940 0.24643 0.26078 0.26384 Eigenvalues --- 0.27056 0.28118 0.33067 0.38209 0.39965 Eigenvalues --- 0.40753 0.43855 0.49901 0.50589 0.54880 Eigenvalues --- 0.69547 Eigenvectors required to have negative eigenvalues: R18 R21 D21 R25 R23 1 0.33449 0.31654 0.26125 0.23640 0.22946 D19 D39 R29 D37 R24 1 0.22945 -0.21002 0.20486 -0.20275 0.19267 RFO step: Lambda0=2.523340384D-09 Lambda=-2.21755973D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014825 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R2 2.73631 -0.00001 0.00000 -0.00001 -0.00001 2.73630 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75866 0.00001 0.00000 0.00004 0.00004 2.75870 R7 2.59700 0.00003 0.00000 0.00004 0.00004 2.59704 R8 5.22623 0.00001 0.00000 0.00034 0.00034 5.22657 R9 2.75393 0.00000 0.00000 -0.00003 -0.00003 2.75391 R10 2.59696 0.00003 0.00000 0.00008 0.00008 2.59704 R11 5.22673 0.00001 0.00000 -0.00013 -0.00013 5.22659 R12 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R13 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.05202 0.00001 0.00000 0.00001 0.00001 2.05204 R16 4.68512 0.00000 0.00000 0.00008 0.00008 4.68521 R17 5.17308 0.00000 0.00000 0.00007 0.00007 5.17315 R18 4.47410 0.00000 0.00000 0.00067 0.00067 4.47477 R19 2.04851 -0.00001 0.00000 -0.00004 -0.00004 2.04847 R20 2.04850 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R21 4.47531 0.00000 0.00000 -0.00053 -0.00053 4.47478 R22 2.05199 0.00001 0.00000 0.00004 0.00004 2.05203 R23 5.61135 0.00000 0.00000 -0.00073 -0.00073 5.61062 R24 6.81292 0.00000 0.00000 -0.00086 -0.00086 6.81207 R25 5.60966 0.00000 0.00000 0.00092 0.00092 5.61058 R26 4.68552 0.00000 0.00000 -0.00031 -0.00031 4.68521 R27 2.69421 0.00001 0.00000 0.00001 0.00001 2.69422 R28 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R29 6.81075 0.00000 0.00000 0.00118 0.00118 6.81193 R30 5.17382 0.00000 0.00000 -0.00070 -0.00070 5.17313 A1 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A8 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11852 A9 2.31454 0.00000 0.00000 0.00012 0.00012 2.31466 A10 2.09111 0.00000 0.00000 0.00003 0.00003 2.09114 A11 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A12 2.09116 0.00000 0.00000 -0.00003 -0.00003 2.09114 A13 2.11850 0.00000 0.00000 0.00002 0.00002 2.11852 A14 2.31467 0.00000 0.00000 0.00000 0.00000 2.31468 A15 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A16 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A17 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A18 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A20 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12273 A21 1.73146 0.00000 0.00000 0.00034 0.00034 1.73181 A22 2.16683 0.00000 0.00000 0.00005 0.00005 2.16689 A23 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A24 1.95090 0.00000 0.00000 0.00001 0.00001 1.95091 A25 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A26 2.16694 0.00000 0.00000 -0.00005 -0.00005 2.16689 A27 1.95087 0.00000 0.00000 0.00004 0.00004 1.95091 A28 1.05751 0.00000 0.00000 0.00015 0.00015 1.05766 A29 0.84985 0.00001 0.00000 -0.00002 -0.00002 0.84983 A30 0.98496 0.00000 0.00000 0.00001 0.00001 0.98497 A31 1.28308 0.00000 0.00000 0.00007 0.00007 1.28316 A32 0.76421 0.00000 0.00000 -0.00010 -0.00010 0.76410 A33 1.12900 0.00000 0.00000 -0.00001 -0.00001 1.12899 A34 2.31960 0.00000 0.00000 -0.00005 -0.00005 2.31956 A35 1.68056 0.00000 0.00000 0.00011 0.00011 1.68067 A36 1.12895 0.00001 0.00000 0.00003 0.00003 1.12898 A37 0.98498 0.00001 0.00000 -0.00001 -0.00001 0.98497 A38 0.76402 0.00000 0.00000 0.00008 0.00008 0.76410 A39 1.28326 0.00000 0.00000 -0.00010 -0.00010 1.28316 A40 0.84978 0.00001 0.00000 0.00005 0.00005 0.84983 A41 2.31966 0.00000 0.00000 -0.00012 -0.00012 2.31954 A42 1.68067 0.00000 0.00000 0.00002 0.00002 1.68069 A43 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A44 1.50528 0.00000 0.00000 0.00012 0.00012 1.50539 A45 0.64852 0.00000 0.00000 -0.00011 -0.00011 0.64841 A46 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 A47 2.43116 0.00000 0.00000 0.00009 0.00009 2.43125 A48 1.27900 0.00001 0.00000 0.00001 0.00001 1.27901 A49 1.61981 0.00001 0.00000 0.00007 0.00007 1.61989 A50 1.18666 0.00000 0.00000 -0.00003 -0.00003 1.18663 A51 1.86937 0.00000 0.00000 0.00004 0.00004 1.86941 A52 1.98229 0.00000 0.00000 0.00011 0.00011 1.98240 A53 1.61998 0.00000 0.00000 -0.00009 -0.00009 1.61989 A54 1.86957 0.00000 0.00000 -0.00017 -0.00017 1.86940 A55 1.98245 0.00000 0.00000 -0.00001 -0.00001 1.98244 A56 1.95978 0.00000 0.00000 -0.00002 -0.00002 1.95975 A57 0.64830 0.00000 0.00000 0.00010 0.00010 0.64840 A58 1.80176 0.00000 0.00000 -0.00021 -0.00021 1.80156 A59 1.50552 0.00000 0.00000 -0.00012 -0.00012 1.50540 A60 1.80145 0.00000 0.00000 0.00013 0.00013 1.80157 A61 2.43125 0.00000 0.00000 0.00003 0.00003 2.43128 A62 2.24416 0.00000 0.00000 0.00002 0.00002 2.24418 A63 1.05786 0.00000 0.00000 -0.00016 -0.00016 1.05769 A64 1.73191 0.00000 0.00000 -0.00010 -0.00010 1.73181 A65 0.82081 0.00000 0.00000 0.00004 0.00004 0.82085 A66 1.50641 0.00000 0.00000 -0.00003 -0.00003 1.50638 D1 -0.02603 0.00000 0.00000 0.00004 0.00004 -0.02599 D2 3.13342 0.00000 0.00000 0.00006 0.00006 3.13348 D3 3.12066 0.00000 0.00000 0.00003 0.00003 3.12069 D4 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00302 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13670 0.00000 0.00000 -0.00002 -0.00002 3.13668 D8 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D9 0.02536 0.00000 0.00000 -0.00001 -0.00001 0.02535 D10 2.98478 0.00000 0.00000 0.00005 0.00005 2.98482 D11 1.67916 0.00000 0.00000 -0.00020 -0.00020 1.67897 D12 -3.13336 0.00000 0.00000 -0.00004 -0.00004 -3.13339 D13 -0.17394 0.00000 0.00000 0.00003 0.00003 -0.17392 D14 -1.47955 0.00000 0.00000 -0.00022 -0.00022 -1.47977 D15 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D16 2.96237 0.00000 0.00000 0.00003 0.00003 2.96241 D17 -2.96237 0.00000 0.00000 -0.00008 -0.00008 -2.96245 D18 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D19 2.68388 0.00000 0.00000 0.00021 0.00021 2.68409 D20 -0.09457 0.00000 0.00000 -0.00002 -0.00002 -0.09460 D21 -0.64318 0.00000 0.00000 0.00027 0.00027 -0.64291 D22 2.86156 0.00000 0.00000 0.00003 0.00003 2.86159 D23 2.34359 0.00000 0.00000 0.00002 0.00002 2.34361 D24 -2.38458 0.00000 0.00000 0.00010 0.00010 -2.38448 D25 -2.19884 0.00000 0.00000 0.00012 0.00012 -2.19871 D26 1.43705 0.00000 0.00000 0.00014 0.00014 1.43718 D27 -2.87559 0.00000 0.00000 0.00004 0.00004 -2.87556 D28 2.46264 0.00000 0.00000 0.00033 0.00033 2.46297 D29 -0.39135 0.00000 0.00000 0.00001 0.00001 -0.39134 D30 -0.02536 0.00000 0.00000 0.00003 0.00003 -0.02533 D31 3.13342 0.00000 0.00000 0.00001 0.00001 3.13343 D32 -2.98477 0.00000 0.00000 -0.00002 -0.00002 -2.98479 D33 0.17401 0.00000 0.00000 -0.00004 -0.00004 0.17396 D34 -1.67870 0.00000 0.00000 -0.00023 -0.00023 -1.67893 D35 1.48008 0.00000 0.00000 -0.00026 -0.00026 1.47983 D36 -2.86156 0.00000 0.00000 -0.00002 -0.00002 -2.86158 D37 0.64286 0.00000 0.00000 0.00008 0.00008 0.64294 D38 0.09456 0.00000 0.00000 0.00004 0.00004 0.09460 D39 -2.68420 0.00000 0.00000 0.00014 0.00014 -2.68407 D40 2.87549 0.00000 0.00000 0.00006 0.00006 2.87556 D41 2.38436 0.00000 0.00000 0.00011 0.00011 2.38447 D42 -1.43732 0.00000 0.00000 0.00015 0.00015 -1.43718 D43 2.19857 0.00000 0.00000 0.00014 0.00014 2.19871 D44 -2.34365 0.00000 0.00000 0.00005 0.00005 -2.34360 D45 -2.46320 0.00000 0.00000 0.00026 0.00026 -2.46294 D46 0.39140 0.00000 0.00000 -0.00001 -0.00001 0.39139 D47 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D48 -3.12065 0.00000 0.00000 -0.00004 -0.00004 -3.12068 D49 -3.13351 0.00000 0.00000 0.00001 0.00001 -3.13350 D50 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00301 D51 1.76494 0.00000 0.00000 -0.00046 -0.00046 1.76448 D52 -1.71000 0.00000 0.00000 -0.00025 -0.00025 -1.71025 D53 -1.82960 0.00000 0.00000 0.00007 0.00007 -1.82953 D54 -1.47515 0.00000 0.00000 -0.00005 -0.00005 -1.47520 D55 1.98854 0.00000 0.00000 -0.00027 -0.00027 1.98827 D56 1.47517 0.00000 0.00000 0.00006 0.00006 1.47522 D57 -1.98822 0.00000 0.00000 -0.00005 -0.00005 -1.98827 D58 -1.76416 0.00000 0.00000 -0.00034 -0.00034 -1.76449 D59 1.71050 0.00000 0.00000 -0.00024 -0.00024 1.71026 D60 0.04038 0.00000 0.00000 -0.00004 -0.00004 0.04034 D61 -0.91706 0.00000 0.00000 -0.00002 -0.00002 -0.91708 D62 -2.06544 0.00000 0.00000 -0.00001 -0.00001 -2.06545 D63 -0.04037 0.00000 0.00000 0.00003 0.00003 -0.04035 D64 1.82947 0.00000 0.00000 0.00005 0.00005 1.82952 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-9.826129D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,15) 2.7656 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R11 R(4,15) 2.7659 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R16 R(7,15) 2.4793 -DE/DX = 0.0 ! ! R17 R(7,18) 2.7375 -DE/DX = 0.0 ! ! R18 R(10,15) 2.3676 -DE/DX = 0.0 ! ! R19 R(10,16) 1.084 -DE/DX = 0.0 ! ! R20 R(11,14) 1.084 -DE/DX = 0.0 ! ! R21 R(11,15) 2.3682 -DE/DX = 0.0 ! ! R22 R(11,17) 1.0859 -DE/DX = 0.0 ! ! R23 R(14,15) 2.9694 -DE/DX = 0.0 ! ! R24 R(14,19) 3.6052 -DE/DX = 0.0 ! ! R25 R(15,16) 2.9685 -DE/DX = 0.0 ! ! R26 R(15,17) 2.4795 -DE/DX = 0.0 ! ! R27 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R28 R(15,19) 1.4239 -DE/DX = 0.0 ! ! R29 R(16,19) 3.6041 -DE/DX = 0.0 ! ! R30 R(17,18) 2.7379 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5939 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.412 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4377 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9787 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3824 -DE/DX = 0.0 ! ! A9 A(2,3,15) 132.6131 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.8116 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.9765 -DE/DX = 0.0 ! ! A12 A(3,4,11) 119.8147 -DE/DX = 0.0 ! ! A13 A(5,4,11) 121.3813 -DE/DX = 0.0 ! ! A14 A(5,4,15) 132.6211 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.4125 -DE/DX = 0.0 ! ! A16 A(4,5,12) 117.1425 -DE/DX = 0.0 ! ! A17 A(6,5,12) 121.4375 -DE/DX = 0.0 ! ! A18 A(1,6,5) 120.5941 -DE/DX = 0.0 ! ! A19 A(1,6,13) 117.7815 -DE/DX = 0.0 ! ! A20 A(5,6,13) 121.6237 -DE/DX = 0.0 ! ! A21 A(10,7,18) 99.2055 -DE/DX = 0.0 ! ! A22 A(3,10,7) 124.1504 -DE/DX = 0.0 ! ! A23 A(3,10,16) 121.1928 -DE/DX = 0.0 ! ! A24 A(7,10,16) 111.7782 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.1934 -DE/DX = 0.0 ! ! A26 A(4,11,17) 124.1565 -DE/DX = 0.0 ! ! A27 A(14,11,17) 111.7767 -DE/DX = 0.0 ! ! A28 A(11,14,19) 60.5911 -DE/DX = 0.0 ! ! A29 A(3,15,7) 48.6931 -DE/DX = 0.0 ! ! A30 A(3,15,11) 56.4339 -DE/DX = 0.0 ! ! A31 A(3,15,14) 73.5152 -DE/DX = 0.0 ! ! A32 A(3,15,16) 43.7858 -DE/DX = 0.0 ! ! A33 A(3,15,17) 64.6869 -DE/DX = 0.0 ! ! A34 A(3,15,18) 132.9034 -DE/DX = 0.0 ! ! A35 A(3,15,19) 96.2888 -DE/DX = 0.0 ! ! A36 A(4,15,7) 64.684 -DE/DX = 0.0 ! ! A37 A(4,15,10) 56.435 -DE/DX = 0.0 ! ! A38 A(4,15,14) 43.7749 -DE/DX = 0.0 ! ! A39 A(4,15,16) 73.5256 -DE/DX = 0.0 ! ! A40 A(4,15,17) 48.6889 -DE/DX = 0.0 ! ! A41 A(4,15,18) 132.9069 -DE/DX = 0.0 ! ! A42 A(4,15,19) 96.295 -DE/DX = 0.0 ! ! A43 A(7,15,11) 67.9854 -DE/DX = 0.0 ! ! A44 A(7,15,14) 86.246 -DE/DX = 0.0 ! ! A45 A(7,15,16) 37.1575 -DE/DX = 0.0 ! ! A46 A(7,15,17) 52.2778 -DE/DX = 0.0 ! ! A47 A(7,15,19) 139.2952 -DE/DX = 0.0 ! ! A48 A(10,15,11) 73.2813 -DE/DX = 0.0 ! ! A49 A(10,15,14) 92.8085 -DE/DX = 0.0 ! ! A50 A(10,15,17) 67.9904 -DE/DX = 0.0 ! ! A51 A(10,15,18) 107.1071 -DE/DX = 0.0 ! ! A52 A(10,15,19) 113.577 -DE/DX = 0.0 ! ! A53 A(11,15,16) 92.818 -DE/DX = 0.0 ! ! A54 A(11,15,18) 107.1185 -DE/DX = 0.0 ! ! A55 A(11,15,19) 113.5861 -DE/DX = 0.0 ! ! A56 A(14,15,16) 112.287 -DE/DX = 0.0 ! ! A57 A(14,15,17) 37.1449 -DE/DX = 0.0 ! ! A58 A(14,15,18) 103.2334 -DE/DX = 0.0 ! ! A59 A(16,15,17) 86.2602 -DE/DX = 0.0 ! ! A60 A(16,15,18) 103.2153 -DE/DX = 0.0 ! ! A61 A(17,15,19) 139.3003 -DE/DX = 0.0 ! ! A62 A(18,15,19) 128.5808 -DE/DX = 0.0 ! ! A63 A(10,16,19) 60.6107 -DE/DX = 0.0 ! ! A64 A(11,17,18) 99.2312 -DE/DX = 0.0 ! ! A65 A(7,18,17) 47.0291 -DE/DX = 0.0 ! ! A66 A(14,19,16) 86.311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4915 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5317 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8009 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1759 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7197 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7197 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0011 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.453 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.015 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 96.209 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) -179.528 -DE/DX = 0.0 ! ! D13 D(9,2,3,10) -9.9661 -DE/DX = 0.0 ! ! D14 D(9,2,3,15) -84.7721 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 169.7314 -DE/DX = 0.0 ! ! D17 D(10,3,4,5) -169.7313 -DE/DX = 0.0 ! ! D18 D(10,3,4,11) -0.0003 -DE/DX = 0.0 ! ! D19 D(2,3,10,7) 153.7748 -DE/DX = 0.0 ! ! D20 D(2,3,10,16) -5.4187 -DE/DX = 0.0 ! ! D21 D(4,3,10,7) -36.8513 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 163.9552 -DE/DX = 0.0 ! ! D23 D(2,3,15,7) 134.2779 -DE/DX = 0.0 ! ! D24 D(2,3,15,11) -136.6263 -DE/DX = 0.0 ! ! D25 D(2,3,15,14) -125.984 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) 82.3367 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) -164.7594 -DE/DX = 0.0 ! ! D28 D(2,3,15,18) 141.0989 -DE/DX = 0.0 ! ! D29 D(2,3,15,19) -22.4226 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -1.4531 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) 179.5316 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -171.0149 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) 9.9698 -DE/DX = 0.0 ! ! D34 D(15,4,5,6) -96.1822 -DE/DX = 0.0 ! ! D35 D(15,4,5,12) 84.8025 -DE/DX = 0.0 ! ! D36 D(3,4,11,14) -163.9552 -DE/DX = 0.0 ! ! D37 D(3,4,11,17) 36.8333 -DE/DX = 0.0 ! ! D38 D(5,4,11,14) 5.418 -DE/DX = 0.0 ! ! D39 D(5,4,11,17) -153.7936 -DE/DX = 0.0 ! ! D40 D(5,4,15,7) 164.7537 -DE/DX = 0.0 ! ! D41 D(5,4,15,10) 136.614 -DE/DX = 0.0 ! ! D42 D(5,4,15,14) -82.3526 -DE/DX = 0.0 ! ! D43 D(5,4,15,16) 125.9687 -DE/DX = 0.0 ! ! D44 D(5,4,15,17) -134.2812 -DE/DX = 0.0 ! ! D45 D(5,4,15,18) -141.1308 -DE/DX = 0.0 ! ! D46 D(5,4,15,19) 22.4257 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 1.4901 -DE/DX = 0.0 ! ! D48 D(4,5,6,13) -178.8 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) -179.5369 -DE/DX = 0.0 ! ! D50 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D51 D(18,7,10,3) 101.1239 -DE/DX = 0.0 ! ! D52 D(18,7,10,16) -97.9759 -DE/DX = 0.0 ! ! D53 D(10,7,18,17) -104.8282 -DE/DX = 0.0 ! ! D54 D(3,10,16,19) -84.5199 -DE/DX = 0.0 ! ! D55 D(7,10,16,19) 113.935 -DE/DX = 0.0 ! ! D56 D(4,11,14,19) 84.5207 -DE/DX = 0.0 ! ! D57 D(17,11,14,19) -113.9166 -DE/DX = 0.0 ! ! D58 D(4,11,17,18) -101.0787 -DE/DX = 0.0 ! ! D59 D(14,11,17,18) 98.0043 -DE/DX = 0.0 ! ! D60 D(11,14,19,16) 2.3136 -DE/DX = 0.0 ! ! D61 D(17,15,18,7) -52.5439 -DE/DX = 0.0 ! ! D62 D(16,15,19,14) -118.3411 -DE/DX = 0.0 ! ! D63 D(10,16,19,14) -2.3133 -DE/DX = 0.0 ! ! D64 D(11,17,18,7) 104.8209 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061056 0.719966 0.516435 2 6 0 1.980000 1.412924 0.084138 3 6 0 0.799719 0.733272 -0.434271 4 6 0 0.799828 -0.726501 -0.445939 5 6 0 1.980242 -1.414134 0.061566 6 6 0 3.061175 -0.727980 0.504885 7 1 0 -1.100764 1.103457 -1.431450 8 1 0 3.952675 1.224937 0.886711 9 1 0 1.962166 2.502626 0.093843 10 6 0 -0.361139 1.418563 -0.701515 11 6 0 -0.360873 -1.407661 -0.724086 12 1 0 1.962627 -2.503855 0.053810 13 1 0 3.952885 -1.238645 0.867041 14 1 0 -0.462284 -2.461911 -0.493075 15 16 0 -1.597839 -0.005644 0.729462 16 1 0 -0.462753 2.468977 -0.453690 17 1 0 -1.100755 -1.081039 -1.448657 18 8 0 -2.945056 -0.001721 0.262937 19 8 0 -1.122991 -0.016018 2.071852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354901 0.000000 3 C 2.453093 1.457304 0.000000 4 C 2.851593 2.500185 1.459820 0.000000 5 C 2.435045 2.827148 2.500169 1.457319 0.000000 6 C 1.447991 2.435043 2.851570 2.453112 1.354900 7 H 4.611082 3.447301 2.177898 2.816421 4.249702 8 H 1.089534 2.137969 3.453674 3.940116 3.396476 9 H 2.136357 1.089892 2.181926 3.474141 3.916935 10 C 3.699035 2.469455 1.374276 2.452440 3.753469 11 C 4.216075 3.753479 2.452460 1.374253 2.469436 12 H 3.437090 3.916934 3.474129 2.181934 1.089891 13 H 2.180468 3.396473 3.940092 3.453690 2.137968 14 H 4.853594 4.616521 3.435885 2.146345 2.715032 15 S 4.719872 3.902525 2.765602 2.765864 3.902896 16 H 4.051841 2.715059 2.146365 3.435877 4.616521 17 H 4.942254 4.249747 2.816470 2.177924 3.447356 18 O 6.054624 5.127315 3.879388 3.879686 5.127770 19 O 4.524074 3.952396 3.246368 3.246735 3.952978 6 7 8 9 10 6 C 0.000000 7 H 4.942195 0.000000 8 H 2.180469 5.561104 0.000000 9 H 3.437090 3.696720 2.494645 0.000000 10 C 4.216073 1.085884 4.600972 2.684312 0.000000 11 C 3.699020 2.711736 5.303954 4.621240 2.826314 12 H 2.136354 4.960147 4.307889 5.006641 4.621230 13 H 1.089534 6.025602 2.463660 4.307889 5.303954 14 H 4.051815 3.741664 5.915109 5.555993 3.887385 15 S 4.720022 2.479260 5.687465 4.401030 2.367591 16 H 4.853603 1.796585 4.779154 2.486193 1.084025 17 H 4.611142 2.184563 6.025663 4.960186 2.711690 18 O 6.054816 2.737477 7.033667 5.511912 3.102258 19 O 4.524325 3.677886 5.357883 4.446828 3.214033 11 12 13 14 15 11 C 0.000000 12 H 2.684291 0.000000 13 H 4.600952 2.494640 0.000000 14 H 1.084018 2.486169 4.779122 0.000000 15 S 2.368235 4.401645 5.687684 2.969399 0.000000 16 H 3.887391 5.555995 5.915120 4.931045 2.968504 17 H 1.085868 3.696771 5.561166 1.796549 2.479469 18 O 3.103043 5.512690 7.033954 3.576065 1.425712 19 O 3.214772 4.447793 5.358255 3.605243 1.423938 16 17 18 19 16 H 0.000000 17 H 3.741606 0.000000 18 O 3.574875 2.737869 0.000000 19 O 3.604092 3.678144 2.567547 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 -2.852633 0.724458 -0.446178 2 6 0 -1.801329 1.413650 0.059323 3 6 0 -0.655888 0.729550 0.645588 4 6 0 -0.656146 -0.730270 0.645057 5 6 0 -1.801859 -1.413497 0.058270 6 6 0 -2.852898 -0.723533 -0.446727 7 1 0 1.177644 1.091164 1.763906 8 1 0 -3.719278 1.232613 -0.867828 9 1 0 -1.783357 2.503394 0.059847 10 6 0 0.485489 1.412443 0.991348 11 6 0 0.484936 -1.413871 0.990299 12 1 0 -1.784330 -2.503247 0.058040 13 1 0 -3.719739 -1.231047 -0.868746 14 1 0 0.601165 -2.466170 0.757378 15 16 0 1.810705 0.000071 -0.370450 16 1 0 0.602135 2.464875 0.759203 17 1 0 1.177427 -1.093399 1.762869 18 8 0 3.125752 -0.000068 0.180282 19 8 0 1.421626 0.000957 -1.740201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053368 0.7011546 0.6546684 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32947 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08206 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.00848 0.29612 -0.04786 0.38780 0.17281 2 1PX 0.00570 0.09895 -0.01417 0.03798 0.07635 3 1PY -0.00162 -0.04480 0.00724 -0.06445 0.11987 4 1PZ 0.00227 0.04781 -0.00738 0.01979 0.03671 5 2 C 1S 0.01808 0.32671 -0.04904 0.17469 0.38233 6 1PX 0.00966 0.01726 0.00024 -0.15220 0.03733 7 1PY -0.00713 -0.11650 0.01665 -0.06351 -0.00333 8 1PZ 0.00276 0.00811 -0.00170 -0.06945 0.01754 9 3 C 1S 0.06071 0.41306 -0.05961 -0.25021 0.30071 10 1PX 0.02545 -0.02943 0.00348 -0.18558 -0.00023 11 1PY -0.01004 -0.06033 0.00582 0.02712 0.20440 12 1PZ -0.00350 -0.03336 -0.00416 -0.06583 -0.01891 13 4 C 1S 0.06068 0.41305 -0.05962 -0.25019 -0.30075 14 1PX 0.02543 -0.02941 0.00347 -0.18558 0.00029 15 1PY 0.01005 0.06037 -0.00581 -0.02702 0.20439 16 1PZ -0.00349 -0.03332 -0.00416 -0.06585 0.01906 17 5 C 1S 0.01807 0.32670 -0.04905 0.17470 -0.38233 18 1PX 0.00965 0.01730 0.00023 -0.15217 -0.03734 19 1PY 0.00713 0.11648 -0.01665 0.06362 -0.00330 20 1PZ 0.00276 0.00819 -0.00172 -0.06940 -0.01756 21 6 C 1S 0.00848 0.29612 -0.04786 0.38780 -0.17278 22 1PX 0.00570 0.09897 -0.01418 0.03800 -0.07630 23 1PY 0.00161 0.04473 -0.00723 0.06442 0.11993 24 1PZ 0.00227 0.04784 -0.00739 0.01984 -0.03663 25 7 H 1S 0.03846 0.06967 -0.03631 -0.14306 0.09384 26 8 H 1S 0.00150 0.08380 -0.01418 0.14412 0.06975 27 9 H 1S 0.00609 0.09959 -0.01539 0.04586 0.17473 28 10 C 1S 0.06755 0.19940 -0.05041 -0.31641 0.30271 29 1PX 0.00851 -0.08855 -0.00021 0.05478 -0.09978 30 1PY -0.02724 -0.06517 0.01343 0.07966 0.00188 31 1PZ -0.01852 -0.02936 -0.00668 0.00871 -0.03427 32 11 C 1S 0.06747 0.19939 -0.05041 -0.31636 -0.30275 33 1PX 0.00849 -0.08852 -0.00020 0.05474 0.09980 34 1PY 0.02724 0.06523 -0.01343 -0.07969 0.00181 35 1PZ -0.01846 -0.02931 -0.00668 0.00865 0.03427 36 12 H 1S 0.00608 0.09959 -0.01540 0.04587 -0.17473 37 13 H 1S 0.00150 0.08380 -0.01418 0.14412 -0.06973 38 14 H 1S 0.02307 0.06507 -0.01686 -0.10627 -0.14078 39 15 S 1S 0.63389 -0.02780 -0.00740 -0.02250 0.00000 40 1PX 0.15140 -0.12083 -0.30237 0.09624 -0.00003 41 1PY 0.00016 0.00001 0.00019 0.00001 0.04855 42 1PZ -0.14321 -0.00138 -0.36661 -0.07502 0.00006 43 1D 0 0.04151 0.00559 0.07700 0.00423 0.00000 44 1D+1 0.07305 -0.01519 -0.00927 0.01605 -0.00001 45 1D-1 -0.00007 0.00000 -0.00007 -0.00001 0.00367 46 1D+2 0.05205 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 -0.00003 0.00000 -0.00001 0.00000 -0.00448 48 16 H 1S 0.02311 0.06508 -0.01686 -0.10628 0.14077 49 17 H 1S 0.03843 0.06966 -0.03630 -0.14305 -0.09385 50 18 O 1S 0.42852 -0.15843 -0.57013 0.08780 -0.00003 51 1PX -0.22786 0.04867 0.17943 -0.00867 0.00000 52 1PY 0.00005 -0.00001 0.00000 0.00001 0.01147 53 1PZ -0.12371 0.03188 0.04353 -0.03045 0.00002 54 19 O 1S 0.44561 0.02140 0.58787 0.06693 -0.00004 55 1PX 0.09697 -0.01913 0.02877 0.02637 -0.00001 56 1PY -0.00015 0.00000 -0.00012 -0.00001 0.01148 57 1PZ 0.24611 0.00877 0.18224 0.00624 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.28035 0.29492 -0.10221 -0.24437 -0.03424 2 1PX -0.06412 -0.15315 0.10918 0.06744 0.05689 3 1PY -0.18571 -0.11608 0.20258 -0.15092 0.03099 4 1PZ -0.03191 -0.07643 0.05063 0.03376 0.02289 5 2 C 1S -0.28203 -0.18679 0.29079 0.12651 0.03985 6 1PX 0.16701 -0.14971 -0.01802 0.26167 -0.01044 7 1PY 0.01292 0.01760 0.19787 0.01165 -0.01225 8 1PZ 0.07693 -0.07987 -0.01346 0.13108 -0.01536 9 3 C 1S 0.13116 -0.19811 -0.20638 0.21139 -0.02922 10 1PX 0.15860 0.21370 -0.04178 -0.13347 -0.03379 11 1PY 0.08660 0.07065 0.31046 0.12617 -0.04732 12 1PZ 0.05868 0.08263 -0.03354 -0.06260 -0.05943 13 4 C 1S -0.13122 -0.19806 -0.20639 -0.21129 -0.02988 14 1PX -0.15856 0.21369 -0.04189 0.13366 -0.03330 15 1PY 0.08671 -0.07083 -0.31041 0.12591 0.04776 16 1PZ -0.05862 0.08258 -0.03376 0.06290 -0.05915 17 5 C 1S 0.28201 -0.18681 0.29078 -0.12665 0.03941 18 1PX -0.16704 -0.14967 -0.01810 -0.26163 -0.01129 19 1PY 0.01304 -0.01748 -0.19785 0.01181 0.01230 20 1PZ -0.07694 -0.07986 -0.01361 -0.13103 -0.01577 21 6 C 1S 0.28040 0.29487 -0.10220 0.24450 -0.03344 22 1PX 0.06404 -0.15311 0.10910 -0.06769 0.05664 23 1PY -0.18575 0.11623 -0.20266 -0.15076 -0.03152 24 1PZ 0.03177 -0.07634 0.05048 -0.03395 0.02274 25 7 H 1S 0.14829 0.19271 0.08304 -0.20658 -0.02127 26 8 H 1S -0.13795 0.18818 -0.05356 -0.19393 -0.04031 27 9 H 1S -0.11677 -0.07303 0.24978 0.06683 0.00935 28 10 C 1S 0.35978 0.28075 0.16837 -0.24323 -0.08877 29 1PX -0.03076 0.10643 0.06147 -0.20069 0.06964 30 1PY 0.00316 0.01000 0.17411 -0.06865 -0.05512 31 1PZ -0.00222 0.04934 0.01189 -0.08757 -0.04804 32 11 C 1S -0.35978 0.28080 0.16838 0.24356 -0.08789 33 1PX 0.03079 0.10641 0.06140 0.20045 0.07026 34 1PY 0.00314 -0.01008 -0.17415 -0.06897 0.05487 35 1PZ 0.00223 0.04934 0.01176 0.08769 -0.04763 36 12 H 1S 0.11676 -0.07304 0.24978 -0.06687 0.00912 37 13 H 1S 0.13798 0.18815 -0.05355 0.19407 -0.03966 38 14 H 1S -0.16441 0.13490 0.18089 0.15860 -0.06241 39 15 S 1S 0.00003 0.09480 0.00699 -0.00084 0.50447 40 1PX -0.00005 -0.08007 0.00409 0.00014 -0.06770 41 1PY 0.06998 -0.00001 0.00004 -0.09163 -0.00020 42 1PZ 0.00008 0.07205 0.00409 -0.00018 0.05753 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1.05873 30 1PY 1.13179 31 1PZ 1.08882 32 11 C 1S 1.13337 33 1PX 1.05873 34 1PY 1.13168 35 1PZ 1.08884 36 12 H 1S 0.84452 37 13 H 1S 0.84977 38 14 H 1S 0.83412 39 15 S 1S 1.80171 40 1PX 0.81607 41 1PY 0.75528 42 1PZ 0.80753 43 1D 0 0.10732 44 1D+1 0.20228 45 1D-1 0.05505 46 1D+2 0.06773 47 1D-2 0.04652 48 16 H 1S 0.83410 49 17 H 1S 0.82431 50 18 O 1S 1.87419 51 1PX 1.51512 52 1PY 1.64443 53 1PZ 1.63916 54 19 O 1S 1.87481 55 1PX 1.66810 56 1PY 1.63621 57 1PZ 1.46482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125500 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172177 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948778 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948821 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172156 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125527 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.824288 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849774 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412708 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412610 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844518 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834117 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659487 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834103 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824312 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672899 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643940 Mulliken atomic charges: 1 1 C -0.125500 2 C -0.172177 3 C 0.051222 4 C 0.051179 5 C -0.172156 6 C -0.125527 7 H 0.175712 8 H 0.150226 9 H 0.155487 10 C -0.412708 11 C -0.412610 12 H 0.155482 13 H 0.150227 14 H 0.165883 15 S 1.340513 16 H 0.165897 17 H 0.175688 18 O -0.672899 19 O -0.643940 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024726 2 C -0.016690 3 C 0.051222 4 C 0.051179 5 C -0.016675 6 C 0.024700 10 C -0.071098 11 C -0.071039 15 S 1.340513 18 O -0.672899 19 O -0.643940 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2218 Y= -0.0019 Z= 1.9533 Tot= 3.7676 N-N= 3.377151088810D+02 E-N=-6.035289031576D+02 KE=-3.434137957382D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179097 -0.911288 2 O -1.109529 -1.101022 3 O -1.091785 -0.871273 4 O -1.031685 -1.024903 5 O -0.997332 -1.002867 6 O -0.910148 -0.910253 7 O -0.858974 -0.859478 8 O -0.782181 -0.777061 9 O -0.736732 -0.735603 10 O -0.731251 -0.607870 11 O -0.640870 -0.624417 12 O -0.619890 -0.575841 13 O -0.601198 -0.606866 14 O -0.554966 -0.472092 15 O -0.552545 -0.403007 16 O -0.541596 -0.426796 17 O -0.537173 -0.519998 18 O -0.532718 -0.426762 19 O -0.521924 -0.533831 20 O -0.512251 -0.481287 21 O -0.481913 -0.442141 22 O -0.466790 -0.448289 23 O -0.443616 -0.438847 24 O -0.435143 -0.269253 25 O -0.431659 -0.268674 26 O -0.415221 -0.381813 27 O -0.398899 -0.404876 28 O -0.329465 -0.311562 29 O -0.329416 -0.332720 30 V -0.054837 -0.293496 31 V -0.015583 -0.176851 32 V 0.016251 -0.263526 33 V 0.027788 -0.230572 34 V 0.046752 -0.097462 35 V 0.082055 -0.238586 36 V 0.102040 -0.037341 37 V 0.130770 -0.214234 38 V 0.134065 -0.206937 39 V 0.148562 -0.229265 40 V 0.159656 -0.196003 41 V 0.169941 -0.217921 42 V 0.175804 -0.197586 43 V 0.183570 -0.207586 44 V 0.196615 -0.235340 45 V 0.197521 -0.222740 46 V 0.201910 -0.240596 47 V 0.204243 -0.244163 48 V 0.208170 -0.268417 49 V 0.213880 -0.230434 50 V 0.215104 -0.230314 51 V 0.215320 -0.232411 52 V 0.220598 -0.224915 53 V 0.289532 -0.077391 54 V 0.292936 -0.123734 55 V 0.301225 -0.085598 56 V 0.302107 -0.106765 57 V 0.337418 -0.036233 Total kinetic energy from orbitals=-3.434137957382D+01 1|1|UNPC-JIAHAOXU-PC|FTS|RPM6|ZDO|C8H8O2S1|JIAHAO XU|09-Feb-2018|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint int=grid=ul trafine pop=full||Title Card Required||0,1|C,3.0610561971,0.7199655129 ,0.5164354671|C,1.979999531,1.4129235237,0.0841375328|C,0.7997186882,0 .7332720898,-0.4342710389|C,0.7998275525,-0.7265011084,-0.4459385355|C ,1.9802423858,-1.414134015,0.0615655143|C,3.0611745598,-0.7279796336,0 .5048847334|H,-1.1007644903,1.1034567996,-1.4314504314|H,3.9526749708, 1.2249367463,0.886710958|H,1.9621658195,2.5026260479,0.0938433004|C,-0 .3611387162,1.4185634788,-0.7015146846|C,-0.3608733438,-1.4076605375,- 0.7240855898|H,1.9626266047,-2.5038549974,0.0538098646|H,3.952884737,- 1.2386452149,0.867041492|H,-0.4622841745,-2.4619109069,-0.4930746458|S ,-1.5978388174,-0.005643629,0.7294618831|H,-0.4627528563,2.4689770077, -0.4536903474|H,-1.1007547188,-1.0810386888,-1.4486566621|O,-2.9450558 793,-0.0017214017,0.2629369976|O,-1.1229910501,-0.0160180734,2.0718521 921||Version=IA32W-G09RevC.01|State=1-A|HF=0.0040017|RMSD=5.196e-009|R MSF=1.130e-005|Dipole=1.2164513,0.0061548,-0.8470089|PG=C01 [X(C8H8O2S 1)]||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 9 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 23:22:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\Yr3 Comp Lab\E3\E3 chele TS opt-frq-MO PM6.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0610561971,0.7199655129,0.5164354671 C,0,1.979999531,1.4129235237,0.0841375328 C,0,0.7997186882,0.7332720898,-0.4342710389 C,0,0.7998275525,-0.7265011084,-0.4459385355 C,0,1.9802423858,-1.414134015,0.0615655143 C,0,3.0611745598,-0.7279796336,0.5048847334 H,0,-1.1007644903,1.1034567996,-1.4314504314 H,0,3.9526749708,1.2249367463,0.886710958 H,0,1.9621658195,2.5026260479,0.0938433004 C,0,-0.3611387162,1.4185634788,-0.7015146846 C,0,-0.3608733438,-1.4076605375,-0.7240855898 H,0,1.9626266047,-2.5038549974,0.0538098646 H,0,3.952884737,-1.2386452149,0.867041492 H,0,-0.4622841745,-2.4619109069,-0.4930746458 S,0,-1.5978388174,-0.005643629,0.7294618831 H,0,-0.4627528563,2.4689770077,-0.4536903474 H,0,-1.1007547188,-1.0810386888,-1.4486566621 O,0,-2.9450558793,-0.0017214017,0.2629369976 O,0,-1.1229910501,-0.0160180734,2.0718521921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.7656 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.7659 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(7,15) 2.4793 calculate D2E/DX2 analytically ! ! R17 R(7,18) 2.7375 calculate D2E/DX2 analytically ! ! R18 R(10,15) 2.3676 calculate D2E/DX2 analytically ! ! R19 R(10,16) 1.084 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R21 R(11,15) 2.3682 calculate D2E/DX2 analytically ! ! R22 R(11,17) 1.0859 calculate D2E/DX2 analytically ! ! R23 R(14,15) 2.9694 calculate D2E/DX2 analytically ! ! R24 R(14,19) 3.6052 calculate D2E/DX2 analytically ! ! R25 R(15,16) 2.9685 calculate D2E/DX2 analytically ! ! R26 R(15,17) 2.4795 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.4257 calculate D2E/DX2 analytically ! ! R28 R(15,19) 1.4239 calculate D2E/DX2 analytically ! ! R29 R(16,19) 3.6041 calculate D2E/DX2 analytically ! ! R30 R(17,18) 2.7379 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5939 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6238 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.412 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4377 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1428 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9787 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3824 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 132.6131 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.8116 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 117.9765 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 119.8147 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 121.3813 calculate D2E/DX2 analytically ! ! A14 A(5,4,15) 132.6211 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.4125 calculate D2E/DX2 analytically ! ! A16 A(4,5,12) 117.1425 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 121.4375 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 120.5941 calculate D2E/DX2 analytically ! ! A19 A(1,6,13) 117.7815 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 121.6237 calculate D2E/DX2 analytically ! ! A21 A(10,7,18) 99.2055 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 124.1504 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 121.1928 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 111.7782 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.1934 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 124.1565 calculate D2E/DX2 analytically ! ! A27 A(14,11,17) 111.7767 calculate D2E/DX2 analytically ! ! A28 A(11,14,19) 60.5911 calculate D2E/DX2 analytically ! ! A29 A(3,15,7) 48.6931 calculate D2E/DX2 analytically ! ! A30 A(3,15,11) 56.4339 calculate D2E/DX2 analytically ! ! A31 A(3,15,14) 73.5152 calculate D2E/DX2 analytically ! ! A32 A(3,15,16) 43.7858 calculate D2E/DX2 analytically ! ! A33 A(3,15,17) 64.6869 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 132.9034 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 96.2888 calculate D2E/DX2 analytically ! ! A36 A(4,15,7) 64.684 calculate D2E/DX2 analytically ! ! A37 A(4,15,10) 56.435 calculate D2E/DX2 analytically ! ! A38 A(4,15,14) 43.7749 calculate D2E/DX2 analytically ! ! A39 A(4,15,16) 73.5256 calculate D2E/DX2 analytically ! ! A40 A(4,15,17) 48.6889 calculate D2E/DX2 analytically ! ! A41 A(4,15,18) 132.9069 calculate D2E/DX2 analytically ! ! A42 A(4,15,19) 96.295 calculate D2E/DX2 analytically ! ! A43 A(7,15,11) 67.9854 calculate D2E/DX2 analytically ! ! A44 A(7,15,14) 86.246 calculate D2E/DX2 analytically ! ! A45 A(7,15,16) 37.1575 calculate D2E/DX2 analytically ! ! A46 A(7,15,17) 52.2778 calculate D2E/DX2 analytically ! ! A47 A(7,15,19) 139.2952 calculate D2E/DX2 analytically ! ! A48 A(10,15,11) 73.2813 calculate D2E/DX2 analytically ! ! A49 A(10,15,14) 92.8085 calculate D2E/DX2 analytically ! ! A50 A(10,15,17) 67.9904 calculate D2E/DX2 analytically ! ! A51 A(10,15,18) 107.1071 calculate D2E/DX2 analytically ! ! A52 A(10,15,19) 113.577 calculate D2E/DX2 analytically ! ! A53 A(11,15,16) 92.818 calculate D2E/DX2 analytically ! ! A54 A(11,15,18) 107.1185 calculate D2E/DX2 analytically ! ! A55 A(11,15,19) 113.5861 calculate D2E/DX2 analytically ! ! A56 A(14,15,16) 112.287 calculate D2E/DX2 analytically ! ! A57 A(14,15,17) 37.1449 calculate D2E/DX2 analytically ! ! A58 A(14,15,18) 103.2334 calculate D2E/DX2 analytically ! ! A59 A(16,15,17) 86.2602 calculate D2E/DX2 analytically ! ! A60 A(16,15,18) 103.2153 calculate D2E/DX2 analytically ! ! A61 A(17,15,19) 139.3003 calculate D2E/DX2 analytically ! ! A62 A(18,15,19) 128.5808 calculate D2E/DX2 analytically ! ! A63 A(10,16,19) 60.6107 calculate D2E/DX2 analytically ! ! A64 A(11,17,18) 99.2312 calculate D2E/DX2 analytically ! ! A65 A(7,18,17) 47.0291 calculate D2E/DX2 analytically ! ! A66 A(14,19,16) 86.311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4915 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5317 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8009 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1759 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0011 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7197 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7197 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0011 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.453 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.015 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,15) 96.209 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,4) -179.528 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,10) -9.9661 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,15) -84.7721 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0004 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 169.7314 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,5) -169.7313 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,11) -0.0003 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,7) 153.7748 calculate D2E/DX2 analytically ! ! D20 D(2,3,10,16) -5.4187 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,7) -36.8513 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 163.9552 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,7) 134.2779 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,11) -136.6263 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,14) -125.984 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) 82.3367 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,17) -164.7594 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,18) 141.0989 calculate D2E/DX2 analytically ! ! D29 D(2,3,15,19) -22.4226 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -1.4531 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,12) 179.5316 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -171.0149 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) 9.9698 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,6) -96.1822 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,12) 84.8025 calculate D2E/DX2 analytically ! ! D36 D(3,4,11,14) -163.9552 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,17) 36.8333 calculate D2E/DX2 analytically ! ! D38 D(5,4,11,14) 5.418 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,17) -153.7936 calculate D2E/DX2 analytically ! ! D40 D(5,4,15,7) 164.7537 calculate D2E/DX2 analytically ! ! D41 D(5,4,15,10) 136.614 calculate D2E/DX2 analytically ! ! D42 D(5,4,15,14) -82.3526 calculate D2E/DX2 analytically ! ! D43 D(5,4,15,16) 125.9687 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,17) -134.2812 calculate D2E/DX2 analytically ! ! D45 D(5,4,15,18) -141.1308 calculate D2E/DX2 analytically ! ! D46 D(5,4,15,19) 22.4257 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 1.4901 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,13) -178.8 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,1) -179.5369 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,13) 0.173 calculate D2E/DX2 analytically ! ! D51 D(18,7,10,3) 101.1239 calculate D2E/DX2 analytically ! ! D52 D(18,7,10,16) -97.9759 calculate D2E/DX2 analytically ! ! D53 D(10,7,18,17) -104.8282 calculate D2E/DX2 analytically ! ! D54 D(3,10,16,19) -84.5199 calculate D2E/DX2 analytically ! ! D55 D(7,10,16,19) 113.935 calculate D2E/DX2 analytically ! ! D56 D(4,11,14,19) 84.5207 calculate D2E/DX2 analytically ! ! D57 D(17,11,14,19) -113.9166 calculate D2E/DX2 analytically ! ! D58 D(4,11,17,18) -101.0787 calculate D2E/DX2 analytically ! ! D59 D(14,11,17,18) 98.0043 calculate D2E/DX2 analytically ! ! D60 D(11,14,19,16) 2.3136 calculate D2E/DX2 analytically ! ! D61 D(17,15,18,7) -52.5439 calculate D2E/DX2 analytically ! ! D62 D(16,15,19,14) -118.3411 calculate D2E/DX2 analytically ! ! D63 D(10,16,19,14) -2.3133 calculate D2E/DX2 analytically ! ! D64 D(11,17,18,7) 104.8209 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 3.061056 0.719966 0.516435 2 6 0 1.980000 1.412924 0.084138 3 6 0 0.799719 0.733272 -0.434271 4 6 0 0.799828 -0.726501 -0.445939 5 6 0 1.980242 -1.414134 0.061566 6 6 0 3.061175 -0.727980 0.504885 7 1 0 -1.100764 1.103457 -1.431450 8 1 0 3.952675 1.224937 0.886711 9 1 0 1.962166 2.502626 0.093843 10 6 0 -0.361139 1.418563 -0.701515 11 6 0 -0.360873 -1.407661 -0.724086 12 1 0 1.962627 -2.503855 0.053810 13 1 0 3.952885 -1.238645 0.867041 14 1 0 -0.462284 -2.461911 -0.493075 15 16 0 -1.597839 -0.005644 0.729462 16 1 0 -0.462753 2.468977 -0.453690 17 1 0 -1.100755 -1.081039 -1.448657 18 8 0 -2.945056 -0.001721 0.262937 19 8 0 -1.122991 -0.016018 2.071852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354901 0.000000 3 C 2.453093 1.457304 0.000000 4 C 2.851593 2.500185 1.459820 0.000000 5 C 2.435045 2.827148 2.500169 1.457319 0.000000 6 C 1.447991 2.435043 2.851570 2.453112 1.354900 7 H 4.611082 3.447301 2.177898 2.816421 4.249702 8 H 1.089534 2.137969 3.453674 3.940116 3.396476 9 H 2.136357 1.089892 2.181926 3.474141 3.916935 10 C 3.699035 2.469455 1.374276 2.452440 3.753469 11 C 4.216075 3.753479 2.452460 1.374253 2.469436 12 H 3.437090 3.916934 3.474129 2.181934 1.089891 13 H 2.180468 3.396473 3.940092 3.453690 2.137968 14 H 4.853594 4.616521 3.435885 2.146345 2.715032 15 S 4.719872 3.902525 2.765602 2.765864 3.902896 16 H 4.051841 2.715059 2.146365 3.435877 4.616521 17 H 4.942254 4.249747 2.816470 2.177924 3.447356 18 O 6.054624 5.127315 3.879388 3.879686 5.127770 19 O 4.524074 3.952396 3.246368 3.246735 3.952978 6 7 8 9 10 6 C 0.000000 7 H 4.942195 0.000000 8 H 2.180469 5.561104 0.000000 9 H 3.437090 3.696720 2.494645 0.000000 10 C 4.216073 1.085884 4.600972 2.684312 0.000000 11 C 3.699020 2.711736 5.303954 4.621240 2.826314 12 H 2.136354 4.960147 4.307889 5.006641 4.621230 13 H 1.089534 6.025602 2.463660 4.307889 5.303954 14 H 4.051815 3.741664 5.915109 5.555993 3.887385 15 S 4.720022 2.479260 5.687465 4.401030 2.367591 16 H 4.853603 1.796585 4.779154 2.486193 1.084025 17 H 4.611142 2.184563 6.025663 4.960186 2.711690 18 O 6.054816 2.737477 7.033667 5.511912 3.102258 19 O 4.524325 3.677886 5.357883 4.446828 3.214033 11 12 13 14 15 11 C 0.000000 12 H 2.684291 0.000000 13 H 4.600952 2.494640 0.000000 14 H 1.084018 2.486169 4.779122 0.000000 15 S 2.368235 4.401645 5.687684 2.969399 0.000000 16 H 3.887391 5.555995 5.915120 4.931045 2.968504 17 H 1.085868 3.696771 5.561166 1.796549 2.479469 18 O 3.103043 5.512690 7.033954 3.576065 1.425712 19 O 3.214772 4.447793 5.358255 3.605243 1.423938 16 17 18 19 16 H 0.000000 17 H 3.741606 0.000000 18 O 3.574875 2.737869 0.000000 19 O 3.604092 3.678144 2.567547 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 -2.852633 0.724458 -0.446178 2 6 0 -1.801329 1.413650 0.059323 3 6 0 -0.655888 0.729550 0.645588 4 6 0 -0.656146 -0.730270 0.645057 5 6 0 -1.801859 -1.413497 0.058270 6 6 0 -2.852898 -0.723533 -0.446727 7 1 0 1.177644 1.091164 1.763906 8 1 0 -3.719278 1.232613 -0.867828 9 1 0 -1.783357 2.503394 0.059847 10 6 0 0.485489 1.412443 0.991348 11 6 0 0.484936 -1.413871 0.990299 12 1 0 -1.784330 -2.503247 0.058040 13 1 0 -3.719739 -1.231047 -0.868746 14 1 0 0.601165 -2.466170 0.757378 15 16 0 1.810705 0.000071 -0.370450 16 1 0 0.602135 2.464875 0.759203 17 1 0 1.177427 -1.093399 1.762869 18 8 0 3.125752 -0.000068 0.180282 19 8 0 1.421626 0.000957 -1.740201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053368 0.7011546 0.6546684 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.390695063910 1.369028014629 -0.843153432820 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.404019078069 2.671412012632 0.112104416355 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.239448276599 1.378649223998 1.219984371379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.239935896936 -1.380010230619 1.218981944974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.405020984446 -2.671122334326 0.110114479138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.391195656748 -1.367278596493 -0.844190890408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.225424849451 2.062001214537 3.333299571780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.028417542288 2.329300770386 -1.639956419563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.370055910463 4.730728481427 0.113093792304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.917441021113 2.669129613191 1.873376419721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.916396146251 -2.671829636698 1.871394823199 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371895318111 -4.730451294013 0.109679814383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.029287061464 -2.326342436225 -1.641691158243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.136036521865 -4.660386154349 1.431237848144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.421736223955 0.000133452785 -0.700049805425 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H16 Shell 16 S 6 bf 48 - 48 1.137870836424 4.657938043231 1.434686294900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 2.225014253821 -2.066224562210 3.331339244016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 5.906815119498 -0.000128584792 0.340682847118 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 2.686484445946 0.001807621638 -3.288503458387 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7151088810 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the checkpoint file: H:\Yr3 Comp Lab\E3\E3 chele TS opt-frq-MO PM6.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = 0.400174719755E-02 A.U. after 2 cycles Convg = 0.8874D-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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=832473. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=4.86D+00 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.50D-01 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.98D-02 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.15D-02 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.32D-04 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 LinEq1: Iter= 11 NonCon= 3 RMS=3.19D-08 Max=3.32D-07 LinEq1: Iter= 12 NonCon= 0 RMS=6.43D-09 Max=5.89D-08 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 Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32947 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08206 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10953 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.00848 0.29612 -0.04786 0.38780 0.17281 2 1PX 0.00570 0.09895 -0.01417 0.03798 0.07635 3 1PY -0.00162 -0.04480 0.00724 -0.06445 0.11987 4 1PZ 0.00227 0.04781 -0.00738 0.01979 0.03671 5 2 C 1S 0.01808 0.32671 -0.04904 0.17469 0.38233 6 1PX 0.00966 0.01726 0.00024 -0.15220 0.03733 7 1PY -0.00713 -0.11650 0.01665 -0.06351 -0.00333 8 1PZ 0.00276 0.00811 -0.00170 -0.06945 0.01754 9 3 C 1S 0.06071 0.41306 -0.05961 -0.25021 0.30071 10 1PX 0.02545 -0.02943 0.00348 -0.18558 -0.00023 11 1PY -0.01004 -0.06033 0.00582 0.02712 0.20440 12 1PZ -0.00350 -0.03336 -0.00416 -0.06583 -0.01891 13 4 C 1S 0.06068 0.41305 -0.05962 -0.25019 -0.30075 14 1PX 0.02543 -0.02941 0.00347 -0.18558 0.00029 15 1PY 0.01005 0.06037 -0.00581 -0.02702 0.20439 16 1PZ -0.00349 -0.03332 -0.00416 -0.06585 0.01906 17 5 C 1S 0.01807 0.32670 -0.04905 0.17470 -0.38233 18 1PX 0.00965 0.01730 0.00023 -0.15217 -0.03734 19 1PY 0.00713 0.11648 -0.01665 0.06362 -0.00330 20 1PZ 0.00276 0.00819 -0.00172 -0.06940 -0.01756 21 6 C 1S 0.00848 0.29612 -0.04786 0.38780 -0.17278 22 1PX 0.00570 0.09897 -0.01418 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0.11623 -0.20266 -0.15076 -0.03152 24 1PZ 0.03177 -0.07634 0.05048 -0.03395 0.02274 25 7 H 1S 0.14829 0.19271 0.08304 -0.20658 -0.02127 26 8 H 1S -0.13795 0.18818 -0.05356 -0.19393 -0.04031 27 9 H 1S -0.11677 -0.07303 0.24978 0.06683 0.00935 28 10 C 1S 0.35978 0.28075 0.16837 -0.24323 -0.08877 29 1PX -0.03076 0.10643 0.06147 -0.20069 0.06964 30 1PY 0.00316 0.01000 0.17411 -0.06865 -0.05512 31 1PZ -0.00222 0.04934 0.01189 -0.08757 -0.04804 32 11 C 1S -0.35978 0.28080 0.16838 0.24356 -0.08789 33 1PX 0.03079 0.10641 0.06140 0.20045 0.07026 34 1PY 0.00314 -0.01008 -0.17415 -0.06897 0.05487 35 1PZ 0.00223 0.04934 0.01176 0.08769 -0.04763 36 12 H 1S 0.11676 -0.07304 0.24978 -0.06687 0.00912 37 13 H 1S 0.13798 0.18815 -0.05355 0.19407 -0.03966 38 14 H 1S -0.16441 0.13490 0.18089 0.15860 -0.06241 39 15 S 1S 0.00003 0.09480 0.00699 -0.00084 0.50447 40 1PX -0.00005 -0.08007 0.00409 0.00014 -0.06770 41 1PY 0.06998 -0.00001 0.00004 -0.09163 -0.00020 42 1PZ 0.00008 0.07205 0.00409 -0.00018 0.05753 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0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643940 Mulliken atomic charges: 1 1 C -0.125500 2 C -0.172177 3 C 0.051222 4 C 0.051179 5 C -0.172156 6 C -0.125527 7 H 0.175712 8 H 0.150226 9 H 0.155487 10 C -0.412708 11 C -0.412610 12 H 0.155482 13 H 0.150227 14 H 0.165883 15 S 1.340513 16 H 0.165897 17 H 0.175688 18 O -0.672899 19 O -0.643940 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024726 2 C -0.016690 3 C 0.051222 4 C 0.051179 5 C -0.016674 6 C 0.024700 10 C -0.071098 11 C -0.071039 15 S 1.340513 18 O -0.672899 19 O -0.643940 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.161556 2 C -0.166472 3 C -0.082029 4 C -0.082048 5 C -0.166423 6 C -0.161600 7 H 0.123268 8 H 0.190464 9 H 0.178997 10 C -0.264692 11 C -0.264464 12 H 0.179004 13 H 0.190460 14 H 0.220259 15 S 1.671615 16 H 0.220283 17 H 0.123223 18 O -0.955939 19 O -0.792413 Sum of APT charges= -0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028908 2 C 0.012525 3 C -0.082029 4 C -0.082048 5 C 0.012581 6 C 0.028860 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.078859 11 C 0.079018 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 1.671615 16 H 0.000000 17 H 0.000000 18 O -0.955939 19 O -0.792413 Sum of APT charges= -0.00006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2218 Y= -0.0019 Z= 1.9533 Tot= 3.7676 N-N= 3.377151088810D+02 E-N=-6.035289031588D+02 KE=-3.434137957236D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179097 -0.911288 2 O -1.109529 -1.101022 3 O -1.091785 -0.871273 4 O -1.031685 -1.024903 5 O -0.997332 -1.002867 6 O -0.910148 -0.910253 7 O -0.858974 -0.859478 8 O -0.782181 -0.777061 9 O -0.736732 -0.735603 10 O -0.731251 -0.607870 11 O -0.640870 -0.624417 12 O -0.619890 -0.575841 13 O -0.601198 -0.606866 14 O -0.554966 -0.472092 15 O -0.552545 -0.403007 16 O -0.541596 -0.426796 17 O -0.537173 -0.519998 18 O -0.532718 -0.426762 19 O -0.521924 -0.533831 20 O -0.512251 -0.481287 21 O -0.481913 -0.442141 22 O -0.466790 -0.448289 23 O -0.443616 -0.438847 24 O -0.435143 -0.269253 25 O -0.431659 -0.268674 26 O -0.415221 -0.381813 27 O -0.398899 -0.404876 28 O -0.329465 -0.311564 29 O -0.329416 -0.332718 30 V -0.054837 -0.293496 31 V -0.015583 -0.176851 32 V 0.016251 -0.263526 33 V 0.027788 -0.230572 34 V 0.046752 -0.097462 35 V 0.082055 -0.238586 36 V 0.102040 -0.037341 37 V 0.130770 -0.214234 38 V 0.134065 -0.206937 39 V 0.148562 -0.229265 40 V 0.159656 -0.196003 41 V 0.169941 -0.217921 42 V 0.175804 -0.197586 43 V 0.183570 -0.207586 44 V 0.196615 -0.235340 45 V 0.197521 -0.222740 46 V 0.201910 -0.240596 47 V 0.204243 -0.244163 48 V 0.208170 -0.268417 49 V 0.213880 -0.230434 50 V 0.215104 -0.230314 51 V 0.215320 -0.232411 52 V 0.220598 -0.224915 53 V 0.289532 -0.077391 54 V 0.292936 -0.123734 55 V 0.301225 -0.085598 56 V 0.302107 -0.106765 57 V 0.337418 -0.036233 Total kinetic energy from orbitals=-3.434137957236D+01 Exact polarizability: 160.788 0.007 107.365 19.747 -0.004 61.762 Approx polarizability: 131.073 -0.013 83.334 27.272 -0.003 56.604 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 --- -486.8633 -2.0630 -1.8128 -0.6358 -0.0181 0.5202 Low frequencies --- 0.6578 73.6263 77.7548 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -486.8633 73.6263 77.7548 Red. masses -- 5.9716 7.6304 6.2061 Frc consts -- 0.8340 0.0244 0.0221 IR Inten -- 10.2328 3.4687 1.5936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 2 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 4 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 5 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.06 0.04 -0.12 7 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 8 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.13 0.04 0.24 9 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 -0.20 0.05 0.39 10 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 11 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 12 1 0.02 0.02 0.02 -0.09 0.00 0.00 0.20 0.05 -0.39 13 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 14 1 0.27 0.20 -0.38 -0.05 -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 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 17 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.04 18 8 -0.04 0.00 -0.03 -0.02 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 -- 97.9705 149.9405 165.3598 Red. masses -- 6.5277 10.1484 4.0956 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4886 4.9949 16.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 2 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 4 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 5 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 6 6 -0.09 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 7 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.18 8 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 9 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 10 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 11 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 12 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 13 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 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 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 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 -- 227.6203 241.4623 287.6692 Red. masses -- 5.2890 13.2277 3.8468 Frc consts -- 0.1615 0.4544 0.1876 IR Inten -- 5.2435 83.8805 24.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 2 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 3 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 4 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 5 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 6 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 7 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 8 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 9 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 10 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 11 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 13 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 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 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 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 -- 366.2264 410.1943 442.4989 Red. masses -- 3.6331 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3041 IR Inten -- 43.4906 0.5059 0.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.06 -0.09 0.09 -0.07 0.07 0.14 2 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 5 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 8 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 9 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 11 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 12 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 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 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 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 -- 449.2727 486.3429 558.3644 Red. masses -- 2.9836 4.8326 6.7788 Frc consts -- 0.3548 0.6735 1.2452 IR Inten -- 47.1112 0.3613 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 2 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 4 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 5 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 7 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 8 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 11 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 0.14 0.20 0.05 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 0.06 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 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 -- 708.2319 729.4558 741.3477 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0286 3.3445 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 2 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 3 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 6 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 7 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 0.28 -0.17 -0.34 8 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 9 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 11 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 12 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.00 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 -0.02 -0.06 -0.17 -0.18 0.10 0.38 -0.23 0.13 0.45 17 1 -0.16 0.06 0.12 0.28 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 -- 813.0120 820.6293 859.5513 Red. masses -- 1.2593 5.6164 2.7377 Frc consts -- 0.4904 2.2285 1.1917 IR Inten -- 73.9785 2.3839 6.3370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 2 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 5 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 8 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 11 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 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 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 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 -- 894.3060 944.5260 955.8772 Red. masses -- 1.4649 1.5137 1.6194 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1317 5.6599 7.1904 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 2 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 3 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 4 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 5 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 6 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 7 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 8 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 9 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 10 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 11 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 12 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 13 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 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 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 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 -- 956.6619 976.2066 985.6457 Red. masses -- 1.6688 2.9034 1.6946 Frc consts -- 0.8999 1.6302 0.9700 IR Inten -- 21.3402 194.9248 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.07 -0.02 -0.01 0.04 0.06 0.00 -0.13 2 6 -0.06 0.04 0.08 0.04 0.00 -0.07 -0.05 0.01 0.08 3 6 0.01 0.00 -0.01 -0.03 0.02 0.05 0.01 0.00 -0.03 4 6 0.01 0.00 -0.01 -0.03 -0.02 0.05 -0.01 0.00 0.03 5 6 -0.06 -0.04 0.08 0.04 0.00 -0.07 0.05 0.01 -0.08 6 6 0.02 -0.01 -0.07 -0.02 0.01 0.04 -0.06 0.00 0.13 7 1 -0.03 0.21 0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 8 1 -0.19 -0.03 0.32 0.08 -0.01 -0.17 -0.26 -0.03 0.51 9 1 0.17 0.03 -0.43 -0.19 0.01 0.30 0.15 0.01 -0.33 10 6 0.04 0.00 0.02 0.03 0.05 -0.05 0.01 -0.01 0.01 11 6 0.04 0.00 0.02 0.03 -0.05 -0.06 -0.01 -0.01 -0.01 12 1 0.17 -0.03 -0.43 -0.19 -0.01 0.30 -0.15 0.01 0.33 13 1 -0.19 0.03 0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 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 -0.18 0.05 0.07 -0.02 0.15 0.39 -0.06 0.00 -0.02 17 1 -0.03 -0.22 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 -- 1025.1293 1049.1177 1103.5062 Red. masses -- 1.7316 1.1966 1.8018 Frc consts -- 1.0721 0.7760 1.2927 IR Inten -- 38.3828 2.1906 3.3074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 2 6 0.01 -0.03 0.02 0.00 0.01 -0.01 0.02 0.06 0.01 3 6 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 0.01 4 6 0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 0.01 5 6 0.01 0.03 0.02 0.00 0.01 0.01 0.02 -0.06 0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 7 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 8 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 9 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 0.53 0.06 0.27 10 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 11 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 12 1 0.09 0.03 -0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 13 1 0.02 -0.05 0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 14 1 0.25 0.15 -0.36 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 0.25 -0.14 -0.35 -0.29 0.11 0.32 0.04 0.01 0.03 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 -- 1165.0145 1193.3603 1223.1872 Red. masses -- 1.3488 1.0583 17.7495 Frc consts -- 1.0786 0.8880 15.6467 IR Inten -- 11.2429 1.5608 220.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 8 1 0.24 0.51 0.12 0.26 0.57 0.13 -0.01 -0.02 0.01 9 1 -0.30 -0.05 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 11 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 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 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 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 -- 1268.8096 1304.7046 1314.1145 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4153 56.0455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 2 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 3 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 4 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 5 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 6 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 7 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 8 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 9 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 10 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 11 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 12 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 13 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 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 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 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 -- 1354.7631 1381.9491 1449.3286 Red. masses -- 2.0052 1.9509 6.6478 Frc consts -- 2.1684 2.1952 8.2273 IR Inten -- 0.1100 1.9048 28.9026 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 -0.02 0.15 -0.01 -0.03 0.17 -0.02 2 6 0.10 -0.08 0.05 0.06 0.00 0.03 0.19 -0.11 0.10 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 -0.17 0.36 -0.08 4 6 0.06 0.08 0.04 0.05 0.07 0.02 -0.17 -0.36 -0.08 5 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 0.19 0.11 0.10 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 -0.03 -0.17 -0.02 7 1 0.10 0.31 -0.02 0.01 0.21 0.01 0.02 0.07 0.02 8 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 -0.22 -0.31 -0.11 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 0.02 -0.04 0.00 10 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 11 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 0.02 0.04 0.00 13 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 -0.22 0.31 -0.11 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 0.17 -0.04 0.14 0.26 -0.04 0.17 -0.26 0.03 -0.10 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 -- 1532.4708 1640.7046 1652.0483 Red. masses -- 7.0153 9.5788 9.8625 Frc consts -- 9.7069 15.1922 15.8592 IR Inten -- 73.4179 3.5680 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 2 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 3 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 4 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 5 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 6 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 7 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 8 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 9 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 10 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 11 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 12 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 13 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 14 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 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 -- 1729.3273 2698.7512 2702.1488 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8937 4.6944 4.7118 IR Inten -- 0.4878 17.3483 89.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 8 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 11 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 12 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 13 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 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 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 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 -- 2744.0374 2748.4216 2753.7127 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4867 53.1567 58.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 7 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 8 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 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 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 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 -- 2761.0041 2761.6571 2770.5798 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.0202 249.4656 21.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 7 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 8 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 11 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 12 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 13 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 14 1 -0.07 0.55 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 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 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 -- 899.969132573.956342756.72587 X 0.99977 -0.00001 0.02126 Y 0.00001 1.00000 0.00009 Z -0.02126 -0.00009 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): 2.00534 0.70115 0.65467 1 imaginary frequencies ignored. Zero-point vibrational energy 345407.4 (Joules/Mol) 82.55434 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.87 140.96 215.73 237.92 (Kelvin) 327.49 347.41 413.89 526.92 590.18 636.66 646.40 699.74 803.36 1018.99 1049.52 1066.63 1169.74 1180.70 1236.70 1286.71 1358.96 1375.29 1376.42 1404.54 1418.12 1474.93 1509.44 1587.70 1676.19 1716.98 1759.89 1825.53 1877.18 1890.72 1949.20 1988.31 2085.26 2204.88 2360.61 2376.93 2488.11 3882.90 3887.78 3948.05 3954.36 3961.97 3972.46 3973.40 3986.24 Zero-point correction= 0.131559 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 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 1.362 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 0.188412D-43 -43.724892 -100.680284 Total V=0 0.613465D+17 16.787789 38.655314 Vib (Bot) 0.243297D-57 -57.613864 -132.660823 Vib (Bot) 1 0.279980D+01 0.447127 1.029548 Vib (Bot) 2 0.264954D+01 0.423170 0.974385 Vib (Bot) 3 0.209560D+01 0.321309 0.739842 Vib (Bot) 4 0.135235D+01 0.131090 0.301846 Vib (Bot) 5 0.122053D+01 0.086550 0.199288 Vib (Bot) 6 0.866191D+00 -0.062387 -0.143650 Vib (Bot) 7 0.811513D+00 -0.090704 -0.208854 Vib (Bot) 8 0.665610D+00 -0.176780 -0.407051 Vib (Bot) 9 0.498398D+00 -0.302424 -0.696357 Vib (Bot) 10 0.431251D+00 -0.365270 -0.841066 Vib (Bot) 11 0.389892D+00 -0.409056 -0.941885 Vib (Bot) 12 0.381925D+00 -0.418022 -0.962531 Vib (Bot) 13 0.342010D+00 -0.465961 -1.072914 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.792169D+03 2.898818 6.674774 Vib (V=0) 1 0.334410D+01 0.524279 1.207196 Vib (V=0) 2 0.319630D+01 0.504648 1.161995 Vib (V=0) 3 0.265443D+01 0.423971 0.976229 Vib (V=0) 4 0.194183D+01 0.288210 0.663628 Vib (V=0) 5 0.181898D+01 0.259827 0.598275 Vib (V=0) 6 0.150014D+01 0.176133 0.405560 Vib (V=0) 7 0.145318D+01 0.162320 0.373755 Vib (V=0) 8 0.133249D+01 0.124664 0.287048 Vib (V=0) 9 0.120597D+01 0.081338 0.187288 Vib (V=0) 10 0.116029D+01 0.064565 0.148666 Vib (V=0) 11 0.113405D+01 0.054631 0.125793 Vib (V=0) 12 0.112918D+01 0.052763 0.121491 Vib (V=0) 13 0.110578D+01 0.043669 0.100552 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 0.904602D+06 5.956458 13.715250 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011256 -0.000012391 0.000005926 2 6 -0.000012469 0.000006231 -0.000004239 3 6 0.000035785 -0.000002134 0.000007921 4 6 0.000032523 0.000001027 0.000017048 5 6 -0.000009600 -0.000005642 -0.000009225 6 6 0.000011049 0.000011039 0.000001088 7 1 -0.000007271 -0.000000384 -0.000006409 8 1 0.000000318 -0.000000389 0.000000379 9 1 0.000000097 0.000000320 -0.000001816 10 6 -0.000028547 0.000030704 -0.000002469 11 6 -0.000029607 -0.000023410 -0.000001050 12 1 -0.000001082 -0.000000423 0.000000640 13 1 -0.000000125 0.000000306 0.000001339 14 1 0.000000371 0.000006153 0.000001980 15 16 0.000007630 -0.000004723 -0.000003856 16 1 0.000001866 -0.000006319 -0.000002156 17 1 -0.000007039 0.000004802 -0.000003119 18 8 -0.000004437 -0.000003009 -0.000002355 19 8 -0.000000719 -0.000001756 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035785 RMS 0.000011298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028733 RMS 0.000004377 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01851 0.00143 0.00299 0.00323 0.00557 Eigenvalues --- 0.00646 0.00870 0.00903 0.01067 0.01192 Eigenvalues --- 0.01261 0.01404 0.01631 0.01725 0.01762 Eigenvalues --- 0.01846 0.02041 0.02109 0.02129 0.02696 Eigenvalues --- 0.02806 0.02859 0.03917 0.04552 0.05486 Eigenvalues --- 0.05976 0.07966 0.10341 0.10930 0.10979 Eigenvalues --- 0.11043 0.11159 0.14832 0.18069 0.19521 Eigenvalues --- 0.20251 0.21065 0.23181 0.25965 0.26615 Eigenvalues --- 0.27984 0.28158 0.31353 0.36079 0.38199 Eigenvalues --- 0.39981 0.43429 0.46458 0.47953 0.63118 Eigenvalues --- 0.69236 Eigenvectors required to have negative eigenvalues: R18 R21 R25 R23 D21 1 0.35253 0.35239 0.24058 0.24054 0.21969 D37 D19 D39 R24 R29 1 -0.21962 0.19360 -0.19355 0.18610 0.18597 Angle between quadratic step and forces= 82.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015611 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R2 2.73631 -0.00001 0.00000 -0.00001 -0.00001 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75866 0.00001 0.00000 0.00004 0.00004 2.75870 R7 2.59700 0.00003 0.00000 0.00002 0.00002 2.59703 R8 5.22623 0.00001 0.00000 0.00037 0.00037 5.22660 R9 2.75393 0.00000 0.00000 -0.00003 -0.00003 2.75391 R10 2.59696 0.00003 0.00000 0.00007 0.00007 2.59703 R11 5.22673 0.00001 0.00000 -0.00012 -0.00012 5.22660 R12 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R13 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R14 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R15 2.05202 0.00001 0.00000 0.00001 0.00001 2.05203 R16 4.68512 0.00000 0.00000 0.00014 0.00014 4.68526 R17 5.17308 0.00000 0.00000 0.00012 0.00012 5.17320 R18 4.47410 0.00000 0.00000 0.00074 0.00074 4.47484 R19 2.04851 -0.00001 0.00000 -0.00004 -0.00004 2.04847 R20 2.04850 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R21 4.47531 0.00000 0.00000 -0.00048 -0.00048 4.47484 R22 2.05199 0.00001 0.00000 0.00004 0.00004 2.05203 R23 5.61135 0.00000 0.00000 -0.00072 -0.00072 5.61063 R24 6.81292 0.00000 0.00000 -0.00090 -0.00090 6.81202 R25 5.60966 0.00000 0.00000 0.00097 0.00097 5.61063 R26 4.68552 0.00000 0.00000 -0.00025 -0.00025 4.68526 R27 2.69421 0.00001 0.00000 0.00001 0.00001 2.69421 R28 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 R29 6.81075 0.00000 0.00000 0.00127 0.00127 6.81202 R30 5.17382 0.00000 0.00000 -0.00063 -0.00063 5.17320 A1 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A8 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A9 2.31454 0.00000 0.00000 0.00013 0.00013 2.31466 A10 2.09111 0.00000 0.00000 0.00004 0.00004 2.09115 A11 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A12 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A13 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A14 2.31467 0.00000 0.00000 -0.00001 -0.00001 2.31466 A15 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A16 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A17 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A18 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A19 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A20 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A21 1.73146 0.00000 0.00000 0.00035 0.00035 1.73181 A22 2.16683 0.00000 0.00000 0.00006 0.00006 2.16689 A23 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A24 1.95090 0.00000 0.00000 0.00002 0.00002 1.95092 A25 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A26 2.16694 0.00000 0.00000 -0.00005 -0.00005 2.16689 A27 1.95087 0.00000 0.00000 0.00004 0.00004 1.95092 A28 1.05751 0.00000 0.00000 0.00018 0.00018 1.05769 A29 0.84985 0.00001 0.00000 -0.00003 -0.00003 0.84982 A30 0.98496 0.00000 0.00000 0.00000 0.00000 0.98496 A31 1.28308 0.00000 0.00000 0.00007 0.00007 1.28315 A32 0.76421 0.00000 0.00000 -0.00011 -0.00011 0.76409 A33 1.12900 0.00000 0.00000 -0.00002 -0.00002 1.12898 A34 2.31960 0.00000 0.00000 -0.00006 -0.00006 2.31955 A35 1.68056 0.00000 0.00000 0.00012 0.00012 1.68067 A36 1.12895 0.00001 0.00000 0.00003 0.00003 1.12898 A37 0.98498 0.00001 0.00000 -0.00002 -0.00002 0.98496 A38 0.76402 0.00000 0.00000 0.00008 0.00008 0.76409 A39 1.28326 0.00000 0.00000 -0.00011 -0.00011 1.28315 A40 0.84978 0.00001 0.00000 0.00004 0.00004 0.84982 A41 2.31966 0.00000 0.00000 -0.00012 -0.00012 2.31955 A42 1.68067 0.00000 0.00000 0.00001 0.00001 1.68067 A43 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A44 1.50528 0.00000 0.00000 0.00012 0.00012 1.50539 A45 0.64852 0.00000 0.00000 -0.00012 -0.00012 0.64840 A46 0.91242 0.00000 0.00000 0.00001 0.00001 0.91243 A47 2.43116 0.00000 0.00000 0.00009 0.00009 2.43125 A48 1.27900 0.00001 0.00000 0.00000 0.00000 1.27900 A49 1.61981 0.00001 0.00000 0.00006 0.00006 1.61988 A50 1.18666 0.00000 0.00000 -0.00004 -0.00004 1.18662 A51 1.86937 0.00000 0.00000 0.00003 0.00003 1.86940 A52 1.98229 0.00000 0.00000 0.00012 0.00012 1.98242 A53 1.61998 0.00000 0.00000 -0.00010 -0.00010 1.61988 A54 1.86957 0.00000 0.00000 -0.00017 -0.00017 1.86940 A55 1.98245 0.00000 0.00000 -0.00004 -0.00004 1.98242 A56 1.95978 0.00000 0.00000 -0.00004 -0.00004 1.95974 A57 0.64830 0.00000 0.00000 0.00010 0.00010 0.64840 A58 1.80176 0.00000 0.00000 -0.00019 -0.00019 1.80157 A59 1.50552 0.00000 0.00000 -0.00013 -0.00013 1.50539 A60 1.80145 0.00000 0.00000 0.00012 0.00012 1.80157 A61 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A62 2.24416 0.00000 0.00000 0.00003 0.00003 2.24419 A63 1.05786 0.00000 0.00000 -0.00016 -0.00016 1.05769 A64 1.73191 0.00000 0.00000 -0.00010 -0.00010 1.73181 A65 0.82081 0.00000 0.00000 0.00004 0.00004 0.82085 A66 1.50641 0.00000 0.00000 -0.00003 -0.00003 1.50638 D1 -0.02603 0.00000 0.00000 0.00003 0.00003 -0.02600 D2 3.13342 0.00000 0.00000 0.00007 0.00007 3.13348 D3 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D4 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00302 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13670 D7 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 0.02536 0.00000 0.00000 -0.00002 -0.00002 0.02534 D10 2.98478 0.00000 0.00000 0.00006 0.00006 2.98483 D11 1.67916 0.00000 0.00000 -0.00021 -0.00021 1.67895 D12 -3.13336 0.00000 0.00000 -0.00005 -0.00005 -3.13341 D13 -0.17394 0.00000 0.00000 0.00002 0.00002 -0.17392 D14 -1.47955 0.00000 0.00000 -0.00025 -0.00025 -1.47980 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 2.96237 0.00000 0.00000 0.00007 0.00007 2.96244 D17 -2.96237 0.00000 0.00000 -0.00007 -0.00007 -2.96244 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.68388 0.00000 0.00000 0.00021 0.00021 2.68408 D20 -0.09457 0.00000 0.00000 -0.00005 -0.00005 -0.09463 D21 -0.64318 0.00000 0.00000 0.00027 0.00027 -0.64290 D22 2.86156 0.00000 0.00000 0.00001 0.00001 2.86157 D23 2.34359 0.00000 0.00000 0.00001 0.00001 2.34361 D24 -2.38458 0.00000 0.00000 0.00010 0.00010 -2.38447 D25 -2.19884 0.00000 0.00000 0.00013 0.00013 -2.19871 D26 1.43705 0.00000 0.00000 0.00013 0.00013 1.43718 D27 -2.87559 0.00000 0.00000 0.00004 0.00004 -2.87555 D28 2.46264 0.00000 0.00000 0.00032 0.00032 2.46296 D29 -0.39135 0.00000 0.00000 -0.00002 -0.00002 -0.39137 D30 -0.02536 0.00000 0.00000 0.00002 0.00002 -0.02534 D31 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13341 D32 -2.98477 0.00000 0.00000 -0.00006 -0.00006 -2.98483 D33 0.17401 0.00000 0.00000 -0.00009 -0.00009 0.17392 D34 -1.67870 0.00000 0.00000 -0.00026 -0.00026 -1.67895 D35 1.48008 0.00000 0.00000 -0.00028 -0.00028 1.47980 D36 -2.86156 0.00000 0.00000 -0.00001 -0.00001 -2.86157 D37 0.64286 0.00000 0.00000 0.00004 0.00004 0.64290 D38 0.09456 0.00000 0.00000 0.00007 0.00007 0.09463 D39 -2.68420 0.00000 0.00000 0.00012 0.00012 -2.68408 D40 2.87549 0.00000 0.00000 0.00006 0.00006 2.87555 D41 2.38436 0.00000 0.00000 0.00011 0.00011 2.38447 D42 -1.43732 0.00000 0.00000 0.00014 0.00014 -1.43718 D43 2.19857 0.00000 0.00000 0.00014 0.00014 2.19871 D44 -2.34365 0.00000 0.00000 0.00004 0.00004 -2.34361 D45 -2.46320 0.00000 0.00000 0.00024 0.00024 -2.46296 D46 0.39140 0.00000 0.00000 -0.00004 -0.00004 0.39137 D47 0.02601 0.00000 0.00000 0.00000 0.00000 0.02600 D48 -3.12065 0.00000 0.00000 -0.00003 -0.00003 -3.12068 D49 -3.13351 0.00000 0.00000 0.00003 0.00003 -3.13348 D50 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D51 1.76494 0.00000 0.00000 -0.00048 -0.00048 1.76447 D52 -1.71000 0.00000 0.00000 -0.00024 -0.00024 -1.71025 D53 -1.82960 0.00000 0.00000 0.00007 0.00007 -1.82952 D54 -1.47515 0.00000 0.00000 -0.00004 -0.00004 -1.47519 D55 1.98854 0.00000 0.00000 -0.00028 -0.00028 1.98826 D56 1.47517 0.00000 0.00000 0.00002 0.00002 1.47519 D57 -1.98822 0.00000 0.00000 -0.00004 -0.00004 -1.98826 D58 -1.76416 0.00000 0.00000 -0.00031 -0.00031 -1.76447 D59 1.71050 0.00000 0.00000 -0.00025 -0.00025 1.71025 D60 0.04038 0.00000 0.00000 -0.00004 -0.00004 0.04034 D61 -0.91706 0.00000 0.00000 -0.00002 -0.00002 -0.91708 D62 -2.06544 0.00000 0.00000 0.00001 0.00001 -2.06543 D63 -0.04037 0.00000 0.00000 0.00004 0.00004 -0.04034 D64 1.82947 0.00000 0.00000 0.00005 0.00005 1.82952 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-9.442421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,15) 2.7656 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R11 R(4,15) 2.7659 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R16 R(7,15) 2.4793 -DE/DX = 0.0 ! ! R17 R(7,18) 2.7375 -DE/DX = 0.0 ! ! R18 R(10,15) 2.3676 -DE/DX = 0.0 ! ! R19 R(10,16) 1.084 -DE/DX = 0.0 ! ! R20 R(11,14) 1.084 -DE/DX = 0.0 ! ! R21 R(11,15) 2.3682 -DE/DX = 0.0 ! ! R22 R(11,17) 1.0859 -DE/DX = 0.0 ! ! R23 R(14,15) 2.9694 -DE/DX = 0.0 ! ! R24 R(14,19) 3.6052 -DE/DX = 0.0 ! ! R25 R(15,16) 2.9685 -DE/DX = 0.0 ! ! R26 R(15,17) 2.4795 -DE/DX = 0.0 ! ! R27 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R28 R(15,19) 1.4239 -DE/DX = 0.0 ! ! R29 R(16,19) 3.6041 -DE/DX = 0.0 ! ! R30 R(17,18) 2.7379 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5939 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.412 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4377 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9787 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3824 -DE/DX = 0.0 ! ! A9 A(2,3,15) 132.6131 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.8116 -DE/DX = 0.0 ! ! A11 A(3,4,5) 117.9765 -DE/DX = 0.0 ! ! A12 A(3,4,11) 119.8147 -DE/DX = 0.0 ! ! A13 A(5,4,11) 121.3813 -DE/DX = 0.0 ! ! A14 A(5,4,15) 132.6211 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.4125 -DE/DX = 0.0 ! ! A16 A(4,5,12) 117.1425 -DE/DX = 0.0 ! ! A17 A(6,5,12) 121.4375 -DE/DX = 0.0 ! ! A18 A(1,6,5) 120.5941 -DE/DX = 0.0 ! ! A19 A(1,6,13) 117.7815 -DE/DX = 0.0 ! ! A20 A(5,6,13) 121.6237 -DE/DX = 0.0 ! ! A21 A(10,7,18) 99.2055 -DE/DX = 0.0 ! ! A22 A(3,10,7) 124.1504 -DE/DX = 0.0 ! ! A23 A(3,10,16) 121.1928 -DE/DX = 0.0 ! ! A24 A(7,10,16) 111.7782 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.1934 -DE/DX = 0.0 ! ! A26 A(4,11,17) 124.1565 -DE/DX = 0.0 ! ! A27 A(14,11,17) 111.7767 -DE/DX = 0.0 ! ! A28 A(11,14,19) 60.5911 -DE/DX = 0.0 ! ! A29 A(3,15,7) 48.6931 -DE/DX = 0.0 ! ! A30 A(3,15,11) 56.4339 -DE/DX = 0.0 ! ! A31 A(3,15,14) 73.5152 -DE/DX = 0.0 ! ! A32 A(3,15,16) 43.7858 -DE/DX = 0.0 ! ! A33 A(3,15,17) 64.6869 -DE/DX = 0.0 ! ! A34 A(3,15,18) 132.9034 -DE/DX = 0.0 ! ! A35 A(3,15,19) 96.2888 -DE/DX = 0.0 ! ! A36 A(4,15,7) 64.684 -DE/DX = 0.0 ! ! A37 A(4,15,10) 56.435 -DE/DX = 0.0 ! ! A38 A(4,15,14) 43.7749 -DE/DX = 0.0 ! ! A39 A(4,15,16) 73.5256 -DE/DX = 0.0 ! ! A40 A(4,15,17) 48.6889 -DE/DX = 0.0 ! ! A41 A(4,15,18) 132.9069 -DE/DX = 0.0 ! ! A42 A(4,15,19) 96.295 -DE/DX = 0.0 ! ! A43 A(7,15,11) 67.9854 -DE/DX = 0.0 ! ! A44 A(7,15,14) 86.246 -DE/DX = 0.0 ! ! A45 A(7,15,16) 37.1575 -DE/DX = 0.0 ! ! A46 A(7,15,17) 52.2778 -DE/DX = 0.0 ! ! A47 A(7,15,19) 139.2952 -DE/DX = 0.0 ! ! A48 A(10,15,11) 73.2813 -DE/DX = 0.0 ! ! A49 A(10,15,14) 92.8085 -DE/DX = 0.0 ! ! A50 A(10,15,17) 67.9904 -DE/DX = 0.0 ! ! A51 A(10,15,18) 107.1071 -DE/DX = 0.0 ! ! A52 A(10,15,19) 113.577 -DE/DX = 0.0 ! ! A53 A(11,15,16) 92.818 -DE/DX = 0.0 ! ! A54 A(11,15,18) 107.1185 -DE/DX = 0.0 ! ! A55 A(11,15,19) 113.5861 -DE/DX = 0.0 ! ! A56 A(14,15,16) 112.287 -DE/DX = 0.0 ! ! A57 A(14,15,17) 37.1449 -DE/DX = 0.0 ! ! A58 A(14,15,18) 103.2334 -DE/DX = 0.0 ! ! A59 A(16,15,17) 86.2602 -DE/DX = 0.0 ! ! A60 A(16,15,18) 103.2153 -DE/DX = 0.0 ! ! A61 A(17,15,19) 139.3003 -DE/DX = 0.0 ! ! A62 A(18,15,19) 128.5808 -DE/DX = 0.0 ! ! A63 A(10,16,19) 60.6107 -DE/DX = 0.0 ! ! A64 A(11,17,18) 99.2312 -DE/DX = 0.0 ! ! A65 A(7,18,17) 47.0291 -DE/DX = 0.0 ! ! A66 A(14,19,16) 86.311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4915 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5317 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8009 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1759 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7197 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7197 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0011 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.453 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.015 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 96.209 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) -179.528 -DE/DX = 0.0 ! ! D13 D(9,2,3,10) -9.9661 -DE/DX = 0.0 ! ! D14 D(9,2,3,15) -84.7721 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0004 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 169.7314 -DE/DX = 0.0 ! ! D17 D(10,3,4,5) -169.7313 -DE/DX = 0.0 ! ! D18 D(10,3,4,11) -0.0003 -DE/DX = 0.0 ! ! D19 D(2,3,10,7) 153.7748 -DE/DX = 0.0 ! ! D20 D(2,3,10,16) -5.4187 -DE/DX = 0.0 ! ! D21 D(4,3,10,7) -36.8513 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 163.9552 -DE/DX = 0.0 ! ! D23 D(2,3,15,7) 134.2779 -DE/DX = 0.0 ! ! D24 D(2,3,15,11) -136.6263 -DE/DX = 0.0 ! ! D25 D(2,3,15,14) -125.984 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) 82.3367 -DE/DX = 0.0 ! ! D27 D(2,3,15,17) -164.7594 -DE/DX = 0.0 ! ! D28 D(2,3,15,18) 141.0989 -DE/DX = 0.0 ! ! D29 D(2,3,15,19) -22.4226 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -1.4531 -DE/DX = 0.0 ! ! D31 D(3,4,5,12) 179.5316 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -171.0149 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) 9.9698 -DE/DX = 0.0 ! ! D34 D(15,4,5,6) -96.1822 -DE/DX = 0.0 ! ! D35 D(15,4,5,12) 84.8025 -DE/DX = 0.0 ! ! D36 D(3,4,11,14) -163.9552 -DE/DX = 0.0 ! ! D37 D(3,4,11,17) 36.8333 -DE/DX = 0.0 ! ! D38 D(5,4,11,14) 5.418 -DE/DX = 0.0 ! ! D39 D(5,4,11,17) -153.7936 -DE/DX = 0.0 ! ! D40 D(5,4,15,7) 164.7537 -DE/DX = 0.0 ! ! D41 D(5,4,15,10) 136.614 -DE/DX = 0.0 ! ! D42 D(5,4,15,14) -82.3526 -DE/DX = 0.0 ! ! D43 D(5,4,15,16) 125.9687 -DE/DX = 0.0 ! ! D44 D(5,4,15,17) -134.2812 -DE/DX = 0.0 ! ! D45 D(5,4,15,18) -141.1308 -DE/DX = 0.0 ! ! D46 D(5,4,15,19) 22.4257 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 1.4901 -DE/DX = 0.0 ! ! D48 D(4,5,6,13) -178.8 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) -179.5369 -DE/DX = 0.0 ! ! D50 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D51 D(18,7,10,3) 101.1239 -DE/DX = 0.0 ! ! D52 D(18,7,10,16) -97.9759 -DE/DX = 0.0 ! ! D53 D(10,7,18,17) -104.8282 -DE/DX = 0.0 ! ! D54 D(3,10,16,19) -84.5199 -DE/DX = 0.0 ! ! D55 D(7,10,16,19) 113.935 -DE/DX = 0.0 ! ! D56 D(4,11,14,19) 84.5207 -DE/DX = 0.0 ! ! D57 D(17,11,14,19) -113.9166 -DE/DX = 0.0 ! ! D58 D(4,11,17,18) -101.0787 -DE/DX = 0.0 ! ! D59 D(14,11,17,18) 98.0043 -DE/DX = 0.0 ! ! D60 D(11,14,19,16) 2.3136 -DE/DX = 0.0 ! ! D61 D(17,15,18,7) -52.5439 -DE/DX = 0.0 ! ! D62 D(16,15,19,14) -118.3411 -DE/DX = 0.0 ! ! D63 D(10,16,19,14) -2.3133 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 23:22:24 2018.