Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74222/Gau-1758.inp -scrdir=/home/scan-user-1/run/74222/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1759. 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: EM64L-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4008009.cx1b/rwf ----------------------------------------------------------- # RB3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=Chloroform) Test ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0 -5.1549 -14.7975 -14.1165 C 0 -4.1939 -15.9551 -14.5204 C 0 -3.0982 -16.1092 -13.4433 C 0 -2.2698 -14.8438 -13.178 C 0 -2.9152 -13.5658 -13.7271 C 0 -4.4599 -13.4874 -13.5816 H 0 -5.6553 -15.218 -13.2036 C 0 -6.3457 -14.6087 -15.0979 S 0 -5.1107 -17.5551 -14.5495 C 0 -4.3846 -18.1932 -16.0877 H 0 -3.5931 -16.3911 -12.4814 H 0 -2.4135 -16.9574 -13.6846 H 0 -1.2555 -14.9552 -13.6332 H 0 -2.0864 -14.7383 -12.0819 H 0 -2.4403 -12.6786 -13.2437 H 0 -2.6114 -13.4817 -14.7944 C 0 -4.732 -13.3289 -12.0668 C 0 -4.8582 -12.2132 -14.3743 O 0 -4.5112 -12.169 -15.5348 C 0 -5.5692 -10.9778 -13.785 H 0 -5.978 -14.285 -16.0922 H 0 -6.8978 -15.561 -15.2693 H 0 -7.6349 -13.8968 -13.465 C 0 -6.9011 -10.4496 -14.4085 H 0 -4.8182 -10.1594 -13.9153 H 0 -5.6753 -11.05 -12.6848 C 0 -6.8361 -10.4488 -15.953 H 0 -7.081 -9.4153 -14.024 C 0 -8.1593 -11.3179 -14.1134 C 0 -9.4875 -10.7145 -14.622 C 0 -8.3764 -11.6009 -12.6157 H 0 -10.3196 -11.4441 -14.4958 H 0 -5.8365 -10.171 -16.3497 H 0 -7.5276 -9.6814 -16.372 C 0 -7.3037 -11.8672 -16.3409 H 0 -8.2088 -11.832 -16.9893 C 0 -7.6797 -12.4507 -14.9947 H 0 -6.5386 -12.4316 -16.9096 C 0 -7.3345 -13.6465 -14.4945 H 0 -9.4965 -10.4239 -15.6922 H 0 -9.7503 -9.7965 -14.049 H 0 -9.233 -12.2942 -12.4555 H 0 -8.6038 -10.6574 -12.0697 H 0 -7.5045 -12.0467 -12.1008 C 0 -4.3043 -17.0037 -17.0504 S 0 -3.4269 -15.6857 -16.1608 H 0 -3.3679 -18.6108 -15.8971 H 0 -5.0065 -19.0119 -16.5175 H 0 -3.7683 -17.2836 -17.9863 H 0 -5.3272 -16.667 -17.341 H 0 -4.2281 -12.4353 -11.6354 H 0 -4.3571 -14.2006 -11.4863 H 0 -5.8161 -13.2626 -11.8394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5578 estimate D2E/DX2 ! ! R2 R(1,6) 1.5765 estimate D2E/DX2 ! ! R3 R(1,7) 1.1228 estimate D2E/DX2 ! ! R4 R(1,8) 1.5546 estimate D2E/DX2 ! ! R5 R(2,3) 1.5442 estimate D2E/DX2 ! ! R6 R(2,9) 1.8443 estimate D2E/DX2 ! ! R7 R(2,46) 1.8308 estimate D2E/DX2 ! ! R8 R(3,4) 1.5355 estimate D2E/DX2 ! ! R9 R(3,11) 1.1179 estimate D2E/DX2 ! ! R10 R(3,12) 1.1165 estimate D2E/DX2 ! ! R11 R(4,5) 1.5334 estimate D2E/DX2 ! ! R12 R(4,13) 1.1173 estimate D2E/DX2 ! ! R13 R(4,14) 1.1163 estimate D2E/DX2 ! ! R14 R(5,6) 1.5535 estimate D2E/DX2 ! ! R15 R(5,15) 1.1164 estimate D2E/DX2 ! ! R16 R(5,16) 1.1129 estimate D2E/DX2 ! ! R17 R(6,17) 1.5472 estimate D2E/DX2 ! ! R18 R(6,18) 1.5526 estimate D2E/DX2 ! ! R19 R(8,21) 1.1084 estimate D2E/DX2 ! ! R20 R(8,22) 1.114 estimate D2E/DX2 ! ! R21 R(8,39) 1.5059 estimate D2E/DX2 ! ! R22 R(9,10) 1.8167 estimate D2E/DX2 ! ! R23 R(10,45) 1.5324 estimate D2E/DX2 ! ! R24 R(10,47) 1.1155 estimate D2E/DX2 ! ! R25 R(10,48) 1.1143 estimate D2E/DX2 ! ! R26 R(17,51) 1.1129 estimate D2E/DX2 ! ! R27 R(17,52) 1.1124 estimate D2E/DX2 ! ! R28 R(17,53) 1.1097 estimate D2E/DX2 ! ! R29 R(18,19) 1.2121 estimate D2E/DX2 ! ! R30 R(18,20) 1.5424 estimate D2E/DX2 ! ! R31 R(20,24) 1.5626 estimate D2E/DX2 ! ! R32 R(20,25) 1.1184 estimate D2E/DX2 ! ! R33 R(20,26) 1.1077 estimate D2E/DX2 ! ! R34 R(23,39) 1.1013 estimate D2E/DX2 ! ! R35 R(24,27) 1.5459 estimate D2E/DX2 ! ! R36 R(24,28) 1.118 estimate D2E/DX2 ! ! R37 R(24,29) 1.557 estimate D2E/DX2 ! ! R38 R(27,33) 1.1107 estimate D2E/DX2 ! ! R39 R(27,34) 1.1147 estimate D2E/DX2 ! ! R40 R(27,35) 1.543 estimate D2E/DX2 ! ! R41 R(29,30) 1.545 estimate D2E/DX2 ! ! R42 R(29,31) 1.5396 estimate D2E/DX2 ! ! R43 R(29,37) 1.5133 estimate D2E/DX2 ! ! R44 R(30,32) 1.1138 estimate D2E/DX2 ! ! R45 R(30,40) 1.109 estimate D2E/DX2 ! ! R46 R(30,41) 1.1136 estimate D2E/DX2 ! ! R47 R(31,42) 1.1136 estimate D2E/DX2 ! ! R48 R(31,43) 1.1136 estimate D2E/DX2 ! ! R49 R(31,44) 1.1064 estimate D2E/DX2 ! ! R50 R(35,36) 1.1139 estimate D2E/DX2 ! ! R51 R(35,37) 1.5146 estimate D2E/DX2 ! ! R52 R(35,38) 1.1079 estimate D2E/DX2 ! ! R53 R(37,39) 1.3414 estimate D2E/DX2 ! ! R54 R(45,46) 1.8161 estimate D2E/DX2 ! ! R55 R(45,49) 1.1142 estimate D2E/DX2 ! ! R56 R(45,50) 1.1154 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.692 estimate D2E/DX2 ! ! A2 A(2,1,7) 101.9729 estimate D2E/DX2 ! ! A3 A(2,1,8) 113.5222 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.4049 estimate D2E/DX2 ! ! A5 A(6,1,8) 116.8039 estimate D2E/DX2 ! ! A6 A(7,1,8) 102.5554 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.332 estimate D2E/DX2 ! ! A8 A(1,2,9) 110.0053 estimate D2E/DX2 ! ! A9 A(1,2,46) 112.4214 estimate D2E/DX2 ! ! A10 A(3,2,9) 106.0909 estimate D2E/DX2 ! ! A11 A(3,2,46) 110.0234 estimate D2E/DX2 ! ! A12 A(9,2,46) 108.7707 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.9029 estimate D2E/DX2 ! ! A14 A(2,3,11) 108.1334 estimate D2E/DX2 ! ! A15 A(2,3,12) 111.1141 estimate D2E/DX2 ! ! A16 A(4,3,11) 107.3365 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4241 estimate D2E/DX2 ! ! A18 A(11,3,12) 105.4203 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.4459 estimate D2E/DX2 ! ! A20 A(3,4,13) 109.7058 estimate D2E/DX2 ! ! A21 A(3,4,14) 109.6427 estimate D2E/DX2 ! ! A22 A(5,4,13) 108.6201 estimate D2E/DX2 ! ! A23 A(5,4,14) 109.9978 estimate D2E/DX2 ! ! A24 A(13,4,14) 105.0879 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.279 estimate D2E/DX2 ! ! A26 A(4,5,15) 109.1619 estimate D2E/DX2 ! ! A27 A(4,5,16) 106.9484 estimate D2E/DX2 ! ! A28 A(6,5,15) 110.0179 estimate D2E/DX2 ! ! A29 A(6,5,16) 110.9434 estimate D2E/DX2 ! ! A30 A(15,5,16) 103.8327 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.3842 estimate D2E/DX2 ! ! A32 A(1,6,17) 109.8638 estimate D2E/DX2 ! ! A33 A(1,6,18) 113.3075 estimate D2E/DX2 ! ! A34 A(5,6,17) 105.7677 estimate D2E/DX2 ! ! A35 A(5,6,18) 104.3993 estimate D2E/DX2 ! ! A36 A(17,6,18) 111.7577 estimate D2E/DX2 ! ! A37 A(1,8,21) 110.3438 estimate D2E/DX2 ! ! A38 A(1,8,22) 111.896 estimate D2E/DX2 ! ! A39 A(1,8,39) 109.1239 estimate D2E/DX2 ! ! A40 A(21,8,22) 106.0231 estimate D2E/DX2 ! ! A41 A(21,8,39) 112.9958 estimate D2E/DX2 ! ! A42 A(22,8,39) 106.4056 estimate D2E/DX2 ! ! A43 A(2,9,10) 96.8571 estimate D2E/DX2 ! ! A44 A(9,10,45) 106.2736 estimate D2E/DX2 ! ! A45 A(9,10,47) 110.554 estimate D2E/DX2 ! ! A46 A(9,10,48) 111.1964 estimate D2E/DX2 ! ! A47 A(45,10,47) 110.4979 estimate D2E/DX2 ! ! A48 A(45,10,48) 110.9307 estimate D2E/DX2 ! ! A49 A(47,10,48) 107.4283 estimate D2E/DX2 ! ! A50 A(6,17,51) 112.467 estimate D2E/DX2 ! ! A51 A(6,17,52) 111.8008 estimate D2E/DX2 ! ! A52 A(6,17,53) 112.2452 estimate D2E/DX2 ! ! A53 A(51,17,52) 105.9221 estimate D2E/DX2 ! ! A54 A(51,17,53) 108.357 estimate D2E/DX2 ! ! A55 A(52,17,53) 105.6129 estimate D2E/DX2 ! ! A56 A(6,18,19) 116.4438 estimate D2E/DX2 ! ! A57 A(6,18,20) 125.4871 estimate D2E/DX2 ! ! A58 A(19,18,20) 117.9415 estimate D2E/DX2 ! ! A59 A(18,20,24) 120.7444 estimate D2E/DX2 ! ! A60 A(18,20,25) 103.4186 estimate D2E/DX2 ! ! A61 A(18,20,26) 111.8044 estimate D2E/DX2 ! ! A62 A(24,20,25) 106.172 estimate D2E/DX2 ! ! A63 A(24,20,26) 109.6769 estimate D2E/DX2 ! ! A64 A(25,20,26) 103.1644 estimate D2E/DX2 ! ! A65 A(20,24,27) 111.2844 estimate D2E/DX2 ! ! A66 A(20,24,28) 108.2185 estimate D2E/DX2 ! ! A67 A(20,24,29) 115.1296 estimate D2E/DX2 ! ! A68 A(27,24,28) 110.4808 estimate D2E/DX2 ! ! A69 A(27,24,29) 102.9228 estimate D2E/DX2 ! ! A70 A(28,24,29) 108.706 estimate D2E/DX2 ! ! A71 A(24,27,33) 113.2537 estimate D2E/DX2 ! ! A72 A(24,27,34) 110.476 estimate D2E/DX2 ! ! A73 A(24,27,35) 103.7654 estimate D2E/DX2 ! ! A74 A(33,27,34) 104.5864 estimate D2E/DX2 ! ! A75 A(33,27,35) 114.383 estimate D2E/DX2 ! ! A76 A(34,27,35) 110.5078 estimate D2E/DX2 ! ! A77 A(24,29,30) 114.4898 estimate D2E/DX2 ! ! A78 A(24,29,31) 113.6312 estimate D2E/DX2 ! ! A79 A(24,29,37) 92.9221 estimate D2E/DX2 ! ! A80 A(30,29,31) 105.7123 estimate D2E/DX2 ! ! A81 A(30,29,37) 111.9078 estimate D2E/DX2 ! ! A82 A(31,29,37) 118.2703 estimate D2E/DX2 ! ! A83 A(29,30,32) 110.4333 estimate D2E/DX2 ! ! A84 A(29,30,40) 115.2777 estimate D2E/DX2 ! ! A85 A(29,30,41) 110.8212 estimate D2E/DX2 ! ! A86 A(32,30,40) 105.9573 estimate D2E/DX2 ! ! A87 A(32,30,41) 107.781 estimate D2E/DX2 ! ! A88 A(40,30,41) 106.1778 estimate D2E/DX2 ! ! A89 A(29,31,42) 111.2755 estimate D2E/DX2 ! ! A90 A(29,31,43) 110.4892 estimate D2E/DX2 ! ! A91 A(29,31,44) 114.5616 estimate D2E/DX2 ! ! A92 A(42,31,43) 107.4504 estimate D2E/DX2 ! ! A93 A(42,31,44) 106.7615 estimate D2E/DX2 ! ! A94 A(43,31,44) 105.9108 estimate D2E/DX2 ! ! A95 A(27,35,36) 111.3155 estimate D2E/DX2 ! ! A96 A(27,35,37) 101.8834 estimate D2E/DX2 ! ! A97 A(27,35,38) 112.8341 estimate D2E/DX2 ! ! A98 A(36,35,37) 109.1364 estimate D2E/DX2 ! ! A99 A(36,35,38) 106.1669 estimate D2E/DX2 ! ! A100 A(37,35,38) 115.5583 estimate D2E/DX2 ! ! A101 A(29,37,35) 107.9336 estimate D2E/DX2 ! ! A102 A(29,37,39) 122.1225 estimate D2E/DX2 ! ! A103 A(35,37,39) 127.6604 estimate D2E/DX2 ! ! A104 A(8,39,23) 114.1092 estimate D2E/DX2 ! ! A105 A(8,39,37) 126.0989 estimate D2E/DX2 ! ! A106 A(23,39,37) 118.7522 estimate D2E/DX2 ! ! A107 A(10,45,46) 106.3152 estimate D2E/DX2 ! ! A108 A(10,45,49) 110.9712 estimate D2E/DX2 ! ! A109 A(10,45,50) 110.4837 estimate D2E/DX2 ! ! A110 A(46,45,49) 111.182 estimate D2E/DX2 ! ! A111 A(46,45,50) 110.585 estimate D2E/DX2 ! ! A112 A(49,45,50) 107.3461 estimate D2E/DX2 ! ! A113 A(2,46,45) 97.4526 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 44.1569 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 160.2804 estimate D2E/DX2 ! ! D3 D(6,1,2,46) -78.3424 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -67.2512 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 48.8723 estimate D2E/DX2 ! ! D6 D(7,1,2,46) 170.2495 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -176.8032 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -60.6796 estimate D2E/DX2 ! ! D9 D(8,1,2,46) 60.6975 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 6.7635 estimate D2E/DX2 ! ! D11 D(2,1,6,17) -110.0931 estimate D2E/DX2 ! ! D12 D(2,1,6,18) 124.118 estimate D2E/DX2 ! ! D13 D(7,1,6,5) 117.3311 estimate D2E/DX2 ! ! D14 D(7,1,6,17) 0.4745 estimate D2E/DX2 ! ! D15 D(7,1,6,18) -125.3144 estimate D2E/DX2 ! ! D16 D(8,1,6,5) -130.9052 estimate D2E/DX2 ! ! D17 D(8,1,6,17) 112.2382 estimate D2E/DX2 ! ! D18 D(8,1,6,18) -13.5507 estimate D2E/DX2 ! ! D19 D(2,1,8,21) -65.3207 estimate D2E/DX2 ! ! D20 D(2,1,8,22) 52.4736 estimate D2E/DX2 ! ! D21 D(2,1,8,39) 169.9599 estimate D2E/DX2 ! ! D22 D(6,1,8,21) 73.2392 estimate D2E/DX2 ! ! D23 D(6,1,8,22) -168.9665 estimate D2E/DX2 ! ! D24 D(6,1,8,39) -51.4802 estimate D2E/DX2 ! ! D25 D(7,1,8,21) -174.5125 estimate D2E/DX2 ! ! D26 D(7,1,8,22) -56.7182 estimate D2E/DX2 ! ! D27 D(7,1,8,39) 60.7681 estimate D2E/DX2 ! ! D28 D(1,2,3,4) -57.1904 estimate D2E/DX2 ! ! D29 D(1,2,3,11) 62.66 estimate D2E/DX2 ! ! D30 D(1,2,3,12) 177.8988 estimate D2E/DX2 ! ! D31 D(9,2,3,4) -175.7798 estimate D2E/DX2 ! ! D32 D(9,2,3,11) -55.9294 estimate D2E/DX2 ! ! D33 D(9,2,3,12) 59.3094 estimate D2E/DX2 ! ! D34 D(46,2,3,4) 66.7316 estimate D2E/DX2 ! ! D35 D(46,2,3,11) -173.4181 estimate D2E/DX2 ! ! D36 D(46,2,3,12) -58.1793 estimate D2E/DX2 ! ! D37 D(1,2,9,10) 137.3564 estimate D2E/DX2 ! ! D38 D(3,2,9,10) -104.4999 estimate D2E/DX2 ! ! D39 D(46,2,9,10) 13.8216 estimate D2E/DX2 ! ! D40 D(1,2,46,45) -110.3522 estimate D2E/DX2 ! ! D41 D(3,2,46,45) 127.5396 estimate D2E/DX2 ! ! D42 D(9,2,46,45) 11.7276 estimate D2E/DX2 ! ! D43 D(2,3,4,5) 16.1869 estimate D2E/DX2 ! ! D44 D(2,3,4,13) -105.4819 estimate D2E/DX2 ! ! D45 D(2,3,4,14) 139.5942 estimate D2E/DX2 ! ! D46 D(11,3,4,5) -104.1036 estimate D2E/DX2 ! ! D47 D(11,3,4,13) 134.2275 estimate D2E/DX2 ! ! D48 D(11,3,4,14) 19.3037 estimate D2E/DX2 ! ! D49 D(12,3,4,5) 141.9776 estimate D2E/DX2 ! ! D50 D(12,3,4,13) 20.3088 estimate D2E/DX2 ! ! D51 D(12,3,4,14) -94.6151 estimate D2E/DX2 ! ! D52 D(3,4,5,6) 38.575 estimate D2E/DX2 ! ! D53 D(3,4,5,15) 162.9685 estimate D2E/DX2 ! ! D54 D(3,4,5,16) -85.285 estimate D2E/DX2 ! ! D55 D(13,4,5,6) 160.8483 estimate D2E/DX2 ! ! D56 D(13,4,5,15) -74.7582 estimate D2E/DX2 ! ! D57 D(13,4,5,16) 36.9883 estimate D2E/DX2 ! ! D58 D(14,4,5,6) -84.6376 estimate D2E/DX2 ! ! D59 D(14,4,5,15) 39.7559 estimate D2E/DX2 ! ! D60 D(14,4,5,16) 151.5025 estimate D2E/DX2 ! ! D61 D(4,5,6,1) -49.9979 estimate D2E/DX2 ! ! D62 D(4,5,6,17) 69.3257 estimate D2E/DX2 ! ! D63 D(4,5,6,18) -172.6294 estimate D2E/DX2 ! ! D64 D(15,5,6,1) -173.9426 estimate D2E/DX2 ! ! D65 D(15,5,6,17) -54.619 estimate D2E/DX2 ! ! D66 D(15,5,6,18) 63.4259 estimate D2E/DX2 ! ! D67 D(16,5,6,1) 71.7332 estimate D2E/DX2 ! ! D68 D(16,5,6,17) -168.9432 estimate D2E/DX2 ! ! D69 D(16,5,6,18) -50.8984 estimate D2E/DX2 ! ! D70 D(1,6,17,51) 177.8681 estimate D2E/DX2 ! ! D71 D(1,6,17,52) 58.8466 estimate D2E/DX2 ! ! D72 D(1,6,17,53) -59.6284 estimate D2E/DX2 ! ! D73 D(5,6,17,51) 57.5463 estimate D2E/DX2 ! ! D74 D(5,6,17,52) -61.4753 estimate D2E/DX2 ! ! D75 D(5,6,17,53) -179.9503 estimate D2E/DX2 ! ! D76 D(18,6,17,51) -55.4653 estimate D2E/DX2 ! ! D77 D(18,6,17,52) -174.4868 estimate D2E/DX2 ! ! D78 D(18,6,17,53) 67.0381 estimate D2E/DX2 ! ! D79 D(1,6,18,19) -65.2292 estimate D2E/DX2 ! ! D80 D(1,6,18,20) 118.9804 estimate D2E/DX2 ! ! D81 D(5,6,18,19) 56.1371 estimate D2E/DX2 ! ! D82 D(5,6,18,20) -119.6534 estimate D2E/DX2 ! ! D83 D(17,6,18,19) 169.9994 estimate D2E/DX2 ! ! D84 D(17,6,18,20) -5.7911 estimate D2E/DX2 ! ! D85 D(1,8,39,23) -51.0076 estimate D2E/DX2 ! ! D86 D(1,8,39,37) 117.1004 estimate D2E/DX2 ! ! D87 D(21,8,39,23) -174.1608 estimate D2E/DX2 ! ! D88 D(21,8,39,37) -6.0528 estimate D2E/DX2 ! ! D89 D(22,8,39,23) 69.8928 estimate D2E/DX2 ! ! D90 D(22,8,39,37) -121.9991 estimate D2E/DX2 ! ! D91 D(2,9,10,45) -40.6563 estimate D2E/DX2 ! ! D92 D(2,9,10,47) 79.2807 estimate D2E/DX2 ! ! D93 D(2,9,10,48) -161.4775 estimate D2E/DX2 ! ! D94 D(9,10,45,46) 52.9354 estimate D2E/DX2 ! ! D95 D(9,10,45,49) 173.9591 estimate D2E/DX2 ! ! D96 D(9,10,45,50) -67.0923 estimate D2E/DX2 ! ! D97 D(47,10,45,46) -67.038 estimate D2E/DX2 ! ! D98 D(47,10,45,49) 53.9856 estimate D2E/DX2 ! ! D99 D(47,10,45,50) 172.9342 estimate D2E/DX2 ! ! D100 D(48,10,45,46) 173.9276 estimate D2E/DX2 ! ! D101 D(48,10,45,49) -65.0488 estimate D2E/DX2 ! ! D102 D(48,10,45,50) 53.8998 estimate D2E/DX2 ! ! D103 D(6,18,20,24) -125.1636 estimate D2E/DX2 ! ! D104 D(6,18,20,25) 116.4726 estimate D2E/DX2 ! ! D105 D(6,18,20,26) 6.1305 estimate D2E/DX2 ! ! D106 D(19,18,20,24) 59.103 estimate D2E/DX2 ! ! D107 D(19,18,20,25) -59.2609 estimate D2E/DX2 ! ! D108 D(19,18,20,26) -169.6029 estimate D2E/DX2 ! ! D109 D(18,20,24,27) -42.94 estimate D2E/DX2 ! ! D110 D(18,20,24,28) -164.5105 estimate D2E/DX2 ! ! D111 D(18,20,24,29) 73.6648 estimate D2E/DX2 ! ! D112 D(25,20,24,27) 74.0367 estimate D2E/DX2 ! ! D113 D(25,20,24,28) -47.5338 estimate D2E/DX2 ! ! D114 D(25,20,24,29) -169.3586 estimate D2E/DX2 ! ! D115 D(26,20,24,27) -175.137 estimate D2E/DX2 ! ! D116 D(26,20,24,28) 63.2926 estimate D2E/DX2 ! ! D117 D(26,20,24,29) -58.5322 estimate D2E/DX2 ! ! D118 D(20,24,27,33) -37.0411 estimate D2E/DX2 ! ! D119 D(20,24,27,34) -153.9806 estimate D2E/DX2 ! ! D120 D(20,24,27,35) 87.5625 estimate D2E/DX2 ! ! D121 D(28,24,27,33) 83.2021 estimate D2E/DX2 ! ! D122 D(28,24,27,34) -33.7373 estimate D2E/DX2 ! ! D123 D(28,24,27,35) -152.1943 estimate D2E/DX2 ! ! D124 D(29,24,27,33) -160.8886 estimate D2E/DX2 ! ! D125 D(29,24,27,34) 82.172 estimate D2E/DX2 ! ! D126 D(29,24,27,35) -36.285 estimate D2E/DX2 ! ! D127 D(20,24,29,30) 174.5083 estimate D2E/DX2 ! ! D128 D(20,24,29,31) 52.8993 estimate D2E/DX2 ! ! D129 D(20,24,29,37) -69.7837 estimate D2E/DX2 ! ! D130 D(27,24,29,30) -64.2269 estimate D2E/DX2 ! ! D131 D(27,24,29,31) 174.164 estimate D2E/DX2 ! ! D132 D(27,24,29,37) 51.481 estimate D2E/DX2 ! ! D133 D(28,24,29,30) 52.9472 estimate D2E/DX2 ! ! D134 D(28,24,29,31) -68.6619 estimate D2E/DX2 ! ! D135 D(28,24,29,37) 168.6552 estimate D2E/DX2 ! ! D136 D(24,27,35,36) 120.6236 estimate D2E/DX2 ! ! D137 D(24,27,35,37) 4.4108 estimate D2E/DX2 ! ! D138 D(24,27,35,38) -120.1283 estimate D2E/DX2 ! ! D139 D(33,27,35,36) -115.5054 estimate D2E/DX2 ! ! D140 D(33,27,35,37) 128.2819 estimate D2E/DX2 ! ! D141 D(33,27,35,38) 3.7427 estimate D2E/DX2 ! ! D142 D(34,27,35,36) 2.1886 estimate D2E/DX2 ! ! D143 D(34,27,35,37) -114.0242 estimate D2E/DX2 ! ! D144 D(34,27,35,38) 121.4366 estimate D2E/DX2 ! ! D145 D(24,29,30,32) 172.6525 estimate D2E/DX2 ! ! D146 D(24,29,30,40) 52.6275 estimate D2E/DX2 ! ! D147 D(24,29,30,41) -67.9851 estimate D2E/DX2 ! ! D148 D(31,29,30,32) -61.4939 estimate D2E/DX2 ! ! D149 D(31,29,30,40) 178.4811 estimate D2E/DX2 ! ! D150 D(31,29,30,41) 57.8685 estimate D2E/DX2 ! ! D151 D(37,29,30,32) 68.5555 estimate D2E/DX2 ! ! D152 D(37,29,30,40) -51.4695 estimate D2E/DX2 ! ! D153 D(37,29,30,41) -172.0821 estimate D2E/DX2 ! ! D154 D(24,29,31,42) -175.1475 estimate D2E/DX2 ! ! D155 D(24,29,31,43) 65.5742 estimate D2E/DX2 ! ! D156 D(24,29,31,44) -53.9339 estimate D2E/DX2 ! ! D157 D(30,29,31,42) 58.4734 estimate D2E/DX2 ! ! D158 D(30,29,31,43) -60.8049 estimate D2E/DX2 ! ! D159 D(30,29,31,44) 179.687 estimate D2E/DX2 ! ! D160 D(37,29,31,42) -67.7814 estimate D2E/DX2 ! ! D161 D(37,29,31,43) 172.9403 estimate D2E/DX2 ! ! D162 D(37,29,31,44) 53.4322 estimate D2E/DX2 ! ! D163 D(24,29,37,35) -50.8719 estimate D2E/DX2 ! ! D164 D(24,29,37,39) 113.1684 estimate D2E/DX2 ! ! D165 D(30,29,37,35) 67.0266 estimate D2E/DX2 ! ! D166 D(30,29,37,39) -128.9332 estimate D2E/DX2 ! ! D167 D(31,29,37,35) -169.765 estimate D2E/DX2 ! ! D168 D(31,29,37,39) -5.7247 estimate D2E/DX2 ! ! D169 D(27,35,37,29) 30.5379 estimate D2E/DX2 ! ! D170 D(27,35,37,39) -132.355 estimate D2E/DX2 ! ! D171 D(36,35,37,29) -87.2506 estimate D2E/DX2 ! ! D172 D(36,35,37,39) 109.8564 estimate D2E/DX2 ! ! D173 D(38,35,37,29) 153.2358 estimate D2E/DX2 ! ! D174 D(38,35,37,39) -9.6571 estimate D2E/DX2 ! ! D175 D(29,37,39,8) -152.4124 estimate D2E/DX2 ! ! D176 D(29,37,39,23) 15.1989 estimate D2E/DX2 ! ! D177 D(35,37,39,8) 8.2913 estimate D2E/DX2 ! ! D178 D(35,37,39,23) 175.9026 estimate D2E/DX2 ! ! D179 D(10,45,46,2) -39.3833 estimate D2E/DX2 ! ! D180 D(49,45,46,2) -160.2715 estimate D2E/DX2 ! ! D181 D(50,45,46,2) 80.5788 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868742 0.170392 -0.625969 2 6 0 -2.398229 0.109952 -0.336638 3 6 0 -3.031274 1.484513 -0.643697 4 6 0 -2.424123 2.663441 0.130488 5 6 0 -1.064175 2.342869 0.762240 6 6 0 -0.124100 1.456930 -0.100771 7 1 0 -0.847475 0.294563 -1.741647 8 6 0 -0.144744 -1.190356 -0.423521 9 16 0 -3.208928 -1.092236 -1.476322 10 6 0 -4.289656 -1.868675 -0.239543 11 1 0 -2.894038 1.695244 -1.732919 12 1 0 -4.135798 1.463707 -0.482213 13 1 0 -3.125837 2.985051 0.938315 14 1 0 -2.332638 3.548130 -0.544166 15 1 0 -0.550468 3.297171 1.030089 16 1 0 -1.268193 1.865178 1.746458 17 6 0 0.305832 2.340247 -1.296049 18 6 0 1.071213 1.135285 0.836445 19 8 0 0.801136 0.609579 1.894657 20 6 0 2.543506 1.510517 0.570807 21 1 0 -0.179754 -1.490569 0.642905 22 1 0 -0.638684 -2.012180 -0.990704 23 1 0 1.320013 -0.692798 -1.986250 24 6 0 3.660839 0.418209 0.582414 25 1 0 2.786772 2.213831 1.405630 26 1 0 2.650309 2.143723 -0.331719 27 6 0 3.474812 -0.562281 1.762981 28 1 0 4.651274 0.932053 0.653008 29 6 0 3.675285 -0.526023 -0.655452 30 6 0 4.863742 -1.512384 -0.694712 31 6 0 3.708913 0.221107 -2.001183 32 1 0 4.738502 -2.239137 -1.529445 33 1 0 3.107848 -0.069735 2.688443 34 1 0 4.452198 -1.012849 2.053396 35 6 0 2.528416 -1.642061 1.197840 36 1 0 2.998927 -2.651167 1.232365 37 6 0 2.388152 -1.208778 -0.246700 38 1 0 1.581138 -1.723776 1.766462 39 6 0 1.258588 -1.087118 -0.959849 40 1 0 5.004086 -2.121470 0.221353 41 1 0 5.822883 -0.970272 -0.856824 42 1 0 3.630571 -0.485927 -2.857955 43 1 0 4.666708 0.777787 -2.114118 44 1 0 2.905411 0.970442 -2.131378 45 6 0 -3.447579 -2.020601 1.031667 46 16 0 -2.763573 -0.376807 1.390025 47 1 0 -5.182234 -1.229171 -0.042729 48 1 0 -4.659708 -2.858709 -0.592603 49 1 0 -4.068346 -2.391887 1.879218 50 1 0 -2.627978 -2.759892 0.870908 51 1 0 0.803581 3.281406 -0.971999 52 1 0 -0.565283 2.652625 -1.913277 53 1 0 0.987095 1.805595 -1.989885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4394308 0.1594318 0.1480398 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2537.1609846269 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01163 SCF Done: E(RB3LYP) = -1651.78355273 A.U. after 13 cycles Convg = 0.2480D-08 -V/T = 2.0069 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87549 -88.87227 -19.13018 -10.27152 -10.25225 Alpha occ. eigenvalues -- -10.22641 -10.22475 -10.20990 -10.20690 -10.19784 Alpha occ. eigenvalues -- -10.19658 -10.19157 -10.19068 -10.18389 -10.18362 Alpha occ. eigenvalues -- -10.18271 -10.18240 -10.18074 -10.17784 -10.17778 Alpha occ. eigenvalues -- -10.17776 -10.17526 -10.17467 -7.93725 -7.93389 Alpha occ. eigenvalues -- -5.90238 -5.89903 -5.89889 -5.89548 -5.89160 Alpha occ. eigenvalues -- -5.88832 -1.04007 -0.87210 -0.86256 -0.82734 Alpha occ. eigenvalues -- -0.78416 -0.77483 -0.75647 -0.75090 -0.73362 Alpha occ. eigenvalues -- -0.72517 -0.69777 -0.67358 -0.67191 -0.65109 Alpha occ. eigenvalues -- -0.64481 -0.61495 -0.59142 -0.59025 -0.57866 Alpha occ. eigenvalues -- -0.54968 -0.51670 -0.50265 -0.49175 -0.48148 Alpha occ. eigenvalues -- -0.47581 -0.47042 -0.46778 -0.45804 -0.45528 Alpha occ. eigenvalues -- -0.44550 -0.44378 -0.42603 -0.42438 -0.42058 Alpha occ. eigenvalues -- -0.41450 -0.40336 -0.39280 -0.39084 -0.38369 Alpha occ. eigenvalues -- -0.38172 -0.37806 -0.37452 -0.37354 -0.36974 Alpha occ. eigenvalues -- -0.36380 -0.35946 -0.35160 -0.34765 -0.34455 Alpha occ. eigenvalues -- -0.33925 -0.33096 -0.32922 -0.32304 -0.32038 Alpha occ. eigenvalues -- -0.31656 -0.31200 -0.30311 -0.29748 -0.29290 Alpha occ. eigenvalues -- -0.28602 -0.23690 -0.23640 -0.22489 -0.21971 Alpha virt. eigenvalues -- -0.01612 0.00263 0.02265 0.05084 0.06516 Alpha virt. eigenvalues -- 0.07055 0.07781 0.08755 0.10141 0.10539 Alpha virt. eigenvalues -- 0.10986 0.11580 0.11814 0.12100 0.12806 Alpha virt. eigenvalues -- 0.13016 0.13162 0.13545 0.14101 0.14740 Alpha virt. eigenvalues -- 0.15096 0.15986 0.16233 0.16978 0.17334 Alpha virt. eigenvalues -- 0.17665 0.17947 0.18492 0.18599 0.19225 Alpha virt. eigenvalues -- 0.19557 0.19871 0.20331 0.20870 0.21591 Alpha virt. eigenvalues -- 0.21732 0.22214 0.22433 0.22649 0.23275 Alpha virt. eigenvalues -- 0.23969 0.24485 0.25083 0.25511 0.25935 Alpha virt. eigenvalues -- 0.26794 0.27059 0.28130 0.28941 0.30049 Alpha virt. eigenvalues -- 0.30617 0.31905 0.32252 0.32809 0.34856 Alpha virt. eigenvalues -- 0.35592 0.36576 0.37635 0.39284 0.40117 Alpha virt. eigenvalues -- 0.40558 0.42904 0.44304 0.45153 0.45550 Alpha virt. eigenvalues -- 0.47456 0.48166 0.48966 0.49843 0.50853 Alpha virt. eigenvalues -- 0.51209 0.52355 0.53659 0.54403 0.55256 Alpha virt. eigenvalues -- 0.55929 0.56819 0.57329 0.57497 0.57849 Alpha virt. eigenvalues -- 0.59230 0.59478 0.60603 0.61051 0.61668 Alpha virt. eigenvalues -- 0.62251 0.62495 0.63091 0.64147 0.65001 Alpha virt. eigenvalues -- 0.65517 0.66671 0.67588 0.68069 0.68938 Alpha virt. eigenvalues -- 0.69359 0.70277 0.70960 0.71437 0.72318 Alpha virt. eigenvalues -- 0.73207 0.73590 0.73880 0.74949 0.76136 Alpha virt. eigenvalues -- 0.76681 0.77705 0.78438 0.79662 0.80215 Alpha virt. eigenvalues -- 0.80985 0.81574 0.81960 0.82111 0.82265 Alpha virt. eigenvalues -- 0.82978 0.83195 0.83593 0.84088 0.84701 Alpha virt. eigenvalues -- 0.85000 0.85526 0.86101 0.86530 0.87187 Alpha virt. eigenvalues -- 0.87952 0.88337 0.88500 0.88669 0.88974 Alpha virt. eigenvalues -- 0.89329 0.90072 0.90401 0.91313 0.91718 Alpha virt. eigenvalues -- 0.91788 0.92006 0.92998 0.93270 0.93748 Alpha virt. eigenvalues -- 0.94509 0.95430 0.95508 0.96075 0.97318 Alpha virt. eigenvalues -- 0.97551 0.97939 0.98151 0.98782 0.99454 Alpha virt. eigenvalues -- 1.00018 1.01038 1.01598 1.02490 1.03381 Alpha virt. eigenvalues -- 1.05014 1.05176 1.07295 1.07572 1.08845 Alpha virt. eigenvalues -- 1.11153 1.14024 1.14720 1.15291 1.16259 Alpha virt. eigenvalues -- 1.16954 1.20585 1.21007 1.22961 1.25989 Alpha virt. eigenvalues -- 1.26353 1.28565 1.30641 1.31743 1.32084 Alpha virt. eigenvalues -- 1.34599 1.35215 1.37006 1.39422 1.39878 Alpha virt. eigenvalues -- 1.42460 1.43572 1.44663 1.45222 1.45421 Alpha virt. eigenvalues -- 1.47391 1.49561 1.51247 1.51871 1.53733 Alpha virt. eigenvalues -- 1.54776 1.55350 1.59095 1.59694 1.60273 Alpha virt. eigenvalues -- 1.62658 1.63929 1.64165 1.66095 1.66799 Alpha virt. eigenvalues -- 1.68152 1.70910 1.71545 1.72009 1.72612 Alpha virt. eigenvalues -- 1.73538 1.75669 1.76061 1.77040 1.77334 Alpha virt. eigenvalues -- 1.78480 1.80450 1.80762 1.81975 1.82501 Alpha virt. eigenvalues -- 1.82960 1.83832 1.85039 1.85630 1.86165 Alpha virt. eigenvalues -- 1.86668 1.87204 1.88557 1.88597 1.88870 Alpha virt. eigenvalues -- 1.89281 1.91201 1.91971 1.93238 1.93949 Alpha virt. eigenvalues -- 1.94291 1.96246 1.96894 1.97429 1.97879 Alpha virt. eigenvalues -- 1.98669 1.99639 2.00051 2.02035 2.02751 Alpha virt. eigenvalues -- 2.03446 2.03979 2.04556 2.05362 2.05680 Alpha virt. eigenvalues -- 2.06565 2.06859 2.07156 2.08285 2.08344 Alpha virt. eigenvalues -- 2.09159 2.09813 2.10468 2.11333 2.11842 Alpha virt. eigenvalues -- 2.12292 2.12739 2.13756 2.14934 2.15810 Alpha virt. eigenvalues -- 2.16353 2.17584 2.18183 2.19198 2.21511 Alpha virt. eigenvalues -- 2.21806 2.22801 2.23978 2.25172 2.26107 Alpha virt. eigenvalues -- 2.26604 2.27906 2.28486 2.29157 2.29539 Alpha virt. eigenvalues -- 2.30103 2.30624 2.31986 2.33432 2.34099 Alpha virt. eigenvalues -- 2.34272 2.35772 2.36437 2.37540 2.38742 Alpha virt. eigenvalues -- 2.39200 2.40868 2.41423 2.42689 2.43169 Alpha virt. eigenvalues -- 2.44448 2.46213 2.46549 2.47219 2.47835 Alpha virt. eigenvalues -- 2.48280 2.49170 2.50118 2.50391 2.52546 Alpha virt. eigenvalues -- 2.52977 2.54460 2.55676 2.56438 2.57684 Alpha virt. eigenvalues -- 2.58856 2.59640 2.60108 2.61309 2.62343 Alpha virt. eigenvalues -- 2.63108 2.63803 2.65041 2.65688 2.67343 Alpha virt. eigenvalues -- 2.67538 2.69828 2.70574 2.71494 2.72390 Alpha virt. eigenvalues -- 2.72710 2.73867 2.74817 2.75438 2.75693 Alpha virt. eigenvalues -- 2.76564 2.77050 2.77587 2.78484 2.79112 Alpha virt. eigenvalues -- 2.79753 2.80744 2.81035 2.82048 2.83003 Alpha virt. eigenvalues -- 2.83925 2.84566 2.84982 2.85997 2.86710 Alpha virt. eigenvalues -- 2.87109 2.88202 2.89213 2.89709 2.92078 Alpha virt. eigenvalues -- 2.95014 2.95805 2.99221 3.00553 3.01715 Alpha virt. eigenvalues -- 3.03104 3.03447 3.06644 3.08657 3.11210 Alpha virt. eigenvalues -- 3.16023 3.17385 3.17953 3.20534 3.22047 Alpha virt. eigenvalues -- 3.23633 3.26524 3.28002 3.29657 3.32575 Alpha virt. eigenvalues -- 3.33634 3.33946 3.36540 3.38552 3.39626 Alpha virt. eigenvalues -- 3.40672 3.41304 3.41719 3.43077 3.44168 Alpha virt. eigenvalues -- 3.45429 3.45961 3.46655 3.48165 3.49670 Alpha virt. eigenvalues -- 3.50192 3.51142 3.52796 3.54601 3.56310 Alpha virt. eigenvalues -- 3.94638 4.01858 4.15196 4.23495 4.29330 Alpha virt. eigenvalues -- 4.35309 4.36900 4.42616 4.46785 4.48299 Alpha virt. eigenvalues -- 4.53891 4.55682 4.56650 4.58136 4.62668 Alpha virt. eigenvalues -- 4.65987 4.69167 4.72450 4.79248 4.82811 Alpha virt. eigenvalues -- 4.87778 4.91006 4.96045 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.036250 2 C -0.312898 3 C -0.153392 4 C -0.200471 5 C -0.198164 6 C 0.006643 7 H 0.111397 8 C -0.207121 9 S 0.094064 10 C -0.329960 11 H 0.110808 12 H 0.112393 13 H 0.104373 14 H 0.101447 15 H 0.093903 16 H 0.128331 17 C -0.343412 18 C 0.443858 19 O -0.494085 20 C -0.241571 21 H 0.120190 22 H 0.113720 23 H 0.081344 24 C -0.062660 25 H 0.125043 26 H 0.104141 27 C -0.186762 28 H 0.083697 29 C 0.021452 30 C -0.315846 31 C -0.330363 32 H 0.106649 33 H 0.104263 34 H 0.089375 35 C -0.218374 36 H 0.103210 37 C 0.113702 38 H 0.118557 39 C -0.178315 40 H 0.105142 41 H 0.099203 42 H 0.104937 43 H 0.102127 44 H 0.103284 45 C -0.340593 46 S 0.105710 47 H 0.150550 48 H 0.151318 49 H 0.151058 50 H 0.152016 51 H 0.108763 52 H 0.109758 53 H 0.113810 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075146 2 C -0.312898 3 C 0.069809 4 C 0.005348 5 C 0.024070 6 C 0.006643 8 C 0.026789 9 S 0.094064 10 C -0.028091 17 C -0.011081 18 C 0.443858 19 O -0.494085 20 C -0.012387 24 C 0.021037 27 C 0.006877 29 C 0.021452 30 C -0.004851 31 C -0.020016 35 C 0.003393 37 C 0.113702 39 C -0.096971 45 C -0.037520 46 S 0.105710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8157.5692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4227 Y= 0.4194 Z= -1.7543 Tot= 1.8526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.9777 YY= -145.1905 ZZ= -164.1496 XY= 7.9088 XZ= -3.4399 YZ= -4.8574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4616 YY= 5.2488 ZZ= -13.7103 XY= 7.9088 XZ= -3.4399 YZ= -4.8574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7122 YYY= -1.5733 ZZZ= -1.0196 XYY= -25.1787 XXY= -31.7444 XXZ= 17.0871 XZZ= 8.6626 YZZ= -1.0944 YYZ= 12.8990 XYZ= 9.7805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7280.4093 YYYY= -2105.9810 ZZZZ= -1455.6811 XXXY= 196.1744 XXXZ= -39.4467 YYYX= 82.4283 YYYZ= -5.6846 ZZZX= -26.5867 ZZZY= -11.6301 XXYY= -1499.1125 XXZZ= -1546.7896 YYZZ= -586.4178 XXYZ= -35.5093 YYXZ= -0.9864 ZZXY= 6.8153 N-N= 2.537160984627D+03 E-N=-8.949050919754D+03 KE= 1.640455245885D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.026236557 -0.021293518 0.015466449 2 6 0.007344408 0.006940895 0.013365105 3 6 0.006794067 -0.012073781 0.015840161 4 6 0.017363398 0.004147439 0.009298172 5 6 0.019458928 0.009160596 -0.014255072 6 6 0.011927916 0.008843870 0.014735630 7 1 0.006342771 0.004848723 -0.008745090 8 6 -0.008631896 -0.002698986 -0.012632935 9 16 -0.009544903 -0.010189584 0.000668806 10 6 0.008662778 -0.011911508 -0.012623134 11 1 0.001599655 0.001620905 -0.013385399 12 1 -0.011508159 0.009344744 0.000302270 13 1 -0.012008172 0.003384395 0.004651971 14 1 -0.002675244 -0.003079689 -0.011845341 15 1 -0.007228779 -0.008758473 -0.003406873 16 1 -0.010182185 0.000541138 0.009264804 17 6 -0.006053447 -0.002594861 0.014957560 18 6 -0.015832090 -0.001735565 0.002308527 19 8 0.009134081 0.003201420 -0.018581602 20 6 0.011202130 0.015318762 0.022748175 21 1 -0.004478987 0.000220846 0.009870841 22 1 0.014369755 0.003904000 0.004213341 23 1 0.000982942 0.002022237 -0.007812188 24 6 -0.001312325 0.026179328 -0.001385464 25 1 -0.008248696 -0.008019571 -0.001464400 26 1 -0.001231799 -0.002046570 -0.010395548 27 6 0.001967150 0.022229843 -0.014154750 28 1 0.007029361 -0.010235746 -0.002095242 29 6 -0.002197540 -0.004996201 0.004535279 30 6 -0.011950295 0.012328851 -0.006136153 31 6 -0.000709970 -0.004770709 0.011118250 32 1 0.009769780 0.006931970 0.001086286 33 1 -0.009067841 -0.007731011 0.006323576 34 1 0.006141256 -0.007789470 0.006755124 35 6 -0.002917153 -0.005907727 -0.012685889 36 1 0.008344784 -0.000031855 0.005060183 37 6 -0.005677917 -0.022034982 0.003694871 38 1 -0.007168368 0.003567511 0.009628693 39 6 0.007188017 0.002827457 0.000351561 40 1 0.003052746 -0.003738933 0.009651291 41 1 0.002079728 -0.009230020 -0.004458356 42 1 0.008043983 0.007560700 -0.002179338 43 1 0.000827199 -0.008551506 -0.007450359 44 1 -0.006832909 0.002907658 -0.006595177 45 6 -0.010969181 -0.009652708 -0.013339584 46 16 0.010038556 0.003588912 -0.015555937 47 1 -0.011867429 0.005301085 -0.002177638 48 1 0.003023126 0.009955288 0.008715881 49 1 -0.001738980 0.006302285 0.011818422 50 1 0.012101776 -0.004033797 0.003766685 51 1 -0.005546620 -0.007963703 -0.006389600 52 1 -0.002846171 0.007337227 -0.008000719 53 1 0.009873319 0.000552386 -0.002446125 ------------------------------------------------------------------- Cartesian Forces: Max 0.026236557 RMS 0.009434552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020522025 RMS 0.004433204 Search for a local minimum. Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00235 0.00242 0.00251 Eigenvalues --- 0.00318 0.00359 0.00370 0.00518 0.00590 Eigenvalues --- 0.00715 0.00898 0.01207 0.01401 0.01590 Eigenvalues --- 0.01737 0.01904 0.02265 0.02660 0.02712 Eigenvalues --- 0.03208 0.03337 0.03468 0.03635 0.03871 Eigenvalues --- 0.03938 0.04102 0.04365 0.04441 0.04656 Eigenvalues --- 0.04732 0.04808 0.04871 0.04921 0.04980 Eigenvalues --- 0.05036 0.05037 0.05109 0.05118 0.05208 Eigenvalues --- 0.05320 0.05386 0.05426 0.05436 0.05545 Eigenvalues --- 0.05639 0.05852 0.05888 0.06081 0.06330 Eigenvalues --- 0.06466 0.06752 0.06934 0.06966 0.07489 Eigenvalues --- 0.07899 0.08410 0.08498 0.08531 0.08710 Eigenvalues --- 0.08841 0.08955 0.09117 0.09369 0.09667 Eigenvalues --- 0.09975 0.10223 0.10389 0.10597 0.10626 Eigenvalues --- 0.10725 0.11094 0.11606 0.12042 0.12220 Eigenvalues --- 0.12843 0.13983 0.14624 0.15611 0.15866 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17663 Eigenvalues --- 0.18871 0.19224 0.19803 0.20303 0.20863 Eigenvalues --- 0.22049 0.22273 0.23535 0.23779 0.24430 Eigenvalues --- 0.24711 0.24833 0.24940 0.25051 0.25990 Eigenvalues --- 0.26323 0.26750 0.26790 0.26994 0.27024 Eigenvalues --- 0.27145 0.27714 0.27892 0.27986 0.28085 Eigenvalues --- 0.28167 0.28556 0.28819 0.29203 0.29923 Eigenvalues --- 0.31242 0.31285 0.31729 0.31765 0.31780 Eigenvalues --- 0.31836 0.31926 0.31933 0.31939 0.32022 Eigenvalues --- 0.32034 0.32104 0.32145 0.32154 0.32177 Eigenvalues --- 0.32186 0.32197 0.32221 0.32222 0.32226 Eigenvalues --- 0.32295 0.32297 0.32349 0.32522 0.32634 Eigenvalues --- 0.32707 0.32767 0.32828 0.32849 0.32987 Eigenvalues --- 0.33544 0.54576 0.98983 RFO step: Lambda=-2.73587916D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04113156 RMS(Int)= 0.00069010 Iteration 2 RMS(Cart)= 0.00104193 RMS(Int)= 0.00021015 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00021015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94379 0.00506 0.00000 0.01940 0.01944 2.96322 R2 2.97924 0.01219 0.00000 0.04016 0.04021 3.01945 R3 2.12172 -0.01176 0.00000 -0.03455 -0.03455 2.08717 R4 2.93778 -0.00297 0.00000 -0.00821 -0.00815 2.92962 R5 2.91805 0.00052 0.00000 0.00123 0.00117 2.91922 R6 3.48518 0.01230 0.00000 0.04853 0.04859 3.53378 R7 3.45968 0.01705 0.00000 0.06501 0.06508 3.52476 R8 2.90174 0.00601 0.00000 0.01845 0.01852 2.92026 R9 2.11248 -0.01264 0.00000 -0.03662 -0.03662 2.07586 R10 2.10980 -0.01422 0.00000 -0.04103 -0.04103 2.06878 R11 2.89772 0.00190 0.00000 0.00525 0.00533 2.90304 R12 2.11144 -0.01313 0.00000 -0.03798 -0.03798 2.07346 R13 2.10957 -0.01236 0.00000 -0.03566 -0.03566 2.07391 R14 2.93572 0.00189 0.00000 0.00453 0.00444 2.94017 R15 2.10967 -0.01151 0.00000 -0.03320 -0.03320 2.07647 R16 2.10303 -0.01162 0.00000 -0.03317 -0.03317 2.06986 R17 2.92375 -0.00131 0.00000 -0.00429 -0.00429 2.91947 R18 2.93401 0.00947 0.00000 0.02686 0.02686 2.96087 R19 2.09463 -0.01028 0.00000 -0.02894 -0.02894 2.06569 R20 2.10522 -0.01111 0.00000 -0.03181 -0.03181 2.07340 R21 2.84568 -0.00252 0.00000 -0.00282 -0.00290 2.84278 R22 3.43309 0.00373 0.00000 0.01287 0.01286 3.44596 R23 2.89575 -0.00364 0.00000 -0.01194 -0.01207 2.88368 R24 2.10804 -0.01317 0.00000 -0.03790 -0.03790 2.07014 R25 2.10580 -0.01236 0.00000 -0.03545 -0.03545 2.07035 R26 2.10307 -0.01138 0.00000 -0.03249 -0.03249 2.07058 R27 2.10210 -0.01088 0.00000 -0.03102 -0.03102 2.07108 R28 2.09698 -0.01012 0.00000 -0.02860 -0.02860 2.06838 R29 2.29049 0.02052 0.00000 0.02018 0.02018 2.31066 R30 2.91472 0.00382 0.00000 0.00686 0.00696 2.92168 R31 2.95288 -0.00148 0.00000 -0.00839 -0.00840 2.94448 R32 2.11342 -0.01124 0.00000 -0.03261 -0.03261 2.08081 R33 2.09317 -0.01007 0.00000 -0.02830 -0.02830 2.06487 R34 2.08107 -0.00803 0.00000 -0.02213 -0.02213 2.05894 R35 2.92127 0.00036 0.00000 0.00286 0.00288 2.92414 R36 2.11276 -0.01132 0.00000 -0.03281 -0.03281 2.07995 R37 2.94221 0.00863 0.00000 0.03077 0.03071 2.97292 R38 2.09899 -0.01236 0.00000 -0.03505 -0.03505 2.06395 R39 2.10655 -0.01171 0.00000 -0.03361 -0.03361 2.07293 R40 2.91592 0.00906 0.00000 0.03000 0.03010 2.94602 R41 2.91954 -0.00013 0.00000 -0.00042 -0.00042 2.91911 R42 2.90940 -0.00461 0.00000 -0.01475 -0.01475 2.89465 R43 2.85964 0.00829 0.00000 0.02767 0.02748 2.88712 R44 2.10485 -0.01171 0.00000 -0.03353 -0.03353 2.07132 R45 2.09569 -0.01032 0.00000 -0.02913 -0.02913 2.06656 R46 2.10441 -0.01039 0.00000 -0.02973 -0.02973 2.07468 R47 2.10439 -0.01121 0.00000 -0.03205 -0.03205 2.07233 R48 2.10433 -0.01107 0.00000 -0.03166 -0.03166 2.07267 R49 2.09075 -0.00962 0.00000 -0.02694 -0.02694 2.06381 R50 2.10505 -0.00973 0.00000 -0.02785 -0.02785 2.07720 R51 2.86224 0.00143 0.00000 0.00293 0.00296 2.86520 R52 2.09354 -0.01171 0.00000 -0.03294 -0.03294 2.06061 R53 2.53484 -0.00246 0.00000 -0.00158 -0.00159 2.53325 R54 3.43200 0.00462 0.00000 0.01649 0.01647 3.44847 R55 2.10562 -0.01234 0.00000 -0.03538 -0.03538 2.07025 R56 2.10782 -0.01330 0.00000 -0.03824 -0.03824 2.06958 A1 2.01921 -0.00166 0.00000 -0.01548 -0.01558 2.00362 A2 1.77976 0.00012 0.00000 0.00743 0.00743 1.78720 A3 1.98134 0.00146 0.00000 0.00376 0.00322 1.98455 A4 1.80476 0.00114 0.00000 0.00904 0.00912 1.81387 A5 2.03861 -0.00171 0.00000 -0.01575 -0.01597 2.02264 A6 1.78993 0.00147 0.00000 0.02253 0.02261 1.81254 A7 1.90820 -0.00076 0.00000 -0.00544 -0.00549 1.90272 A8 1.91995 -0.00281 0.00000 -0.02031 -0.02016 1.89980 A9 1.96212 0.00438 0.00000 0.02722 0.02717 1.98930 A10 1.85163 0.00406 0.00000 0.02107 0.02108 1.87271 A11 1.92027 -0.00215 0.00000 -0.00551 -0.00553 1.91474 A12 1.89841 -0.00276 0.00000 -0.01756 -0.01742 1.88099 A13 2.00543 0.00038 0.00000 -0.00391 -0.00406 2.00137 A14 1.88728 -0.00198 0.00000 -0.02043 -0.02044 1.86684 A15 1.93931 -0.00410 0.00000 -0.02931 -0.02922 1.91009 A16 1.87338 0.00287 0.00000 0.03320 0.03320 1.90658 A17 1.90981 0.00251 0.00000 0.01736 0.01711 1.92692 A18 1.83993 0.00052 0.00000 0.00560 0.00467 1.84460 A19 1.98000 0.00055 0.00000 -0.00452 -0.00461 1.97540 A20 1.91473 0.00060 0.00000 0.01041 0.01046 1.92519 A21 1.91363 -0.00097 0.00000 -0.00883 -0.00882 1.90481 A22 1.89578 -0.00073 0.00000 -0.00902 -0.00901 1.88676 A23 1.91982 0.00018 0.00000 0.00882 0.00888 1.92870 A24 1.83413 0.00036 0.00000 0.00387 0.00389 1.83802 A25 2.01200 -0.00070 0.00000 -0.00463 -0.00478 2.00722 A26 1.90523 0.00019 0.00000 0.00325 0.00307 1.90831 A27 1.86660 0.00532 0.00000 0.04080 0.04080 1.90740 A28 1.92018 -0.00145 0.00000 -0.01563 -0.01561 1.90456 A29 1.93633 -0.00430 0.00000 -0.03709 -0.03701 1.89932 A30 1.81222 0.00132 0.00000 0.01707 0.01633 1.82855 A31 1.94402 -0.00026 0.00000 -0.00181 -0.00178 1.94224 A32 1.91748 -0.00310 0.00000 -0.01758 -0.01754 1.89995 A33 1.97759 0.00233 0.00000 0.00395 0.00381 1.98139 A34 1.84599 0.00379 0.00000 0.02980 0.02977 1.87577 A35 1.82211 -0.00342 0.00000 -0.02124 -0.02116 1.80095 A36 1.95054 0.00083 0.00000 0.00902 0.00907 1.95961 A37 1.92586 0.00208 0.00000 0.00758 0.00746 1.93332 A38 1.95295 -0.00739 0.00000 -0.05896 -0.05873 1.89422 A39 1.90457 -0.00156 0.00000 -0.00514 -0.00531 1.89926 A40 1.85045 0.00133 0.00000 0.01368 0.01337 1.86382 A41 1.97215 -0.00244 0.00000 -0.02060 -0.02069 1.95146 A42 1.85713 0.00796 0.00000 0.06346 0.06376 1.92089 A43 1.69048 -0.00025 0.00000 0.00590 0.00581 1.69629 A44 1.85482 0.00307 0.00000 0.01264 0.01255 1.86737 A45 1.92953 -0.00099 0.00000 -0.00539 -0.00542 1.92411 A46 1.94074 -0.00410 0.00000 -0.03147 -0.03143 1.90931 A47 1.92855 -0.00124 0.00000 -0.00164 -0.00166 1.92689 A48 1.93611 0.00209 0.00000 0.01478 0.01489 1.95099 A49 1.87498 0.00109 0.00000 0.01065 0.01046 1.88544 A50 1.96292 -0.00219 0.00000 -0.01313 -0.01319 1.94973 A51 1.95129 -0.00319 0.00000 -0.01555 -0.01558 1.93571 A52 1.95905 0.00065 0.00000 0.00342 0.00343 1.96248 A53 1.84869 0.00291 0.00000 0.01559 0.01550 1.86419 A54 1.89119 0.00040 0.00000 -0.00047 -0.00048 1.89070 A55 1.84329 0.00184 0.00000 0.01254 0.01257 1.85586 A56 2.03233 0.00346 0.00000 0.01359 0.01221 2.04454 A57 2.19016 -0.00503 0.00000 -0.02623 -0.02772 2.16245 A58 2.05847 0.00133 0.00000 0.00660 0.00526 2.06373 A59 2.10739 -0.00407 0.00000 -0.03449 -0.03511 2.07227 A60 1.80499 0.00064 0.00000 0.00779 0.00772 1.81271 A61 1.95136 0.00179 0.00000 0.00571 0.00566 1.95702 A62 1.85305 0.00015 0.00000 -0.00133 -0.00124 1.85182 A63 1.91422 0.00075 0.00000 0.00613 0.00605 1.92028 A64 1.80056 0.00150 0.00000 0.02593 0.02578 1.82633 A65 1.94228 0.00262 0.00000 0.00427 0.00401 1.94629 A66 1.88877 -0.00249 0.00000 -0.02220 -0.02183 1.86694 A67 2.00939 -0.00295 0.00000 -0.02252 -0.02275 1.98664 A68 1.92825 0.00131 0.00000 0.01937 0.01926 1.94751 A69 1.79634 -0.00186 0.00000 -0.01078 -0.01091 1.78543 A70 1.89728 0.00368 0.00000 0.03543 0.03533 1.93260 A71 1.97665 -0.00055 0.00000 -0.01445 -0.01468 1.96197 A72 1.92817 -0.00041 0.00000 -0.00388 -0.00393 1.92424 A73 1.81105 -0.00082 0.00000 0.00157 0.00148 1.81253 A74 1.82538 0.00179 0.00000 0.02408 0.02421 1.84959 A75 1.99636 -0.00130 0.00000 -0.02100 -0.02121 1.97515 A76 1.92872 0.00130 0.00000 0.01366 0.01374 1.94246 A77 1.99822 -0.00594 0.00000 -0.04421 -0.04419 1.95403 A78 1.98324 0.00049 0.00000 0.00625 0.00645 1.98969 A79 1.62180 0.00449 0.00000 0.03541 0.03548 1.65728 A80 1.84503 0.00382 0.00000 0.01267 0.01244 1.85747 A81 1.95316 0.00134 0.00000 0.01442 0.01512 1.96828 A82 2.06421 -0.00503 0.00000 -0.02773 -0.02792 2.03629 A83 1.92742 -0.00234 0.00000 -0.01408 -0.01415 1.91328 A84 2.01198 -0.00370 0.00000 -0.01824 -0.01828 1.99369 A85 1.93419 0.00081 0.00000 0.00448 0.00450 1.93869 A86 1.84930 0.00334 0.00000 0.01771 0.01759 1.86689 A87 1.88113 0.00025 0.00000 -0.00161 -0.00162 1.87951 A88 1.85315 0.00206 0.00000 0.01382 0.01386 1.86701 A89 1.94212 -0.00017 0.00000 -0.00258 -0.00262 1.93951 A90 1.92840 -0.00225 0.00000 -0.01208 -0.01212 1.91628 A91 1.99948 -0.00220 0.00000 -0.01000 -0.01002 1.98946 A92 1.87536 0.00063 0.00000 -0.00008 -0.00014 1.87522 A93 1.86334 0.00137 0.00000 0.00750 0.00749 1.87083 A94 1.84849 0.00301 0.00000 0.01919 0.01917 1.86766 A95 1.94282 -0.00178 0.00000 -0.00353 -0.00370 1.93912 A96 1.77820 0.00507 0.00000 0.02757 0.02767 1.80587 A97 1.96933 0.00004 0.00000 0.00097 0.00114 1.97047 A98 1.90479 -0.00023 0.00000 0.00595 0.00580 1.91059 A99 1.85296 0.00141 0.00000 0.00616 0.00612 1.85908 A100 2.01687 -0.00464 0.00000 -0.03699 -0.03704 1.97983 A101 1.88380 -0.00616 0.00000 -0.02694 -0.02714 1.85666 A102 2.13144 0.00350 0.00000 0.01720 0.01688 2.14832 A103 2.22809 0.00213 0.00000 -0.00020 -0.00034 2.22775 A104 1.99158 -0.00124 0.00000 -0.00548 -0.00531 1.98627 A105 2.20084 0.00440 0.00000 0.01963 0.01922 2.22006 A106 2.07262 -0.00321 0.00000 -0.01417 -0.01396 2.05866 A107 1.85555 0.00352 0.00000 0.01454 0.01444 1.86999 A108 1.93681 0.00196 0.00000 0.01346 0.01358 1.95040 A109 1.92831 -0.00147 0.00000 -0.00230 -0.00231 1.92600 A110 1.94049 -0.00413 0.00000 -0.03100 -0.03097 1.90952 A111 1.93007 -0.00112 0.00000 -0.00562 -0.00565 1.92442 A112 1.87354 0.00116 0.00000 0.01046 0.01029 1.88383 A113 1.70087 -0.00169 0.00000 0.00172 0.00162 1.70249 D1 0.77068 0.00010 0.00000 0.01118 0.01105 0.78173 D2 2.79742 0.00296 0.00000 0.02190 0.02189 2.81931 D3 -1.36733 0.00041 0.00000 0.00361 0.00347 -1.36386 D4 -1.17376 -0.00063 0.00000 0.00245 0.00240 -1.17136 D5 0.85298 0.00223 0.00000 0.01318 0.01324 0.86622 D6 2.97141 -0.00032 0.00000 -0.00511 -0.00518 2.96623 D7 -3.08580 -0.00295 0.00000 -0.02899 -0.02917 -3.11497 D8 -1.05906 -0.00008 0.00000 -0.01826 -0.01833 -1.07739 D9 1.05937 -0.00263 0.00000 -0.03655 -0.03675 1.02262 D10 0.11805 0.00142 0.00000 0.01082 0.01090 0.12894 D11 -1.92149 -0.00117 0.00000 -0.01386 -0.01372 -1.93520 D12 2.16627 -0.00157 0.00000 -0.01489 -0.01472 2.15155 D13 2.04781 0.00153 0.00000 0.01840 0.01834 2.06615 D14 0.00828 -0.00106 0.00000 -0.00628 -0.00627 0.00201 D15 -2.18715 -0.00146 0.00000 -0.00731 -0.00728 -2.19443 D16 -2.28473 0.00325 0.00000 0.04423 0.04403 -2.24070 D17 1.95893 0.00066 0.00000 0.01955 0.01942 1.97835 D18 -0.23650 0.00026 0.00000 0.01852 0.01841 -0.21809 D19 -1.14006 0.00049 0.00000 0.00676 0.00678 -1.13328 D20 0.91584 -0.00116 0.00000 -0.00843 -0.00824 0.90760 D21 2.96636 0.00324 0.00000 0.03121 0.03150 2.99786 D22 1.27827 -0.00254 0.00000 -0.03364 -0.03361 1.24465 D23 -2.94902 -0.00419 0.00000 -0.04883 -0.04863 -2.99765 D24 -0.89850 0.00021 0.00000 -0.00919 -0.00890 -0.90740 D25 -3.04582 -0.00100 0.00000 -0.01543 -0.01561 -3.06143 D26 -0.98992 -0.00265 0.00000 -0.03062 -0.03063 -1.02055 D27 1.06060 0.00175 0.00000 0.00902 0.00911 1.06971 D28 -0.99816 -0.00230 0.00000 -0.03043 -0.03038 -1.02854 D29 1.09362 0.00018 0.00000 -0.00533 -0.00546 1.08816 D30 3.10492 -0.00258 0.00000 -0.02643 -0.02632 3.07860 D31 -3.06794 -0.00084 0.00000 -0.01537 -0.01535 -3.08329 D32 -0.97615 0.00164 0.00000 0.00973 0.00956 -0.96659 D33 1.03514 -0.00112 0.00000 -0.01136 -0.01130 1.02385 D34 1.16469 0.00125 0.00000 -0.00358 -0.00363 1.16105 D35 -3.02672 0.00373 0.00000 0.02152 0.02128 -3.00544 D36 -1.01542 0.00097 0.00000 0.00042 0.00042 -1.01500 D37 2.39732 0.00079 0.00000 0.00723 0.00765 2.40497 D38 -1.82387 0.00072 0.00000 0.00214 0.00231 -1.82156 D39 0.24123 -0.00101 0.00000 -0.00189 -0.00190 0.23933 D40 -1.92601 0.00122 0.00000 0.00890 0.00912 -1.91689 D41 2.22599 0.00072 0.00000 0.00106 0.00129 2.22727 D42 0.20469 -0.00139 0.00000 -0.01117 -0.01105 0.19364 D43 0.28251 0.00209 0.00000 0.01789 0.01785 0.30037 D44 -1.84101 0.00222 0.00000 0.02503 0.02505 -1.81596 D45 2.43638 0.00199 0.00000 0.01950 0.01952 2.45589 D46 -1.81695 0.00230 0.00000 0.02243 0.02254 -1.79441 D47 2.34271 0.00243 0.00000 0.02956 0.02973 2.37244 D48 0.33691 0.00220 0.00000 0.02403 0.02420 0.36112 D49 2.47798 -0.00106 0.00000 -0.01018 -0.01046 2.46751 D50 0.35446 -0.00093 0.00000 -0.00304 -0.00327 0.35118 D51 -1.65134 -0.00116 0.00000 -0.00857 -0.00880 -1.66014 D52 0.67326 0.00051 0.00000 0.00805 0.00797 0.68123 D53 2.84434 -0.00178 0.00000 -0.01360 -0.01380 2.83054 D54 -1.48850 0.00248 0.00000 0.02789 0.02803 -1.46047 D55 2.80733 0.00112 0.00000 0.01180 0.01175 2.81908 D56 -1.30478 -0.00118 0.00000 -0.00985 -0.01001 -1.31479 D57 0.64557 0.00308 0.00000 0.03164 0.03181 0.67738 D58 -1.47720 0.00124 0.00000 0.01615 0.01610 -1.46110 D59 0.69387 -0.00105 0.00000 -0.00550 -0.00566 0.68821 D60 2.64422 0.00321 0.00000 0.03599 0.03617 2.68038 D61 -0.87263 -0.00120 0.00000 -0.02119 -0.02117 -0.89380 D62 1.20996 -0.00276 0.00000 -0.02523 -0.02512 1.18484 D63 -3.01295 -0.00172 0.00000 -0.01160 -0.01171 -3.02466 D64 -3.03587 0.00025 0.00000 -0.00931 -0.00924 -3.04511 D65 -0.95328 -0.00131 0.00000 -0.01335 -0.01318 -0.96646 D66 1.10699 -0.00027 0.00000 0.00028 0.00022 1.10722 D67 1.25198 0.00196 0.00000 0.00034 0.00024 1.25222 D68 -2.94862 0.00039 0.00000 -0.00369 -0.00370 -2.95231 D69 -0.88834 0.00144 0.00000 0.00994 0.00971 -0.87864 D70 3.10438 -0.00012 0.00000 0.00595 0.00596 3.11034 D71 1.02707 -0.00012 0.00000 0.00578 0.00573 1.03280 D72 -1.04071 -0.00074 0.00000 -0.00192 -0.00192 -1.04264 D73 1.00437 -0.00036 0.00000 0.00018 0.00041 1.00479 D74 -1.07295 -0.00036 0.00000 0.00001 0.00019 -1.07276 D75 -3.14073 -0.00097 0.00000 -0.00769 -0.00747 3.13499 D76 -0.96805 0.00117 0.00000 0.00440 0.00422 -0.96383 D77 -3.04537 0.00117 0.00000 0.00423 0.00399 -3.04138 D78 1.17004 0.00055 0.00000 -0.00347 -0.00366 1.16637 D79 -1.13846 -0.00076 0.00000 -0.04943 -0.04951 -1.18798 D80 2.07660 0.00295 0.00000 0.04958 0.04947 2.12607 D81 0.97978 -0.00203 0.00000 -0.06346 -0.06341 0.91637 D82 -2.08835 0.00168 0.00000 0.03555 0.03557 -2.05278 D83 2.96705 0.00091 0.00000 -0.03616 -0.03621 2.93084 D84 -0.10107 0.00462 0.00000 0.06284 0.06277 -0.03831 D85 -0.89025 0.00072 0.00000 -0.00122 -0.00111 -0.89136 D86 2.04379 -0.00004 0.00000 -0.00338 -0.00343 2.04035 D87 -3.03968 0.00087 0.00000 0.00703 0.00715 -3.03253 D88 -0.10564 0.00012 0.00000 0.00487 0.00483 -0.10081 D89 1.21986 -0.00434 0.00000 -0.03757 -0.03761 1.18225 D90 -2.12929 -0.00509 0.00000 -0.03973 -0.03994 -2.16922 D91 -0.70959 0.00101 0.00000 0.00808 0.00811 -0.70148 D92 1.38371 0.00082 0.00000 0.01072 0.01062 1.39433 D93 -2.81831 -0.00111 0.00000 0.00018 0.00038 -2.81793 D94 0.92390 0.00027 0.00000 -0.01109 -0.01122 0.91268 D95 3.03616 -0.00143 0.00000 -0.03197 -0.03204 3.00412 D96 -1.17098 0.00031 0.00000 -0.01180 -0.01183 -1.18281 D97 -1.17003 0.00031 0.00000 -0.01129 -0.01131 -1.18135 D98 0.94223 -0.00139 0.00000 -0.03216 -0.03213 0.91009 D99 3.01827 0.00035 0.00000 -0.01200 -0.01192 3.00635 D100 3.03561 -0.00159 0.00000 -0.03298 -0.03306 3.00255 D101 -1.13532 -0.00330 0.00000 -0.05386 -0.05388 -1.18920 D102 0.94073 -0.00155 0.00000 -0.03369 -0.03367 0.90706 D103 -2.18452 -0.00168 0.00000 -0.05183 -0.05151 -2.23602 D104 2.03283 0.00002 0.00000 -0.03594 -0.03563 1.99720 D105 0.10700 -0.00275 0.00000 -0.07206 -0.07189 0.03511 D106 1.03154 0.00201 0.00000 0.04828 0.04824 1.07978 D107 -1.03430 0.00371 0.00000 0.06417 0.06412 -0.97018 D108 -2.96013 0.00094 0.00000 0.02805 0.02786 -2.93227 D109 -0.74944 0.00250 0.00000 0.01583 0.01574 -0.73370 D110 -2.87125 0.00089 0.00000 0.00374 0.00379 -2.86746 D111 1.28569 0.00001 0.00000 -0.01012 -0.01035 1.27534 D112 1.29218 0.00092 0.00000 0.00339 0.00341 1.29560 D113 -0.82962 -0.00070 0.00000 -0.00870 -0.00854 -0.83816 D114 -2.95586 -0.00158 0.00000 -0.02257 -0.02268 -2.97855 D115 -3.05672 0.00305 0.00000 0.03533 0.03536 -3.02136 D116 1.10466 0.00143 0.00000 0.02324 0.02341 1.12807 D117 -1.02158 0.00055 0.00000 0.00938 0.00927 -1.01231 D118 -0.64649 0.00094 0.00000 0.02094 0.02071 -0.62578 D119 -2.68747 -0.00069 0.00000 0.00239 0.00221 -2.68525 D120 1.52825 -0.00156 0.00000 -0.01261 -0.01280 1.51545 D121 1.45215 0.00040 0.00000 0.00875 0.00873 1.46088 D122 -0.58883 -0.00123 0.00000 -0.00980 -0.00976 -0.59859 D123 -2.65629 -0.00210 0.00000 -0.02480 -0.02478 -2.68107 D124 -2.80804 0.00423 0.00000 0.05239 0.05245 -2.75559 D125 1.43417 0.00260 0.00000 0.03384 0.03396 1.46813 D126 -0.63329 0.00172 0.00000 0.01884 0.01894 -0.61435 D127 3.04575 -0.00165 0.00000 -0.02099 -0.02087 3.02487 D128 0.92327 -0.00250 0.00000 -0.00809 -0.00814 0.91512 D129 -1.21795 0.00060 0.00000 0.00192 0.00157 -1.21638 D130 -1.12097 -0.00133 0.00000 -0.03559 -0.03533 -1.15630 D131 3.03974 -0.00218 0.00000 -0.02269 -0.02260 3.01713 D132 0.89851 0.00093 0.00000 -0.01268 -0.01289 0.88563 D133 0.92410 0.00082 0.00000 -0.00357 -0.00316 0.92095 D134 -1.19838 -0.00003 0.00000 0.00933 0.00957 -1.18880 D135 2.94359 0.00308 0.00000 0.01934 0.01929 2.96288 D136 2.10528 0.00127 0.00000 0.02173 0.02171 2.12699 D137 0.07698 -0.00044 0.00000 0.00151 0.00146 0.07844 D138 -2.09664 0.00185 0.00000 0.02782 0.02774 -2.06889 D139 -2.01595 -0.00078 0.00000 -0.00782 -0.00772 -2.02367 D140 2.23894 -0.00249 0.00000 -0.02804 -0.02798 2.21096 D141 0.06532 -0.00020 0.00000 -0.00173 -0.00169 0.06363 D142 0.03820 0.00157 0.00000 0.01883 0.01881 0.05701 D143 -1.99010 -0.00013 0.00000 -0.00139 -0.00145 -1.99155 D144 2.11947 0.00216 0.00000 0.02491 0.02483 2.14430 D145 3.01335 0.00155 0.00000 0.02095 0.02075 3.03411 D146 0.91852 0.00156 0.00000 0.02127 0.02100 0.93953 D147 -1.18656 0.00088 0.00000 0.01272 0.01250 -1.17406 D148 -1.07327 0.00109 0.00000 0.00881 0.00890 -1.06437 D149 3.11508 0.00110 0.00000 0.00914 0.00915 3.12423 D150 1.01000 0.00042 0.00000 0.00058 0.00065 1.01065 D151 1.19652 -0.00154 0.00000 -0.00708 -0.00688 1.18964 D152 -0.89831 -0.00154 0.00000 -0.00676 -0.00663 -0.90494 D153 -3.00340 -0.00221 0.00000 -0.01531 -0.01513 -3.01853 D154 -3.05690 -0.00281 0.00000 -0.03032 -0.03022 -3.08712 D155 1.14449 -0.00202 0.00000 -0.02062 -0.02055 1.12394 D156 -0.94132 -0.00275 0.00000 -0.02972 -0.02964 -0.97096 D157 1.02055 0.00161 0.00000 0.01263 0.01276 1.03332 D158 -1.06125 0.00240 0.00000 0.02233 0.02244 -1.03881 D159 3.13613 0.00167 0.00000 0.01323 0.01335 -3.13371 D160 -1.18301 0.00020 0.00000 0.00260 0.00241 -1.18060 D161 3.01838 0.00100 0.00000 0.01230 0.01208 3.03046 D162 0.93257 0.00026 0.00000 0.00320 0.00299 0.93556 D163 -0.88788 0.00164 0.00000 0.02564 0.02529 -0.86260 D164 1.97516 0.00003 0.00000 -0.00905 -0.00958 1.96558 D165 1.16983 -0.00244 0.00000 -0.00251 -0.00218 1.16766 D166 -2.25031 -0.00405 0.00000 -0.03720 -0.03705 -2.28735 D167 -2.96296 -0.00005 0.00000 0.00531 0.00547 -2.95749 D168 -0.09992 -0.00165 0.00000 -0.02938 -0.02940 -0.12932 D169 0.53299 -0.00133 0.00000 -0.02259 -0.02224 0.51075 D170 -2.31003 0.00022 0.00000 0.01137 0.01147 -2.29856 D171 -1.52281 -0.00176 0.00000 -0.03495 -0.03488 -1.55769 D172 1.91736 -0.00020 0.00000 -0.00099 -0.00116 1.91619 D173 2.67447 -0.00031 0.00000 -0.02260 -0.02259 2.65188 D174 -0.16855 0.00125 0.00000 0.01136 0.01112 -0.15742 D175 -2.66010 0.00191 0.00000 0.03343 0.03400 -2.62610 D176 0.26527 0.00139 0.00000 0.03235 0.03272 0.29799 D177 0.14471 -0.00133 0.00000 -0.01204 -0.01205 0.13266 D178 3.07008 -0.00185 0.00000 -0.01312 -0.01333 3.05675 D179 -0.68737 0.00142 0.00000 0.01466 0.01468 -0.67269 D180 -2.79727 -0.00079 0.00000 0.00694 0.00716 -2.79011 D181 1.40637 0.00115 0.00000 0.01754 0.01744 1.42380 Item Value Threshold Converged? Maximum Force 0.020522 0.000450 NO RMS Force 0.004433 0.000300 NO Maximum Displacement 0.202694 0.001800 NO RMS Displacement 0.041218 0.001200 NO Predicted change in Energy=-1.616388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869452 0.150164 -0.663336 2 6 0 -2.404155 0.137650 -0.341821 3 6 0 -2.995176 1.530411 -0.653701 4 6 0 -2.354135 2.694475 0.135018 5 6 0 -0.996804 2.329650 0.755132 6 6 0 -0.084774 1.438386 -0.136258 7 1 0 -0.858228 0.263107 -1.761972 8 6 0 -0.171188 -1.212985 -0.423227 9 16 0 -3.248180 -1.090273 -1.471736 10 6 0 -4.351540 -1.829347 -0.222097 11 1 0 -2.857659 1.703260 -1.729763 12 1 0 -4.077891 1.511067 -0.492989 13 1 0 -3.021508 3.020169 0.942762 14 1 0 -2.253318 3.564583 -0.526175 15 1 0 -0.456549 3.250335 1.015662 16 1 0 -1.160844 1.821980 1.711738 17 6 0 0.351288 2.288813 -1.350091 18 6 0 1.115492 1.095546 0.810715 19 8 0 0.844810 0.625935 1.906760 20 6 0 2.578177 1.513716 0.534913 21 1 0 -0.192782 -1.478175 0.637012 22 1 0 -0.732368 -1.990865 -0.955975 23 1 0 1.300920 -0.771389 -1.976008 24 6 0 3.690197 0.423209 0.580027 25 1 0 2.808816 2.218899 1.348536 26 1 0 2.671700 2.105881 -0.378622 27 6 0 3.488626 -0.543898 1.771030 28 1 0 4.654354 0.950122 0.645005 29 6 0 3.671870 -0.554499 -0.652333 30 6 0 4.885856 -1.509705 -0.649926 31 6 0 3.681172 0.154344 -2.010205 32 1 0 4.779044 -2.242759 -1.457791 33 1 0 3.095506 -0.038549 2.655885 34 1 0 4.449076 -0.978970 2.073597 35 6 0 2.525785 -1.633265 1.208357 36 1 0 2.975928 -2.633629 1.278296 37 6 0 2.371910 -1.249217 -0.250301 38 1 0 1.578584 -1.681219 1.746446 39 6 0 1.235143 -1.137648 -0.951982 40 1 0 5.011136 -2.073940 0.278434 41 1 0 5.821019 -0.960164 -0.819634 42 1 0 3.612103 -0.567148 -2.833176 43 1 0 4.620858 0.706133 -2.134730 44 1 0 2.869074 0.872639 -2.141656 45 6 0 -3.539695 -1.969939 1.062332 46 16 0 -2.806389 -0.336894 1.416608 47 1 0 -5.221266 -1.184461 -0.055502 48 1 0 -4.712416 -2.798738 -0.583144 49 1 0 -4.165846 -2.278709 1.906591 50 1 0 -2.751819 -2.719863 0.934766 51 1 0 0.868224 3.203581 -1.039382 52 1 0 -0.517199 2.600770 -1.941322 53 1 0 1.006388 1.738076 -2.032405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4401494 0.1577593 0.1470959 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2531.8487901625 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.79964451 A.U. after 11 cycles Convg = 0.7844D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.007951124 -0.007855701 0.003349250 2 6 0.002367230 0.006004643 0.006299849 3 6 0.002265622 -0.001695252 0.002870281 4 6 0.001964023 0.001271695 0.001084410 5 6 0.005690573 0.000521722 -0.004081093 6 6 0.004405899 0.003466938 0.004690458 7 1 0.002020238 0.001380467 -0.001453380 8 6 -0.003709999 0.001138537 -0.004317739 9 16 -0.002647286 -0.002568437 0.000435774 10 6 0.005162139 -0.001505089 -0.004999339 11 1 -0.000764966 0.001022183 -0.001667853 12 1 -0.001089419 0.000608894 -0.000596408 13 1 -0.001529611 0.000027669 -0.000339145 14 1 -0.001367104 -0.000778456 -0.001012718 15 1 -0.001260939 -0.000802804 0.000625780 16 1 -0.003237250 -0.001353818 0.001045323 17 6 -0.001731653 -0.001608515 0.002110901 18 6 -0.001593028 0.000363921 0.000357970 19 8 0.000620903 -0.000210185 -0.002139932 20 6 0.004770292 0.003850423 0.006452339 21 1 0.000066511 0.000982827 0.000999119 22 1 0.002968797 -0.000183419 0.001057401 23 1 -0.001164470 0.000182379 -0.000351321 24 6 -0.002628022 0.003642495 -0.002415218 25 1 -0.000867952 -0.001659240 -0.001500146 26 1 -0.001605856 -0.001929776 -0.002006907 27 6 -0.000713512 0.005043067 -0.003982545 28 1 0.000428611 -0.002194087 -0.000189013 29 6 0.001427833 -0.002307265 0.002766500 30 6 -0.002679070 0.003114228 -0.002660219 31 6 0.000478091 -0.000758525 0.002964741 32 1 0.000350127 0.000544363 0.000743687 33 1 -0.000046615 -0.003509189 0.001096235 34 1 -0.000140611 -0.001929547 0.001434212 35 6 -0.001745372 0.000047739 -0.003899480 36 1 0.001018970 0.000342271 0.000395169 37 6 -0.001497370 -0.000963640 0.001844140 38 1 0.000626649 0.000431357 0.001608401 39 6 0.004162799 0.000692301 -0.000951619 40 1 0.001060579 -0.001118524 0.000980608 41 1 0.000990635 -0.001355875 0.000140931 42 1 0.000274949 0.000731943 -0.000541217 43 1 -0.000487143 -0.000624823 -0.000558714 44 1 -0.000577955 0.000242923 -0.001438563 45 6 -0.005709183 -0.004477428 -0.001705309 46 16 0.002483094 0.001430580 -0.004013531 47 1 -0.001237703 0.000388805 0.000109088 48 1 -0.002083088 0.001925794 0.002152764 49 1 0.002373502 0.001578172 0.002192987 50 1 0.001257909 0.000081277 0.000282420 51 1 -0.000391534 -0.000374362 -0.000774682 52 1 0.000178263 0.000354337 -0.001706391 53 1 0.001043597 0.000350008 -0.000788257 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951124 RMS 0.002408569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004383823 RMS 0.000862081 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-02 DEPred=-1.62D-02 R= 9.96D-01 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 5.0454D-01 1.2814D+00 Trust test= 9.96D-01 RLast= 4.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00242 0.00251 0.00265 Eigenvalues --- 0.00315 0.00361 0.00370 0.00526 0.00605 Eigenvalues --- 0.00699 0.00897 0.01215 0.01450 0.01630 Eigenvalues --- 0.01776 0.01955 0.02284 0.02688 0.02753 Eigenvalues --- 0.03255 0.03389 0.03493 0.03720 0.03954 Eigenvalues --- 0.04065 0.04077 0.04391 0.04503 0.04658 Eigenvalues --- 0.04696 0.04782 0.04820 0.04938 0.05003 Eigenvalues --- 0.05081 0.05099 0.05110 0.05186 0.05222 Eigenvalues --- 0.05411 0.05422 0.05524 0.05525 0.05584 Eigenvalues --- 0.05690 0.05755 0.05862 0.06100 0.06298 Eigenvalues --- 0.06349 0.06823 0.06912 0.07002 0.07553 Eigenvalues --- 0.08131 0.08401 0.08439 0.08517 0.08673 Eigenvalues --- 0.08754 0.08791 0.09112 0.09438 0.09786 Eigenvalues --- 0.10005 0.10104 0.10385 0.10419 0.10794 Eigenvalues --- 0.10856 0.11012 0.11438 0.12069 0.12144 Eigenvalues --- 0.12755 0.13868 0.14613 0.15513 0.15811 Eigenvalues --- 0.15869 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.17531 Eigenvalues --- 0.18988 0.19215 0.19678 0.20347 0.20713 Eigenvalues --- 0.21659 0.21992 0.23398 0.23561 0.24155 Eigenvalues --- 0.24642 0.24753 0.24834 0.25027 0.25924 Eigenvalues --- 0.26390 0.26753 0.26801 0.27002 0.27102 Eigenvalues --- 0.27194 0.27688 0.27868 0.28000 0.28089 Eigenvalues --- 0.28204 0.28583 0.28812 0.29271 0.29815 Eigenvalues --- 0.31001 0.31250 0.31603 0.31740 0.31785 Eigenvalues --- 0.31843 0.31927 0.31932 0.31964 0.32019 Eigenvalues --- 0.32032 0.32069 0.32148 0.32161 0.32166 Eigenvalues --- 0.32184 0.32209 0.32214 0.32224 0.32267 Eigenvalues --- 0.32279 0.32340 0.32442 0.32541 0.32623 Eigenvalues --- 0.32695 0.32785 0.32820 0.32964 0.32983 Eigenvalues --- 0.33628 0.54561 0.98698 RFO step: Lambda=-2.92523272D-03 EMin= 2.29944183D-03 Quartic linear search produced a step of 0.20186. Iteration 1 RMS(Cart)= 0.04317639 RMS(Int)= 0.00074983 Iteration 2 RMS(Cart)= 0.00109906 RMS(Int)= 0.00017998 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00017998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96322 -0.00066 0.00392 -0.00529 -0.00125 2.96197 R2 3.01945 0.00267 0.00812 0.01128 0.01911 3.03857 R3 2.08717 -0.00259 -0.00697 -0.00515 -0.01213 2.07504 R4 2.92962 0.00125 -0.00165 0.00657 0.00479 2.93441 R5 2.91922 -0.00010 0.00024 -0.00202 -0.00184 2.91738 R6 3.53378 0.00328 0.00981 0.00901 0.01888 3.55266 R7 3.52476 0.00438 0.01314 0.01183 0.02502 3.54978 R8 2.92026 -0.00044 0.00374 -0.00623 -0.00225 2.91801 R9 2.07586 -0.00134 -0.00739 -0.00005 -0.00744 2.06841 R10 2.06878 -0.00099 -0.00828 0.00186 -0.00642 2.06235 R11 2.90304 -0.00064 0.00108 -0.00349 -0.00227 2.90077 R12 2.07346 -0.00124 -0.00767 0.00053 -0.00714 2.06632 R13 2.07391 -0.00132 -0.00720 -0.00007 -0.00727 2.06664 R14 2.94017 0.00078 0.00090 0.00403 0.00464 2.94481 R15 2.07647 -0.00090 -0.00670 0.00113 -0.00557 2.07090 R16 2.06986 -0.00181 -0.00670 -0.00218 -0.00887 2.06099 R17 2.91947 -0.00110 -0.00087 -0.00407 -0.00494 2.91453 R18 2.96087 0.00131 0.00542 0.00371 0.00916 2.97003 R19 2.06569 -0.00056 -0.00584 0.00186 -0.00398 2.06171 R20 2.07340 -0.00129 -0.00642 -0.00045 -0.00687 2.06653 R21 2.84278 -0.00100 -0.00059 -0.00480 -0.00536 2.83742 R22 3.44596 0.00185 0.00260 0.00739 0.00998 3.45594 R23 2.88368 -0.00151 -0.00244 -0.00387 -0.00640 2.87728 R24 2.07014 -0.00125 -0.00765 0.00050 -0.00715 2.06299 R25 2.07035 -0.00100 -0.00716 0.00109 -0.00606 2.06429 R26 2.07058 -0.00077 -0.00656 0.00156 -0.00500 2.06558 R27 2.07108 -0.00108 -0.00626 0.00021 -0.00605 2.06502 R28 2.06838 -0.00117 -0.00577 -0.00039 -0.00616 2.06222 R29 2.31066 0.00221 0.00407 0.00018 0.00425 2.31491 R30 2.92168 0.00035 0.00140 0.00254 0.00388 2.92556 R31 2.94448 0.00314 -0.00170 0.01583 0.01424 2.95871 R32 2.08081 -0.00161 -0.00658 -0.00163 -0.00821 2.07260 R33 2.06487 -0.00165 -0.00571 -0.00213 -0.00785 2.05702 R34 2.05894 -0.00004 -0.00447 0.00283 -0.00164 2.05730 R35 2.92414 0.00136 0.00058 0.00659 0.00723 2.93137 R36 2.07995 -0.00215 -0.00662 -0.00361 -0.01023 2.06972 R37 2.97292 0.00104 0.00620 -0.00041 0.00571 2.97863 R38 2.06395 -0.00118 -0.00707 0.00041 -0.00667 2.05728 R39 2.07293 -0.00180 -0.00678 -0.00212 -0.00890 2.06403 R40 2.94602 -0.00054 0.00608 -0.00688 -0.00062 2.94540 R41 2.91911 0.00100 -0.00009 0.00427 0.00418 2.92329 R42 2.89465 0.00055 -0.00298 0.00431 0.00133 2.89598 R43 2.88712 0.00042 0.00555 -0.00393 0.00160 2.88872 R44 2.07132 -0.00053 -0.00677 0.00258 -0.00419 2.06713 R45 2.06656 -0.00123 -0.00588 -0.00054 -0.00642 2.06014 R46 2.07468 -0.00125 -0.00600 -0.00059 -0.00659 2.06809 R47 2.07233 -0.00073 -0.00647 0.00164 -0.00483 2.06750 R48 2.07267 -0.00071 -0.00639 0.00164 -0.00475 2.06792 R49 2.06381 -0.00119 -0.00544 -0.00067 -0.00611 2.05770 R50 2.07720 -0.00104 -0.00562 -0.00007 -0.00569 2.07151 R51 2.86520 0.00173 0.00060 0.00498 0.00561 2.87081 R52 2.06061 -0.00058 -0.00665 0.00234 -0.00431 2.05630 R53 2.53325 -0.00046 -0.00032 -0.00174 -0.00207 2.53118 R54 3.44847 0.00201 0.00333 0.00799 0.01128 3.45976 R55 2.07025 -0.00097 -0.00714 0.00119 -0.00595 2.06429 R56 2.06958 -0.00120 -0.00772 0.00071 -0.00701 2.06257 A1 2.00362 -0.00126 -0.00315 -0.01967 -0.02317 1.98045 A2 1.78720 0.00004 0.00150 0.00440 0.00597 1.79316 A3 1.98455 0.00059 0.00065 -0.00482 -0.00416 1.98039 A4 1.81387 0.00016 0.00184 0.00492 0.00694 1.82081 A5 2.02264 -0.00007 -0.00322 0.00028 -0.00385 2.01879 A6 1.81254 0.00080 0.00456 0.02296 0.02753 1.84007 A7 1.90272 0.00097 -0.00111 0.00888 0.00754 1.91025 A8 1.89980 -0.00107 -0.00407 -0.00586 -0.00986 1.88994 A9 1.98930 0.00079 0.00548 0.00096 0.00644 1.99573 A10 1.87271 0.00070 0.00425 0.00318 0.00763 1.88034 A11 1.91474 -0.00059 -0.00112 0.00065 -0.00054 1.91421 A12 1.88099 -0.00083 -0.00352 -0.00792 -0.01144 1.86955 A13 2.00137 -0.00042 -0.00082 -0.01303 -0.01417 1.98721 A14 1.86684 -0.00055 -0.00413 -0.00358 -0.00769 1.85915 A15 1.91009 -0.00051 -0.00590 -0.00079 -0.00645 1.90363 A16 1.90658 0.00083 0.00670 0.00329 0.00998 1.91655 A17 1.92692 0.00032 0.00345 0.00454 0.00785 1.93478 A18 1.84460 0.00039 0.00094 0.01137 0.01198 1.85658 A19 1.97540 0.00017 -0.00093 -0.00964 -0.01081 1.96458 A20 1.92519 -0.00039 0.00211 -0.00291 -0.00057 1.92461 A21 1.90481 -0.00039 -0.00178 -0.00374 -0.00563 1.89918 A22 1.88676 -0.00001 -0.00182 0.00389 0.00198 1.88874 A23 1.92870 0.00008 0.00179 0.00130 0.00320 1.93190 A24 1.83802 0.00058 0.00079 0.01278 0.01353 1.85155 A25 2.00722 0.00000 -0.00097 -0.00673 -0.00843 1.99879 A26 1.90831 -0.00004 0.00062 0.00160 0.00222 1.91053 A27 1.90740 0.00115 0.00824 0.00521 0.01350 1.92090 A28 1.90456 -0.00046 -0.00315 -0.00259 -0.00537 1.89919 A29 1.89932 -0.00156 -0.00747 -0.01440 -0.02175 1.87758 A30 1.82855 0.00099 0.00330 0.01936 0.02227 1.85083 A31 1.94224 -0.00026 -0.00036 -0.00943 -0.01011 1.93214 A32 1.89995 -0.00062 -0.00354 -0.00388 -0.00700 1.89295 A33 1.98139 -0.00056 0.00077 -0.00727 -0.00688 1.97451 A34 1.87577 0.00097 0.00601 0.01021 0.01605 1.89182 A35 1.80095 -0.00015 -0.00427 0.00251 -0.00155 1.79940 A36 1.95961 0.00074 0.00183 0.00895 0.01076 1.97038 A37 1.93332 0.00031 0.00151 -0.00130 0.00016 1.93348 A38 1.89422 -0.00238 -0.01186 -0.01486 -0.02623 1.86799 A39 1.89926 0.00009 -0.00107 -0.00246 -0.00418 1.89509 A40 1.86382 0.00065 0.00270 0.00724 0.00965 1.87347 A41 1.95146 -0.00061 -0.00418 0.00038 -0.00362 1.94784 A42 1.92089 0.00191 0.01287 0.01076 0.02374 1.94463 A43 1.69629 0.00003 0.00117 0.00876 0.00986 1.70615 A44 1.86737 0.00049 0.00253 0.00491 0.00728 1.87466 A45 1.92411 -0.00047 -0.00110 0.00025 -0.00093 1.92318 A46 1.90931 -0.00162 -0.00634 -0.02552 -0.03182 1.87749 A47 1.92689 0.00038 -0.00034 0.01047 0.01007 1.93696 A48 1.95099 0.00048 0.00301 -0.00222 0.00076 1.95176 A49 1.88544 0.00068 0.00211 0.01149 0.01344 1.89888 A50 1.94973 -0.00029 -0.00266 -0.00044 -0.00313 1.94660 A51 1.93571 -0.00169 -0.00315 -0.00998 -0.01316 1.92255 A52 1.96248 -0.00031 0.00069 -0.00255 -0.00186 1.96062 A53 1.86419 0.00100 0.00313 0.00453 0.00761 1.87180 A54 1.89070 0.00030 -0.00010 0.00214 0.00204 1.89274 A55 1.85586 0.00115 0.00254 0.00718 0.00972 1.86558 A56 2.04454 -0.00038 0.00246 -0.00028 0.00103 2.04557 A57 2.16245 0.00005 -0.00560 0.00916 0.00302 2.16547 A58 2.06373 0.00035 0.00106 0.00399 0.00390 2.06763 A59 2.07227 -0.00036 -0.00709 -0.00028 -0.00790 2.06437 A60 1.81271 -0.00040 0.00156 -0.00654 -0.00495 1.80776 A61 1.95702 -0.00013 0.00114 -0.00739 -0.00619 1.95083 A62 1.85182 0.00017 -0.00025 0.00171 0.00159 1.85341 A63 1.92028 -0.00027 0.00122 -0.00527 -0.00412 1.91615 A64 1.82633 0.00127 0.00520 0.02207 0.02722 1.85355 A65 1.94629 0.00055 0.00081 0.00804 0.00888 1.95517 A66 1.86694 -0.00057 -0.00441 -0.00525 -0.00962 1.85732 A67 1.98664 -0.00055 -0.00459 0.00031 -0.00447 1.98217 A68 1.94751 0.00032 0.00389 0.00048 0.00438 1.95190 A69 1.78543 0.00000 -0.00220 0.00786 0.00560 1.79104 A70 1.93260 0.00030 0.00713 -0.01105 -0.00398 1.92862 A71 1.96197 -0.00022 -0.00296 -0.00293 -0.00619 1.95579 A72 1.92424 -0.00002 -0.00079 0.00267 0.00186 1.92610 A73 1.81253 0.00029 0.00030 -0.00047 -0.00023 1.81230 A74 1.84959 0.00138 0.00489 0.02231 0.02729 1.87688 A75 1.97515 -0.00118 -0.00428 -0.02009 -0.02451 1.95064 A76 1.94246 -0.00031 0.00277 -0.00219 0.00062 1.94308 A77 1.95403 -0.00113 -0.00892 -0.00762 -0.01650 1.93754 A78 1.98969 0.00061 0.00130 0.00626 0.00758 1.99727 A79 1.65728 0.00003 0.00716 -0.00835 -0.00117 1.65611 A80 1.85747 0.00049 0.00251 0.00459 0.00708 1.86455 A81 1.96828 0.00009 0.00305 0.00051 0.00365 1.97193 A82 2.03629 -0.00022 -0.00564 0.00299 -0.00271 2.03358 A83 1.91328 0.00031 -0.00286 0.00487 0.00200 1.91528 A84 1.99369 -0.00143 -0.00369 -0.00673 -0.01046 1.98324 A85 1.93869 -0.00127 0.00091 -0.01141 -0.01053 1.92816 A86 1.86689 0.00082 0.00355 0.00602 0.00956 1.87645 A87 1.87951 0.00024 -0.00033 -0.00003 -0.00037 1.87915 A88 1.86701 0.00149 0.00280 0.00820 0.01095 1.87797 A89 1.93951 -0.00055 -0.00053 -0.00536 -0.00591 1.93359 A90 1.91628 0.00021 -0.00245 0.00437 0.00192 1.91820 A91 1.98946 -0.00112 -0.00202 -0.00595 -0.00799 1.98147 A92 1.87522 -0.00003 -0.00003 -0.00176 -0.00181 1.87342 A93 1.87083 0.00080 0.00151 0.00311 0.00458 1.87542 A94 1.86766 0.00079 0.00387 0.00610 0.00998 1.87764 A95 1.93912 -0.00031 -0.00075 0.00414 0.00336 1.94248 A96 1.80587 0.00005 0.00559 -0.00464 0.00091 1.80678 A97 1.97047 -0.00028 0.00023 -0.01199 -0.01188 1.95859 A98 1.91059 0.00046 0.00117 0.01112 0.01222 1.92281 A99 1.85908 0.00052 0.00124 0.00859 0.00990 1.86898 A100 1.97983 -0.00045 -0.00748 -0.00682 -0.01438 1.96545 A101 1.85666 0.00011 -0.00548 0.00872 0.00320 1.85986 A102 2.14832 0.00028 0.00341 -0.00592 -0.00283 2.14549 A103 2.22775 -0.00045 -0.00007 -0.00584 -0.00585 2.22191 A104 1.98627 0.00030 -0.00107 0.00513 0.00398 1.99025 A105 2.22006 0.00093 0.00388 0.00151 0.00545 2.22551 A106 2.05866 -0.00112 -0.00282 -0.00341 -0.00638 2.05228 A107 1.86999 0.00087 0.00291 0.00677 0.00952 1.87951 A108 1.95040 0.00037 0.00274 -0.00327 -0.00051 1.94989 A109 1.92600 0.00035 -0.00047 0.01128 0.01074 1.93674 A110 1.90952 -0.00174 -0.00625 -0.02638 -0.03258 1.87694 A111 1.92442 -0.00064 -0.00114 -0.00061 -0.00187 1.92256 A112 1.88383 0.00073 0.00208 0.01158 0.01350 1.89733 A113 1.70249 -0.00041 0.00033 0.00812 0.00834 1.71083 D1 0.78173 0.00000 0.00223 -0.00672 -0.00463 0.77710 D2 2.81931 0.00078 0.00442 -0.00125 0.00312 2.82243 D3 -1.36386 -0.00052 0.00070 -0.01492 -0.01427 -1.37813 D4 -1.17136 0.00033 0.00048 -0.00678 -0.00644 -1.17779 D5 0.86622 0.00111 0.00267 -0.00131 0.00132 0.86754 D6 2.96623 -0.00019 -0.00105 -0.01498 -0.01607 2.95016 D7 -3.11497 -0.00086 -0.00589 -0.03403 -0.04024 3.12798 D8 -1.07739 -0.00009 -0.00370 -0.02856 -0.03249 -1.10988 D9 1.02262 -0.00138 -0.00742 -0.04223 -0.04988 0.97275 D10 0.12894 0.00071 0.00220 0.04470 0.04681 0.17575 D11 -1.93520 0.00006 -0.00277 0.04022 0.03749 -1.89771 D12 2.15155 -0.00002 -0.00297 0.03684 0.03384 2.18539 D13 2.06615 0.00029 0.00370 0.04411 0.04763 2.11378 D14 0.00201 -0.00036 -0.00127 0.03963 0.03830 0.04031 D15 -2.19443 -0.00044 -0.00147 0.03625 0.03466 -2.15977 D16 -2.24070 0.00132 0.00889 0.07514 0.08364 -2.15705 D17 1.97835 0.00067 0.00392 0.07067 0.07432 2.05267 D18 -0.21809 0.00059 0.00372 0.06728 0.07067 -0.14742 D19 -1.13328 0.00049 0.00137 -0.02596 -0.02450 -1.15778 D20 0.90760 0.00003 -0.00166 -0.02677 -0.02821 0.87939 D21 2.99786 0.00099 0.00636 -0.02391 -0.01726 2.98060 D22 1.24465 -0.00092 -0.00678 -0.06258 -0.06960 1.17506 D23 -2.99765 -0.00138 -0.00982 -0.06339 -0.07330 -3.07096 D24 -0.90740 -0.00042 -0.00180 -0.06053 -0.06236 -0.96975 D25 -3.06143 -0.00025 -0.00315 -0.04193 -0.04533 -3.10675 D26 -1.02055 -0.00071 -0.00618 -0.04275 -0.04903 -1.06958 D27 1.06971 0.00025 0.00184 -0.03989 -0.03809 1.03162 D28 -1.02854 -0.00110 -0.00613 -0.03459 -0.04066 -1.06920 D29 1.08816 -0.00071 -0.00110 -0.04129 -0.04238 1.04578 D30 3.07860 -0.00080 -0.00531 -0.03026 -0.03555 3.04305 D31 -3.08329 -0.00074 -0.00310 -0.03415 -0.03727 -3.12056 D32 -0.96659 -0.00035 0.00193 -0.04084 -0.03899 -1.00558 D33 1.02385 -0.00044 -0.00228 -0.02981 -0.03216 0.99169 D34 1.16105 0.00016 -0.00073 -0.02686 -0.02766 1.13340 D35 -3.00544 0.00055 0.00430 -0.03356 -0.02937 -3.03481 D36 -1.01500 0.00046 0.00008 -0.02252 -0.02254 -1.03754 D37 2.40497 -0.00035 0.00154 -0.00849 -0.00663 2.39834 D38 -1.82156 0.00062 0.00047 0.00065 0.00119 -1.82037 D39 0.23933 -0.00013 -0.00038 -0.00106 -0.00145 0.23789 D40 -1.91689 0.00102 0.00184 0.00249 0.00438 -1.91251 D41 2.22727 -0.00036 0.00026 -0.01026 -0.00970 2.21757 D42 0.19364 -0.00042 -0.00223 -0.00996 -0.01210 0.18154 D43 0.30037 0.00027 0.00360 0.01898 0.02237 0.32274 D44 -1.81596 0.00046 0.00506 0.02275 0.02766 -1.78830 D45 2.45589 0.00021 0.00394 0.01114 0.01493 2.47082 D46 -1.79441 0.00066 0.00455 0.02989 0.03446 -1.75995 D47 2.37244 0.00085 0.00600 0.03367 0.03976 2.41220 D48 0.36112 0.00059 0.00489 0.02205 0.02703 0.38814 D49 2.46751 -0.00048 -0.00211 0.01166 0.00932 2.47684 D50 0.35118 -0.00029 -0.00066 0.01543 0.01462 0.36580 D51 -1.66014 -0.00055 -0.00178 0.00382 0.00189 -1.65826 D52 0.68123 0.00014 0.00161 0.01529 0.01653 0.69776 D53 2.83054 -0.00050 -0.00279 0.00825 0.00517 2.83570 D54 -1.46047 0.00129 0.00566 0.03498 0.04065 -1.41983 D55 2.81908 -0.00026 0.00237 0.00801 0.01012 2.82920 D56 -1.31479 -0.00090 -0.00202 0.00097 -0.00125 -1.31604 D57 0.67738 0.00089 0.00642 0.02769 0.03423 0.71161 D58 -1.46110 0.00047 0.00325 0.02613 0.02918 -1.43192 D59 0.68821 -0.00017 -0.00114 0.01909 0.01781 0.70602 D60 2.68038 0.00162 0.00730 0.04582 0.05329 2.73368 D61 -0.89380 -0.00067 -0.00427 -0.05209 -0.05654 -0.95035 D62 1.18484 -0.00097 -0.00507 -0.05592 -0.06104 1.12380 D63 -3.02466 0.00022 -0.00236 -0.04002 -0.04229 -3.06695 D64 -3.04511 -0.00026 -0.00186 -0.04730 -0.04932 -3.09443 D65 -0.96646 -0.00056 -0.00266 -0.05114 -0.05382 -1.02028 D66 1.10722 0.00063 0.00005 -0.03524 -0.03506 1.07215 D67 1.25222 -0.00037 0.00005 -0.06120 -0.06136 1.19087 D68 -2.95231 -0.00067 -0.00075 -0.06504 -0.06585 -3.01817 D69 -0.87864 0.00053 0.00196 -0.04914 -0.04710 -0.92574 D70 3.11034 0.00018 0.00120 -0.00418 -0.00300 3.10734 D71 1.03280 0.00023 0.00116 -0.00295 -0.00184 1.03096 D72 -1.04264 0.00013 -0.00039 -0.00357 -0.00399 -1.04663 D73 1.00479 0.00028 0.00008 0.00339 0.00381 1.00860 D74 -1.07276 0.00033 0.00004 0.00462 0.00497 -1.06778 D75 3.13499 0.00022 -0.00151 0.00400 0.00282 3.13781 D76 -0.96383 -0.00048 0.00085 -0.01010 -0.00952 -0.97335 D77 -3.04138 -0.00043 0.00081 -0.00886 -0.00836 -3.04974 D78 1.16637 -0.00053 -0.00074 -0.00948 -0.01051 1.15586 D79 -1.18798 -0.00006 -0.01000 0.03959 0.02975 -1.15823 D80 2.12607 -0.00021 0.00999 -0.04888 -0.03884 2.08722 D81 0.91637 -0.00077 -0.01280 0.02592 0.01299 0.92936 D82 -2.05278 -0.00092 0.00718 -0.06255 -0.05560 -2.10837 D83 2.93084 0.00062 -0.00731 0.04337 0.03601 2.96684 D84 -0.03831 0.00047 0.01267 -0.04510 -0.03258 -0.07089 D85 -0.89136 0.00046 -0.00022 0.01029 0.00984 -0.88152 D86 2.04035 0.00090 -0.00069 0.02834 0.02729 2.06764 D87 -3.03253 0.00041 0.00144 0.01338 0.01489 -3.01764 D88 -0.10081 0.00085 0.00097 0.03144 0.03234 -0.06848 D89 1.18225 -0.00126 -0.00759 -0.00294 -0.01077 1.17147 D90 -2.16922 -0.00082 -0.00806 0.01511 0.00668 -2.16255 D91 -0.70148 -0.00008 0.00164 0.01194 0.01364 -0.68784 D92 1.39433 0.00042 0.00214 0.02768 0.02975 1.42408 D93 -2.81793 -0.00002 0.00008 0.02627 0.02639 -2.79154 D94 0.91268 0.00028 -0.00226 -0.02253 -0.02484 0.88784 D95 3.00412 -0.00108 -0.00647 -0.05245 -0.05897 2.94515 D96 -1.18281 0.00033 -0.00239 -0.03235 -0.03475 -1.21756 D97 -1.18135 0.00032 -0.00228 -0.03175 -0.03404 -1.21538 D98 0.91009 -0.00103 -0.00649 -0.06167 -0.06816 0.84193 D99 3.00635 0.00037 -0.00241 -0.04157 -0.04394 2.96240 D100 3.00255 -0.00112 -0.00667 -0.05193 -0.05866 2.94389 D101 -1.18920 -0.00247 -0.01088 -0.08185 -0.09279 -1.28198 D102 0.90706 -0.00107 -0.00680 -0.06175 -0.06857 0.83849 D103 -2.23602 0.00007 -0.01040 -0.01210 -0.02222 -2.25825 D104 1.99720 0.00036 -0.00719 -0.00923 -0.01621 1.98099 D105 0.03511 -0.00084 -0.01451 -0.02817 -0.04248 -0.00738 D106 1.07978 -0.00001 0.00974 -0.10109 -0.09135 0.98843 D107 -0.97018 0.00027 0.01294 -0.09823 -0.08534 -1.05552 D108 -2.93227 -0.00092 0.00562 -0.11716 -0.11161 -3.04389 D109 -0.73370 0.00014 0.00318 0.00859 0.01183 -0.72188 D110 -2.86746 -0.00022 0.00077 0.00656 0.00738 -2.86007 D111 1.27534 0.00016 -0.00209 0.02416 0.02204 1.29738 D112 1.29560 -0.00046 0.00069 0.00131 0.00204 1.29764 D113 -0.83816 -0.00082 -0.00172 -0.00072 -0.00240 -0.84056 D114 -2.97855 -0.00044 -0.00458 0.01688 0.01225 -2.96630 D115 -3.02136 0.00097 0.00714 0.02538 0.03260 -2.98876 D116 1.12807 0.00061 0.00473 0.02334 0.02816 1.15623 D117 -1.01231 0.00099 0.00187 0.04095 0.04281 -0.96950 D118 -0.62578 0.00124 0.00418 0.04245 0.04654 -0.57925 D119 -2.68525 -0.00034 0.00045 0.01454 0.01491 -2.67034 D120 1.51545 -0.00013 -0.00258 0.01606 0.01340 1.52885 D121 1.46088 0.00111 0.00176 0.04155 0.04333 1.50421 D122 -0.59859 -0.00047 -0.00197 0.01364 0.01171 -0.58688 D123 -2.68107 -0.00026 -0.00500 0.01516 0.01019 -2.67087 D124 -2.75559 0.00161 0.01059 0.03330 0.04391 -2.71168 D125 1.46813 0.00003 0.00685 0.00539 0.01228 1.48041 D126 -0.61435 0.00025 0.00382 0.00691 0.01077 -0.60358 D127 3.02487 -0.00061 -0.00421 -0.01552 -0.01975 3.00513 D128 0.91512 -0.00084 -0.00164 -0.02039 -0.02205 0.89307 D129 -1.21638 -0.00083 0.00032 -0.02140 -0.02113 -1.23752 D130 -1.15630 -0.00022 -0.00713 -0.00062 -0.00773 -1.16403 D131 3.01713 -0.00046 -0.00456 -0.00549 -0.01003 3.00710 D132 0.88563 -0.00045 -0.00260 -0.00650 -0.00912 0.87651 D133 0.92095 0.00029 -0.00064 -0.00079 -0.00137 0.91958 D134 -1.18880 0.00006 0.00193 -0.00566 -0.00367 -1.19247 D135 2.96288 0.00006 0.00389 -0.00667 -0.00275 2.96012 D136 2.12699 0.00044 0.00438 0.00300 0.00737 2.13436 D137 0.07844 0.00002 0.00029 -0.00936 -0.00909 0.06935 D138 -2.06889 0.00070 0.00560 0.00874 0.01427 -2.05463 D139 -2.02367 -0.00030 -0.00156 -0.01216 -0.01360 -2.03727 D140 2.21096 -0.00071 -0.00565 -0.02452 -0.03006 2.18091 D141 0.06363 -0.00004 -0.00034 -0.00642 -0.00669 0.05693 D142 0.05701 0.00045 0.00380 0.00120 0.00499 0.06200 D143 -1.99155 0.00003 -0.00029 -0.01116 -0.01147 -2.00301 D144 2.14430 0.00071 0.00501 0.00694 0.01190 2.15620 D145 3.03411 0.00008 0.00419 0.03381 0.03798 3.07209 D146 0.93953 -0.00023 0.00424 0.02707 0.03129 0.97082 D147 -1.17406 -0.00020 0.00252 0.02981 0.03230 -1.14176 D148 -1.06437 0.00046 0.00180 0.03999 0.04176 -1.02261 D149 3.12423 0.00014 0.00185 0.03324 0.03508 -3.12387 D150 1.01065 0.00017 0.00013 0.03598 0.03608 1.04673 D151 1.18964 0.00062 -0.00139 0.04783 0.04648 1.23612 D152 -0.90494 0.00030 -0.00134 0.04109 0.03980 -0.86515 D153 -3.01853 0.00034 -0.00305 0.04383 0.04080 -2.97773 D154 -3.08712 -0.00036 -0.00610 0.00121 -0.00486 -3.09198 D155 1.12394 -0.00012 -0.00415 0.00393 -0.00017 1.12376 D156 -0.97096 -0.00054 -0.00598 -0.00306 -0.00899 -0.97995 D157 1.03332 0.00033 0.00258 0.00345 0.00602 1.03933 D158 -1.03881 0.00056 0.00453 0.00618 0.01070 -1.02811 D159 -3.13371 0.00015 0.00269 -0.00081 0.00189 -3.13182 D160 -1.18060 -0.00005 0.00049 -0.00335 -0.00291 -1.18351 D161 3.03046 0.00019 0.00244 -0.00062 0.00177 3.03223 D162 0.93556 -0.00023 0.00060 -0.00762 -0.00704 0.92852 D163 -0.86260 0.00042 0.00510 -0.00127 0.00371 -0.85888 D164 1.96558 0.00017 -0.00193 -0.01112 -0.01326 1.95232 D165 1.16766 -0.00081 -0.00044 -0.01397 -0.01436 1.15329 D166 -2.28735 -0.00107 -0.00748 -0.02382 -0.03133 -2.31868 D167 -2.95749 -0.00023 0.00110 -0.00460 -0.00348 -2.96097 D168 -0.12932 -0.00048 -0.00593 -0.01444 -0.02045 -0.14976 D169 0.51075 -0.00017 -0.00449 0.00924 0.00484 0.51559 D170 -2.29856 -0.00009 0.00232 0.01950 0.02195 -2.27660 D171 -1.55769 -0.00005 -0.00704 0.00175 -0.00533 -1.56302 D172 1.91619 0.00004 -0.00023 0.01201 0.01178 1.92797 D173 2.65188 -0.00074 -0.00456 -0.01240 -0.01692 2.63496 D174 -0.15742 -0.00065 0.00225 -0.00214 0.00019 -0.15724 D175 -2.62610 0.00020 0.00686 0.01616 0.02313 -2.60297 D176 0.29799 0.00082 0.00661 0.03579 0.04227 0.34026 D177 0.13266 0.00003 -0.00243 0.00677 0.00433 0.13699 D178 3.05675 0.00065 -0.00269 0.02640 0.02346 3.08021 D179 -0.67269 0.00004 0.00296 0.01735 0.02039 -0.65230 D180 -2.79011 0.00007 0.00144 0.03241 0.03395 -2.75616 D181 1.42380 0.00063 0.00352 0.03475 0.03819 1.46200 Item Value Threshold Converged? Maximum Force 0.004384 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.203401 0.001800 NO RMS Displacement 0.043164 0.001200 NO Predicted change in Energy=-2.274898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859454 0.146725 -0.668780 2 6 0 -2.394313 0.144743 -0.351027 3 6 0 -2.987504 1.533434 -0.671984 4 6 0 -2.375345 2.681481 0.159662 5 6 0 -1.027177 2.300375 0.786958 6 6 0 -0.097478 1.459844 -0.139079 7 1 0 -0.838685 0.243154 -1.762407 8 6 0 -0.162281 -1.206011 -0.360041 9 16 0 -3.228216 -1.108432 -1.477303 10 6 0 -4.342594 -1.854571 -0.233937 11 1 0 -2.807607 1.710140 -1.737098 12 1 0 -4.070802 1.496463 -0.544924 13 1 0 -3.056786 2.971710 0.964051 14 1 0 -2.268779 3.562262 -0.479765 15 1 0 -0.495584 3.209387 1.090354 16 1 0 -1.188427 1.726456 1.700239 17 6 0 0.288095 2.325041 -1.356234 18 6 0 1.126996 1.130712 0.789619 19 8 0 0.884935 0.611776 1.872549 20 6 0 2.587097 1.539706 0.477257 21 1 0 -0.166145 -1.407615 0.712171 22 1 0 -0.755144 -1.988954 -0.841071 23 1 0 1.292293 -0.842201 -1.948442 24 6 0 3.697992 0.438956 0.552266 25 1 0 2.824232 2.267584 1.262667 26 1 0 2.662997 2.076121 -0.466879 27 6 0 3.506190 -0.498789 1.772970 28 1 0 4.656042 0.968250 0.591738 29 6 0 3.672239 -0.566247 -0.661564 30 6 0 4.903441 -1.502376 -0.632752 31 6 0 3.656667 0.104114 -2.039567 32 1 0 4.828859 -2.235785 -1.440908 33 1 0 3.079494 0.024135 2.627181 34 1 0 4.466102 -0.914343 2.087400 35 6 0 2.553193 -1.611910 1.241827 36 1 0 3.005370 -2.605258 1.343987 37 6 0 2.382709 -1.262523 -0.226754 38 1 0 1.607185 -1.634511 1.779062 39 6 0 1.234541 -1.160601 -0.908973 40 1 0 5.011508 -2.053615 0.301563 41 1 0 5.823270 -0.929983 -0.787537 42 1 0 3.588386 -0.644303 -2.834682 43 1 0 4.586492 0.660056 -2.193958 44 1 0 2.830679 0.800622 -2.174850 45 6 0 -3.561445 -1.968213 1.068051 46 16 0 -2.818757 -0.331334 1.415842 47 1 0 -5.231196 -1.233915 -0.103721 48 1 0 -4.648851 -2.833157 -0.610582 49 1 0 -4.211652 -2.220093 1.908927 50 1 0 -2.780410 -2.726624 0.989996 51 1 0 0.780816 3.251436 -1.049980 52 1 0 -0.606521 2.604364 -1.918168 53 1 0 0.945543 1.796923 -2.048872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4393286 0.1575042 0.1467479 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.6835673560 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.80121621 A.U. after 11 cycles Convg = 0.5015D-08 -V/T = 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000018228 -0.000460138 -0.003399683 2 6 0.000130399 0.001297581 0.001927151 3 6 0.000220626 0.000102591 -0.001873129 4 6 -0.001095818 0.000222660 -0.000714774 5 6 0.000107742 -0.000055917 0.000837087 6 6 0.002505197 0.002747936 0.001516599 7 1 -0.000971767 0.000663307 0.000484946 8 6 -0.000732095 -0.000192381 -0.000023316 9 16 -0.000372810 0.000087404 0.000426023 10 6 0.001505423 0.000714070 -0.001029358 11 1 -0.000636884 0.000008702 0.000937166 12 1 0.000620471 -0.000843316 0.000036965 13 1 0.000823496 -0.000235133 -0.000560644 14 1 0.000188834 0.000334527 0.000896533 15 1 0.000399790 0.000700015 0.000166611 16 1 0.000092027 0.000151087 -0.000673939 17 6 0.000267226 -0.000103433 -0.001341897 18 6 -0.008408861 -0.003839448 -0.003332927 19 8 0.005314038 0.000403062 0.003533671 20 6 0.002915472 -0.000198987 0.000050958 21 1 0.000669056 0.000103501 0.000376249 22 1 -0.000658642 -0.000999710 -0.000312443 23 1 -0.000077353 0.000108302 0.000857076 24 6 0.000178004 -0.000990173 -0.000892260 25 1 0.000623672 0.000996577 0.000253877 26 1 -0.000194914 -0.000495494 0.000708776 27 6 -0.000656089 0.000266142 0.000171407 28 1 -0.000262423 0.001127371 0.000481849 29 6 0.000772922 -0.001318849 -0.000060320 30 6 0.000446906 0.000340640 0.000033851 31 6 0.000264227 0.000362786 -0.000620691 32 1 -0.000716472 -0.000407279 0.000191763 33 1 0.000635777 -0.000298031 0.000052172 34 1 -0.000740228 0.000658876 0.000121535 35 6 -0.000392954 -0.000090873 0.000410910 36 1 -0.000573991 -0.000178814 -0.000221868 37 6 -0.001644421 0.001442199 -0.000392220 38 1 0.000550210 -0.000257744 -0.000249954 39 6 0.001043786 -0.001104510 0.000043083 40 1 0.000091326 -0.000131809 -0.000713649 41 1 -0.000013381 0.000854071 0.000567484 42 1 -0.000743285 -0.000576378 -0.000102118 43 1 -0.000229034 0.000690125 0.000451334 44 1 0.000861445 -0.000575716 0.000339837 45 6 -0.001491638 -0.001153043 0.000770450 46 16 0.000166619 -0.000513770 -0.000410540 47 1 0.000683834 -0.000343009 0.000045794 48 1 -0.001349827 -0.000333995 -0.000059548 49 1 0.001357776 -0.000070639 -0.000424050 50 1 -0.000685956 0.000233521 -0.000280499 51 1 0.000377286 0.001148838 0.000564134 52 1 0.000090192 -0.000268116 0.000464245 53 1 -0.001273160 0.000270812 -0.000029708 ------------------------------------------------------------------- Cartesian Forces: Max 0.008408861 RMS 0.001228514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003396687 RMS 0.000629539 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.57D-03 DEPred=-2.27D-03 R= 6.91D-01 SS= 1.41D+00 RLast= 4.80D-01 DXNew= 8.4853D-01 1.4412D+00 Trust test= 6.91D-01 RLast= 4.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00234 0.00242 0.00310 Eigenvalues --- 0.00327 0.00375 0.00413 0.00531 0.00649 Eigenvalues --- 0.00854 0.00890 0.01214 0.01466 0.01582 Eigenvalues --- 0.01766 0.02065 0.02315 0.02674 0.03013 Eigenvalues --- 0.03268 0.03483 0.03502 0.03759 0.03900 Eigenvalues --- 0.04027 0.04101 0.04256 0.04390 0.04599 Eigenvalues --- 0.04728 0.04780 0.04816 0.04920 0.05029 Eigenvalues --- 0.05146 0.05164 0.05172 0.05226 0.05292 Eigenvalues --- 0.05425 0.05512 0.05548 0.05573 0.05619 Eigenvalues --- 0.05643 0.05651 0.05879 0.06093 0.06171 Eigenvalues --- 0.06386 0.06857 0.06868 0.07096 0.07568 Eigenvalues --- 0.08076 0.08270 0.08348 0.08433 0.08526 Eigenvalues --- 0.08631 0.08760 0.09050 0.09484 0.09720 Eigenvalues --- 0.09975 0.10020 0.10326 0.10371 0.10888 Eigenvalues --- 0.10940 0.10998 0.11451 0.11946 0.12205 Eigenvalues --- 0.12619 0.13650 0.14592 0.15403 0.15715 Eigenvalues --- 0.15881 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16046 0.17421 Eigenvalues --- 0.18966 0.19322 0.19640 0.20452 0.20602 Eigenvalues --- 0.21236 0.22031 0.23136 0.23603 0.24160 Eigenvalues --- 0.24768 0.24835 0.24925 0.25140 0.26011 Eigenvalues --- 0.26438 0.26742 0.26839 0.26994 0.27107 Eigenvalues --- 0.27399 0.27706 0.27859 0.28012 0.28110 Eigenvalues --- 0.28278 0.28609 0.28803 0.29286 0.30014 Eigenvalues --- 0.31229 0.31248 0.31738 0.31780 0.31813 Eigenvalues --- 0.31855 0.31929 0.31936 0.31973 0.32026 Eigenvalues --- 0.32049 0.32093 0.32148 0.32165 0.32182 Eigenvalues --- 0.32195 0.32209 0.32223 0.32228 0.32271 Eigenvalues --- 0.32278 0.32348 0.32501 0.32591 0.32690 Eigenvalues --- 0.32783 0.32786 0.32867 0.32966 0.33355 Eigenvalues --- 0.33957 0.54687 0.98925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.36167910D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83350 0.16650 Iteration 1 RMS(Cart)= 0.09717782 RMS(Int)= 0.04338866 Iteration 2 RMS(Cart)= 0.02909663 RMS(Int)= 0.01714728 Iteration 3 RMS(Cart)= 0.01812581 RMS(Int)= 0.00391291 Iteration 4 RMS(Cart)= 0.00092100 RMS(Int)= 0.00380618 Iteration 5 RMS(Cart)= 0.00001299 RMS(Int)= 0.00380618 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00380618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96197 0.00019 0.00021 -0.00723 -0.00689 2.95508 R2 3.03857 0.00201 -0.00318 0.03628 0.03351 3.07208 R3 2.07504 0.00058 0.00202 -0.01667 -0.01466 2.06039 R4 2.93441 0.00032 -0.00080 0.01337 0.01147 2.94588 R5 2.91738 -0.00008 0.00031 -0.00351 -0.00320 2.91418 R6 3.55266 0.00033 -0.00314 0.03024 0.02723 3.57988 R7 3.54978 0.00057 -0.00417 0.04096 0.03684 3.58663 R8 2.91801 0.00059 0.00037 -0.00683 -0.00572 2.91229 R9 2.06841 0.00110 0.00124 -0.00444 -0.00320 2.06521 R10 2.06235 0.00102 0.00107 -0.00129 -0.00022 2.06213 R11 2.90077 -0.00018 0.00038 -0.00702 -0.00629 2.89449 R12 2.06632 0.00101 0.00119 -0.00366 -0.00247 2.06385 R13 2.06664 0.00095 0.00121 -0.00468 -0.00347 2.06316 R14 2.94481 0.00050 -0.00077 0.00999 0.00854 2.95335 R15 2.07090 0.00081 0.00093 -0.00189 -0.00097 2.06994 R16 2.06099 0.00069 0.00148 -0.00958 -0.00810 2.05288 R17 2.91453 -0.00017 0.00082 -0.01038 -0.00956 2.90497 R18 2.97003 -0.00336 -0.00153 0.00274 0.00310 2.97313 R19 2.06171 -0.00004 0.00066 -0.00167 -0.00101 2.06069 R20 2.06653 0.00122 0.00114 -0.00410 -0.00295 2.06358 R21 2.83742 0.00049 0.00089 -0.00898 -0.00930 2.82812 R22 3.45594 0.00079 -0.00166 0.02156 0.01997 3.47591 R23 2.87728 -0.00069 0.00107 -0.01297 -0.01211 2.86516 R24 2.06299 0.00077 0.00119 -0.00435 -0.00316 2.05983 R25 2.06429 0.00108 0.00101 -0.00174 -0.00073 2.06356 R26 2.06558 0.00131 0.00083 0.00045 0.00128 2.06686 R27 2.06502 0.00047 0.00101 -0.00444 -0.00343 2.06159 R28 2.06222 0.00125 0.00103 -0.00330 -0.00228 2.05994 R29 2.31491 -0.00197 -0.00071 0.00270 0.00199 2.31691 R30 2.92556 -0.00067 -0.00065 0.00372 0.00439 2.92995 R31 2.95871 0.00067 -0.00237 0.03563 0.03462 2.99333 R32 2.07260 0.00112 0.00137 -0.00708 -0.00571 2.06689 R33 2.05702 0.00079 0.00131 -0.00830 -0.00699 2.05003 R34 2.05730 0.00078 0.00027 0.00387 0.00414 2.06144 R35 2.93137 -0.00028 -0.00120 0.01525 0.01496 2.94633 R36 2.06972 0.00125 0.00170 -0.01117 -0.00947 2.06025 R37 2.97863 0.00026 -0.00095 0.00636 0.00299 2.98162 R38 2.05728 0.00051 0.00111 -0.00467 -0.00356 2.05372 R39 2.06403 0.00086 0.00148 -0.00906 -0.00758 2.05645 R40 2.94540 0.00082 0.00010 -0.00670 -0.00457 2.94083 R41 2.92329 0.00043 -0.00070 0.01065 0.00996 2.93325 R42 2.89598 0.00007 -0.00022 0.00687 0.00665 2.90263 R43 2.88872 -0.00064 -0.00027 -0.00381 -0.00633 2.88239 R44 2.06713 0.00084 0.00070 0.00130 0.00200 2.06913 R45 2.06014 0.00066 0.00107 -0.00526 -0.00419 2.05595 R46 2.06809 0.00101 0.00110 -0.00456 -0.00346 2.06463 R47 2.06750 0.00093 0.00080 -0.00027 0.00054 2.06804 R48 2.06792 0.00085 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-0.00178 -0.00216 -0.61567 -0.61285 0.31651 D82 -2.10837 0.00051 0.00926 -0.11789 -0.11292 -2.22129 D83 2.96684 -0.00138 -0.00599 -0.56131 -0.56223 2.40461 D84 -0.07089 0.00091 0.00543 -0.06354 -0.06230 -0.13319 D85 -0.88152 0.00012 -0.00164 0.04387 0.03977 -0.84176 D86 2.06764 -0.00016 -0.00454 0.06810 0.05988 2.12752 D87 -3.01764 0.00072 -0.00248 0.06071 0.05805 -2.95959 D88 -0.06848 0.00044 -0.00538 0.08495 0.07816 0.00968 D89 1.17147 0.00000 0.00179 0.00625 0.00572 1.17720 D90 -2.16255 -0.00029 -0.00111 0.03048 0.02583 -2.13671 D91 -0.68784 -0.00016 -0.00227 0.02896 0.02696 -0.66088 D92 1.42408 -0.00009 -0.00495 0.06869 0.06362 1.48770 D93 -2.79154 0.00007 -0.00439 0.06458 0.06015 -2.73139 D94 0.88784 0.00000 0.00414 -0.06459 -0.06043 0.82740 D95 2.94515 -0.00034 0.00982 -0.14352 -0.13375 2.81140 D96 -1.21756 0.00001 0.00579 -0.09136 -0.08556 -1.30313 D97 -1.21538 -0.00002 0.00567 -0.09004 -0.08434 -1.29972 D98 0.84193 -0.00036 0.01135 -0.16896 -0.15766 0.68427 D99 2.96240 -0.00001 0.00732 -0.11680 -0.10947 2.85293 D100 2.94389 -0.00032 0.00977 -0.14268 -0.13299 2.81090 D101 -1.28198 -0.00066 0.01545 -0.22161 -0.20631 -1.48829 D102 0.83849 -0.00031 0.01142 -0.16945 -0.15812 0.68037 D103 -2.25825 0.00047 0.00370 -0.03553 -0.03002 -2.28827 D104 1.98099 -0.00079 0.00270 -0.05435 -0.04864 1.93236 D105 -0.00738 -0.00062 0.00707 -0.10671 -0.09647 -0.10385 D106 0.98843 0.00304 0.01521 0.46942 0.48190 1.47033 D107 -1.05552 0.00178 0.01421 0.45060 0.46329 -0.59223 D108 -3.04389 0.00195 0.01858 0.39824 0.41546 -2.62843 D109 -0.72188 -0.00011 -0.00197 0.03644 0.03764 -0.68424 D110 -2.86007 -0.00058 -0.00123 0.02432 0.02570 -2.83437 D111 1.29738 -0.00014 -0.00367 0.06871 0.06794 1.36532 D112 1.29764 0.00072 -0.00034 0.04453 0.04507 1.34271 D113 -0.84056 0.00025 0.00040 0.03240 0.03313 -0.80743 D114 -2.96630 0.00069 -0.00204 0.07680 0.07538 -2.89092 D115 -2.98876 0.00062 -0.00543 0.10732 0.10284 -2.88592 D116 1.15623 0.00016 -0.00469 0.09520 0.09090 1.24713 D117 -0.96950 0.00060 -0.00713 0.13959 0.13314 -0.83636 D118 -0.57925 -0.00029 -0.00775 0.10470 0.09711 -0.48214 D119 -2.67034 -0.00041 -0.00248 0.03808 0.03567 -2.63467 D120 1.52885 -0.00061 -0.00223 0.03804 0.03570 1.56455 D121 1.50421 0.00027 -0.00721 0.10612 0.09943 1.60364 D122 -0.58688 0.00015 -0.00195 0.03950 0.03800 -0.54888 D123 -2.67087 -0.00005 -0.00170 0.03945 0.03803 -2.63285 D124 -2.71168 0.00029 -0.00731 0.09275 0.08503 -2.62665 D125 1.48041 0.00016 -0.00205 0.02613 0.02360 1.50401 D126 -0.60358 -0.00004 -0.00179 0.02608 0.02363 -0.57995 D127 3.00513 -0.00074 0.00329 -0.05675 -0.05269 2.95244 D128 0.89307 -0.00071 0.00367 -0.06188 -0.05732 0.83575 D129 -1.23752 -0.00053 0.00352 -0.06097 -0.05568 -1.29320 D130 -1.16403 0.00014 0.00129 -0.01646 -0.01547 -1.17950 D131 3.00710 0.00018 0.00167 -0.02159 -0.02010 2.98700 D132 0.87651 0.00035 0.00152 -0.02067 -0.01846 0.85805 D133 0.91958 -0.00007 0.00023 -0.01255 -0.01219 0.90740 D134 -1.19247 -0.00003 0.00061 -0.01767 -0.01681 -1.20929 D135 2.96012 0.00015 0.00046 -0.01676 -0.01518 2.94494 D136 2.13436 -0.00002 -0.00123 0.00491 0.00411 2.13847 D137 0.06935 0.00012 0.00151 -0.02641 -0.02407 0.04528 D138 -2.05463 0.00010 -0.00238 0.01978 0.01786 -2.03677 D139 -2.03727 -0.00023 0.00226 -0.03513 -0.03267 -2.06994 D140 2.18091 -0.00009 0.00500 -0.06646 -0.06085 2.12005 D141 0.05693 -0.00012 0.00111 -0.02027 -0.01893 0.03801 D142 0.06200 0.00012 -0.00083 0.00286 0.00205 0.06404 D143 -2.00301 0.00026 0.00191 -0.02847 -0.02614 -2.02915 D144 2.15620 0.00023 -0.00198 0.01772 0.01579 2.17199 D145 3.07209 0.00022 -0.00632 0.12404 0.11783 -3.09327 D146 0.97082 0.00025 -0.00521 0.10971 0.10470 1.07552 D147 -1.14176 0.00024 -0.00538 0.11367 0.10835 -1.03341 D148 -1.02261 0.00006 -0.00695 0.13212 0.12518 -0.89743 D149 -3.12387 0.00009 -0.00584 0.11778 0.11204 -3.01183 D150 1.04673 0.00008 -0.00601 0.12175 0.11570 1.16242 D151 1.23612 -0.00002 -0.00774 0.14646 0.13856 1.37468 D152 -0.86515 0.00000 -0.00663 0.13212 0.12543 -0.73972 D153 -2.97773 -0.00001 -0.00679 0.13609 0.12908 -2.84865 D154 -3.09198 -0.00011 0.00081 -0.00704 -0.00598 -3.09796 D155 1.12376 -0.00010 0.00003 0.00114 0.00147 1.12523 D156 -0.97995 -0.00023 0.00150 -0.01814 -0.01629 -0.99624 D157 1.03933 0.00018 -0.00100 0.01095 0.00993 1.04926 D158 -1.02811 0.00019 -0.00178 0.01913 0.01737 -1.01074 D159 -3.13182 0.00006 -0.00031 -0.00015 -0.00039 -3.13221 D160 -1.18351 0.00001 0.00048 -0.00935 -0.00924 -1.19275 D161 3.03223 0.00003 -0.00029 -0.00117 -0.00179 3.03044 D162 0.92852 -0.00010 0.00117 -0.02045 -0.01955 0.90897 D163 -0.85888 -0.00023 -0.00062 0.00161 0.00010 -0.85879 D164 1.95232 -0.00009 0.00221 -0.03823 -0.03611 1.91621 D165 1.15329 -0.00037 0.00239 -0.03306 -0.03122 1.12207 D166 -2.31868 -0.00024 0.00522 -0.07291 -0.06744 -2.38612 D167 -2.96097 -0.00020 0.00058 -0.00936 -0.00930 -2.97027 D168 -0.14976 -0.00007 0.00340 -0.04921 -0.04551 -0.19527 D169 0.51559 0.00005 -0.00081 0.01984 0.01888 0.53447 D170 -2.27660 0.00043 -0.00365 0.06196 0.06068 -2.21593 D171 -1.56302 -0.00020 0.00089 -0.00197 -0.00176 -1.56477 D172 1.92797 0.00018 -0.00196 0.04016 0.04005 1.96802 D173 2.63496 -0.00016 0.00282 -0.03006 -0.02800 2.60696 D174 -0.15724 0.00021 -0.00003 0.01206 0.01380 -0.14344 D175 -2.60297 0.00053 -0.00385 0.06667 0.06207 -2.54089 D176 0.34026 0.00027 -0.00704 0.09391 0.08474 0.42499 D177 0.13699 0.00033 -0.00072 0.02299 0.02141 0.15840 D178 3.08021 0.00007 -0.00391 0.05023 0.04407 3.12429 D179 -0.65230 -0.00022 -0.00340 0.05604 0.05313 -0.59917 D180 -2.75616 0.00003 -0.00565 0.09316 0.08773 -2.66843 D181 1.46200 -0.00006 -0.00636 0.09995 0.09353 1.55553 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.901963 0.001800 NO RMS Displacement 0.124954 0.001200 NO Predicted change in Energy=-2.611160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821670 0.038496 -0.628720 2 6 0 -2.362474 0.103209 -0.369724 3 6 0 -2.937989 1.450228 -0.851852 4 6 0 -2.385314 2.651847 -0.060837 5 6 0 -1.055189 2.317900 0.621326 6 6 0 -0.100625 1.447684 -0.258452 7 1 0 -0.753921 -0.023344 -1.715165 8 6 0 -0.139375 -1.234896 -0.042978 9 16 0 -3.160865 -1.276990 -1.392632 10 6 0 -4.354905 -1.908686 -0.144229 11 1 0 -2.656517 1.530875 -1.904761 12 1 0 -4.027232 1.405181 -0.803801 13 1 0 -3.101868 2.957499 0.704608 14 1 0 -2.265010 3.487910 -0.752580 15 1 0 -0.534282 3.242241 0.893487 16 1 0 -1.218989 1.739349 1.526080 17 6 0 0.229692 2.172519 -1.573222 18 6 0 1.148878 1.232885 0.673170 19 8 0 0.916402 1.453056 1.856678 20 6 0 2.587334 1.561931 0.197242 21 1 0 -0.098880 -1.180501 1.045384 22 1 0 -0.791692 -2.064791 -0.322653 23 1 0 1.242975 -1.199967 -1.733254 24 6 0 3.707612 0.464632 0.420806 25 1 0 2.861799 2.434091 0.797487 26 1 0 2.584398 1.838986 -0.851606 27 6 0 3.586786 -0.281736 1.784343 28 1 0 4.656531 0.992802 0.324852 29 6 0 3.649925 -0.700912 -0.641102 30 6 0 4.927705 -1.574257 -0.523191 31 6 0 3.534390 -0.247055 -2.103969 32 1 0 4.922653 -2.357723 -1.288069 33 1 0 3.109418 0.340845 2.536412 34 1 0 4.565959 -0.611436 2.126040 35 6 0 2.662803 -1.492577 1.465060 36 1 0 3.142487 -2.447200 1.702896 37 6 0 2.412418 -1.352306 -0.032180 38 1 0 1.735322 -1.427768 2.031513 39 6 0 1.225859 -1.323847 -0.649581 40 1 0 5.021901 -2.047421 0.451950 41 1 0 5.806206 -0.948113 -0.695976 42 1 0 3.456321 -1.118497 -2.761324 43 1 0 4.431189 0.304080 -2.403899 44 1 0 2.665973 0.382920 -2.280505 45 6 0 -3.683941 -1.863628 1.214659 46 16 0 -2.888403 -0.215388 1.425869 47 1 0 -5.274227 -1.323649 -0.170925 48 1 0 -4.548571 -2.935256 -0.462173 49 1 0 -4.418559 -1.902766 2.021865 50 1 0 -2.944287 -2.654626 1.338458 51 1 0 0.693251 3.145438 -1.386669 52 1 0 -0.694014 2.340976 -2.128701 53 1 0 0.897209 1.584884 -2.203595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4270708 0.1566159 0.1449073 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2518.2355254264 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -1651.78014969 A.U. after 14 cycles Convg = 0.2409D-08 -V/T = 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.015037229 0.005806986 -0.004147910 2 6 -0.003633523 -0.009397729 -0.005671765 3 6 -0.002302976 0.000646138 -0.006524814 4 6 -0.004114847 -0.001551836 -0.000508682 5 6 -0.006312797 -0.005385807 0.009803465 6 6 -0.011516014 -0.015611459 -0.013660116 7 1 -0.005349560 -0.001375593 0.001883201 8 6 0.004456110 -0.003493139 0.008024242 9 16 0.002266042 0.003541132 -0.000255281 10 6 -0.005976995 0.002574680 0.005689332 11 1 0.001070143 -0.002062287 0.002212556 12 1 0.000725112 -0.000643602 0.001546648 13 1 0.002104621 0.000010523 0.000512861 14 1 0.003010366 0.001036284 0.001417433 15 1 0.000487375 -0.000461404 -0.002900930 16 1 0.006220639 0.001668313 -0.000164484 17 6 0.001051532 0.003866576 -0.003680093 18 6 0.042021959 0.023199655 0.038075397 19 8 -0.023677751 0.003854721 -0.027505169 20 6 -0.021897844 -0.004089455 -0.017623651 21 1 0.000504766 -0.000996707 -0.001086353 22 1 -0.003682946 -0.000636407 -0.003135164 23 1 0.002724162 0.000151961 0.000058462 24 6 0.005294246 -0.001064023 0.007057249 25 1 -0.000453371 -0.000393529 0.000752977 26 1 0.000590570 0.001995075 0.002437741 27 6 0.001132320 -0.007501047 0.007637729 28 1 -0.001039365 0.004947718 0.000388207 29 6 -0.003035061 0.001432706 -0.004385356 30 6 0.003535779 -0.003357038 0.004467350 31 6 -0.001332057 0.001957237 -0.005036054 32 1 0.000121117 -0.000265102 -0.001257780 33 1 0.001915413 0.005999777 -0.000534710 34 1 0.001488375 0.003552545 -0.001458420 35 6 0.004519526 -0.001921755 0.008158109 36 1 -0.000109328 -0.001541718 -0.000450117 37 6 -0.000146564 0.001913109 -0.003394400 38 1 -0.000759451 -0.002024569 -0.003652610 39 6 -0.004487728 -0.004814377 0.000645633 40 1 -0.001552157 0.001417010 -0.001593467 41 1 -0.001669657 0.002495242 -0.000387568 42 1 -0.000044473 -0.000923644 0.000433067 43 1 0.000838731 0.000632087 0.000230585 44 1 0.000355356 -0.000762489 0.002357146 45 6 0.006569620 0.004618251 0.001577095 46 16 -0.002749734 -0.000626203 0.005077170 47 1 0.001019085 -0.000470182 -0.000675029 48 1 0.002240096 -0.003185810 -0.002686550 49 1 -0.002611745 -0.002261606 -0.003283619 50 1 -0.001045336 -0.000682107 -0.000330870 51 1 0.000217832 0.000499959 0.001174996 52 1 -0.000768028 0.000429272 0.002673203 53 1 -0.001248813 -0.000746335 0.001699109 ------------------------------------------------------------------- Cartesian Forces: Max 0.042021959 RMS 0.007190314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018427433 RMS 0.003110454 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.11D-02 DEPred=-2.61D-03 R=-8.07D+00 Trust test=-8.07D+00 RLast= 1.62D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.87717. Iteration 1 RMS(Cart)= 0.09248296 RMS(Int)= 0.03411081 Iteration 2 RMS(Cart)= 0.02526478 RMS(Int)= 0.00789121 Iteration 3 RMS(Cart)= 0.01082858 RMS(Int)= 0.00045996 Iteration 4 RMS(Cart)= 0.00033911 RMS(Int)= 0.00040827 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00040827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95508 0.00102 0.00605 0.00000 0.00603 2.96111 R2 3.07208 0.00298 -0.02940 0.00000 -0.02940 3.04268 R3 2.06039 0.00460 0.01286 0.00000 0.01286 2.07324 R4 2.94588 -0.00540 -0.01006 0.00000 -0.00995 2.93594 R5 2.91418 -0.00095 0.00281 0.00000 0.00280 2.91698 R6 3.57988 -0.00345 -0.02388 0.00000 -0.02390 3.55598 R7 3.58663 -0.00465 -0.03232 0.00000 -0.03233 3.55430 R8 2.91229 0.00108 0.00502 0.00000 0.00492 2.91721 R9 2.06521 0.00162 0.00281 0.00000 0.00281 2.06802 R10 2.06213 0.00069 0.00020 0.00000 0.00020 2.06233 R11 2.89449 0.00223 0.00551 0.00000 0.00547 2.89996 R12 2.06385 0.00155 0.00217 0.00000 0.00217 2.06602 R13 2.06316 0.00223 0.00305 0.00000 0.00305 2.06621 R14 2.95335 0.00165 -0.00749 0.00000 -0.00741 2.94594 R15 2.06994 -0.00104 0.00085 0.00000 0.00085 2.07079 R16 2.05288 0.00038 0.00711 0.00000 0.00711 2.05999 R17 2.90497 0.00219 0.00839 0.00000 0.00839 2.91336 R18 2.97313 0.01800 -0.00272 0.00000 -0.00291 2.97022 R19 2.06069 0.00066 0.00089 0.00000 0.00089 2.06158 R20 2.06358 0.00260 0.00259 0.00000 0.00259 2.06617 R21 2.82812 0.00112 0.00816 0.00000 0.00827 2.83639 R22 3.47591 -0.00105 -0.01752 0.00000 -0.01752 3.45838 R23 2.86516 0.00179 0.01063 0.00000 0.01065 2.87582 R24 2.05983 0.00093 0.00277 0.00000 0.00277 2.06260 R25 2.06356 0.00127 0.00064 0.00000 0.00064 2.06420 R26 2.06686 0.00095 -0.00113 0.00000 -0.00113 2.06574 R27 2.06159 0.00051 0.00301 0.00000 0.00301 2.06460 R28 2.05994 0.00157 0.00200 0.00000 0.00200 2.06194 R29 2.31691 0.00581 -0.00175 0.00000 -0.00175 2.31516 R30 2.92995 0.00194 -0.00385 0.00000 -0.00397 2.92598 R31 2.99333 -0.00999 -0.03037 0.00000 -0.03050 2.96283 R32 2.06689 -0.00059 0.00501 0.00000 0.00501 2.07190 R33 2.05003 0.00166 0.00613 0.00000 0.00613 2.05616 R34 2.06144 -0.00092 -0.00363 0.00000 -0.00363 2.05780 R35 2.94633 -0.00433 -0.01312 0.00000 -0.01323 2.93311 R36 2.06025 0.00475 0.00831 0.00000 0.00831 2.06856 R37 2.98162 -0.00025 -0.00262 0.00000 -0.00235 2.97927 R38 2.05372 0.00276 0.00312 0.00000 0.00312 2.05685 R39 2.05645 0.00225 0.00665 0.00000 0.00665 2.06310 R40 2.94083 0.00345 0.00401 0.00000 0.00377 2.94460 R41 2.93325 -0.00058 -0.00873 0.00000 -0.00873 2.92452 R42 2.90263 -0.00215 -0.00583 0.00000 -0.00583 2.89680 R43 2.88239 0.00362 0.00555 0.00000 0.00579 2.88818 R44 2.06913 -0.00018 -0.00175 0.00000 -0.00175 2.06737 R45 2.05595 0.00185 0.00367 0.00000 0.00367 2.05962 R46 2.06463 0.00207 0.00303 0.00000 0.00303 2.06766 R47 2.06804 0.00063 -0.00047 0.00000 -0.00047 2.06757 R48 2.06833 0.00046 -0.00036 0.00000 -0.00036 2.06797 R49 2.05466 0.00154 0.00267 0.00000 0.00267 2.05733 R50 2.06834 0.00024 0.00278 0.00000 0.00278 2.07112 R51 2.88089 -0.00438 -0.00884 0.00000 -0.00886 2.87203 R52 2.05737 0.00219 -0.00093 0.00000 -0.00093 2.05643 R53 2.52822 0.00272 0.00259 0.00000 0.00278 2.53100 R54 3.48150 -0.00093 -0.01908 0.00000 -0.01907 3.46244 R55 2.06385 0.00126 0.00039 0.00000 0.00039 2.06424 R56 2.05979 0.00082 0.00243 0.00000 0.00243 2.06223 A1 1.94274 0.00460 0.03307 0.00000 0.03326 1.97601 A2 1.80144 -0.00053 -0.00727 0.00000 -0.00717 1.79428 A3 1.98540 -0.00267 -0.00439 0.00000 -0.00475 1.98065 A4 1.82199 0.00051 -0.00103 0.00000 -0.00128 1.82071 A5 2.01349 -0.00087 0.00465 0.00000 0.00506 2.01855 A6 1.87642 -0.00104 -0.03188 0.00000 -0.03183 1.84459 A7 1.93060 -0.00131 -0.01784 0.00000 -0.01776 1.91284 A8 1.87096 0.00110 0.01664 0.00000 0.01663 1.88759 A9 2.00730 -0.00079 -0.01015 0.00000 -0.01015 1.99716 A10 1.88630 -0.00063 -0.00523 0.00000 -0.00531 1.88099 A11 1.91664 0.00114 -0.00213 0.00000 -0.00208 1.91456 A12 1.84602 0.00057 0.02065 0.00000 0.02066 1.86668 A13 1.96791 0.00020 0.01693 0.00000 0.01705 1.98496 A14 1.84372 0.00097 0.01353 0.00000 0.01353 1.85725 A15 1.89937 0.00055 0.00374 0.00000 0.00367 1.90304 A16 1.92262 -0.00119 -0.00532 0.00000 -0.00533 1.91728 A17 1.94717 0.00043 -0.01087 0.00000 -0.01087 1.93630 A18 1.87817 -0.00098 -0.01894 0.00000 -0.01891 1.85926 A19 1.94983 0.00056 0.01294 0.00000 0.01302 1.96285 A20 1.92054 -0.00022 0.00357 0.00000 0.00353 1.92407 A21 1.88746 0.00100 0.01029 0.00000 0.01029 1.89775 A22 1.89508 -0.00011 -0.00556 0.00000 -0.00555 1.88953 A23 1.93205 -0.00029 -0.00013 0.00000 -0.00015 1.93190 A24 1.87763 -0.00099 -0.02288 0.00000 -0.02286 1.85477 A25 1.98351 0.00232 0.01341 0.00000 0.01364 1.99715 A26 1.91734 0.00044 -0.00597 0.00000 -0.00603 1.91131 A27 1.93488 -0.00358 -0.01226 0.00000 -0.01222 1.92266 A28 1.89577 -0.00107 0.00300 0.00000 0.00291 1.89868 A29 1.83837 0.00338 0.03439 0.00000 0.03434 1.87271 A30 1.89040 -0.00155 -0.03471 0.00000 -0.03465 1.85575 A31 1.91769 -0.00429 0.01267 0.00000 0.01287 1.93055 A32 1.88518 0.00279 0.00682 0.00000 0.00658 1.89176 A33 1.94848 0.00392 0.02283 0.00000 0.02302 1.97150 A34 1.92854 -0.00123 -0.03221 0.00000 -0.03214 1.89640 A35 1.80058 0.00646 -0.00103 0.00000 -0.00100 1.79958 A36 1.98250 -0.00778 -0.01063 0.00000 -0.01073 1.97177 A37 1.92892 -0.00209 0.00400 0.00000 0.00401 1.93293 A38 1.83704 0.00421 0.02715 0.00000 0.02663 1.86367 A39 1.87080 0.00069 0.02131 0.00000 0.02213 1.89292 A40 1.89200 -0.00093 -0.01625 0.00000 -0.01608 1.87592 A41 1.95372 0.00189 -0.00515 0.00000 -0.00561 1.94811 A42 1.97790 -0.00368 -0.02919 0.00000 -0.02910 1.94880 A43 1.72877 0.00038 -0.01984 0.00000 -0.01981 1.70896 A44 1.88685 -0.00060 -0.01070 0.00000 -0.01062 1.87623 A45 1.92469 0.00076 -0.00133 0.00000 -0.00130 1.92339 A46 1.81354 0.00226 0.05609 0.00000 0.05609 1.86963 A47 1.95977 -0.00075 -0.02001 0.00000 -0.01998 1.93979 A48 1.94698 -0.00056 0.00419 0.00000 0.00421 1.95119 A49 1.92608 -0.00086 -0.02386 0.00000 -0.02382 1.90226 A50 1.94402 0.00043 0.00226 0.00000 0.00227 1.94629 A51 1.90324 0.00346 0.01694 0.00000 0.01694 1.92019 A52 1.95195 0.00102 0.00761 0.00000 0.00761 1.95956 A53 1.88425 -0.00182 -0.01092 0.00000 -0.01092 1.87333 A54 1.89508 -0.00086 -0.00205 0.00000 -0.00204 1.89303 A55 1.88313 -0.00244 -0.01539 0.00000 -0.01539 1.86774 A56 1.97848 0.01720 0.05884 0.00000 0.06340 2.04189 A57 2.12478 0.00302 0.03569 0.00000 0.03854 2.16331 A58 2.01985 -0.01080 0.04191 0.00000 0.04659 2.06644 A59 2.05535 -0.00274 0.00791 0.00000 0.00827 2.06362 A60 1.80656 0.00215 0.00106 0.00000 0.00115 1.80771 A61 1.92673 0.00034 0.02114 0.00000 0.02095 1.94768 A62 1.87283 -0.00367 -0.01703 0.00000 -0.01715 1.85567 A63 1.89156 0.00479 0.02157 0.00000 0.02161 1.91317 A64 1.90458 -0.00128 -0.04477 0.00000 -0.04476 1.85982 A65 1.98258 -0.00738 -0.02404 0.00000 -0.02392 1.95866 A66 1.84164 0.00181 0.01375 0.00000 0.01371 1.85535 A67 1.97239 0.00562 0.00858 0.00000 0.00859 1.98098 A68 1.95663 0.00070 -0.00415 0.00000 -0.00426 1.95237 A69 1.80507 0.00025 -0.01231 0.00000 -0.01233 1.79274 A70 1.90759 -0.00084 0.01845 0.00000 0.01858 1.92617 A71 1.94443 -0.00083 0.00996 0.00000 0.01006 1.95450 A72 1.92827 -0.00032 -0.00191 0.00000 -0.00197 1.92630 A73 1.81218 0.00065 0.00010 0.00000 0.00019 1.81237 A74 1.92997 -0.00211 -0.04657 0.00000 -0.04658 1.88340 A75 1.90383 0.00279 0.04106 0.00000 0.04109 1.94491 A76 1.94220 0.00007 0.00077 0.00000 0.00073 1.94293 A77 1.91178 -0.00019 0.02260 0.00000 0.02256 1.93434 A78 2.01026 0.00043 -0.01140 0.00000 -0.01139 1.99887 A79 1.64733 0.00047 0.00771 0.00000 0.00773 1.65506 A80 1.87603 -0.00084 -0.01007 0.00000 -0.01006 1.86597 A81 1.97934 0.00069 -0.00650 0.00000 -0.00656 1.97278 A82 2.03238 -0.00036 0.00105 0.00000 0.00112 2.03351 A83 1.92381 -0.00056 -0.00749 0.00000 -0.00749 1.91632 A84 1.96498 0.00191 0.01601 0.00000 0.01602 1.98101 A85 1.90440 0.00279 0.02084 0.00000 0.02085 1.92525 A86 1.89160 -0.00131 -0.01329 0.00000 -0.01329 1.87830 A87 1.87896 -0.00062 0.00016 0.00000 0.00016 1.87912 A88 1.89798 -0.00236 -0.01756 0.00000 -0.01753 1.88045 A89 1.92000 0.00045 0.01192 0.00000 0.01193 1.93193 A90 1.92638 -0.00101 -0.00717 0.00000 -0.00718 1.91921 A91 1.96699 0.00265 0.01270 0.00000 0.01271 1.97970 A92 1.87006 0.00038 0.00294 0.00000 0.00294 1.87300 A93 1.88270 -0.00142 -0.00639 0.00000 -0.00638 1.87633 A94 1.89460 -0.00118 -0.01488 0.00000 -0.01488 1.87972 A95 1.95393 -0.00039 -0.01004 0.00000 -0.01017 1.94375 A96 1.80023 0.00003 0.00575 0.00000 0.00592 1.80615 A97 1.93130 0.00256 0.02394 0.00000 0.02404 1.95534 A98 1.94512 -0.00078 -0.01957 0.00000 -0.01955 1.92557 A99 1.88832 -0.00155 -0.01697 0.00000 -0.01698 1.87135 A100 1.94507 0.00028 0.01788 0.00000 0.01784 1.96291 A101 1.87352 -0.00001 -0.01198 0.00000 -0.01212 1.86140 A102 2.12498 0.00426 0.01800 0.00000 0.01882 2.14379 A103 2.21536 -0.00427 0.00574 0.00000 0.00517 2.22053 A104 1.99349 -0.00054 -0.00284 0.00000 -0.00247 1.99102 A105 2.24372 -0.00105 -0.01597 0.00000 -0.01678 2.22694 A106 2.03413 0.00160 0.01592 0.00000 0.01639 2.05052 A107 1.89698 -0.00117 -0.01533 0.00000 -0.01525 1.88173 A108 1.94303 -0.00017 0.00602 0.00000 0.00601 1.94904 A109 1.96116 -0.00083 -0.02142 0.00000 -0.02138 1.93978 A110 1.81088 0.00239 0.05795 0.00000 0.05794 1.86882 A111 1.92111 0.00101 0.00127 0.00000 0.00131 1.92243 A112 1.92462 -0.00096 -0.02394 0.00000 -0.02390 1.90073 A113 1.73288 0.00092 -0.01934 0.00000 -0.01928 1.71360 D1 0.73236 0.00134 0.03924 0.00000 0.03917 0.77154 D2 2.78508 0.00052 0.03277 0.00000 0.03267 2.81774 D3 -1.45122 0.00152 0.06411 0.00000 0.06401 -1.38721 D4 -1.21278 -0.00085 0.03069 0.00000 0.03079 -1.18200 D5 0.83993 -0.00167 0.02422 0.00000 0.02428 0.86421 D6 2.88682 -0.00067 0.05556 0.00000 0.05562 2.94244 D7 3.04286 0.00199 0.07466 0.00000 0.07486 3.11772 D8 -1.18761 0.00117 0.06819 0.00000 0.06835 -1.11926 D9 0.85928 0.00217 0.09953 0.00000 0.09969 0.95897 D10 0.28145 -0.00353 -0.09271 0.00000 -0.09265 0.18880 D11 -1.82346 -0.00121 -0.06513 0.00000 -0.06513 -1.88859 D12 2.26810 0.00403 -0.07255 0.00000 -0.07232 2.19578 D13 2.21350 -0.00194 -0.08747 0.00000 -0.08738 2.12612 D14 0.10858 0.00039 -0.05989 0.00000 -0.05985 0.04873 D15 -2.08303 0.00562 -0.06731 0.00000 -0.06705 -2.15008 D16 -2.01478 -0.00334 -0.12480 0.00000 -0.12460 -2.13938 D17 2.16349 -0.00102 -0.09721 0.00000 -0.09708 2.06641 D18 -0.02813 0.00422 -0.10464 0.00000 -0.10427 -0.13240 D19 -1.24793 -0.00236 0.07908 0.00000 0.07916 -1.16877 D20 0.79128 -0.00214 0.07729 0.00000 0.07726 0.86854 D21 2.90188 -0.00386 0.06905 0.00000 0.06919 2.97107 D22 1.02792 0.00094 0.12906 0.00000 0.12937 1.15729 D23 3.06714 0.00115 0.12727 0.00000 0.12746 -3.08859 D24 -1.10545 -0.00057 0.11903 0.00000 0.11939 -0.98606 D25 3.05210 0.00036 0.10906 0.00000 0.10927 -3.12181 D26 -1.19187 0.00058 0.10727 0.00000 0.10737 -1.08450 D27 0.91873 -0.00114 0.09903 0.00000 0.09930 1.01803 D28 -1.12489 0.00198 0.04885 0.00000 0.04887 -1.07602 D29 0.97580 0.00126 0.06138 0.00000 0.06138 1.03718 D30 2.98818 0.00088 0.04813 0.00000 0.04812 3.03631 D31 3.11502 0.00175 0.04176 0.00000 0.04180 -3.12636 D32 -1.06748 0.00104 0.05429 0.00000 0.05432 -1.01316 D33 0.94490 0.00065 0.04104 0.00000 0.04106 0.98597 D34 1.10915 0.00082 0.02127 0.00000 0.02131 1.13046 D35 -3.07334 0.00010 0.03380 0.00000 0.03382 -3.03953 D36 -1.06096 -0.00028 0.02055 0.00000 0.02056 -1.04040 D37 2.39321 0.00028 0.00450 0.00000 0.00442 2.39763 D38 -1.80854 -0.00101 -0.01038 0.00000 -0.01040 -1.81894 D39 0.24331 0.00030 -0.00476 0.00000 -0.00475 0.23856 D40 -1.91433 -0.00120 0.00160 0.00000 0.00159 -1.91275 D41 2.17802 0.00024 0.03469 0.00000 0.03460 2.21262 D42 0.14663 0.00011 0.03062 0.00000 0.03059 0.17722 D43 0.37601 -0.00048 -0.04673 0.00000 -0.04669 0.32932 D44 -1.73038 -0.00056 -0.05081 0.00000 -0.05079 -1.78117 D45 2.50644 0.00019 -0.03124 0.00000 -0.03122 2.47522 D46 -1.67879 -0.00103 -0.07119 0.00000 -0.07118 -1.74997 D47 2.49801 -0.00111 -0.07527 0.00000 -0.07528 2.42273 D48 0.45164 -0.00036 -0.05570 0.00000 -0.05571 0.39593 D49 2.51963 0.00071 -0.03754 0.00000 -0.03749 2.48215 D50 0.41325 0.00063 -0.04162 0.00000 -0.04159 0.37165 D51 -1.63312 0.00138 -0.02205 0.00000 -0.02202 -1.65514 D52 0.69713 0.00141 0.00055 0.00000 0.00060 0.69772 D53 2.82499 0.00197 0.00940 0.00000 0.00944 2.83442 D54 -1.36946 -0.00194 -0.04418 0.00000 -0.04422 -1.41368 D55 2.81830 0.00141 0.00957 0.00000 0.00961 2.82791 D56 -1.33703 0.00197 0.01841 0.00000 0.01845 -1.31857 D57 0.75171 -0.00194 -0.03517 0.00000 -0.03520 0.71651 D58 -1.40746 -0.00003 -0.02145 0.00000 -0.02142 -1.42889 D59 0.72040 0.00053 -0.01261 0.00000 -0.01258 0.70782 D60 2.80913 -0.00338 -0.06619 0.00000 -0.06624 2.74290 D61 -1.04285 0.00328 0.08114 0.00000 0.08126 -0.96159 D62 1.03566 0.00327 0.07731 0.00000 0.07732 1.11299 D63 -3.12261 -0.00278 0.04882 0.00000 0.04866 -3.07396 D64 3.10055 0.00193 0.07737 0.00000 0.07749 -3.10514 D65 -1.10412 0.00192 0.07354 0.00000 0.07356 -1.03056 D66 1.02079 -0.00413 0.04506 0.00000 0.04489 1.06568 D67 1.07845 0.00251 0.09861 0.00000 0.09873 1.17718 D68 -3.12622 0.00250 0.09478 0.00000 0.09479 -3.03143 D69 -1.00131 -0.00355 0.06629 0.00000 0.06612 -0.93519 D70 3.11320 -0.00177 -0.00514 0.00000 -0.00509 3.10811 D71 1.03544 -0.00199 -0.00393 0.00000 -0.00388 1.03156 D72 -1.04581 -0.00185 -0.00072 0.00000 -0.00067 -1.04648 D73 1.01508 0.00246 -0.00569 0.00000 -0.00578 1.00930 D74 -1.06268 0.00224 -0.00448 0.00000 -0.00457 -1.06725 D75 3.13926 0.00238 -0.00127 0.00000 -0.00136 3.13790 D76 -0.99861 0.00000 0.02216 0.00000 0.02219 -0.97642 D77 -3.07637 -0.00023 0.02336 0.00000 0.02340 -3.05297 D78 1.12556 -0.00009 0.02658 0.00000 0.02662 1.15218 D79 -1.74179 0.00828 0.51188 0.00000 0.51137 -1.23042 D80 2.00359 -0.00429 0.07336 0.00000 0.07328 2.07687 D81 0.31651 0.00881 0.53757 0.00000 0.53734 0.85385 D82 -2.22129 -0.00377 0.09905 0.00000 0.09925 -2.12204 D83 2.40461 0.00740 0.49317 0.00000 0.49292 2.89753 D84 -0.13319 -0.00518 0.05465 0.00000 0.05482 -0.07836 D85 -0.84176 -0.00252 -0.03488 0.00000 -0.03461 -0.87637 D86 2.12752 -0.00235 -0.05252 0.00000 -0.05210 2.07542 D87 -2.95959 -0.00154 -0.05092 0.00000 -0.05090 -3.01049 D88 0.00968 -0.00137 -0.06856 0.00000 -0.06840 -0.05871 D89 1.17720 0.00103 -0.00502 0.00000 -0.00475 1.17244 D90 -2.13671 0.00119 -0.02266 0.00000 -0.02225 -2.15896 D91 -0.66088 0.00001 -0.02365 0.00000 -0.02368 -0.68456 D92 1.48770 -0.00083 -0.05581 0.00000 -0.05580 1.43191 D93 -2.73139 -0.00022 -0.05276 0.00000 -0.05276 -2.78415 D94 0.82740 -0.00078 0.05301 0.00000 0.05301 0.88041 D95 2.81140 0.00133 0.11732 0.00000 0.11733 2.92873 D96 -1.30313 -0.00069 0.07505 0.00000 0.07505 -1.22807 D97 -1.29972 -0.00085 0.07398 0.00000 0.07398 -1.22575 D98 0.68427 0.00126 0.13829 0.00000 0.13830 0.82257 D99 2.85293 -0.00076 0.09603 0.00000 0.09602 2.94895 D100 2.81090 0.00129 0.11665 0.00000 0.11666 2.92756 D101 -1.48829 0.00340 0.18097 0.00000 0.18098 -1.30731 D102 0.68037 0.00138 0.13870 0.00000 0.13871 0.81908 D103 -2.28827 0.00347 0.02633 0.00000 0.02640 -2.26187 D104 1.93236 0.00804 0.04266 0.00000 0.04261 1.97496 D105 -0.10385 0.00822 0.08462 0.00000 0.08457 -0.01928 D106 1.47033 -0.01843 -0.42271 0.00000 -0.42274 1.04759 D107 -0.59223 -0.01385 -0.40638 0.00000 -0.40653 -0.99876 D108 -2.62843 -0.01368 -0.36442 0.00000 -0.36458 -2.99301 D109 -0.68424 -0.00044 -0.03302 0.00000 -0.03337 -0.71760 D110 -2.83437 0.00196 -0.02254 0.00000 -0.02282 -2.85720 D111 1.36532 -0.00131 -0.05960 0.00000 -0.05991 1.30541 D112 1.34271 -0.00206 -0.03954 0.00000 -0.03964 1.30307 D113 -0.80743 0.00034 -0.02906 0.00000 -0.02909 -0.83652 D114 -2.89092 -0.00293 -0.06612 0.00000 -0.06618 -2.95710 D115 -2.88592 -0.00302 -0.09021 0.00000 -0.09033 -2.97625 D116 1.24713 -0.00062 -0.07973 0.00000 -0.07979 1.16734 D117 -0.83636 -0.00389 -0.11679 0.00000 -0.11687 -0.95323 D118 -0.48214 -0.00041 -0.08518 0.00000 -0.08517 -0.56731 D119 -2.63467 0.00312 -0.03129 0.00000 -0.03127 -2.66594 D120 1.56455 0.00284 -0.03131 0.00000 -0.03127 1.53328 D121 1.60364 -0.00280 -0.08722 0.00000 -0.08728 1.51636 D122 -0.54888 0.00073 -0.03333 0.00000 -0.03338 -0.58226 D123 -2.63285 0.00044 -0.03336 0.00000 -0.03337 -2.66622 D124 -2.62665 -0.00331 -0.07459 0.00000 -0.07456 -2.70120 D125 1.50401 0.00022 -0.02070 0.00000 -0.02066 1.48335 D126 -0.57995 -0.00007 -0.02072 0.00000 -0.02065 -0.60061 D127 2.95244 0.00376 0.04622 0.00000 0.04612 2.99856 D128 0.83575 0.00470 0.05028 0.00000 0.05017 0.88593 D129 -1.29320 0.00467 0.04884 0.00000 0.04863 -1.24457 D130 -1.17950 -0.00193 0.01357 0.00000 0.01361 -1.16590 D131 2.98700 -0.00099 0.01763 0.00000 0.01765 3.00465 D132 0.85805 -0.00103 0.01620 0.00000 0.01611 0.87416 D133 0.90740 -0.00138 0.01069 0.00000 0.01067 0.91807 D134 -1.20929 -0.00044 0.01475 0.00000 0.01472 -1.19457 D135 2.94494 -0.00047 0.01331 0.00000 0.01318 2.95812 D136 2.13847 -0.00064 -0.00361 0.00000 -0.00365 2.13482 D137 0.04528 0.00047 0.02111 0.00000 0.02103 0.06631 D138 -2.03677 -0.00109 -0.01566 0.00000 -0.01571 -2.05248 D139 -2.06994 0.00006 0.02866 0.00000 0.02864 -2.04130 D140 2.12005 0.00117 0.05338 0.00000 0.05332 2.17338 D141 0.03801 -0.00040 0.01660 0.00000 0.01658 0.05458 D142 0.06404 -0.00066 -0.00179 0.00000 -0.00180 0.06225 D143 -2.02915 0.00045 0.02293 0.00000 0.02289 -2.00626 D144 2.17199 -0.00112 -0.01385 0.00000 -0.01386 2.15813 D145 -3.09327 -0.00033 -0.10336 0.00000 -0.10337 3.08655 D146 1.07552 0.00044 -0.09184 0.00000 -0.09186 0.98366 D147 -1.03341 0.00025 -0.09504 0.00000 -0.09505 -1.12846 D148 -0.89743 -0.00048 -0.10980 0.00000 -0.10980 -1.00723 D149 -3.01183 0.00029 -0.09828 0.00000 -0.09829 -3.11012 D150 1.16242 0.00011 -0.10148 0.00000 -0.10148 1.06094 D151 1.37468 -0.00112 -0.12154 0.00000 -0.12152 1.25316 D152 -0.73972 -0.00035 -0.11002 0.00000 -0.11001 -0.84973 D153 -2.84865 -0.00054 -0.11323 0.00000 -0.11320 -2.96185 D154 -3.09796 -0.00049 0.00524 0.00000 0.00521 -3.09275 D155 1.12523 -0.00061 -0.00129 0.00000 -0.00132 1.12391 D156 -0.99624 -0.00021 0.01429 0.00000 0.01424 -0.98200 D157 1.04926 0.00010 -0.00871 0.00000 -0.00870 1.04056 D158 -1.01074 -0.00003 -0.01524 0.00000 -0.01524 -1.02598 D159 -3.13221 0.00038 0.00034 0.00000 0.00033 -3.13188 D160 -1.19275 0.00019 0.00810 0.00000 0.00815 -1.18460 D161 3.03044 0.00006 0.00157 0.00000 0.00162 3.03205 D162 0.90897 0.00047 0.01715 0.00000 0.01718 0.92615 D163 -0.85879 0.00138 -0.00009 0.00000 0.00002 -0.85877 D164 1.91621 0.00019 0.03168 0.00000 0.03170 1.94791 D165 1.12207 0.00160 0.02739 0.00000 0.02745 1.14952 D166 -2.38612 0.00041 0.05915 0.00000 0.05913 -2.32699 D167 -2.97027 0.00072 0.00816 0.00000 0.00822 -2.96205 D168 -0.19527 -0.00047 0.03992 0.00000 0.03989 -0.15538 D169 0.53447 -0.00156 -0.01656 0.00000 -0.01655 0.51791 D170 -2.21593 -0.00269 -0.05322 0.00000 -0.05352 -2.26944 D171 -1.56477 -0.00072 0.00154 0.00000 0.00162 -1.56315 D172 1.96802 -0.00185 -0.03513 0.00000 -0.03535 1.93267 D173 2.60696 0.00161 0.02456 0.00000 0.02465 2.63160 D174 -0.14344 0.00047 -0.01211 0.00000 -0.01232 -0.15575 D175 -2.54089 -0.00350 -0.05445 0.00000 -0.05440 -2.59529 D176 0.42499 -0.00351 -0.07433 0.00000 -0.07410 0.35089 D177 0.15840 -0.00344 -0.01878 0.00000 -0.01870 0.13970 D178 3.12429 -0.00346 -0.03866 0.00000 -0.03841 3.08587 D179 -0.59917 0.00026 -0.04660 0.00000 -0.04666 -0.64583 D180 -2.66843 -0.00024 -0.07695 0.00000 -0.07698 -2.74541 D181 1.55553 -0.00090 -0.08204 0.00000 -0.08204 1.47349 Item Value Threshold Converged? Maximum Force 0.018427 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.781348 0.001800 NO RMS Displacement 0.110562 0.001200 NO Predicted change in Energy=-4.440547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855274 0.134164 -0.666335 2 6 0 -2.390793 0.140047 -0.354108 3 6 0 -2.982826 1.524621 -0.693433 4 6 0 -2.377666 2.678771 0.134091 5 6 0 -1.031099 2.303154 0.767052 6 6 0 -0.098401 1.459932 -0.154521 7 1 0 -0.829308 0.212161 -1.760364 8 6 0 -0.159172 -1.212082 -0.324530 9 16 0 -3.220596 -1.128412 -1.469188 10 6 0 -4.343710 -1.861967 -0.224291 11 1 0 -2.791177 1.690381 -1.758043 12 1 0 -4.067097 1.486763 -0.575378 13 1 0 -3.063044 2.970182 0.934480 14 1 0 -2.270189 3.554819 -0.511271 15 1 0 -0.500965 3.214060 1.067073 16 1 0 -1.192032 1.727842 1.678883 17 6 0 0.279196 2.309755 -1.384155 18 6 0 1.129977 1.144777 0.774048 19 8 0 0.884264 0.709153 1.892439 20 6 0 2.588733 1.545328 0.443881 21 1 0 -0.157216 -1.383556 0.752850 22 1 0 -0.759720 -2.003026 -0.781921 23 1 0 1.287267 -0.885690 -1.928759 24 6 0 3.699867 0.443125 0.537287 25 1 0 2.830178 2.291937 1.209631 26 1 0 2.657172 2.052570 -0.516290 27 6 0 3.514510 -0.473818 1.775825 28 1 0 4.657246 0.973244 0.562206 29 6 0 3.671240 -0.581551 -0.660528 30 6 0 4.907739 -1.511271 -0.619049 31 6 0 3.645663 0.064717 -2.050322 32 1 0 4.842687 -2.250427 -1.422957 33 1 0 3.080728 0.061907 2.618157 34 1 0 4.476267 -0.879751 2.095436 35 6 0 2.565094 -1.599866 1.267242 36 1 0 3.020134 -2.589817 1.386084 37 6 0 2.386753 -1.274274 -0.206534 38 1 0 1.620595 -1.612476 1.807591 39 6 0 1.234018 -1.181667 -0.882164 40 1 0 5.012224 -2.053913 0.320374 41 1 0 5.823385 -0.932523 -0.773418 42 1 0 3.576628 -0.699102 -2.830635 43 1 0 4.572279 0.621439 -2.220574 44 1 0 2.814744 0.753723 -2.192081 45 6 0 -3.574942 -1.957745 1.085576 46 16 0 -2.826146 -0.318714 1.417226 47 1 0 -5.236915 -1.244734 -0.112301 48 1 0 -4.636335 -2.846638 -0.595742 49 1 0 -4.235622 -2.184405 1.925427 50 1 0 -2.797782 -2.721899 1.030864 51 1 0 0.768269 3.242662 -1.091843 52 1 0 -0.619678 2.575446 -1.945473 53 1 0 0.937579 1.774696 -2.070313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4376990 0.1573183 0.1465372 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2528.7471149761 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.80163653 A.U. after 13 cycles Convg = 0.9140D-08 -V/T = 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001711953 0.000389794 -0.003662276 2 6 -0.000357742 0.000049592 0.000979130 3 6 -0.000147937 0.000231652 -0.002453402 4 6 -0.001455614 0.000079859 -0.000653053 5 6 -0.000727763 -0.000488753 0.001656592 6 6 0.000544719 0.001117316 0.000126178 7 1 -0.001524502 0.000393055 0.000663300 8 6 0.000023757 -0.000537969 0.000968855 9 16 -0.000049078 0.000524656 0.000361719 10 6 0.000603766 0.000873581 -0.000193501 11 1 -0.000433033 -0.000218414 0.001097067 12 1 0.000635216 -0.000820547 0.000236694 13 1 0.000977125 -0.000182971 -0.000424339 14 1 0.000544757 0.000401194 0.000973644 15 1 0.000458062 0.000685402 -0.000168110 16 1 0.000675678 0.000470001 -0.000486597 17 6 0.000411434 0.000239796 -0.001727684 18 6 -0.001223286 -0.000327788 -0.000520653 19 8 -0.000361368 -0.000018511 0.001063036 20 6 0.000069223 -0.001231227 -0.001678924 21 1 0.000694848 -0.000093455 0.000164433 22 1 -0.001054635 -0.000921495 -0.000678012 23 1 0.000283714 0.000138000 0.000828225 24 6 0.000892490 -0.000979699 0.000011553 25 1 0.000577350 0.000781621 0.000291799 26 1 -0.000125432 -0.000132569 0.000926146 27 6 -0.000337234 -0.000531039 0.001060896 28 1 -0.000349934 0.001585796 0.000460902 29 6 0.000284796 -0.001059567 -0.000664667 30 6 0.000872325 -0.000099633 0.000584308 31 6 0.000094860 0.000466659 -0.001169665 32 1 -0.000590865 -0.000383850 0.000029216 33 1 0.000717639 0.000352370 0.000021610 34 1 -0.000492973 0.000978146 -0.000079629 35 6 0.000532799 -0.000271658 0.001541021 36 1 -0.000432542 -0.000400547 -0.000261250 37 6 -0.001319601 0.001573569 -0.000769578 38 1 0.000693880 -0.000501176 -0.000558626 39 6 0.000602726 -0.001473893 0.000262896 40 1 -0.000101826 0.000054859 -0.000805444 41 1 -0.000199810 0.001045057 0.000453502 42 1 -0.000665731 -0.000620096 -0.000034416 43 1 -0.000097762 0.000677859 0.000413666 44 1 0.000816707 -0.000588169 0.000566156 45 6 -0.000528499 -0.000407672 0.000907904 46 16 -0.000129085 -0.000702823 0.000239436 47 1 0.000726775 -0.000340684 -0.000050489 48 1 -0.000875994 -0.000614714 -0.000396813 49 1 0.000840719 -0.000313904 -0.000733609 50 1 -0.000746595 0.000104640 -0.000297264 51 1 0.000385012 0.001082300 0.000680106 52 1 -0.000024373 -0.000218987 0.000750267 53 1 -0.001319118 0.000185039 0.000147746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662276 RMS 0.000790414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002319939 RMS 0.000492839 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00242 0.00244 0.00309 Eigenvalues --- 0.00374 0.00388 0.00526 0.00637 0.00713 Eigenvalues --- 0.00918 0.01194 0.01390 0.01476 0.01745 Eigenvalues --- 0.01846 0.02279 0.02561 0.02700 0.03077 Eigenvalues --- 0.03484 0.03488 0.03505 0.03822 0.03966 Eigenvalues --- 0.04102 0.04196 0.04331 0.04391 0.04593 Eigenvalues --- 0.04744 0.04795 0.04890 0.04935 0.05037 Eigenvalues --- 0.05175 0.05189 0.05213 0.05236 0.05417 Eigenvalues --- 0.05451 0.05528 0.05554 0.05588 0.05624 Eigenvalues --- 0.05625 0.05739 0.05893 0.06104 0.06149 Eigenvalues --- 0.06386 0.06860 0.06913 0.07136 0.07521 Eigenvalues --- 0.08078 0.08265 0.08330 0.08472 0.08537 Eigenvalues --- 0.08604 0.08763 0.09030 0.09503 0.09699 Eigenvalues --- 0.09940 0.10013 0.10296 0.10372 0.10886 Eigenvalues --- 0.10961 0.11028 0.11445 0.11925 0.12223 Eigenvalues --- 0.12634 0.13835 0.15232 0.15581 0.15731 Eigenvalues --- 0.15937 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16044 0.16070 0.17571 Eigenvalues --- 0.18967 0.19394 0.19670 0.20482 0.20559 Eigenvalues --- 0.21333 0.22109 0.23160 0.23597 0.24169 Eigenvalues --- 0.24832 0.24883 0.24929 0.25545 0.26039 Eigenvalues --- 0.26436 0.26783 0.26937 0.27019 0.27482 Eigenvalues --- 0.27565 0.27852 0.28008 0.28118 0.28281 Eigenvalues --- 0.28564 0.28770 0.28804 0.29395 0.30057 Eigenvalues --- 0.31208 0.31322 0.31767 0.31783 0.31809 Eigenvalues --- 0.31852 0.31930 0.31938 0.31974 0.32027 Eigenvalues --- 0.32058 0.32091 0.32148 0.32165 0.32185 Eigenvalues --- 0.32196 0.32212 0.32223 0.32229 0.32279 Eigenvalues --- 0.32293 0.32346 0.32514 0.32603 0.32691 Eigenvalues --- 0.32779 0.32813 0.32867 0.32967 0.33315 Eigenvalues --- 0.33914 0.54675 0.99016 RFO step: Lambda=-7.64851541D-04 EMin= 2.26754844D-03 Quartic linear search produced a step of -0.04877. Iteration 1 RMS(Cart)= 0.05159042 RMS(Int)= 0.00051550 Iteration 2 RMS(Cart)= 0.00109680 RMS(Int)= 0.00005100 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96111 0.00024 0.00004 0.00086 0.00080 2.96191 R2 3.04268 0.00181 -0.00020 0.00602 0.00569 3.04836 R3 2.07324 0.00108 0.00009 0.00216 0.00225 2.07549 R4 2.93594 -0.00103 -0.00007 -0.00229 -0.00236 2.93358 R5 2.91698 -0.00029 0.00002 0.00001 0.00008 2.91705 R6 3.55598 -0.00016 -0.00016 0.00083 0.00067 3.55665 R7 3.55430 -0.00006 -0.00022 0.00211 0.00189 3.55619 R8 2.91721 0.00071 0.00004 0.00287 0.00297 2.92018 R9 2.06802 0.00119 0.00002 0.00314 0.00316 2.07118 R10 2.06233 0.00097 0.00000 0.00276 0.00276 2.06508 R11 2.89996 0.00014 0.00004 -0.00032 -0.00024 2.89972 R12 2.06602 0.00108 0.00001 0.00290 0.00292 2.06894 R13 2.06621 0.00111 0.00002 0.00292 0.00295 2.06916 R14 2.94594 0.00045 -0.00006 0.00043 0.00042 2.94636 R15 2.07079 0.00071 0.00001 0.00191 0.00191 2.07270 R16 2.05999 0.00058 0.00005 0.00111 0.00115 2.06115 R17 2.91336 0.00004 0.00006 -0.00046 -0.00040 2.91296 R18 2.97022 -0.00141 -0.00001 -0.00436 -0.00441 2.96581 R19 2.06158 0.00009 0.00001 0.00033 0.00033 2.06192 R20 2.06617 0.00137 0.00002 0.00361 0.00362 2.06979 R21 2.83639 0.00017 0.00005 0.00033 0.00037 2.83676 R22 3.45838 0.00056 -0.00012 0.00312 0.00300 3.46139 R23 2.87582 -0.00046 0.00007 -0.00216 -0.00210 2.87372 R24 2.06260 0.00078 0.00002 0.00205 0.00207 2.06467 R25 2.06420 0.00111 0.00000 0.00306 0.00306 2.06726 R26 2.06574 0.00130 -0.00001 0.00367 0.00366 2.06940 R27 2.06460 0.00052 0.00002 0.00127 0.00129 2.06589 R28 2.06194 0.00133 0.00001 0.00344 0.00345 2.06540 R29 2.31516 -0.00112 -0.00001 -0.00088 -0.00089 2.31427 R30 2.92598 -0.00095 -0.00002 -0.00315 -0.00317 2.92280 R31 2.96283 -0.00121 -0.00020 -0.00195 -0.00216 2.96067 R32 2.07190 0.00093 0.00003 0.00219 0.00222 2.07412 R33 2.05616 0.00095 0.00004 0.00210 0.00215 2.05831 R34 2.05780 0.00063 -0.00002 0.00196 0.00194 2.05974 R35 2.93311 -0.00087 -0.00008 -0.00273 -0.00282 2.93029 R36 2.06856 0.00167 0.00006 0.00406 0.00411 2.07267 R37 2.97927 -0.00010 -0.00003 0.00026 0.00026 2.97953 R38 2.05685 0.00072 0.00002 0.00188 0.00190 2.05874 R39 2.06310 0.00102 0.00005 0.00236 0.00241 2.06551 R40 2.94460 0.00104 0.00004 0.00263 0.00268 2.94728 R41 2.92452 0.00021 -0.00006 0.00136 0.00130 2.92582 R42 2.89680 -0.00022 -0.00004 -0.00016 -0.00020 2.89660 R43 2.88818 -0.00029 0.00003 -0.00010 -0.00006 2.88812 R44 2.06737 0.00071 -0.00001 0.00216 0.00215 2.06952 R45 2.05962 0.00079 0.00003 0.00193 0.00196 2.06158 R46 2.06766 0.00114 0.00002 0.00293 0.00295 2.07061 R47 2.06757 0.00091 0.00000 0.00259 0.00258 2.07015 R48 2.06797 0.00079 0.00000 0.00227 0.00227 2.07024 R49 2.05733 0.00114 0.00002 0.00288 0.00289 2.06022 R50 2.07112 0.00048 0.00002 0.00118 0.00120 2.07232 R51 2.87203 -0.00058 -0.00006 -0.00010 -0.00015 2.87188 R52 2.05643 0.00102 -0.00001 0.00291 0.00290 2.05933 R53 2.53100 0.00151 0.00001 0.00259 0.00264 2.53364 R54 3.46244 0.00040 -0.00013 0.00317 0.00303 3.46547 R55 2.06424 0.00114 0.00000 0.00316 0.00316 2.06740 R56 2.06223 0.00079 0.00002 0.00209 0.00211 2.06433 A1 1.97601 0.00042 0.00022 0.00894 0.00882 1.98483 A2 1.79428 0.00015 -0.00005 0.00069 0.00070 1.79498 A3 1.98065 0.00000 -0.00001 0.00627 0.00646 1.98711 A4 1.82071 -0.00033 0.00001 -0.00922 -0.00918 1.81153 A5 2.01855 0.00011 0.00001 0.00025 0.00016 2.01871 A6 1.84459 -0.00047 -0.00022 -0.01068 -0.01095 1.83364 A7 1.91284 -0.00015 -0.00013 0.00608 0.00569 1.91853 A8 1.88759 0.00010 0.00011 -0.00430 -0.00405 1.88354 A9 1.99716 0.00037 -0.00007 0.00479 0.00472 2.00188 A10 1.88099 0.00003 -0.00003 -0.00365 -0.00361 1.87738 A11 1.91456 0.00001 -0.00002 0.00101 0.00105 1.91561 A12 1.86668 -0.00038 0.00014 -0.00484 -0.00475 1.86193 A13 1.98496 0.00027 0.00011 0.00798 0.00795 1.99291 A14 1.85725 0.00009 0.00009 -0.00353 -0.00337 1.85387 A15 1.90304 0.00002 0.00003 0.00109 0.00112 1.90416 A16 1.91728 -0.00047 -0.00004 -0.00506 -0.00511 1.91217 A17 1.93630 0.00012 -0.00007 0.00067 0.00066 1.93697 A18 1.85926 -0.00006 -0.00013 -0.00194 -0.00209 1.85717 A19 1.96285 0.00029 0.00008 0.00631 0.00621 1.96906 A20 1.92407 -0.00014 0.00003 -0.00034 -0.00027 1.92380 A21 1.89775 0.00014 0.00007 -0.00193 -0.00179 1.89596 A22 1.88953 0.00011 -0.00004 0.00049 0.00051 1.89004 A23 1.93190 -0.00037 0.00000 -0.00387 -0.00382 1.92808 A24 1.85477 -0.00006 -0.00016 -0.00108 -0.00127 1.85350 A25 1.99715 -0.00003 0.00008 0.00048 0.00044 1.99759 A26 1.91131 0.00020 -0.00004 0.00202 0.00207 1.91338 A27 1.92266 -0.00023 -0.00009 -0.00095 -0.00107 1.92159 A28 1.89868 0.00007 0.00003 0.00214 0.00219 1.90087 A29 1.87271 0.00028 0.00024 -0.00155 -0.00127 1.87144 A30 1.85575 -0.00031 -0.00024 -0.00241 -0.00266 1.85309 A31 1.93055 -0.00039 0.00008 0.00273 0.00266 1.93322 A32 1.89176 0.00040 0.00006 0.00096 0.00097 1.89273 A33 1.97150 0.00057 0.00015 -0.00272 -0.00262 1.96888 A34 1.89640 0.00042 -0.00022 0.00725 0.00711 1.90351 A35 1.79958 0.00047 -0.00001 0.00703 0.00715 1.80673 A36 1.97177 -0.00148 -0.00007 -0.01435 -0.01448 1.95729 A37 1.93293 -0.00046 0.00003 -0.00505 -0.00500 1.92793 A38 1.86367 0.00139 0.00021 0.00615 0.00640 1.87007 A39 1.89292 -0.00161 0.00011 -0.01003 -0.01000 1.88292 A40 1.87592 -0.00026 -0.00012 0.00256 0.00243 1.87835 A41 1.94811 0.00122 -0.00001 0.00480 0.00470 1.95281 A42 1.94880 -0.00027 -0.00020 0.00169 0.00157 1.95038 A43 1.70896 0.00029 -0.00014 0.00414 0.00401 1.71297 A44 1.87623 -0.00013 -0.00008 0.00051 0.00041 1.87664 A45 1.92339 0.00010 -0.00001 0.00259 0.00258 1.92597 A46 1.86963 0.00011 0.00038 -0.00582 -0.00543 1.86420 A47 1.93979 -0.00002 -0.00014 0.00175 0.00162 1.94140 A48 1.95119 -0.00014 0.00003 -0.00203 -0.00201 1.94918 A49 1.90226 0.00009 -0.00016 0.00275 0.00258 1.90485 A50 1.94629 0.00024 0.00002 0.00096 0.00097 1.94726 A51 1.92019 0.00090 0.00012 0.00458 0.00469 1.92488 A52 1.95956 -0.00048 0.00005 -0.00395 -0.00389 1.95567 A53 1.87333 -0.00038 -0.00007 0.00047 0.00039 1.87372 A54 1.89303 -0.00010 -0.00001 -0.00225 -0.00227 1.89076 A55 1.86774 -0.00021 -0.00011 0.00028 0.00018 1.86792 A56 2.04189 0.00125 0.00018 0.00283 0.00301 2.04490 A57 2.16331 -0.00232 0.00011 -0.00817 -0.00812 2.15519 A58 2.06644 0.00100 0.00006 0.00240 0.00245 2.06889 A59 2.06362 -0.00005 0.00004 -0.00410 -0.00420 2.05942 A60 1.80771 0.00021 0.00000 0.00470 0.00474 1.81245 A61 1.94768 -0.00006 0.00015 -0.00336 -0.00318 1.94450 A62 1.85567 0.00007 -0.00011 0.00422 0.00418 1.85986 A63 1.91317 -0.00003 0.00015 -0.00275 -0.00262 1.91055 A64 1.85982 -0.00013 -0.00031 0.00314 0.00283 1.86265 A65 1.95866 -0.00034 -0.00017 -0.00345 -0.00362 1.95504 A66 1.85535 0.00025 0.00010 0.00349 0.00359 1.85895 A67 1.98098 0.00001 0.00006 0.00009 0.00012 1.98110 A68 1.95237 0.00005 -0.00002 0.00105 0.00105 1.95342 A69 1.79274 0.00006 -0.00008 -0.00217 -0.00228 1.79046 A70 1.92617 -0.00004 0.00012 0.00084 0.00098 1.92714 A71 1.95450 -0.00020 0.00006 -0.00454 -0.00447 1.95003 A72 1.92630 -0.00010 -0.00001 -0.00042 -0.00040 1.92590 A73 1.81237 -0.00012 0.00000 -0.00070 -0.00079 1.81158 A74 1.88340 -0.00005 -0.00032 0.00345 0.00312 1.88652 A75 1.94491 0.00015 0.00028 -0.00256 -0.00226 1.94266 A76 1.94293 0.00032 0.00001 0.00460 0.00462 1.94755 A77 1.93434 -0.00039 0.00016 -0.00575 -0.00560 1.92873 A78 1.99887 0.00015 -0.00008 0.00087 0.00081 1.99968 A79 1.65506 0.00022 0.00005 0.00426 0.00428 1.65934 A80 1.86597 0.00006 -0.00007 -0.00066 -0.00074 1.86523 A81 1.97278 0.00033 -0.00004 0.00352 0.00351 1.97629 A82 2.03351 -0.00038 0.00000 -0.00213 -0.00213 2.03137 A83 1.91632 0.00007 -0.00005 0.00082 0.00077 1.91709 A84 1.98101 0.00002 0.00011 -0.00132 -0.00121 1.97980 A85 1.92525 0.00015 0.00014 -0.00038 -0.00024 1.92502 A86 1.87830 -0.00013 -0.00009 -0.00044 -0.00053 1.87778 A87 1.87912 -0.00004 0.00000 0.00024 0.00024 1.87936 A88 1.88045 -0.00007 -0.00012 0.00114 0.00102 1.88148 A89 1.93193 -0.00021 0.00008 -0.00231 -0.00223 1.92970 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-0.00523 -0.00566 2.06975 D87 -3.01049 0.00033 -0.00035 0.01084 0.01054 -2.99995 D88 -0.05871 0.00020 -0.00048 0.00482 0.00436 -0.05435 D89 1.17244 0.00000 -0.00005 0.00308 0.00305 1.17549 D90 -2.15896 -0.00014 -0.00017 -0.00295 -0.00314 -2.16210 D91 -0.68456 -0.00014 -0.00016 -0.00083 -0.00100 -0.68555 D92 1.43191 -0.00019 -0.00038 0.00315 0.00277 1.43468 D93 -2.78415 0.00004 -0.00036 0.00446 0.00410 -2.78006 D94 0.88041 -0.00007 0.00036 -0.00959 -0.00923 0.87118 D95 2.92873 -0.00014 0.00080 -0.01756 -0.01675 2.91197 D96 -1.22807 -0.00008 0.00051 -0.01391 -0.01339 -1.24146 D97 -1.22575 -0.00010 0.00051 -0.01413 -0.01363 -1.23937 D98 0.82257 -0.00017 0.00094 -0.02210 -0.02115 0.80142 D99 2.94895 -0.00011 0.00066 -0.01845 -0.01779 2.93117 D100 2.92756 -0.00010 0.00080 -0.01748 -0.01669 2.91087 D101 -1.30731 -0.00017 0.00124 -0.02545 -0.02421 -1.33152 D102 0.81908 -0.00011 0.00095 -0.02180 -0.02085 0.79823 D103 -2.26187 -0.00005 0.00018 -0.01047 -0.01021 -2.27208 D104 1.97496 -0.00026 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0.00094 1.04149 D158 -1.02598 0.00020 -0.00010 0.00143 0.00134 -1.02464 D159 -3.13188 0.00014 0.00000 -0.00092 -0.00091 -3.13278 D160 -1.18460 -0.00001 0.00005 -0.00159 -0.00155 -1.18615 D161 3.03205 -0.00002 0.00001 -0.00114 -0.00115 3.03091 D162 0.92615 -0.00008 0.00012 -0.00349 -0.00339 0.92276 D163 -0.85877 0.00019 -0.00001 0.01306 0.01308 -0.84569 D164 1.94791 0.00008 0.00022 0.00611 0.00633 1.95424 D165 1.14952 -0.00004 0.00018 0.00978 0.01000 1.15952 D166 -2.32699 -0.00015 0.00041 0.00283 0.00325 -2.32374 D167 -2.96205 0.00003 0.00005 0.01019 0.01026 -2.95179 D168 -0.15538 -0.00008 0.00027 0.00324 0.00352 -0.15186 D169 0.51791 -0.00034 -0.00011 -0.02226 -0.02237 0.49555 D170 -2.26944 -0.00009 -0.00035 -0.01438 -0.01470 -2.28414 D171 -1.56315 -0.00039 0.00001 -0.02396 -0.02395 -1.58711 D172 1.93267 -0.00013 -0.00023 -0.01609 -0.01629 1.91639 D173 2.63160 -0.00017 0.00016 -0.02164 -0.02149 2.61011 D174 -0.15575 0.00009 -0.00007 -0.01376 -0.01382 -0.16958 D175 -2.59529 -0.00041 -0.00037 0.00065 0.00035 -2.59493 D176 0.35089 -0.00053 -0.00052 -0.00534 -0.00582 0.34507 D177 0.13970 -0.00061 -0.00013 -0.00718 -0.00727 0.13243 D178 3.08587 -0.00073 -0.00028 -0.01317 -0.01344 3.07243 D179 -0.64583 -0.00019 -0.00032 0.01136 0.01106 -0.63477 D180 -2.74541 0.00000 -0.00052 0.01628 0.01577 -2.72964 D181 1.47349 -0.00019 -0.00056 0.01581 0.01526 1.48875 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.283249 0.001800 NO RMS Displacement 0.051502 0.001200 NO Predicted change in Energy=-4.124710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851080 0.102657 -0.618412 2 6 0 -2.392628 0.137793 -0.337225 3 6 0 -2.963334 1.523565 -0.707023 4 6 0 -2.347411 2.695216 0.090346 5 6 0 -0.993332 2.340438 0.718981 6 6 0 -0.079916 1.448770 -0.176304 7 1 0 -0.802511 0.121358 -1.715481 8 6 0 -0.168126 -1.229359 -0.207080 9 16 0 -3.214588 -1.132239 -1.456913 10 6 0 -4.389325 -1.831382 -0.237787 11 1 0 -2.763285 1.661769 -1.775733 12 1 0 -4.050343 1.503722 -0.596485 13 1 0 -3.026589 3.006930 0.890478 14 1 0 -2.245657 3.557272 -0.577053 15 1 0 -0.452854 3.260343 0.973310 16 1 0 -1.144419 1.807222 1.658398 17 6 0 0.299364 2.233525 -1.447695 18 6 0 1.164459 1.164998 0.737014 19 8 0 0.943937 0.786069 1.880503 20 6 0 2.610820 1.557471 0.354616 21 1 0 -0.152496 -1.330434 0.879235 22 1 0 -0.781631 -2.043775 -0.607070 23 1 0 1.249226 -0.999180 -1.852916 24 6 0 3.725433 0.462754 0.472289 25 1 0 2.868381 2.344865 1.074579 26 1 0 2.651246 2.011796 -0.634490 27 6 0 3.576572 -0.381832 1.764187 28 1 0 4.686043 0.990918 0.436758 29 6 0 3.656170 -0.629835 -0.662357 30 6 0 4.896446 -1.554579 -0.601355 31 6 0 3.590855 -0.066641 -2.086459 32 1 0 4.824349 -2.324752 -1.376580 33 1 0 3.177466 0.208526 2.588245 34 1 0 4.546714 -0.780872 2.071240 35 6 0 2.592139 -1.519614 1.353331 36 1 0 3.029264 -2.510257 1.526915 37 6 0 2.383836 -1.292103 -0.134769 38 1 0 1.659845 -1.475915 1.915897 39 6 0 1.215283 -1.237243 -0.789805 40 1 0 5.012692 -2.061817 0.357471 41 1 0 5.809570 -0.978559 -0.788457 42 1 0 3.501319 -0.877770 -2.817293 43 1 0 4.512337 0.479516 -2.316138 44 1 0 2.753012 0.612368 -2.246314 45 6 0 -3.663668 -1.925741 1.095280 46 16 0 -2.880430 -0.300997 1.426546 47 1 0 -5.277714 -1.200051 -0.160914 48 1 0 -4.681426 -2.817860 -0.609621 49 1 0 -4.358541 -2.114183 1.919005 50 1 0 -2.907355 -2.713824 1.079459 51 1 0 0.807168 3.172788 -1.204559 52 1 0 -0.597829 2.486236 -2.018934 53 1 0 0.947477 1.653702 -2.109750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4385946 0.1561636 0.1455879 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2525.5458278828 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.80173871 A.U. after 11 cycles Convg = 0.2789D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000914765 -0.000281311 -0.000034739 2 6 0.000109129 -0.000276461 0.000291961 3 6 -0.000322566 0.000440891 -0.000699556 4 6 -0.000454894 -0.000476956 -0.000111805 5 6 -0.001652092 -0.000573760 0.000160916 6 6 -0.000560618 0.000561189 -0.000097312 7 1 -0.000425362 -0.000068231 0.000308327 8 6 0.000949969 -0.000303111 0.000036458 9 16 -0.000377960 0.000642491 -0.000176466 10 6 -0.000179121 0.000132508 0.000492445 11 1 0.000100170 0.000018912 0.000215535 12 1 0.000116528 0.000082213 0.000266592 13 1 0.000101971 -0.000074165 -0.000076622 14 1 0.000303417 -0.000105721 0.000119005 15 1 0.000061395 0.000022344 -0.000194282 16 1 0.000302506 0.000003159 -0.000762518 17 6 0.000799744 -0.000369628 -0.000199285 18 6 0.001550924 0.000443640 0.000417452 19 8 0.000341038 -0.000385153 -0.000094751 20 6 -0.001402336 -0.000877533 -0.000622491 21 1 -0.000052040 -0.000126303 0.000010015 22 1 -0.000324880 -0.000088730 -0.000289404 23 1 0.000243200 -0.000066546 -0.000012858 24 6 0.000814349 -0.000184942 0.000345477 25 1 0.000030635 0.000132363 0.000284472 26 1 0.000085897 0.000727967 -0.000167312 27 6 0.000321866 -0.000845592 0.000267023 28 1 -0.000140229 0.000219913 0.000038724 29 6 -0.000319678 -0.000132125 -0.000293348 30 6 0.000207369 -0.000248668 0.000319444 31 6 -0.000162492 0.000297394 -0.000338038 32 1 0.000010332 0.000065120 -0.000119537 33 1 0.000011473 0.000515219 -0.000288886 34 1 0.000095216 0.000055437 -0.000104842 35 6 -0.000910036 -0.000041670 0.000267213 36 1 -0.000135407 -0.000031386 -0.000232957 37 6 0.000613131 0.000953225 -0.000268067 38 1 -0.000409107 0.000124645 -0.000000038 39 6 -0.000613085 -0.000552407 0.000288970 40 1 -0.000167380 -0.000031113 -0.000141448 41 1 -0.000076982 0.000141253 -0.000065019 42 1 0.000065876 -0.000086176 0.000054076 43 1 0.000051022 -0.000013882 0.000011365 44 1 -0.000052530 -0.000007594 0.000116022 45 6 0.000045562 0.000307530 -0.000078429 46 16 0.000375998 0.001016026 0.000922459 47 1 -0.000022331 -0.000032642 -0.000054502 48 1 0.000163227 -0.000154956 -0.000160984 49 1 -0.000182714 -0.000048381 -0.000151967 50 1 -0.000022400 -0.000058400 -0.000037737 51 1 0.000078462 -0.000223951 0.000147200 52 1 -0.000090782 -0.000011868 0.000441502 53 1 0.000191852 -0.000124077 0.000052547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652092 RMS 0.000403990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001386397 RMS 0.000297410 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 DE= -1.02D-04 DEPred=-4.12D-04 R= 2.48D-01 Trust test= 2.48D-01 RLast= 2.63D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00242 0.00258 0.00313 Eigenvalues --- 0.00376 0.00401 0.00539 0.00659 0.00760 Eigenvalues --- 0.00915 0.01196 0.01396 0.01486 0.01751 Eigenvalues --- 0.01826 0.02247 0.02648 0.02692 0.03137 Eigenvalues --- 0.03452 0.03486 0.03581 0.03821 0.04002 Eigenvalues --- 0.04114 0.04258 0.04313 0.04422 0.04627 Eigenvalues --- 0.04727 0.04768 0.04894 0.04945 0.05113 Eigenvalues --- 0.05174 0.05182 0.05215 0.05258 0.05349 Eigenvalues --- 0.05431 0.05494 0.05561 0.05587 0.05604 Eigenvalues --- 0.05619 0.05701 0.05879 0.06130 0.06174 Eigenvalues --- 0.06534 0.06837 0.06948 0.07277 0.07591 Eigenvalues --- 0.08103 0.08255 0.08365 0.08496 0.08570 Eigenvalues --- 0.08599 0.08756 0.08986 0.09564 0.09798 Eigenvalues --- 0.09916 0.10008 0.10265 0.10374 0.10884 Eigenvalues --- 0.10977 0.11040 0.11472 0.11929 0.12259 Eigenvalues --- 0.12696 0.13840 0.15192 0.15714 0.15829 Eigenvalues --- 0.15907 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16038 0.16137 0.17596 Eigenvalues --- 0.18992 0.19457 0.19712 0.20455 0.20542 Eigenvalues --- 0.21547 0.22058 0.23200 0.23538 0.24195 Eigenvalues --- 0.24834 0.24919 0.25324 0.25509 0.26006 Eigenvalues --- 0.26364 0.26720 0.26919 0.27010 0.27349 Eigenvalues --- 0.27574 0.27859 0.28052 0.28152 0.28351 Eigenvalues --- 0.28621 0.28782 0.29136 0.29371 0.29940 Eigenvalues --- 0.30825 0.31341 0.31588 0.31768 0.31787 Eigenvalues --- 0.31841 0.31923 0.31931 0.31968 0.32027 Eigenvalues --- 0.32040 0.32062 0.32127 0.32149 0.32167 Eigenvalues --- 0.32192 0.32210 0.32213 0.32224 0.32279 Eigenvalues --- 0.32318 0.32358 0.32459 0.32527 0.32670 Eigenvalues --- 0.32696 0.32792 0.32897 0.32969 0.33209 Eigenvalues --- 0.33641 0.54436 0.98913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.53137752D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63576 0.36424 Iteration 1 RMS(Cart)= 0.02202050 RMS(Int)= 0.00012353 Iteration 2 RMS(Cart)= 0.00022829 RMS(Int)= 0.00001495 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96191 -0.00135 -0.00029 -0.00300 -0.00326 2.95865 R2 3.04836 -0.00060 -0.00207 0.00182 -0.00021 3.04816 R3 2.07549 0.00047 -0.00082 0.00308 0.00226 2.07775 R4 2.93358 0.00014 0.00086 -0.00211 -0.00126 2.93232 R5 2.91705 -0.00056 -0.00003 -0.00261 -0.00265 2.91440 R6 3.55665 -0.00051 -0.00024 -0.00224 -0.00249 3.55417 R7 3.55619 -0.00070 -0.00069 -0.00294 -0.00364 3.55255 R8 2.92018 -0.00080 -0.00108 -0.00015 -0.00125 2.91893 R9 2.07118 0.00013 -0.00115 0.00237 0.00122 2.07240 R10 2.06508 -0.00005 -0.00100 0.00162 0.00061 2.06569 R11 2.89972 0.00006 0.00009 0.00137 0.00144 2.90116 R12 2.06894 0.00013 -0.00106 0.00218 0.00112 2.07006 R13 2.06916 0.00017 -0.00107 0.00231 0.00124 2.07039 R14 2.94636 -0.00096 -0.00015 -0.00133 -0.00149 2.94487 R15 2.07270 -0.00003 -0.00070 0.00118 0.00049 2.07318 R16 2.06115 0.00079 -0.00042 0.00269 0.00227 2.06341 R17 2.91296 0.00023 0.00015 0.00076 0.00091 2.91386 R18 2.96581 0.00003 0.00161 -0.00194 -0.00032 2.96549 R19 2.06192 -0.00007 -0.00012 0.00011 -0.00002 2.06190 R20 2.06979 0.00027 -0.00132 0.00290 0.00158 2.07137 R21 2.83676 0.00034 -0.00014 0.00066 0.00052 2.83729 R22 3.46139 0.00004 -0.00109 0.00126 0.00017 3.46156 R23 2.87372 0.00030 0.00076 0.00020 0.00097 2.87469 R24 2.06467 -0.00002 -0.00075 0.00141 0.00065 2.06532 R25 2.06726 0.00005 -0.00111 0.00201 0.00090 2.06816 R26 2.06940 -0.00009 -0.00133 0.00201 0.00067 2.07007 R27 2.06589 0.00019 -0.00047 0.00133 0.00086 2.06675 R28 2.06540 -0.00018 -0.00126 0.00190 0.00064 2.06604 R29 2.31427 0.00015 0.00033 -0.00059 -0.00027 2.31400 R30 2.92280 0.00044 0.00116 -0.00027 0.00090 2.92370 R31 2.96067 0.00008 0.00079 -0.00213 -0.00134 2.95933 R32 2.07412 0.00010 -0.00081 0.00188 0.00107 2.07519 R33 2.05831 -0.00029 -0.00078 0.00112 0.00034 2.05865 R34 2.05974 -0.00007 -0.00071 0.00084 0.00014 2.05988 R35 2.93029 0.00009 0.00103 -0.00103 -0.00001 2.93028 R36 2.07267 0.00024 -0.00150 0.00348 0.00198 2.07465 R37 2.97953 0.00039 -0.00009 0.00069 0.00059 2.98012 R38 2.05874 0.00020 -0.00069 0.00173 0.00104 2.05978 R39 2.06551 0.00002 -0.00088 0.00191 0.00104 2.06654 R40 2.94728 -0.00013 -0.00098 0.00194 0.00096 2.94824 R41 2.92582 -0.00001 -0.00047 0.00026 -0.00021 2.92560 R42 2.89660 -0.00017 0.00007 -0.00084 -0.00076 2.89583 R43 2.88812 -0.00016 0.00002 -0.00139 -0.00138 2.88674 R44 2.06952 -0.00006 -0.00078 0.00111 0.00032 2.06985 R45 2.06158 0.00012 -0.00071 0.00165 0.00093 2.06251 R46 2.07061 0.00009 -0.00107 0.00217 0.00110 2.07171 R47 2.07015 0.00001 -0.00094 0.00159 0.00064 2.07079 R48 2.07024 -0.00002 -0.00083 0.00133 0.00051 2.07075 R49 2.06022 0.00001 -0.00105 0.00196 0.00091 2.06113 R50 2.07232 0.00025 -0.00044 0.00140 0.00096 2.07328 R51 2.87188 -0.00039 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-0.01382 2.88477 D84 -0.05972 -0.00073 -0.00679 -0.01614 -0.02291 -0.08263 D85 -0.87584 0.00036 -0.00019 0.01283 0.01264 -0.86320 D86 2.06975 0.00024 0.00206 0.00235 0.00443 2.07418 D87 -2.99995 0.00017 -0.00384 0.01654 0.01269 -2.98726 D88 -0.05435 0.00005 -0.00159 0.00606 0.00447 -0.04988 D89 1.17549 0.00040 -0.00111 0.01669 0.01557 1.19106 D90 -2.16210 0.00028 0.00114 0.00620 0.00735 -2.15475 D91 -0.68555 -0.00005 0.00036 0.00526 0.00562 -0.67993 D92 1.43468 -0.00002 -0.00101 0.00549 0.00447 1.43915 D93 -2.78006 0.00000 -0.00149 0.00610 0.00460 -2.77545 D94 0.87118 0.00008 0.00336 -0.00025 0.00310 0.87429 D95 2.91197 0.00013 0.00610 -0.00068 0.00542 2.91739 D96 -1.24146 0.00003 0.00488 -0.00165 0.00322 -1.23824 D97 -1.23937 -0.00002 0.00496 -0.00205 0.00291 -1.23646 D98 0.80142 0.00004 0.00770 -0.00248 0.00523 0.80665 D99 2.93117 -0.00006 0.00648 -0.00345 0.00303 2.93420 D100 2.91087 0.00014 0.00608 0.00038 0.00646 2.91733 D101 -1.33152 0.00020 0.00882 -0.00004 0.00877 -1.32275 D102 0.79823 0.00009 0.00759 -0.00102 0.00658 0.80480 D103 -2.27208 0.00037 0.00372 0.00867 0.01237 -2.25971 D104 1.95835 0.00019 0.00605 0.00590 0.01193 1.97029 D105 -0.04034 0.00035 0.00767 0.01058 0.01824 -0.02209 D106 1.05516 -0.00003 -0.00276 0.00612 0.00335 1.05851 D107 -0.99760 -0.00021 -0.00042 0.00335 0.00292 -0.99468 D108 -2.99629 -0.00005 0.00120 0.00802 0.00923 -2.98706 D109 -0.73012 0.00009 0.00456 0.00624 0.01079 -0.71934 D110 -2.87122 0.00001 0.00511 0.00655 0.01165 -2.85957 D111 1.28761 0.00004 0.00649 0.00609 0.01257 1.30018 D112 1.29722 0.00022 0.00213 0.00992 0.01205 1.30927 D113 -0.84387 0.00015 0.00268 0.01024 0.01291 -0.83097 D114 -2.96824 0.00018 0.00406 0.00977 0.01383 -2.95440 D115 -2.97787 -0.00022 0.00059 0.00260 0.00318 -2.97469 D116 1.16422 -0.00030 0.00114 0.00291 0.00404 1.16827 D117 -0.96014 -0.00027 0.00252 0.00245 0.00497 -0.95517 D118 -0.57819 -0.00019 0.00396 -0.00030 0.00366 -0.57453 D119 -2.67753 -0.00001 0.00422 0.00516 0.00938 -2.66814 D120 1.51691 0.00014 0.00596 0.00516 0.01112 1.52803 D121 1.50831 -0.00008 0.00293 0.00065 0.00358 1.51189 D122 -0.59102 0.00010 0.00319 0.00611 0.00930 -0.58172 D123 -2.67976 0.00025 0.00493 0.00611 0.01103 -2.66873 D124 -2.70893 -0.00020 0.00281 -0.00177 0.00104 -2.70789 D125 1.47492 -0.00002 0.00307 0.00369 0.00676 1.48168 D126 -0.61382 0.00013 0.00481 0.00368 0.00849 -0.60533 D127 3.00136 -0.00018 -0.00102 -0.00359 -0.00461 2.99675 D128 0.89337 -0.00012 -0.00271 -0.00092 -0.00364 0.88974 D129 -1.23750 -0.00029 -0.00258 -0.00194 -0.00452 -1.24202 D130 -1.16889 0.00024 0.00109 -0.00219 -0.00110 -1.16999 D131 3.00631 0.00030 -0.00060 0.00048 -0.00012 3.00618 D132 0.87544 0.00013 -0.00047 -0.00054 -0.00101 0.87443 D133 0.91549 -0.00002 0.00094 -0.00495 -0.00402 0.91147 D134 -1.19250 0.00003 -0.00075 -0.00228 -0.00304 -1.19554 D135 2.95981 -0.00013 -0.00062 -0.00330 -0.00392 2.95589 D136 2.15488 -0.00009 -0.00731 -0.00430 -0.01161 2.14327 D137 0.08760 -0.00024 -0.00775 -0.00409 -0.01186 0.07574 D138 -2.03240 -0.00018 -0.00732 -0.00472 -0.01205 -2.04445 D139 -2.02820 0.00020 -0.00477 -0.00128 -0.00605 -2.03425 D140 2.18770 0.00005 -0.00522 -0.00107 -0.00629 2.18141 D141 0.06770 0.00011 -0.00478 -0.00171 -0.00648 0.06122 D142 0.08095 0.00003 -0.00681 -0.00217 -0.00899 0.07196 D143 -1.98633 -0.00012 -0.00726 -0.00197 -0.00923 -1.99557 D144 2.17685 -0.00006 -0.00682 -0.00260 -0.00942 2.16743 D145 3.11574 0.00003 -0.01063 0.02099 0.01036 3.12610 D146 1.01379 0.00012 -0.01098 0.02342 0.01244 1.02624 D147 -1.09864 0.00008 -0.01086 0.02245 0.01159 -1.08705 D148 -0.98112 -0.00010 -0.00951 0.01918 0.00966 -0.97145 D149 -3.08307 0.00000 -0.00985 0.02161 0.01175 -3.07132 D150 1.08768 -0.00004 -0.00974 0.02064 0.01089 1.09858 D151 1.27849 -0.00001 -0.00923 0.01902 0.00980 1.28828 D152 -0.82346 0.00008 -0.00957 0.02145 0.01188 -0.81158 D153 -2.93590 0.00004 -0.00945 0.02048 0.01102 -2.92487 D154 -3.09901 0.00010 0.00228 0.00043 0.00271 -3.09630 D155 1.11805 0.00006 0.00213 -0.00010 0.00204 1.12009 D156 -0.99010 0.00008 0.00295 -0.00043 0.00253 -0.98757 D157 1.04149 -0.00007 -0.00034 0.00275 0.00241 1.04390 D158 -1.02464 -0.00011 -0.00049 0.00223 0.00174 -1.02290 D159 -3.13278 -0.00009 0.00033 0.00190 0.00223 -3.13056 D160 -1.18615 0.00007 0.00056 0.00243 0.00300 -1.18315 D161 3.03091 0.00003 0.00042 0.00191 0.00233 3.03323 D162 0.92276 0.00005 0.00124 0.00158 0.00282 0.92558 D163 -0.84569 -0.00040 -0.00476 -0.00277 -0.00754 -0.85323 D164 1.95424 -0.00024 -0.00231 -0.00508 -0.00740 1.94684 D165 1.15952 -0.00013 -0.00364 -0.00263 -0.00628 1.15324 D166 -2.32374 0.00002 -0.00118 -0.00495 -0.00614 -2.32988 D167 -2.95179 -0.00024 -0.00374 -0.00354 -0.00729 -2.95908 D168 -0.15186 -0.00008 -0.00128 -0.00586 -0.00715 -0.15901 D169 0.49555 0.00044 0.00815 0.00394 0.01209 0.50763 D170 -2.28414 0.00016 0.00535 0.00630 0.01165 -2.27249 D171 -1.58711 0.00019 0.00872 0.00182 0.01055 -1.57656 D172 1.91639 -0.00009 0.00593 0.00418 0.01011 1.92649 D173 2.61011 0.00033 0.00783 0.00462 0.01244 2.62256 D174 -0.16958 0.00005 0.00504 0.00698 0.01201 -0.15757 D175 -2.59493 0.00037 -0.00013 0.00504 0.00491 -2.59002 D176 0.34507 0.00019 0.00212 -0.00592 -0.00380 0.34127 D177 0.13243 0.00058 0.00265 0.00198 0.00463 0.13705 D178 3.07243 0.00040 0.00490 -0.00898 -0.00409 3.06834 D179 -0.63477 0.00014 -0.00403 -0.00529 -0.00931 -0.64408 D180 -2.72964 0.00003 -0.00574 -0.00439 -0.01013 -2.73978 D181 1.48875 0.00007 -0.00556 -0.00501 -0.01057 1.47818 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.133443 0.001800 NO RMS Displacement 0.022085 0.001200 NO Predicted change in Energy=-1.617697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851532 0.109917 -0.629623 2 6 0 -2.391802 0.135476 -0.350018 3 6 0 -2.969047 1.515544 -0.725102 4 6 0 -2.367794 2.685137 0.085100 5 6 0 -1.016494 2.332094 0.722494 6 6 0 -0.088933 1.455518 -0.171777 7 1 0 -0.797694 0.137206 -1.727462 8 6 0 -0.168721 -1.225389 -0.231438 9 16 0 -3.202981 -1.151845 -1.455522 10 6 0 -4.354059 -1.863165 -0.220834 11 1 0 -2.757994 1.659927 -1.791536 12 1 0 -4.057468 1.490586 -0.626993 13 1 0 -3.055790 2.985246 0.882944 14 1 0 -2.267749 3.555280 -0.573073 15 1 0 -0.484543 3.252812 0.992483 16 1 0 -1.174310 1.791043 1.657711 17 6 0 0.291961 2.257181 -1.432675 18 6 0 1.148921 1.173752 0.750686 19 8 0 0.919076 0.795251 1.892327 20 6 0 2.600344 1.556467 0.375728 21 1 0 -0.156213 -1.338217 0.853751 22 1 0 -0.777944 -2.039283 -0.641200 23 1 0 1.252017 -0.963453 -1.869147 24 6 0 3.712264 0.459691 0.490228 25 1 0 2.860253 2.339513 1.100437 26 1 0 2.650300 2.020190 -0.608771 27 6 0 3.553274 -0.403523 1.768531 28 1 0 4.674226 0.988445 0.471818 29 6 0 3.656584 -0.617937 -0.659807 30 6 0 4.898702 -1.540209 -0.601815 31 6 0 3.603181 -0.035200 -2.076086 32 1 0 4.839816 -2.293082 -1.395181 33 1 0 3.143658 0.172386 2.598362 34 1 0 4.524167 -0.797826 2.081231 35 6 0 2.585639 -1.546204 1.330352 36 1 0 3.033481 -2.535577 1.486157 37 6 0 2.382481 -1.291041 -0.152716 38 1 0 1.650080 -1.526590 1.888785 39 6 0 1.216058 -1.225450 -0.811670 40 1 0 5.002752 -2.070712 0.346326 41 1 0 5.814358 -0.958908 -0.761627 42 1 0 3.519874 -0.836062 -2.819385 43 1 0 4.526505 0.514770 -2.290012 44 1 0 2.766562 0.646305 -2.234999 45 6 0 -3.616200 -1.931637 1.107695 46 16 0 -2.868228 -0.286747 1.418848 47 1 0 -5.254146 -1.248409 -0.140842 48 1 0 -4.632383 -2.858864 -0.579833 49 1 0 -4.300262 -2.131938 1.938257 50 1 0 -2.842451 -2.703111 1.090818 51 1 0 0.784808 3.201527 -1.177159 52 1 0 -0.600874 2.504334 -2.013958 53 1 0 0.954746 1.691804 -2.093259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4370393 0.1569244 0.1460912 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2526.7539575533 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.80187472 A.U. after 10 cycles Convg = 0.4202D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000462058 -0.000703327 0.000617881 2 6 0.000055055 0.000117013 0.000342321 3 6 -0.000077183 -0.000137449 0.000012085 4 6 0.000107214 -0.000020660 0.000143332 5 6 -0.000227527 -0.000127227 -0.000303461 6 6 0.000306462 0.000187344 0.000163346 7 1 0.000282163 -0.000010903 -0.000037949 8 6 0.000084205 0.000010022 -0.000219633 9 16 0.000214280 -0.000058222 0.000087999 10 6 0.000041254 -0.000270920 -0.000062566 11 1 0.000125523 0.000002151 -0.000191457 12 1 -0.000060635 0.000223907 0.000108056 13 1 -0.000241519 0.000005977 0.000045703 14 1 -0.000038617 -0.000122483 -0.000224575 15 1 -0.000054468 -0.000149389 0.000002684 16 1 -0.000054260 0.000033912 0.000227748 17 6 -0.000040388 -0.000179184 0.000079811 18 6 0.000102564 0.000102936 0.000145135 19 8 -0.000720866 0.000056675 -0.000327502 20 6 -0.000239656 -0.000064836 0.000056144 21 1 -0.000164576 0.000118132 -0.000150952 22 1 0.000264625 0.000389877 0.000073847 23 1 -0.000042470 -0.000018480 -0.000179550 24 6 0.000309030 0.000184007 0.000138636 25 1 -0.000066873 -0.000154518 -0.000041521 26 1 0.000112038 0.000142335 -0.000236971 27 6 -0.000146276 0.000130505 -0.000245663 28 1 0.000018777 -0.000414614 -0.000161315 29 6 -0.000375217 -0.000123814 0.000239810 30 6 -0.000091357 0.000216079 -0.000064758 31 6 -0.000094391 -0.000023983 0.000213738 32 1 0.000100886 0.000125781 -0.000056334 33 1 -0.000183228 -0.000109977 -0.000049562 34 1 0.000070948 -0.000219172 -0.000030257 35 6 0.000357364 -0.000040921 0.000002325 36 1 0.000254889 0.000119269 -0.000033913 37 6 0.000421913 0.000007598 0.000292448 38 1 0.000016369 0.000024157 -0.000028972 39 6 -0.000112312 0.000763089 -0.000039693 40 1 -0.000008662 -0.000013324 0.000148761 41 1 0.000061776 -0.000245311 -0.000107529 42 1 0.000194764 0.000103912 0.000011388 43 1 0.000035504 -0.000167260 -0.000064762 44 1 -0.000201738 0.000133133 -0.000068471 45 6 -0.000090304 0.000025997 -0.000247776 46 16 0.000113569 0.000010790 -0.000147898 47 1 -0.000208936 0.000095281 0.000033354 48 1 0.000156585 0.000142673 0.000112293 49 1 -0.000190915 0.000074867 0.000188764 50 1 0.000201509 -0.000025466 0.000080505 51 1 -0.000092643 -0.000168937 -0.000166809 52 1 -0.000030486 0.000122196 -0.000086760 53 1 0.000308297 -0.000099236 0.000008494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763089 RMS 0.000197040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000619616 RMS 0.000156783 Search for a local minimum. Step number 7 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 DE= -1.36D-04 DEPred=-1.62D-04 R= 8.41D-01 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 7.1352D-01 3.9251D-01 Trust test= 8.41D-01 RLast= 1.31D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 1 0 Eigenvalues --- 0.00212 0.00231 0.00242 0.00245 0.00311 Eigenvalues --- 0.00376 0.00416 0.00542 0.00663 0.00773 Eigenvalues --- 0.01027 0.01233 0.01473 0.01508 0.01791 Eigenvalues --- 0.01848 0.02251 0.02650 0.02687 0.03212 Eigenvalues --- 0.03477 0.03502 0.03568 0.03830 0.04006 Eigenvalues --- 0.04114 0.04297 0.04369 0.04381 0.04608 Eigenvalues --- 0.04723 0.04804 0.04914 0.04962 0.05095 Eigenvalues --- 0.05170 0.05189 0.05242 0.05259 0.05380 Eigenvalues --- 0.05433 0.05469 0.05558 0.05576 0.05622 Eigenvalues --- 0.05629 0.05738 0.05864 0.06142 0.06174 Eigenvalues --- 0.06534 0.06873 0.06945 0.07391 0.07610 Eigenvalues --- 0.08127 0.08253 0.08352 0.08475 0.08566 Eigenvalues --- 0.08621 0.08810 0.08971 0.09551 0.09843 Eigenvalues --- 0.09966 0.10055 0.10367 0.10484 0.10890 Eigenvalues --- 0.10968 0.11041 0.11471 0.11945 0.12258 Eigenvalues --- 0.12712 0.13866 0.15226 0.15661 0.15824 Eigenvalues --- 0.15922 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16017 0.16055 0.16375 0.17619 Eigenvalues --- 0.18929 0.19411 0.19947 0.20519 0.20705 Eigenvalues --- 0.21510 0.22243 0.23244 0.23651 0.24205 Eigenvalues --- 0.24834 0.24951 0.25347 0.25607 0.25940 Eigenvalues --- 0.26353 0.26789 0.26886 0.27020 0.27475 Eigenvalues --- 0.27574 0.27915 0.28048 0.28149 0.28523 Eigenvalues --- 0.28729 0.28832 0.29035 0.29364 0.30199 Eigenvalues --- 0.31157 0.31327 0.31759 0.31782 0.31838 Eigenvalues --- 0.31861 0.31929 0.31944 0.31969 0.32027 Eigenvalues --- 0.32059 0.32088 0.32148 0.32165 0.32191 Eigenvalues --- 0.32209 0.32212 0.32224 0.32276 0.32277 Eigenvalues --- 0.32347 0.32364 0.32511 0.32626 0.32694 Eigenvalues --- 0.32786 0.32831 0.32955 0.33058 0.33471 Eigenvalues --- 0.34385 0.54954 0.98915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.04740824D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64866 0.20112 0.15022 Iteration 1 RMS(Cart)= 0.01210443 RMS(Int)= 0.00003667 Iteration 2 RMS(Cart)= 0.00006469 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95865 0.00006 0.00103 -0.00121 -0.00017 2.95848 R2 3.04816 -0.00030 -0.00078 0.00024 -0.00053 3.04762 R3 2.07775 -0.00016 -0.00113 0.00106 -0.00007 2.07768 R4 2.93232 0.00014 0.00080 -0.00008 0.00071 2.93303 R5 2.91440 -0.00027 0.00092 -0.00184 -0.00093 2.91347 R6 3.55417 -0.00011 0.00077 -0.00101 -0.00024 3.55393 R7 3.55255 0.00014 0.00099 -0.00087 0.00013 3.55268 R8 2.91893 -0.00027 -0.00001 -0.00103 -0.00104 2.91789 R9 2.07240 -0.00023 -0.00090 0.00071 -0.00019 2.07221 R10 2.06569 -0.00023 -0.00063 0.00038 -0.00025 2.06544 R11 2.90116 -0.00002 -0.00047 0.00026 -0.00022 2.90094 R12 2.07006 -0.00023 -0.00083 0.00062 -0.00021 2.06985 R13 2.07039 -0.00024 -0.00088 0.00065 -0.00023 2.07016 R14 2.94487 -0.00034 0.00046 -0.00146 -0.00100 2.94386 R15 2.07318 -0.00014 -0.00046 0.00036 -0.00010 2.07309 R16 2.06341 -0.00023 -0.00097 0.00093 -0.00004 2.06337 R17 2.91386 -0.00021 -0.00026 -0.00016 -0.00042 2.91344 R18 2.96549 0.00049 0.00078 -0.00095 -0.00017 2.96532 R19 2.06190 0.00011 -0.00004 0.00024 0.00020 2.06210 R20 2.07137 -0.00047 -0.00110 0.00050 -0.00059 2.07078 R21 2.83729 0.00004 -0.00024 0.00086 0.00063 2.83792 R22 3.46156 -0.00003 -0.00051 0.00075 0.00024 3.46180 R23 2.87469 0.00008 -0.00003 0.00009 0.00007 2.87476 R24 2.06532 -0.00021 -0.00054 0.00029 -0.00025 2.06507 R25 2.06816 -0.00024 -0.00077 0.00054 -0.00024 2.06792 R26 2.07007 -0.00025 -0.00079 0.00054 -0.00025 2.06982 R27 2.06675 -0.00015 -0.00050 0.00038 -0.00012 2.06663 R28 2.06604 -0.00030 -0.00074 0.00035 -0.00040 2.06564 R29 2.31400 0.00007 0.00023 -0.00032 -0.00009 2.31391 R30 2.92370 -0.00011 0.00016 -0.00080 -0.00064 2.92306 R31 2.95933 -0.00031 0.00079 -0.00152 -0.00072 2.95861 R32 2.07519 -0.00016 -0.00071 0.00067 -0.00004 2.07515 R33 2.05865 -0.00026 -0.00044 0.00000 -0.00044 2.05821 R34 2.05988 -0.00015 -0.00034 0.00021 -0.00013 2.05975 R35 2.93028 0.00019 0.00043 -0.00018 0.00025 2.93053 R36 2.07465 -0.00044 -0.00131 0.00074 -0.00057 2.07408 R37 2.98012 -0.00007 -0.00025 0.00007 -0.00019 2.97993 R38 2.05978 -0.00018 -0.00065 0.00047 -0.00018 2.05960 R39 2.06654 -0.00019 -0.00073 0.00054 -0.00019 2.06636 R40 2.94824 -0.00049 -0.00074 -0.00006 -0.00081 2.94743 R41 2.92560 0.00001 -0.00012 0.00023 0.00011 2.92572 R42 2.89583 0.00010 0.00030 -0.00009 0.00021 2.89605 R43 2.88674 -0.00006 0.00050 -0.00055 -0.00005 2.88669 R44 2.06985 -0.00016 -0.00044 0.00030 -0.00014 2.06971 R45 2.06251 -0.00015 -0.00062 0.00050 -0.00012 2.06239 R46 2.07171 -0.00027 -0.00083 0.00052 -0.00031 2.07140 R47 2.07079 -0.00021 -0.00061 0.00041 -0.00020 2.07059 R48 2.07075 -0.00018 -0.00052 0.00034 -0.00018 2.07056 R49 2.06113 -0.00025 -0.00075 0.00049 -0.00026 2.06087 R50 2.07328 -0.00017 -0.00052 0.00040 -0.00012 2.07316 R51 2.86957 0.00011 0.00084 -0.00045 0.00038 2.86995 R52 2.05928 0.00001 -0.00042 0.00044 0.00002 2.05930 R53 2.53468 -0.00061 -0.00076 0.00059 -0.00017 2.53450 R54 3.46493 -0.00003 -0.00027 0.00013 -0.00013 3.46479 R55 2.06828 -0.00027 -0.00078 0.00050 -0.00029 2.06799 R56 2.06503 -0.00022 -0.00056 0.00032 -0.00025 2.06479 A1 1.98319 -0.00003 -0.00075 -0.00064 -0.00136 1.98183 A2 1.79885 -0.00011 -0.00147 0.00339 0.00192 1.80077 A3 1.98354 0.00026 0.00028 -0.00078 -0.00051 1.98302 A4 1.81271 0.00010 0.00096 0.00091 0.00188 1.81459 A5 2.02305 -0.00045 -0.00155 -0.00233 -0.00388 2.01917 A6 1.82971 0.00029 0.00302 0.00065 0.00368 1.83339 A7 1.91707 0.00011 -0.00034 0.00153 0.00121 1.91829 A8 1.88406 0.00013 0.00043 0.00028 0.00069 1.88475 A9 1.99730 -0.00010 0.00090 -0.00208 -0.00118 1.99612 A10 1.88399 -0.00014 -0.00178 0.00183 0.00004 1.88404 A11 1.91236 -0.00005 0.00098 -0.00196 -0.00098 1.91138 A12 1.86506 0.00004 -0.00039 0.00065 0.00026 1.86532 A13 1.98703 -0.00020 0.00087 -0.00222 -0.00133 1.98569 A14 1.85697 0.00007 -0.00058 0.00146 0.00088 1.85785 A15 1.90755 0.00013 -0.00136 0.00212 0.00076 1.90831 A16 1.91290 0.00010 0.00051 -0.00003 0.00049 1.91339 A17 1.93670 -0.00005 -0.00001 -0.00065 -0.00066 1.93604 A18 1.85658 -0.00004 0.00052 -0.00051 0.00002 1.85660 A19 1.96738 0.00008 -0.00034 -0.00035 -0.00067 1.96670 A20 1.92304 -0.00006 0.00031 -0.00057 -0.00027 1.92277 A21 1.89845 -0.00005 -0.00060 0.00062 0.00000 1.89845 A22 1.88960 -0.00004 0.00008 0.00003 0.00010 1.88969 A23 1.93016 0.00004 -0.00016 0.00082 0.00066 1.93082 A24 1.85179 0.00003 0.00079 -0.00056 0.00024 1.85202 A25 1.99875 0.00006 -0.00047 0.00025 -0.00021 1.99854 A26 1.91343 -0.00006 -0.00033 -0.00014 -0.00048 1.91295 A27 1.92019 0.00003 0.00065 -0.00011 0.00055 1.92074 A28 1.90148 -0.00003 -0.00054 0.00056 0.00001 1.90149 A29 1.87424 -0.00002 -0.00079 0.00099 0.00019 1.87443 A30 1.84954 0.00002 0.00165 -0.00168 -0.00004 1.84951 A31 1.92914 -0.00009 0.00103 -0.00178 -0.00073 1.92841 A32 1.89482 0.00001 -0.00088 0.00177 0.00089 1.89571 A33 1.97143 -0.00003 -0.00050 -0.00253 -0.00303 1.96840 A34 1.90059 -0.00009 -0.00004 0.00006 0.00001 1.90060 A35 1.80614 0.00002 -0.00087 0.00064 -0.00025 1.80590 A36 1.95971 0.00016 0.00132 0.00174 0.00307 1.96278 A37 1.92756 0.00001 0.00088 -0.00074 0.00014 1.92770 A38 1.87388 -0.00023 -0.00230 0.00242 0.00013 1.87401 A39 1.88254 0.00056 0.00164 -0.00017 0.00146 1.88400 A40 1.87695 0.00005 0.00013 -0.00063 -0.00050 1.87645 A41 1.95388 -0.00039 -0.00108 -0.00023 -0.00130 1.95258 A42 1.94778 -0.00001 0.00068 -0.00054 0.00012 1.94790 A43 1.71189 -0.00001 -0.00022 0.00046 0.00024 1.71213 A44 1.87689 0.00002 -0.00015 0.00010 -0.00005 1.87684 A45 1.92669 -0.00003 -0.00064 0.00043 -0.00021 1.92648 A46 1.86711 -0.00004 -0.00021 0.00004 -0.00017 1.86694 A47 1.93999 0.00002 0.00025 -0.00006 0.00020 1.94019 A48 1.94860 0.00003 0.00051 -0.00039 0.00012 1.94871 A49 1.90320 -0.00001 0.00019 -0.00010 0.00009 1.90329 A50 1.94829 -0.00011 -0.00051 0.00025 -0.00026 1.94803 A51 1.92885 -0.00004 -0.00210 0.00234 0.00024 1.92909 A52 1.95517 0.00013 0.00076 -0.00044 0.00033 1.95549 A53 1.87177 0.00005 0.00063 -0.00078 -0.00015 1.87161 A54 1.89019 0.00002 0.00054 -0.00036 0.00018 1.89037 A55 1.86568 -0.00005 0.00076 -0.00113 -0.00037 1.86531 A56 2.04371 0.00019 -0.00003 -0.00114 -0.00118 2.04253 A57 2.15690 0.00044 0.00062 0.00069 0.00130 2.15821 A58 2.06974 -0.00062 -0.00067 -0.00063 -0.00130 2.06845 A59 2.06591 -0.00029 -0.00165 -0.00010 -0.00174 2.06417 A60 1.81160 0.00011 -0.00041 0.00023 -0.00018 1.81142 A61 1.94694 0.00004 -0.00038 0.00183 0.00144 1.94838 A62 1.85782 -0.00020 0.00009 -0.00038 -0.00030 1.85752 A63 1.90884 0.00037 0.00099 0.00015 0.00116 1.91000 A64 1.85669 -0.00005 0.00167 -0.00217 -0.00050 1.85619 A65 1.95773 -0.00039 -0.00040 -0.00015 -0.00054 1.95719 A66 1.85835 0.00010 -0.00033 0.00172 0.00139 1.85974 A67 1.98253 0.00023 -0.00052 0.00025 -0.00027 1.98225 A68 1.95172 0.00005 0.00044 0.00020 0.00063 1.95235 A69 1.78969 0.00013 0.00061 -0.00202 -0.00142 1.78827 A70 1.92604 -0.00012 0.00024 -0.00011 0.00014 1.92618 A71 1.95197 -0.00001 -0.00001 0.00069 0.00069 1.95266 A72 1.92348 0.00012 0.00091 -0.00006 0.00084 1.92432 A73 1.81294 0.00001 -0.00036 -0.00079 -0.00115 1.81180 A74 1.88226 0.00001 0.00103 -0.00078 0.00025 1.88251 A75 1.94736 -0.00010 -0.00131 0.00081 -0.00050 1.94686 A76 1.94644 -0.00004 -0.00030 0.00016 -0.00014 1.94630 A77 1.92990 -0.00004 0.00043 -0.00086 -0.00042 1.92948 A78 1.99914 0.00020 0.00007 0.00074 0.00081 1.99994 A79 1.65938 -0.00025 -0.00066 -0.00146 -0.00212 1.65726 A80 1.86410 -0.00009 0.00051 -0.00012 0.00039 1.86449 A81 1.97605 0.00011 -0.00044 0.00092 0.00047 1.97652 A82 2.03230 0.00008 0.00000 0.00066 0.00067 2.03296 A83 1.91687 0.00007 -0.00004 0.00043 0.00039 1.91726 A84 1.98077 0.00002 -0.00016 0.00025 0.00009 1.98085 A85 1.92706 -0.00007 -0.00068 0.00041 -0.00027 1.92679 A86 1.87576 -0.00004 0.00079 -0.00102 -0.00023 1.87553 A87 1.87945 -0.00001 -0.00007 0.00001 -0.00005 1.87940 A88 1.88046 0.00002 0.00020 -0.00013 0.00007 1.88053 A89 1.93011 0.00003 0.00019 -0.00017 0.00002 1.93013 A90 1.91976 0.00006 -0.00004 0.00042 0.00037 1.92013 A91 1.98122 0.00003 -0.00049 0.00057 0.00008 1.98129 A92 1.87385 -0.00003 -0.00022 0.00023 0.00001 1.87387 A93 1.87497 -0.00004 0.00042 -0.00074 -0.00032 1.87465 A94 1.87998 -0.00005 0.00015 -0.00034 -0.00018 1.87979 A95 1.94704 -0.00016 -0.00086 -0.00005 -0.00092 1.94612 A96 1.80720 -0.00008 0.00006 -0.00060 -0.00054 1.80666 A97 1.95559 0.00008 -0.00017 0.00042 0.00025 1.95584 A98 1.92286 0.00012 0.00041 0.00044 0.00085 1.92372 A99 1.86910 -0.00003 0.00068 -0.00098 -0.00030 1.86880 A100 1.96341 0.00008 -0.00016 0.00084 0.00068 1.96409 A101 1.86154 0.00027 0.00043 0.00031 0.00074 1.86227 A102 2.14205 0.00013 -0.00009 0.00029 0.00021 2.14226 A103 2.21978 -0.00038 0.00001 -0.00019 -0.00019 2.21959 A104 1.98813 0.00019 0.00062 -0.00045 0.00017 1.98830 A105 2.22965 -0.00033 -0.00001 0.00035 0.00035 2.23000 A106 2.04842 0.00017 0.00001 0.00026 0.00026 2.04869 A107 1.88146 -0.00002 0.00036 -0.00106 -0.00071 1.88075 A108 1.94746 0.00000 0.00020 -0.00007 0.00013 1.94759 A109 1.94092 0.00006 -0.00002 0.00052 0.00050 1.94142 A110 1.86540 -0.00001 -0.00001 -0.00009 -0.00010 1.86530 A111 1.92529 -0.00001 -0.00065 0.00069 0.00004 1.92533 A112 1.90188 -0.00002 0.00011 0.00000 0.00011 1.90198 A113 1.71650 -0.00006 0.00013 -0.00111 -0.00098 1.71552 D1 0.73976 0.00008 0.00195 -0.00629 -0.00433 0.73543 D2 2.78988 0.00005 -0.00013 -0.00309 -0.00320 2.78667 D3 -1.41951 0.00013 0.00024 -0.00337 -0.00312 -1.42263 D4 -1.21001 0.00004 0.00196 -0.00899 -0.00703 -1.21704 D5 0.84010 0.00002 -0.00011 -0.00579 -0.00590 0.83420 D6 2.91390 0.00010 0.00026 -0.00607 -0.00582 2.90808 D7 3.10330 -0.00035 -0.00087 -0.01135 -0.01223 3.09107 D8 -1.12977 -0.00038 -0.00295 -0.00815 -0.01110 -1.14087 D9 0.94403 -0.00030 -0.00258 -0.00844 -0.01102 0.93301 D10 0.21722 0.00004 -0.00291 0.01054 0.00762 0.22483 D11 -1.86634 0.00020 -0.00293 0.01043 0.00749 -1.85885 D12 2.23143 0.00000 -0.00364 0.00864 0.00498 2.23641 D13 2.15855 -0.00005 -0.00442 0.01476 0.01033 2.16889 D14 0.07500 0.00010 -0.00445 0.01465 0.01020 0.08521 D15 -2.11041 -0.00009 -0.00515 0.01286 0.00770 -2.10271 D16 -2.12801 0.00015 -0.00088 0.01499 0.01410 -2.11392 D17 2.07162 0.00030 -0.00090 0.01488 0.01397 2.08559 D18 -0.11380 0.00011 -0.00161 0.01309 0.01146 -0.10233 D19 -1.20784 0.00015 0.00577 -0.00287 0.00288 -1.20497 D20 0.83371 0.00008 0.00506 -0.00262 0.00243 0.83614 D21 2.93505 0.00025 0.00548 -0.00201 0.00345 2.93850 D22 1.13723 -0.00009 0.00327 -0.00726 -0.00399 1.13324 D23 -3.10440 -0.00015 0.00256 -0.00701 -0.00444 -3.10884 D24 -1.00306 0.00002 0.00298 -0.00640 -0.00342 -1.00648 D25 3.12413 -0.00001 0.00563 -0.00690 -0.00128 3.12285 D26 -1.11750 -0.00007 0.00492 -0.00665 -0.00173 -1.11923 D27 0.98384 0.00010 0.00534 -0.00604 -0.00072 0.98313 D28 -1.06858 0.00000 0.00136 -0.00418 -0.00283 -1.07141 D29 1.04020 0.00006 0.00213 -0.00455 -0.00242 1.03777 D30 3.03823 0.00011 0.00178 -0.00336 -0.00158 3.03665 D31 -3.11874 -0.00014 0.00206 -0.00641 -0.00436 -3.12310 D32 -1.00996 -0.00008 0.00282 -0.00678 -0.00395 -1.01391 D33 0.98808 -0.00003 0.00248 -0.00559 -0.00311 0.98497 D34 1.13951 -0.00009 0.00298 -0.00714 -0.00417 1.13534 D35 -3.03489 -0.00003 0.00375 -0.00751 -0.00377 -3.03866 D36 -1.03686 0.00002 0.00340 -0.00632 -0.00292 -1.03978 D37 2.39119 -0.00009 0.00384 -0.01024 -0.00640 2.38479 D38 -1.82065 0.00004 0.00270 -0.00727 -0.00456 -1.82520 D39 0.23497 -0.00006 0.00274 -0.00828 -0.00554 0.22943 D40 -1.90598 -0.00005 -0.00349 0.00942 0.00594 -1.90004 D41 2.21541 -0.00008 -0.00448 0.01046 0.00597 2.22138 D42 0.17850 0.00008 -0.00267 0.00895 0.00628 0.18478 D43 0.35037 0.00000 -0.00393 0.00917 0.00524 0.35561 D44 -1.76255 0.00003 -0.00402 0.00978 0.00576 -1.75679 D45 2.49759 0.00006 -0.00479 0.01042 0.00563 2.50322 D46 -1.72683 -0.00004 -0.00412 0.00877 0.00465 -1.72218 D47 2.44343 0.00000 -0.00421 0.00939 0.00517 2.44860 D48 0.42039 0.00003 -0.00498 0.01002 0.00504 0.42543 D49 2.51104 -0.00002 -0.00507 0.00980 0.00472 2.51577 D50 0.39812 0.00001 -0.00516 0.01041 0.00525 0.40337 D51 -1.62492 0.00005 -0.00594 0.01105 0.00511 -1.61981 D52 0.67430 0.00006 0.00293 -0.00527 -0.00234 0.67196 D53 2.81744 0.00002 0.00163 -0.00447 -0.00284 2.81460 D54 -1.43837 0.00002 0.00381 -0.00665 -0.00285 -1.44122 D55 2.80617 0.00001 0.00316 -0.00621 -0.00305 2.80312 D56 -1.33387 -0.00003 0.00185 -0.00541 -0.00355 -1.33742 D57 0.69351 -0.00003 0.00403 -0.00759 -0.00356 0.68995 D58 -1.45513 0.00005 0.00407 -0.00642 -0.00235 -1.45748 D59 0.68801 0.00000 0.00277 -0.00562 -0.00285 0.68516 D60 2.71539 0.00001 0.00495 -0.00780 -0.00286 2.71253 D61 -0.96136 -0.00003 0.00018 -0.00488 -0.00470 -0.96607 D62 1.11871 -0.00012 -0.00029 -0.00374 -0.00405 1.11466 D63 -3.07675 0.00003 0.00076 -0.00136 -0.00061 -3.07736 D64 -3.11095 0.00003 0.00136 -0.00530 -0.00394 -3.11489 D65 -1.03088 -0.00006 0.00088 -0.00417 -0.00328 -1.03417 D66 1.05685 0.00010 0.00194 -0.00179 0.00015 1.05700 D67 1.17643 0.00004 0.00012 -0.00412 -0.00400 1.17243 D68 -3.02669 -0.00006 -0.00036 -0.00299 -0.00335 -3.03003 D69 -0.93895 0.00010 0.00070 -0.00061 0.00009 -0.93887 D70 3.10790 -0.00008 0.00211 0.00358 0.00569 3.11358 D71 1.02631 -0.00004 0.00303 0.00285 0.00588 1.03220 D72 -1.05208 -0.00004 0.00299 0.00298 0.00597 -1.04611 D73 1.00654 0.00007 0.00140 0.00464 0.00604 1.01258 D74 -1.07504 0.00011 0.00233 0.00391 0.00623 -1.06881 D75 3.12975 0.00011 0.00228 0.00404 0.00632 3.13607 D76 -0.98301 0.00001 0.00175 0.00286 0.00461 -0.97840 D77 -3.06459 0.00004 0.00268 0.00212 0.00481 -3.05978 D78 1.14020 0.00005 0.00263 0.00226 0.00489 1.14510 D79 -1.24856 0.00022 0.00418 -0.00876 -0.00459 -1.25315 D80 2.06722 0.00021 0.00473 -0.00145 0.00328 2.07050 D81 0.83805 0.00012 0.00463 -0.01180 -0.00717 0.83087 D82 -2.12935 0.00011 0.00518 -0.00449 0.00069 -2.12866 D83 2.88477 0.00011 0.00470 -0.01051 -0.00582 2.87895 D84 -0.08263 0.00010 0.00525 -0.00320 0.00205 -0.08058 D85 -0.86320 -0.00006 -0.00452 0.00020 -0.00432 -0.86752 D86 2.07418 0.00009 -0.00070 0.00113 0.00043 2.07461 D87 -2.98726 -0.00021 -0.00604 0.00139 -0.00466 -2.99192 D88 -0.04988 -0.00006 -0.00223 0.00232 0.00009 -0.04979 D89 1.19106 0.00000 -0.00593 0.00274 -0.00320 1.18786 D90 -2.15475 0.00016 -0.00211 0.00367 0.00155 -2.15319 D91 -0.67993 0.00003 -0.00183 0.00447 0.00264 -0.67729 D92 1.43915 0.00005 -0.00199 0.00472 0.00273 1.44188 D93 -2.77545 -0.00001 -0.00223 0.00485 0.00262 -2.77283 D94 0.87429 0.00004 0.00030 0.00132 0.00162 0.87590 D95 2.91739 0.00002 0.00061 0.00053 0.00114 2.91854 D96 -1.23824 0.00003 0.00088 0.00085 0.00173 -1.23651 D97 -1.23646 0.00005 0.00102 0.00076 0.00178 -1.23467 D98 0.80665 0.00002 0.00134 -0.00003 0.00131 0.80796 D99 2.93420 0.00004 0.00161 0.00029 0.00189 2.93609 D100 2.91733 0.00003 0.00024 0.00121 0.00145 2.91878 D101 -1.32275 0.00000 0.00056 0.00042 0.00097 -1.32177 D102 0.80480 0.00001 0.00082 0.00074 0.00156 0.80636 D103 -2.25971 -0.00046 -0.00281 -0.01157 -0.01439 -2.27410 D104 1.97029 -0.00013 -0.00170 -0.01120 -0.01291 1.95738 D105 -0.02209 -0.00014 -0.00325 -0.00961 -0.01287 -0.03496 D106 1.05851 -0.00055 -0.00231 -0.00411 -0.00643 1.05208 D107 -0.99468 -0.00022 -0.00120 -0.00374 -0.00495 -0.99963 D108 -2.98706 -0.00023 -0.00275 -0.00215 -0.00491 -2.99197 D109 -0.71934 -0.00002 -0.00191 0.00006 -0.00186 -0.72119 D110 -2.85957 0.00009 -0.00199 -0.00125 -0.00325 -2.86282 D111 1.30018 0.00003 -0.00174 -0.00246 -0.00422 1.29596 D112 1.30927 -0.00020 -0.00335 0.00001 -0.00334 1.30592 D113 -0.83097 -0.00009 -0.00343 -0.00130 -0.00473 -0.83570 D114 -2.95440 -0.00015 -0.00319 -0.00251 -0.00570 -2.96011 D115 -2.97469 -0.00019 -0.00087 -0.00264 -0.00352 -2.97821 D116 1.16827 -0.00008 -0.00095 -0.00395 -0.00491 1.16335 D117 -0.95517 -0.00014 -0.00071 -0.00516 -0.00588 -0.96105 D118 -0.57453 0.00012 0.00035 -0.00892 -0.00858 -0.58311 D119 -2.66814 0.00003 -0.00156 -0.00835 -0.00991 -2.67805 D120 1.52803 0.00001 -0.00145 -0.00807 -0.00952 1.51851 D121 1.51189 0.00002 -0.00005 -0.00668 -0.00673 1.50516 D122 -0.58172 -0.00007 -0.00195 -0.00611 -0.00807 -0.58979 D123 -2.66873 -0.00009 -0.00184 -0.00583 -0.00768 -2.67641 D124 -2.70789 -0.00002 0.00080 -0.00789 -0.00709 -2.71498 D125 1.48168 -0.00012 -0.00111 -0.00732 -0.00842 1.47326 D126 -0.60533 -0.00014 -0.00100 -0.00704 -0.00804 -0.61336 D127 2.99675 0.00017 0.00120 0.00620 0.00739 3.00414 D128 0.88974 0.00019 0.00016 0.00648 0.00663 0.89636 D129 -1.24202 0.00016 0.00053 0.00628 0.00680 -1.23522 D130 -1.16999 -0.00010 0.00084 0.00484 0.00567 -1.16432 D131 3.00618 -0.00009 -0.00021 0.00512 0.00491 3.01110 D132 0.87443 -0.00011 0.00016 0.00493 0.00508 0.87951 D133 0.91147 -0.00002 0.00180 0.00390 0.00569 0.91717 D134 -1.19554 -0.00001 0.00076 0.00418 0.00493 -1.19061 D135 2.95589 -0.00003 0.00112 0.00399 0.00510 2.96099 D136 2.14327 0.00015 0.00107 0.00629 0.00736 2.15063 D137 0.07574 0.00014 0.00097 0.00615 0.00711 0.08285 D138 -2.04445 0.00005 0.00122 0.00530 0.00651 -2.03794 D139 -2.03425 0.00010 0.00016 0.00707 0.00722 -2.02703 D140 2.18141 0.00009 0.00006 0.00692 0.00698 2.18839 D141 0.06122 0.00000 0.00031 0.00607 0.00637 0.06759 D142 0.07196 0.00002 0.00035 0.00675 0.00709 0.07906 D143 -1.99557 0.00001 0.00025 0.00660 0.00685 -1.98872 D144 2.16743 -0.00008 0.00050 0.00575 0.00625 2.17368 D145 3.12610 -0.00015 -0.00803 0.00640 -0.00162 3.12448 D146 1.02624 -0.00017 -0.00890 0.00724 -0.00166 1.02458 D147 -1.08705 -0.00016 -0.00855 0.00694 -0.00161 -1.08867 D148 -0.97145 0.00001 -0.00732 0.00669 -0.00063 -0.97208 D149 -3.07132 0.00000 -0.00819 0.00753 -0.00066 -3.07198 D150 1.09858 0.00000 -0.00784 0.00723 -0.00062 1.09796 D151 1.28828 0.00012 -0.00725 0.00816 0.00092 1.28920 D152 -0.81158 0.00010 -0.00812 0.00900 0.00088 -0.81070 D153 -2.92487 0.00011 -0.00777 0.00869 0.00093 -2.92395 D154 -3.09630 0.00007 -0.00001 0.00487 0.00486 -3.09144 D155 1.12009 0.00005 0.00016 0.00443 0.00459 1.12468 D156 -0.98757 0.00006 0.00033 0.00417 0.00450 -0.98307 D157 1.04390 0.00006 -0.00099 0.00557 0.00458 1.04848 D158 -1.02290 0.00005 -0.00081 0.00513 0.00432 -1.01858 D159 -3.13056 0.00005 -0.00065 0.00488 0.00423 -3.12633 D160 -1.18315 -0.00006 -0.00082 0.00392 0.00310 -1.18006 D161 3.03323 -0.00008 -0.00065 0.00348 0.00283 3.03607 D162 0.92558 -0.00008 -0.00048 0.00322 0.00274 0.92832 D163 -0.85323 0.00013 0.00068 -0.00149 -0.00081 -0.85403 D164 1.94684 0.00009 0.00165 -0.00040 0.00125 1.94809 D165 1.15324 -0.00002 0.00070 -0.00293 -0.00223 1.15100 D166 -2.32988 -0.00006 0.00167 -0.00184 -0.00018 -2.33006 D167 -2.95908 0.00001 0.00102 -0.00170 -0.00069 -2.95976 D168 -0.15901 -0.00002 0.00198 -0.00061 0.00137 -0.15764 D169 0.50763 -0.00010 -0.00089 -0.00287 -0.00376 0.50388 D170 -2.27249 -0.00020 -0.00188 -0.00416 -0.00604 -2.27854 D171 -1.57656 0.00008 -0.00011 -0.00268 -0.00279 -1.57935 D172 1.92649 -0.00002 -0.00110 -0.00397 -0.00508 1.92142 D173 2.62256 -0.00001 -0.00114 -0.00230 -0.00344 2.61912 D174 -0.15757 -0.00011 -0.00214 -0.00358 -0.00573 -0.16330 D175 -2.59002 -0.00026 -0.00178 -0.00463 -0.00642 -2.59644 D176 0.34127 -0.00010 0.00221 -0.00374 -0.00154 0.33973 D177 0.13705 -0.00014 -0.00053 -0.00318 -0.00372 0.13333 D178 3.06834 0.00002 0.00346 -0.00229 0.00116 3.06951 D179 -0.64408 -0.00005 0.00161 -0.00657 -0.00496 -0.64904 D180 -2.73978 -0.00003 0.00119 -0.00587 -0.00468 -2.74446 D181 1.47818 0.00001 0.00142 -0.00619 -0.00477 1.47341 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.051627 0.001800 NO RMS Displacement 0.012110 0.001200 NO Predicted change in Energy=-3.671504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854528 0.110574 -0.633392 2 6 0 -2.393978 0.136130 -0.349823 3 6 0 -2.972491 1.517418 -0.716350 4 6 0 -2.371068 2.680988 0.101312 5 6 0 -1.016103 2.325141 0.729021 6 6 0 -0.092687 1.456526 -0.176312 7 1 0 -0.801477 0.135390 -1.731290 8 6 0 -0.169374 -1.221467 -0.226920 9 16 0 -3.209904 -1.146300 -1.457300 10 6 0 -4.350213 -1.868692 -0.218868 11 1 0 -2.762790 1.669014 -1.781948 12 1 0 -4.060657 1.492008 -0.617014 13 1 0 -3.056191 2.971423 0.905035 14 1 0 -2.276767 3.557284 -0.549301 15 1 0 -0.484106 3.244833 1.002188 16 1 0 -1.167744 1.777589 1.661446 17 6 0 0.275645 2.265535 -1.435980 18 6 0 1.150658 1.170546 0.737275 19 8 0 0.926257 0.791402 1.879737 20 6 0 2.599590 1.558131 0.359106 21 1 0 -0.156567 -1.327726 0.859034 22 1 0 -0.777285 -2.038723 -0.631061 23 1 0 1.253034 -0.973470 -1.865827 24 6 0 3.714894 0.466057 0.480211 25 1 0 2.856462 2.345647 1.080011 26 1 0 2.647917 2.017659 -0.627181 27 6 0 3.559866 -0.387554 1.765590 28 1 0 4.675646 0.996107 0.455015 29 6 0 3.658522 -0.622085 -0.659708 30 6 0 4.898475 -1.546584 -0.590355 31 6 0 3.607988 -0.053603 -2.081994 32 1 0 4.839045 -2.308016 -1.375369 33 1 0 3.157635 0.195232 2.594104 34 1 0 4.530243 -0.785226 2.075266 35 6 0 2.583968 -1.527399 1.340050 36 1 0 3.025437 -2.517822 1.506548 37 6 0 2.382228 -1.285635 -0.145660 38 1 0 1.649065 -1.495731 1.899049 39 6 0 1.216334 -1.224490 -0.805789 40 1 0 5.000386 -2.066967 0.363535 41 1 0 5.815351 -0.969014 -0.755491 42 1 0 3.519089 -0.861439 -2.816892 43 1 0 4.534360 0.488453 -2.302348 44 1 0 2.775594 0.631248 -2.247626 45 6 0 -3.603765 -1.940160 1.104738 46 16 0 -2.864081 -0.292256 1.419325 47 1 0 -5.252360 -1.258341 -0.130610 48 1 0 -4.626204 -2.863758 -0.581027 49 1 0 -4.281367 -2.148580 1.938394 50 1 0 -2.825507 -2.706662 1.079298 51 1 0 0.772511 3.207385 -1.179598 52 1 0 -0.622887 2.517885 -2.006027 53 1 0 0.930075 1.703728 -2.107499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4375441 0.1569089 0.1460740 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.3990741355 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.80188653 A.U. after 9 cycles Convg = 0.4897D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000259917 -0.000234530 0.000211346 2 6 -0.000015413 -0.000006994 0.000181477 3 6 0.000002848 -0.000124469 0.000036740 4 6 0.000135435 -0.000002012 0.000149680 5 6 0.000075390 0.000067403 -0.000172567 6 6 0.000052152 -0.000154843 -0.000036293 7 1 0.000133159 0.000029959 -0.000139961 8 6 0.000037910 -0.000021781 -0.000059900 9 16 0.000040456 0.000047110 -0.000000485 10 6 -0.000086517 -0.000211157 -0.000079116 11 1 0.000068764 -0.000034056 -0.000158123 12 1 -0.000092126 0.000102517 0.000056716 13 1 -0.000159376 0.000007503 0.000044920 14 1 -0.000011018 -0.000069446 -0.000149681 15 1 -0.000041042 -0.000082836 -0.000011688 16 1 -0.000027931 0.000023400 0.000322501 17 6 -0.000162619 0.000081859 -0.000051397 18 6 0.001001226 0.000689652 0.000729009 19 8 -0.000390046 0.000002156 -0.000468072 20 6 -0.000411898 0.000030978 -0.000093789 21 1 -0.000091224 -0.000004495 0.000043702 22 1 0.000043122 0.000148854 0.000093430 23 1 -0.000002175 0.000029596 -0.000054197 24 6 0.000199918 0.000354769 0.000024903 25 1 0.000002757 -0.000123741 0.000007597 26 1 -0.000010978 -0.000078578 0.000007757 27 6 0.000220826 0.000043075 -0.000168050 28 1 0.000054665 -0.000198425 -0.000100975 29 6 -0.000157982 -0.000115209 0.000130754 30 6 -0.000132694 0.000029434 -0.000064798 31 6 0.000004090 -0.000071121 0.000076925 32 1 0.000083393 0.000072443 0.000005721 33 1 -0.000096596 -0.000025614 -0.000031581 34 1 0.000132924 -0.000139881 0.000044784 35 6 -0.000198585 -0.000015614 -0.000184985 36 1 0.000090198 0.000040176 0.000013077 37 6 -0.000011808 -0.000175039 -0.000063444 38 1 -0.000147785 0.000086553 0.000093250 39 6 -0.000097258 0.000171887 0.000053843 40 1 -0.000060727 -0.000047584 0.000180924 41 1 0.000052340 -0.000156477 -0.000061317 42 1 0.000115336 0.000081140 -0.000003951 43 1 0.000033086 -0.000104020 -0.000080229 44 1 0.000109851 -0.000018047 -0.000028669 45 6 0.000055765 0.000022911 -0.000123465 46 16 0.000109177 -0.000196783 -0.000191923 47 1 -0.000132709 0.000081128 0.000017293 48 1 0.000103233 0.000078805 0.000072273 49 1 -0.000137621 0.000030425 0.000112060 50 1 0.000134091 -0.000036878 0.000070665 51 1 -0.000063298 -0.000084400 -0.000109549 52 1 -0.000040566 0.000104471 -0.000120608 53 1 -0.000052205 0.000075828 0.000027467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001226 RMS 0.000165530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461798 RMS 0.000108678 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 DE= -1.18D-05 DEPred=-3.67D-05 R= 3.22D-01 Trust test= 3.22D-01 RLast= 7.40D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 -1 1 1 0 Eigenvalues --- 0.00206 0.00231 0.00240 0.00255 0.00307 Eigenvalues --- 0.00371 0.00438 0.00584 0.00663 0.00785 Eigenvalues --- 0.01035 0.01408 0.01490 0.01721 0.01788 Eigenvalues --- 0.02037 0.02408 0.02675 0.02721 0.03210 Eigenvalues --- 0.03456 0.03490 0.03505 0.03773 0.04009 Eigenvalues --- 0.04119 0.04311 0.04319 0.04381 0.04634 Eigenvalues --- 0.04705 0.04807 0.04923 0.05009 0.05162 Eigenvalues --- 0.05184 0.05215 0.05235 0.05309 0.05436 Eigenvalues --- 0.05450 0.05478 0.05554 0.05586 0.05626 Eigenvalues --- 0.05676 0.05742 0.05849 0.06147 0.06174 Eigenvalues --- 0.06466 0.06867 0.07205 0.07407 0.07768 Eigenvalues --- 0.08126 0.08254 0.08332 0.08469 0.08565 Eigenvalues --- 0.08628 0.08744 0.08979 0.09612 0.09850 Eigenvalues --- 0.09963 0.10108 0.10436 0.10531 0.10898 Eigenvalues --- 0.10964 0.11044 0.11419 0.11967 0.12263 Eigenvalues --- 0.12716 0.13983 0.15479 0.15623 0.15854 Eigenvalues --- 0.15934 0.15997 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16041 0.16148 0.16517 0.17633 Eigenvalues --- 0.18757 0.19341 0.19959 0.20507 0.20682 Eigenvalues --- 0.21550 0.22369 0.23490 0.23753 0.24351 Eigenvalues --- 0.24834 0.24956 0.25532 0.25705 0.25990 Eigenvalues --- 0.26345 0.26756 0.26929 0.27054 0.27486 Eigenvalues --- 0.27739 0.27930 0.28045 0.28154 0.28579 Eigenvalues --- 0.28791 0.28919 0.29253 0.29958 0.30132 Eigenvalues --- 0.31214 0.31325 0.31762 0.31783 0.31831 Eigenvalues --- 0.31861 0.31928 0.31952 0.31969 0.32027 Eigenvalues --- 0.32057 0.32098 0.32148 0.32168 0.32190 Eigenvalues --- 0.32212 0.32217 0.32224 0.32266 0.32280 Eigenvalues --- 0.32344 0.32402 0.32525 0.32686 0.32726 Eigenvalues --- 0.32794 0.32911 0.33041 0.33383 0.33721 Eigenvalues --- 0.34254 0.54994 0.99089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.04021491D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50967 0.33668 0.07756 0.07609 Iteration 1 RMS(Cart)= 0.00740157 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95848 0.00015 0.00053 -0.00032 0.00021 2.95869 R2 3.04762 0.00025 -0.00014 0.00071 0.00058 3.04821 R3 2.07768 -0.00019 -0.00048 0.00010 -0.00038 2.07730 R4 2.93303 0.00002 0.00003 0.00007 0.00009 2.93312 R5 2.91347 -0.00008 0.00086 -0.00132 -0.00046 2.91301 R6 3.55393 -0.00003 0.00045 -0.00044 0.00001 3.55393 R7 3.55268 0.00021 0.00035 0.00024 0.00059 3.55327 R8 2.91789 0.00000 0.00048 -0.00066 -0.00019 2.91770 R9 2.07221 -0.00017 -0.00034 -0.00006 -0.00040 2.07181 R10 2.06544 -0.00014 -0.00018 -0.00022 -0.00040 2.06504 R11 2.90094 0.00010 -0.00010 0.00031 0.00021 2.90115 R12 2.06985 -0.00016 -0.00029 -0.00011 -0.00040 2.06944 R13 2.07016 -0.00015 -0.00030 -0.00010 -0.00040 2.06977 R14 2.94386 0.00002 0.00069 -0.00096 -0.00027 2.94359 R15 2.07309 -0.00009 -0.00017 -0.00007 -0.00024 2.07285 R16 2.06337 -0.00033 -0.00042 -0.00012 -0.00054 2.06284 R17 2.91344 -0.00018 0.00010 -0.00054 -0.00044 2.91300 R18 2.96532 0.00014 0.00047 -0.00005 0.00042 2.96574 R19 2.06210 -0.00007 -0.00012 -0.00001 -0.00013 2.06196 R20 2.07078 -0.00017 -0.00023 -0.00030 -0.00053 2.07025 R21 2.83792 -0.00002 -0.00042 0.00030 -0.00012 2.83780 R22 3.46180 -0.00001 -0.00037 0.00045 0.00008 3.46187 R23 2.87476 0.00000 -0.00002 0.00000 -0.00002 2.87474 R24 2.06507 -0.00014 -0.00013 -0.00026 -0.00039 2.06468 R25 2.06792 -0.00015 -0.00025 -0.00014 -0.00039 2.06753 R26 2.06982 -0.00014 -0.00026 -0.00011 -0.00037 2.06945 R27 2.06663 -0.00015 -0.00017 -0.00017 -0.00034 2.06629 R28 2.06564 0.00006 -0.00017 0.00006 -0.00011 2.06553 R29 2.31391 0.00031 0.00015 -0.00001 0.00014 2.31405 R30 2.92306 -0.00023 0.00042 -0.00059 -0.00017 2.92289 R31 2.95861 -0.00015 0.00072 -0.00089 -0.00017 2.95844 R32 2.07515 -0.00009 -0.00031 0.00012 -0.00019 2.07495 R33 2.05821 0.00003 0.00000 -0.00017 -0.00017 2.05804 R34 2.05975 -0.00006 -0.00010 -0.00009 -0.00019 2.05956 R35 2.93053 0.00016 0.00009 0.00038 0.00048 2.93101 R36 2.07408 -0.00023 -0.00034 -0.00026 -0.00059 2.07349 R37 2.97993 0.00022 -0.00002 0.00082 0.00080 2.98073 R38 2.05960 -0.00009 -0.00021 -0.00009 -0.00030 2.05930 R39 2.06636 -0.00020 -0.00025 -0.00016 -0.00041 2.06594 R40 2.94743 0.00009 0.00004 -0.00055 -0.00051 2.94693 R41 2.92572 -0.00002 -0.00012 0.00012 0.00000 2.92571 R42 2.89605 -0.00003 0.00003 -0.00006 -0.00003 2.89601 R43 2.88669 -0.00014 0.00024 -0.00051 -0.00027 2.88642 R44 2.06971 -0.00010 -0.00015 -0.00014 -0.00029 2.06942 R45 2.06239 -0.00019 -0.00023 -0.00015 -0.00039 2.06200 R46 2.07140 -0.00017 -0.00024 -0.00018 -0.00043 2.07098 R47 2.07059 -0.00013 -0.00020 -0.00015 -0.00035 2.07024 R48 2.07056 -0.00014 -0.00016 -0.00019 -0.00035 2.07022 R49 2.06087 0.00008 -0.00023 0.00020 -0.00003 2.06084 R50 2.07316 -0.00008 -0.00018 -0.00004 -0.00022 2.07294 R51 2.86995 0.00009 0.00018 -0.00026 -0.00008 2.86987 R52 2.05930 -0.00020 -0.00022 -0.00016 -0.00039 2.05892 R53 2.53450 -0.00022 -0.00027 -0.00016 -0.00044 2.53406 R54 3.46479 -0.00004 -0.00008 -0.00008 -0.00016 3.46464 R55 2.06799 -0.00017 -0.00024 -0.00019 -0.00043 2.06756 R56 2.06479 -0.00016 -0.00015 -0.00026 -0.00041 2.06438 A1 1.98183 0.00003 0.00025 0.00019 0.00046 1.98229 A2 1.80077 -0.00007 -0.00159 0.00096 -0.00063 1.80014 A3 1.98302 0.00010 0.00031 0.00061 0.00091 1.98393 A4 1.81459 0.00002 -0.00040 -0.00009 -0.00050 1.81409 A5 2.01917 -0.00005 0.00122 -0.00161 -0.00038 2.01879 A6 1.83339 -0.00005 -0.00037 0.00022 -0.00014 1.83325 A7 1.91829 -0.00005 -0.00080 0.00083 0.00005 1.91833 A8 1.88475 -0.00004 -0.00011 -0.00016 -0.00028 1.88447 A9 1.99612 0.00017 0.00092 -0.00010 0.00082 1.99694 A10 1.88404 0.00002 -0.00076 0.00040 -0.00037 1.88367 A11 1.91138 -0.00004 0.00090 -0.00104 -0.00015 1.91124 A12 1.86532 -0.00006 -0.00025 0.00009 -0.00015 1.86517 A13 1.98569 0.00004 0.00095 -0.00079 0.00018 1.98587 A14 1.85785 0.00000 -0.00065 0.00058 -0.00007 1.85777 A15 1.90831 -0.00004 -0.00098 0.00122 0.00023 1.90855 A16 1.91339 -0.00003 0.00004 0.00012 0.00016 1.91355 A17 1.93604 0.00004 0.00031 -0.00051 -0.00020 1.93584 A18 1.85660 -0.00002 0.00024 -0.00057 -0.00033 1.85627 A19 1.96670 0.00005 0.00012 0.00057 0.00071 1.96741 A20 1.92277 -0.00003 0.00027 -0.00073 -0.00046 1.92231 A21 1.89845 -0.00003 -0.00025 0.00010 -0.00015 1.89830 A22 1.88969 0.00000 -0.00002 -0.00043 -0.00045 1.88924 A23 1.93082 -0.00001 -0.00035 0.00077 0.00041 1.93123 A24 1.85202 0.00001 0.00024 -0.00035 -0.00010 1.85192 A25 1.99854 -0.00002 -0.00011 0.00092 0.00083 1.99937 A26 1.91295 0.00001 0.00007 -0.00044 -0.00038 1.91258 A27 1.92074 0.00001 0.00003 0.00008 0.00011 1.92085 A28 1.90149 -0.00001 -0.00027 0.00001 -0.00026 1.90124 A29 1.87443 0.00002 -0.00043 0.00030 -0.00013 1.87430 A30 1.84951 -0.00001 0.00077 -0.00102 -0.00026 1.84925 A31 1.92841 -0.00004 0.00078 -0.00046 0.00033 1.92874 A32 1.89571 -0.00004 -0.00083 0.00030 -0.00053 1.89519 A33 1.96840 0.00012 0.00129 -0.00077 0.00053 1.96893 A34 1.90060 0.00009 -0.00010 0.00047 0.00037 1.90097 A35 1.80590 0.00013 -0.00033 0.00040 0.00005 1.80595 A36 1.96278 -0.00025 -0.00078 0.00008 -0.00070 1.96208 A37 1.92770 0.00020 0.00037 0.00077 0.00114 1.92884 A38 1.87401 -0.00004 -0.00113 0.00082 -0.00032 1.87369 A39 1.88400 -0.00022 0.00010 -0.00112 -0.00101 1.88299 A40 1.87645 -0.00002 0.00028 -0.00005 0.00022 1.87667 A41 1.95258 0.00007 0.00011 -0.00013 -0.00001 1.95257 A42 1.94790 0.00001 0.00022 -0.00022 -0.00001 1.94789 A43 1.71213 0.00007 -0.00026 0.00058 0.00033 1.71246 A44 1.87684 0.00001 -0.00005 -0.00001 -0.00006 1.87679 A45 1.92648 -0.00003 -0.00020 -0.00012 -0.00033 1.92615 A46 1.86694 0.00000 0.00005 0.00003 0.00008 1.86702 A47 1.94019 -0.00002 0.00000 -0.00004 -0.00005 1.94014 A48 1.94871 0.00004 0.00019 0.00012 0.00030 1.94901 A49 1.90329 0.00000 0.00001 0.00003 0.00004 1.90333 A50 1.94803 -0.00008 -0.00011 -0.00031 -0.00042 1.94762 A51 1.92909 -0.00006 -0.00109 0.00107 -0.00002 1.92907 A52 1.95549 0.00005 0.00021 0.00005 0.00026 1.95575 A53 1.87161 0.00007 0.00035 -0.00020 0.00014 1.87176 A54 1.89037 -0.00001 0.00017 -0.00024 -0.00007 1.89030 A55 1.86531 0.00003 0.00051 -0.00039 0.00012 1.86543 A56 2.04253 0.00046 0.00053 0.00030 0.00082 2.04335 A57 2.15821 -0.00041 -0.00028 0.00039 0.00010 2.15831 A58 2.06845 -0.00001 0.00032 0.00011 0.00042 2.06887 A59 2.06417 0.00020 0.00018 0.00075 0.00092 2.06509 A60 1.81142 -0.00011 -0.00014 -0.00003 -0.00017 1.81125 A61 1.94838 -0.00010 -0.00084 0.00041 -0.00043 1.94794 A62 1.85752 0.00011 0.00014 0.00013 0.00027 1.85780 A63 1.91000 -0.00013 -0.00011 -0.00017 -0.00027 1.90972 A64 1.85619 0.00003 0.00095 -0.00135 -0.00041 1.85578 A65 1.95719 0.00024 0.00013 0.00114 0.00127 1.95846 A66 1.85974 -0.00009 -0.00086 0.00004 -0.00082 1.85892 A67 1.98225 -0.00024 -0.00010 -0.00081 -0.00091 1.98135 A68 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1.12468 0.00003 -0.00212 0.00494 0.00282 1.12750 D156 -0.98307 0.00004 -0.00198 0.00488 0.00290 -0.98016 D157 1.04848 -0.00003 -0.00269 0.00498 0.00230 1.05078 D158 -1.01858 -0.00006 -0.00249 0.00447 0.00199 -1.01659 D159 -3.12633 -0.00004 -0.00235 0.00442 0.00207 -3.12425 D160 -1.18006 0.00002 -0.00186 0.00395 0.00209 -1.17797 D161 3.03607 0.00000 -0.00166 0.00344 0.00178 3.03785 D162 0.92832 0.00001 -0.00152 0.00339 0.00187 0.93019 D163 -0.85403 0.00002 0.00056 0.00084 0.00139 -0.85264 D164 1.94809 0.00010 0.00004 0.00059 0.00064 1.94872 D165 1.15100 0.00011 0.00130 0.00128 0.00258 1.15359 D166 -2.33006 0.00020 0.00078 0.00104 0.00183 -2.32824 D167 -2.95976 0.00012 0.00068 0.00196 0.00263 -2.95713 D168 -0.15764 0.00021 0.00016 0.00171 0.00187 -0.15577 D169 0.50388 0.00006 0.00169 -0.00047 0.00122 0.50510 D170 -2.27854 0.00014 0.00229 0.00016 0.00245 -2.27609 D171 -1.57935 0.00001 0.00157 -0.00048 0.00109 -1.57826 D172 1.92142 0.00009 0.00218 0.00014 0.00232 1.92373 D173 2.61912 -0.00001 0.00141 -0.00051 0.00090 2.62002 D174 -0.16330 0.00007 0.00201 0.00012 0.00213 -0.16116 D175 -2.59644 0.00009 0.00237 0.00227 0.00463 -2.59181 D176 0.33973 0.00010 0.00178 0.00075 0.00253 0.34226 D177 0.13333 0.00010 0.00167 0.00210 0.00377 0.13710 D178 3.06951 0.00011 0.00108 0.00058 0.00166 3.07117 D179 -0.64904 0.00000 0.00302 -0.00554 -0.00252 -0.65156 D180 -2.74446 -0.00002 0.00265 -0.00535 -0.00270 -2.74715 D181 1.47341 0.00000 0.00280 -0.00549 -0.00269 1.47072 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.037347 0.001800 NO RMS Displacement 0.007405 0.001200 NO Predicted change in Energy=-1.821158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853711 0.111750 -0.631512 2 6 0 -2.393598 0.137848 -0.349745 3 6 0 -2.971103 1.519213 -0.716539 4 6 0 -2.369607 2.682600 0.101143 5 6 0 -1.015248 2.327033 0.730581 6 6 0 -0.090771 1.456465 -0.171541 7 1 0 -0.800003 0.139068 -1.729117 8 6 0 -0.168853 -1.221361 -0.227872 9 16 0 -3.208371 -1.143396 -1.459450 10 6 0 -4.348156 -1.869472 -0.222629 11 1 0 -2.761085 1.670425 -1.781914 12 1 0 -4.059130 1.494638 -0.617828 13 1 0 -3.055197 2.973087 0.904159 14 1 0 -2.275114 3.558611 -0.549471 15 1 0 -0.483322 3.247008 1.002422 16 1 0 -1.167784 1.781710 1.663834 17 6 0 0.283553 2.263957 -1.430127 18 6 0 1.149639 1.168759 0.745864 19 8 0 0.922471 0.778845 1.884225 20 6 0 2.599912 1.556231 0.373132 21 1 0 -0.154677 -1.330600 0.857698 22 1 0 -0.777138 -2.037171 -0.633610 23 1 0 1.251423 -0.964952 -1.866812 24 6 0 3.713628 0.461873 0.486871 25 1 0 2.856816 2.337898 1.100210 26 1 0 2.650334 2.023422 -0.609346 27 6 0 3.559321 -0.400946 1.766481 28 1 0 4.674413 0.991361 0.465057 29 6 0 3.655994 -0.616828 -0.662505 30 6 0 4.898292 -1.539092 -0.606723 31 6 0 3.597855 -0.035150 -2.079133 32 1 0 4.837851 -2.292649 -1.399015 33 1 0 3.155201 0.174663 2.598876 34 1 0 4.530213 -0.798408 2.074031 35 6 0 2.587209 -1.540609 1.332843 36 1 0 3.032295 -2.530559 1.491597 37 6 0 2.382777 -1.287558 -0.150576 38 1 0 1.652989 -1.516523 1.892959 39 6 0 1.216075 -1.222698 -0.808447 40 1 0 5.005070 -2.068748 0.341279 41 1 0 5.812900 -0.957712 -0.769555 42 1 0 3.505284 -0.835906 -2.821020 43 1 0 4.522587 0.509401 -2.299311 44 1 0 2.764217 0.650752 -2.233681 45 6 0 -3.602460 -1.940909 1.101389 46 16 0 -2.867597 -0.291422 1.418481 47 1 0 -5.251155 -1.260753 -0.134388 48 1 0 -4.622197 -2.864350 -0.586157 49 1 0 -4.279770 -2.152468 1.934194 50 1 0 -2.822071 -2.704912 1.075349 51 1 0 0.781544 3.204533 -1.172094 52 1 0 -0.612363 2.518109 -2.003138 53 1 0 0.939110 1.700710 -2.099243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4374426 0.1569724 0.1461512 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.4913984887 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.80190570 A.U. after 9 cycles Convg = 0.4445D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000085082 -0.000021922 -0.000010214 2 6 -0.000056826 0.000033644 -0.000011307 3 6 -0.000016104 0.000012849 0.000045012 4 6 0.000057108 0.000002368 0.000059032 5 6 0.000035680 0.000095866 -0.000042004 6 6 0.000086723 -0.000002490 -0.000019753 7 1 0.000066642 -0.000010635 -0.000068579 8 6 -0.000023612 -0.000146113 0.000012841 9 16 0.000010402 -0.000008763 -0.000002667 10 6 -0.000100008 -0.000074296 -0.000042571 11 1 -0.000000166 -0.000002598 -0.000015132 12 1 -0.000025750 -0.000007819 0.000002309 13 1 -0.000021256 0.000003830 -0.000008706 14 1 -0.000011960 -0.000001497 -0.000026437 15 1 0.000010452 0.000003996 0.000031537 16 1 -0.000018857 -0.000047603 0.000067077 17 6 -0.000049492 0.000049221 -0.000023205 18 6 0.000049355 0.000093973 0.000113872 19 8 -0.000084513 0.000117097 -0.000146706 20 6 0.000000755 0.000085031 -0.000057563 21 1 -0.000013552 0.000004397 0.000042246 22 1 -0.000016117 -0.000026653 0.000028490 23 1 0.000021021 0.000006535 -0.000023941 24 6 0.000113044 0.000097436 0.000051238 25 1 0.000022119 -0.000027041 -0.000021658 26 1 0.000014486 -0.000023411 0.000029979 27 6 -0.000007557 -0.000057360 0.000055901 28 1 0.000024588 -0.000018865 -0.000026637 29 6 -0.000136469 -0.000000204 -0.000049936 30 6 0.000067091 0.000005752 0.000031953 31 6 0.000016382 -0.000000463 0.000041706 32 1 0.000006349 -0.000000614 0.000000079 33 1 0.000035932 -0.000003752 0.000021704 34 1 0.000003359 0.000008696 0.000020495 35 6 -0.000016242 -0.000010284 0.000041368 36 1 0.000005613 -0.000008830 0.000016010 37 6 -0.000046776 -0.000084574 -0.000068219 38 1 0.000016379 -0.000049801 0.000043972 39 6 0.000014368 0.000026217 0.000018846 40 1 0.000041199 0.000003178 -0.000030302 41 1 0.000011369 -0.000018409 -0.000006704 42 1 -0.000009038 0.000036299 -0.000001556 43 1 0.000000822 -0.000000395 -0.000013299 44 1 -0.000098190 0.000057680 -0.000043162 45 6 0.000076242 0.000028383 0.000023264 46 16 0.000008886 -0.000103587 -0.000067420 47 1 -0.000015805 0.000014644 0.000020708 48 1 0.000005149 0.000000256 0.000019387 49 1 -0.000037271 -0.000012908 0.000011039 50 1 0.000009231 -0.000012002 0.000019023 51 1 0.000008310 -0.000017174 -0.000009795 52 1 0.000020659 -0.000004832 -0.000042204 53 1 0.000030932 0.000017546 0.000010590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146706 RMS 0.000045416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000206287 RMS 0.000047472 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 DE= -1.92D-05 DEPred=-1.82D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 3.96D-02 DXNew= 7.1352D-01 1.1873D-01 Trust test= 1.05D+00 RLast= 3.96D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 0 -1 1 1 0 Eigenvalues --- 0.00205 0.00232 0.00237 0.00252 0.00303 Eigenvalues --- 0.00378 0.00439 0.00619 0.00671 0.00783 Eigenvalues --- 0.01066 0.01406 0.01540 0.01770 0.01795 Eigenvalues --- 0.01994 0.02380 0.02653 0.02792 0.03217 Eigenvalues --- 0.03465 0.03498 0.03662 0.03776 0.03999 Eigenvalues --- 0.04117 0.04312 0.04346 0.04414 0.04633 Eigenvalues --- 0.04732 0.04807 0.04919 0.05016 0.05166 Eigenvalues --- 0.05176 0.05193 0.05245 0.05352 0.05423 Eigenvalues --- 0.05468 0.05540 0.05563 0.05606 0.05634 Eigenvalues --- 0.05660 0.05771 0.05959 0.06144 0.06192 Eigenvalues --- 0.06511 0.06903 0.07253 0.07456 0.07778 Eigenvalues --- 0.08134 0.08253 0.08336 0.08475 0.08557 Eigenvalues --- 0.08641 0.08757 0.08971 0.09623 0.09831 Eigenvalues --- 0.09957 0.10111 0.10402 0.10531 0.10910 Eigenvalues --- 0.10970 0.11037 0.11443 0.11988 0.12254 Eigenvalues --- 0.12738 0.14013 0.15606 0.15731 0.15840 Eigenvalues --- 0.15949 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16008 0.16044 0.16087 0.16876 0.18032 Eigenvalues --- 0.18962 0.19420 0.19944 0.20526 0.20668 Eigenvalues --- 0.21616 0.22529 0.23326 0.23722 0.24237 Eigenvalues --- 0.24832 0.24943 0.25358 0.25787 0.25988 Eigenvalues --- 0.26466 0.26752 0.26984 0.27189 0.27481 Eigenvalues --- 0.27697 0.27878 0.28118 0.28159 0.28578 Eigenvalues --- 0.28705 0.28894 0.29388 0.29893 0.30748 Eigenvalues --- 0.31087 0.31371 0.31740 0.31784 0.31840 Eigenvalues --- 0.31864 0.31928 0.31939 0.31968 0.32027 Eigenvalues --- 0.32047 0.32098 0.32148 0.32161 0.32197 Eigenvalues --- 0.32213 0.32215 0.32223 0.32279 0.32330 Eigenvalues --- 0.32337 0.32399 0.32472 0.32643 0.32725 Eigenvalues --- 0.32766 0.32830 0.33026 0.33332 0.33622 Eigenvalues --- 0.34172 0.54837 0.98932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.92817617D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71938 0.12570 0.08413 0.04094 0.02984 Iteration 1 RMS(Cart)= 0.00336152 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95869 0.00000 0.00017 -0.00008 0.00010 2.95879 R2 3.04821 0.00021 -0.00024 0.00081 0.00058 3.04879 R3 2.07730 -0.00009 -0.00011 -0.00020 -0.00031 2.07699 R4 2.93312 -0.00009 0.00002 -0.00003 -0.00001 2.93311 R5 2.91301 0.00003 0.00046 -0.00048 -0.00002 2.91299 R6 3.55393 0.00003 0.00019 -0.00008 0.00011 3.55404 R7 3.55327 0.00007 0.00001 0.00026 0.00027 3.55355 R8 2.91770 0.00006 0.00021 -0.00010 0.00011 2.91781 R9 2.07181 -0.00002 -0.00004 -0.00011 -0.00015 2.07166 R10 2.06504 -0.00001 0.00003 -0.00015 -0.00012 2.06492 R11 2.90115 0.00003 -0.00012 0.00024 0.00012 2.90127 R12 2.06944 -0.00002 -0.00002 -0.00012 -0.00015 2.06930 R13 2.06977 -0.00003 -0.00003 -0.00015 -0.00017 2.06959 R14 2.94359 0.00002 0.00033 -0.00046 -0.00013 2.94346 R15 2.07285 0.00002 -0.00001 0.00001 0.00000 2.07284 R16 2.06284 -0.00007 -0.00004 -0.00025 -0.00029 2.06255 R17 2.91300 -0.00006 0.00014 -0.00040 -0.00026 2.91274 R18 2.96574 0.00013 0.00006 0.00018 0.00025 2.96599 R19 2.06196 -0.00004 0.00000 -0.00010 -0.00010 2.06187 R20 2.07025 0.00002 0.00002 -0.00013 -0.00011 2.07014 R21 2.83780 0.00002 -0.00011 0.00025 0.00014 2.83794 R22 3.46187 0.00000 -0.00016 0.00020 0.00004 3.46191 R23 2.87474 0.00000 -0.00001 0.00004 0.00003 2.87477 R24 2.06468 -0.00001 0.00004 -0.00017 -0.00013 2.06455 R25 2.06753 -0.00002 -0.00001 -0.00014 -0.00015 2.06738 R26 2.06945 -0.00002 -0.00001 -0.00014 -0.00015 2.06930 R27 2.06629 -0.00001 0.00001 -0.00011 -0.00010 2.06620 R28 2.06553 -0.00002 -0.00006 -0.00004 -0.00010 2.06544 R29 2.31405 0.00012 0.00002 0.00009 0.00011 2.31416 R30 2.92289 -0.00003 0.00018 -0.00040 -0.00022 2.92267 R31 2.95844 -0.00005 0.00032 -0.00057 -0.00025 2.95819 R32 2.07495 -0.00001 -0.00008 0.00002 -0.00006 2.07490 R33 2.05804 0.00004 0.00003 0.00001 0.00003 2.05808 R34 2.05956 -0.00003 0.00001 -0.00013 -0.00012 2.05944 R35 2.93101 -0.00009 -0.00009 0.00005 -0.00004 2.93097 R36 2.07349 -0.00003 -0.00001 -0.00025 -0.00026 2.07323 R37 2.98073 0.00013 -0.00024 0.00073 0.00049 2.98121 R38 2.05930 0.00002 -0.00002 -0.00002 -0.00003 2.05926 R39 2.06594 0.00000 0.00000 -0.00012 -0.00012 2.06583 R40 2.94693 0.00005 0.00012 -0.00005 0.00007 2.94699 R41 2.92571 -0.00011 -0.00004 -0.00024 -0.00028 2.92543 R42 2.89601 -0.00001 0.00004 -0.00005 -0.00002 2.89599 R43 2.88642 0.00009 0.00018 -0.00015 0.00003 2.88645 R44 2.06942 0.00000 0.00001 -0.00008 -0.00007 2.06936 R45 2.06200 0.00003 0.00000 -0.00005 -0.00005 2.06196 R46 2.07098 -0.00002 0.00000 -0.00018 -0.00018 2.07080 R47 2.07024 -0.00001 0.00001 -0.00012 -0.00011 2.07013 R48 2.07022 -0.00001 0.00002 -0.00014 -0.00012 2.07009 R49 2.06084 -0.00012 -0.00010 -0.00018 -0.00028 2.06056 R50 2.07294 -0.00002 -0.00002 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0.00047 0.00068 -2.67379 D120 1.52271 0.00010 0.00000 0.00071 0.00071 1.52342 D121 1.50826 0.00000 0.00016 0.00021 0.00037 1.50863 D122 -0.58667 0.00002 -0.00002 0.00051 0.00049 -0.58618 D123 -2.67268 0.00004 -0.00023 0.00075 0.00052 -2.67216 D124 -2.71183 -0.00004 0.00037 -0.00012 0.00025 -2.71158 D125 1.47642 -0.00002 0.00019 0.00018 0.00037 1.47679 D126 -0.60958 -0.00001 -0.00002 0.00042 0.00040 -0.60919 D127 2.99788 0.00010 0.00085 0.00034 0.00119 2.99907 D128 0.88953 0.00013 0.00093 0.00035 0.00128 0.89081 D129 -1.24054 0.00010 0.00055 0.00016 0.00071 -1.23983 D130 -1.16863 -0.00001 0.00050 0.00025 0.00075 -1.16788 D131 3.00621 0.00002 0.00057 0.00027 0.00084 3.00705 D132 0.87614 -0.00001 0.00019 0.00008 0.00027 0.87641 D133 0.91289 0.00001 0.00068 0.00000 0.00068 0.91357 D134 -1.19546 0.00004 0.00075 0.00002 0.00077 -1.19468 D135 2.95766 0.00001 0.00037 -0.00017 0.00020 2.95786 D136 2.14857 0.00001 -0.00034 -0.00014 -0.00048 2.14809 D137 0.07997 0.00002 -0.00009 -0.00071 -0.00080 0.07917 D138 -2.04052 0.00004 -0.00003 -0.00020 -0.00024 -2.04075 D139 -2.02802 -0.00001 -0.00080 0.00042 -0.00038 -2.02841 D140 2.18656 0.00000 -0.00055 -0.00016 -0.00071 2.18585 D141 0.06607 0.00001 -0.00049 0.00035 -0.00014 0.06593 D142 0.07733 0.00000 -0.00054 0.00016 -0.00038 0.07695 D143 -1.99127 0.00002 -0.00029 -0.00042 -0.00070 -1.99197 D144 2.17143 0.00003 -0.00023 0.00009 -0.00014 2.17129 D145 3.12570 -0.00001 -0.00169 -0.00003 -0.00172 3.12398 D146 1.02569 -0.00001 -0.00184 0.00010 -0.00174 1.02395 D147 -1.08777 0.00000 -0.00171 -0.00001 -0.00172 -1.08949 D148 -0.97104 0.00000 -0.00166 0.00018 -0.00148 -0.97252 D149 -3.07104 0.00000 -0.00180 0.00030 -0.00150 -3.07254 D150 1.09869 0.00000 -0.00168 0.00020 -0.00148 1.09720 D151 1.28946 -0.00001 -0.00166 0.00034 -0.00133 1.28813 D152 -0.81055 -0.00001 -0.00180 0.00046 -0.00134 -0.81189 D153 -2.92400 0.00000 -0.00168 0.00036 -0.00133 -2.92533 D154 -3.08831 -0.00004 -0.00163 0.00064 -0.00100 -3.08931 D155 1.12750 -0.00002 -0.00147 0.00063 -0.00084 1.12666 D156 -0.98016 -0.00003 -0.00145 0.00056 -0.00089 -0.98106 D157 1.05078 -0.00001 -0.00155 0.00070 -0.00086 1.04993 D158 -1.01659 0.00001 -0.00139 0.00070 -0.00069 -1.01729 D159 -3.12425 0.00000 -0.00137 0.00062 -0.00075 -3.12500 D160 -1.17797 0.00000 -0.00123 0.00066 -0.00057 -1.17854 D161 3.03785 0.00002 -0.00107 0.00066 -0.00041 3.03744 D162 0.93019 0.00002 -0.00105 0.00058 -0.00047 0.92972 D163 -0.85264 0.00001 -0.00012 -0.00080 -0.00092 -0.85356 D164 1.94872 -0.00005 -0.00004 -0.00141 -0.00145 1.94728 D165 1.15359 -0.00002 -0.00023 -0.00109 -0.00132 1.15226 D166 -2.32824 -0.00008 -0.00015 -0.00170 -0.00185 -2.33008 D167 -2.95713 -0.00005 -0.00042 -0.00107 -0.00149 -2.95862 D168 -0.15577 -0.00010 -0.00034 -0.00168 -0.00201 -0.15778 D169 0.50510 -0.00001 0.00005 0.00106 0.00111 0.50621 D170 -2.27609 -0.00002 -0.00014 0.00156 0.00143 -2.27466 D171 -1.57826 0.00000 0.00010 0.00082 0.00092 -1.57735 D172 1.92373 -0.00002 -0.00009 0.00133 0.00123 1.92497 D173 2.62002 0.00001 0.00004 0.00081 0.00085 2.62087 D174 -0.16116 0.00000 -0.00015 0.00131 0.00116 -0.16000 D175 -2.59181 -0.00008 -0.00066 -0.00099 -0.00165 -2.59346 D176 0.34226 -0.00009 -0.00003 -0.00043 -0.00046 0.34181 D177 0.13710 -0.00011 -0.00059 -0.00163 -0.00222 0.13488 D178 3.07117 -0.00012 0.00004 -0.00107 -0.00102 3.07015 D179 -0.65156 0.00000 0.00180 -0.00333 -0.00152 -0.65309 D180 -2.74715 -0.00001 0.00173 -0.00352 -0.00180 -2.74895 D181 1.47072 0.00000 0.00179 -0.00352 -0.00174 1.46898 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.016015 0.001800 NO RMS Displacement 0.003361 0.001200 NO Predicted change in Energy=-3.300279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854119 0.111416 -0.630523 2 6 0 -2.394117 0.137371 -0.349064 3 6 0 -2.971673 1.518202 -0.717726 4 6 0 -2.370593 2.683028 0.098319 5 6 0 -1.015657 2.329478 0.727802 6 6 0 -0.091393 1.457455 -0.173011 7 1 0 -0.801295 0.137691 -1.728034 8 6 0 -0.169058 -1.221459 -0.226465 9 16 0 -3.207834 -1.145106 -1.458217 10 6 0 -4.345848 -1.873513 -0.221107 11 1 0 -2.761712 1.667905 -1.783244 12 1 0 -4.059644 1.493541 -0.619148 13 1 0 -3.056020 2.973915 0.901223 14 1 0 -2.277112 3.558205 -0.553408 15 1 0 -0.484105 3.250393 0.997176 16 1 0 -1.167436 1.786117 1.662142 17 6 0 0.280891 2.262741 -1.433445 18 6 0 1.150765 1.173241 0.743341 19 8 0 0.926465 0.786684 1.883475 20 6 0 2.600380 1.557888 0.365639 21 1 0 -0.154652 -1.330146 0.859104 22 1 0 -0.777444 -2.037366 -0.631698 23 1 0 1.251684 -0.968936 -1.865859 24 6 0 3.713362 0.463485 0.484175 25 1 0 2.858659 2.343471 1.087947 26 1 0 2.649336 2.019646 -0.619498 27 6 0 3.556839 -0.394525 1.766721 28 1 0 4.674321 0.992344 0.461633 29 6 0 3.656815 -0.620016 -0.661084 30 6 0 4.898065 -1.543031 -0.598895 31 6 0 3.602078 -0.044623 -2.080402 32 1 0 4.837746 -2.300920 -1.387005 33 1 0 3.151560 0.184288 2.596302 34 1 0 4.527187 -0.790876 2.077190 35 6 0 2.585297 -1.535819 1.335981 36 1 0 3.030160 -2.525167 1.498765 37 6 0 2.382330 -1.287748 -0.148345 38 1 0 1.650344 -1.509654 1.894687 39 6 0 1.216016 -1.223826 -0.806879 40 1 0 5.003264 -2.067409 0.352184 41 1 0 5.813265 -0.963410 -0.764019 42 1 0 3.511138 -0.848626 -2.818886 43 1 0 4.527419 0.498651 -2.300857 44 1 0 2.769094 0.640691 -2.239955 45 6 0 -3.600285 -1.941946 1.103165 46 16 0 -2.869901 -0.290392 1.419202 47 1 0 -5.250225 -1.266876 -0.133477 48 1 0 -4.617462 -2.869210 -0.583981 49 1 0 -4.277056 -2.155056 1.935900 50 1 0 -2.817764 -2.703668 1.077716 51 1 0 0.777141 3.204745 -1.177618 52 1 0 -0.615973 2.513973 -2.006163 53 1 0 0.937055 1.699463 -2.101857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4371483 0.1569699 0.1461064 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.2431317269 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.80190577 A.U. after 8 cycles Convg = 0.5748D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000067508 0.000010609 -0.000003101 2 6 -0.000009737 0.000055838 -0.000066296 3 6 0.000020378 0.000033136 0.000007348 4 6 -0.000004315 -0.000018494 -0.000006974 5 6 -0.000014198 0.000019592 -0.000025342 6 6 0.000079697 0.000013595 -0.000037065 7 1 -0.000021089 -0.000000026 0.000015735 8 6 0.000066871 0.000026945 0.000045447 9 16 -0.000012179 -0.000050359 0.000012520 10 6 -0.000028624 -0.000001318 -0.000005331 11 1 -0.000018633 0.000002372 0.000024802 12 1 0.000008363 -0.000035548 -0.000007021 13 1 0.000027204 -0.000012234 -0.000023438 14 1 -0.000000962 0.000007561 0.000025150 15 1 0.000000369 0.000008076 0.000007570 16 1 0.000003874 -0.000035054 -0.000053625 17 6 -0.000054249 0.000041809 0.000024396 18 6 -0.000154799 -0.000091327 -0.000056210 19 8 0.000096313 -0.000082783 0.000057564 20 6 0.000047327 0.000022236 0.000002851 21 1 0.000031981 0.000002951 -0.000013000 22 1 -0.000024938 -0.000040552 0.000015910 23 1 0.000002195 -0.000003817 0.000029493 24 6 0.000080689 0.000031135 -0.000025632 25 1 0.000020856 0.000023543 -0.000003798 26 1 0.000004077 -0.000019896 0.000010481 27 6 -0.000059718 0.000056839 -0.000021608 28 1 -0.000010925 0.000052473 -0.000002048 29 6 -0.000033826 -0.000029681 -0.000010124 30 6 0.000041459 0.000001241 -0.000003561 31 6 0.000029714 0.000008737 -0.000024433 32 1 -0.000010390 -0.000013961 0.000011088 33 1 -0.000014053 -0.000008769 0.000017901 34 1 -0.000036225 0.000031391 -0.000002021 35 6 0.000041187 -0.000003404 0.000020444 36 1 -0.000006560 -0.000004688 0.000002487 37 6 -0.000055153 -0.000005019 -0.000045117 38 1 0.000019800 -0.000018168 -0.000025695 39 6 0.000032943 -0.000040455 0.000009998 40 1 0.000012376 0.000012621 -0.000017682 41 1 -0.000004014 0.000036441 0.000011736 42 1 -0.000023348 -0.000003388 -0.000006957 43 1 0.000002338 0.000034165 0.000007676 44 1 0.000054805 -0.000025364 0.000013305 45 6 0.000008358 0.000019954 0.000054981 46 16 -0.000017921 -0.000001410 0.000034062 47 1 0.000019881 -0.000019358 0.000014052 48 1 -0.000039063 -0.000014358 0.000000528 49 1 0.000014693 -0.000019947 -0.000016860 50 1 -0.000036940 -0.000005828 -0.000009011 51 1 0.000012045 0.000044572 0.000018413 52 1 0.000012923 -0.000010055 0.000007427 53 1 -0.000033348 0.000017429 0.000008584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154799 RMS 0.000033030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000174489 RMS 0.000027366 Search for a local minimum. Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 DE= -6.66D-08 DEPred=-3.30D-06 R= 2.02D-02 Trust test= 2.02D-02 RLast= 1.94D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 0 0 -1 1 1 0 Eigenvalues --- 0.00207 0.00232 0.00237 0.00245 0.00284 Eigenvalues --- 0.00375 0.00492 0.00641 0.00671 0.00789 Eigenvalues --- 0.01072 0.01401 0.01545 0.01773 0.01780 Eigenvalues --- 0.02122 0.02441 0.02729 0.02805 0.03162 Eigenvalues --- 0.03465 0.03505 0.03669 0.03840 0.04015 Eigenvalues --- 0.04113 0.04312 0.04334 0.04412 0.04631 Eigenvalues --- 0.04734 0.04814 0.04903 0.05036 0.05165 Eigenvalues --- 0.05188 0.05244 0.05246 0.05377 0.05464 Eigenvalues --- 0.05504 0.05559 0.05567 0.05609 0.05614 Eigenvalues --- 0.05667 0.05812 0.06023 0.06136 0.06224 Eigenvalues --- 0.06512 0.06908 0.07258 0.07462 0.07757 Eigenvalues --- 0.08140 0.08261 0.08334 0.08477 0.08554 Eigenvalues --- 0.08656 0.08759 0.08968 0.09634 0.09792 Eigenvalues --- 0.09932 0.10091 0.10395 0.10528 0.10913 Eigenvalues --- 0.10971 0.11059 0.11446 0.11988 0.12253 Eigenvalues --- 0.12739 0.14025 0.15588 0.15697 0.15781 Eigenvalues --- 0.15923 0.15988 0.15997 0.16000 0.16002 Eigenvalues --- 0.16018 0.16052 0.16083 0.16874 0.17990 Eigenvalues --- 0.18977 0.19585 0.19956 0.20507 0.20704 Eigenvalues --- 0.21566 0.22802 0.23192 0.23680 0.24154 Eigenvalues --- 0.24830 0.24966 0.25737 0.25875 0.26098 Eigenvalues --- 0.26478 0.26768 0.26983 0.27206 0.27470 Eigenvalues --- 0.27759 0.28048 0.28090 0.28154 0.28581 Eigenvalues --- 0.28752 0.29228 0.29434 0.30257 0.31020 Eigenvalues --- 0.31287 0.31561 0.31782 0.31835 0.31851 Eigenvalues --- 0.31878 0.31935 0.31944 0.31967 0.32028 Eigenvalues --- 0.32065 0.32113 0.32147 0.32165 0.32191 Eigenvalues --- 0.32214 0.32219 0.32223 0.32282 0.32320 Eigenvalues --- 0.32350 0.32403 0.32604 0.32681 0.32731 Eigenvalues --- 0.32823 0.32988 0.33105 0.33498 0.34030 Eigenvalues --- 0.36315 0.55085 0.98948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.62390590D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65484 0.29330 0.02604 0.01367 0.01216 Iteration 1 RMS(Cart)= 0.00215204 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95879 -0.00001 0.00000 -0.00011 -0.00011 2.95868 R2 3.04879 -0.00001 -0.00021 0.00032 0.00010 3.04889 R3 2.07699 0.00002 0.00010 -0.00014 -0.00004 2.07696 R4 2.93311 -0.00008 0.00000 -0.00025 -0.00026 2.93285 R5 2.91299 0.00003 0.00009 -0.00011 -0.00002 2.91297 R6 3.55404 0.00005 0.00000 0.00022 0.00022 3.55427 R7 3.55355 -0.00003 -0.00008 0.00004 -0.00004 3.55351 R8 2.91781 0.00000 0.00001 -0.00002 0.00000 2.91780 R9 2.07166 0.00003 0.00006 -0.00003 0.00003 2.07169 R10 2.06492 0.00004 0.00006 -0.00001 0.00005 2.06497 R11 2.90127 0.00002 -0.00006 0.00017 0.00011 2.90138 R12 2.06930 0.00004 0.00006 -0.00001 0.00005 2.06935 R13 2.06959 0.00003 0.00007 -0.00005 0.00002 2.06962 R14 2.94346 0.00002 0.00010 -0.00005 0.00005 2.94351 R15 2.07284 0.00001 0.00001 0.00002 0.00003 2.07287 R16 2.06255 0.00005 0.00010 -0.00007 0.00003 2.06258 R17 2.91274 0.00008 0.00011 -0.00001 0.00011 2.91284 R18 2.96599 -0.00010 -0.00010 -0.00001 -0.00011 2.96588 R19 2.06187 0.00003 0.00004 0.00000 0.00004 2.06190 R20 2.07014 0.00004 0.00006 0.00001 0.00007 2.07021 R21 2.83794 -0.00001 -0.00006 0.00004 -0.00002 2.83792 R22 3.46191 0.00001 -0.00003 0.00018 0.00016 3.46207 R23 2.87477 0.00001 -0.00002 0.00005 0.00003 2.87480 R24 2.06455 0.00003 0.00006 -0.00002 0.00004 2.06459 R25 2.06738 0.00003 0.00007 -0.00003 0.00004 2.06742 R26 2.06930 0.00004 0.00007 0.00000 0.00007 2.06937 R27 2.06620 0.00002 0.00004 -0.00002 0.00002 2.06622 R28 2.06544 0.00004 0.00004 0.00002 0.00006 2.06549 R29 2.31416 -0.00004 -0.00004 0.00005 0.00001 2.31417 R30 2.92267 0.00004 0.00009 -0.00006 0.00003 2.92270 R31 2.95819 0.00002 0.00013 -0.00007 0.00006 2.95825 R32 2.07490 0.00003 0.00002 0.00002 0.00003 2.07493 R33 2.05808 0.00002 0.00000 0.00003 0.00004 2.05811 R34 2.05944 0.00003 0.00005 -0.00002 0.00003 2.05947 R35 2.93097 -0.00003 -0.00002 -0.00011 -0.00013 2.93084 R36 2.07323 0.00005 0.00011 -0.00006 0.00005 2.07328 R37 2.98121 0.00003 -0.00021 0.00043 0.00022 2.98143 R38 2.05926 -0.00002 0.00002 -0.00006 -0.00004 2.05922 R39 2.06583 0.00005 0.00005 0.00001 0.00006 2.06589 R40 2.94699 0.00004 0.00001 0.00008 0.00009 2.94709 R41 2.92543 -0.00002 0.00010 -0.00018 -0.00009 2.92535 R42 2.89599 -0.00001 0.00001 -0.00003 -0.00002 2.89598 R43 2.88645 0.00000 0.00002 0.00005 0.00007 2.88652 R44 2.06936 0.00002 0.00004 0.00001 0.00005 2.06940 R45 2.06196 0.00002 0.00003 0.00000 0.00003 2.06199 R46 2.07080 0.00003 0.00008 -0.00004 0.00003 2.07083 R47 2.07013 0.00003 0.00005 -0.00001 0.00004 2.07018 R48 2.07009 0.00003 0.00006 -0.00002 0.00003 2.07013 R49 2.06056 0.00006 0.00009 -0.00004 0.00005 2.06061 R50 2.07286 0.00000 0.00003 -0.00004 -0.00001 2.07285 R51 2.86962 0.00003 0.00011 -0.00005 0.00005 2.86968 R52 2.05882 0.00003 0.00005 0.00001 0.00006 2.05889 R53 2.53395 0.00007 0.00005 0.00002 0.00007 2.53402 R54 3.46443 -0.00001 0.00009 -0.00015 -0.00006 3.46436 R55 2.06740 0.00003 0.00007 -0.00003 0.00005 2.06745 R56 2.06422 0.00003 0.00007 -0.00004 0.00003 2.06426 A1 1.98252 0.00001 -0.00005 -0.00014 -0.00019 1.98233 A2 1.79916 0.00002 0.00027 -0.00004 0.00024 1.79939 A3 1.98401 -0.00003 -0.00002 -0.00008 -0.00010 1.98391 A4 1.81368 0.00000 0.00010 0.00015 0.00026 1.81394 A5 2.01969 0.00000 -0.00024 0.00001 -0.00023 2.01946 A6 1.83306 0.00000 0.00003 0.00015 0.00018 1.83323 A7 1.91811 0.00001 0.00006 -0.00026 -0.00020 1.91791 A8 1.88413 0.00000 0.00011 -0.00006 0.00005 1.88418 A9 1.99778 -0.00001 -0.00024 0.00029 0.00005 1.99782 A10 1.88356 0.00001 -0.00002 0.00027 0.00025 1.88381 A11 1.91120 -0.00001 0.00009 -0.00018 -0.00010 1.91110 A12 1.86500 0.00000 0.00002 -0.00005 -0.00003 1.86497 A13 1.98616 -0.00002 0.00000 -0.00024 -0.00024 1.98592 A14 1.85773 0.00000 -0.00004 0.00001 -0.00003 1.85770 A15 1.90843 0.00000 -0.00003 0.00009 0.00005 1.90849 A16 1.91358 0.00001 -0.00004 0.00009 0.00005 1.91363 A17 1.93580 0.00000 0.00005 0.00008 0.00013 1.93592 A18 1.85611 0.00000 0.00008 -0.00002 0.00006 1.85617 A19 1.96766 -0.00001 -0.00009 -0.00002 -0.00010 1.96756 A20 1.92223 0.00000 0.00007 -0.00016 -0.00010 1.92214 A21 1.89819 0.00001 0.00002 0.00006 0.00007 1.89826 A22 1.88910 0.00000 0.00007 -0.00013 -0.00006 1.88904 A23 1.93124 0.00000 -0.00007 0.00015 0.00009 1.93132 A24 1.85197 0.00000 0.00000 0.00011 0.00012 1.85209 A25 1.99927 0.00002 -0.00002 0.00005 0.00004 1.99931 A26 1.91242 0.00000 0.00008 -0.00003 0.00005 1.91247 A27 1.92081 -0.00003 0.00001 -0.00021 -0.00020 1.92061 A28 1.90128 -0.00002 -0.00001 -0.00001 -0.00002 1.90126 A29 1.87432 0.00000 -0.00004 -0.00003 -0.00007 1.87425 A30 1.84951 0.00001 -0.00003 0.00026 0.00022 1.84974 A31 1.92897 -0.00003 -0.00003 -0.00006 -0.00008 1.92889 A32 1.89461 0.00003 0.00018 -0.00004 0.00014 1.89475 A33 1.96995 0.00000 -0.00033 0.00008 -0.00025 1.96969 A34 1.90049 0.00005 0.00018 0.00021 0.00039 1.90088 A35 1.80631 0.00000 -0.00011 0.00026 0.00015 1.80646 A36 1.96155 -0.00004 0.00011 -0.00044 -0.00033 1.96122 A37 1.92877 0.00001 -0.00003 -0.00001 -0.00005 1.92872 A38 1.87357 0.00000 0.00001 -0.00004 -0.00003 1.87354 A39 1.88369 -0.00006 -0.00022 -0.00009 -0.00031 1.88337 A40 1.87673 0.00000 0.00000 0.00021 0.00021 1.87694 A41 1.95217 0.00003 0.00016 -0.00004 0.00012 1.95228 A42 1.94773 0.00001 0.00009 -0.00002 0.00007 1.94780 A43 1.71292 -0.00001 -0.00017 0.00055 0.00038 1.71330 A44 1.87684 -0.00001 -0.00002 0.00022 0.00020 1.87704 A45 1.92582 0.00000 0.00013 -0.00023 -0.00010 1.92572 A46 1.86724 0.00000 -0.00011 0.00000 -0.00011 1.86713 A47 1.93998 -0.00001 0.00007 -0.00011 -0.00004 1.93994 A48 1.94924 0.00000 -0.00009 0.00006 -0.00003 1.94921 A49 1.90334 0.00001 0.00001 0.00006 0.00007 1.90341 A50 1.94750 0.00001 0.00006 -0.00004 0.00002 1.94751 A51 1.92865 0.00000 0.00009 -0.00019 -0.00009 1.92856 A52 1.95610 0.00000 -0.00014 0.00018 0.00005 1.95615 A53 1.87176 0.00000 0.00002 0.00000 0.00002 1.87178 A54 1.89036 -0.00001 -0.00001 -0.00005 -0.00007 1.89029 A55 1.86557 0.00000 -0.00002 0.00010 0.00008 1.86565 A56 2.04403 -0.00008 -0.00023 0.00011 -0.00012 2.04391 A57 2.15816 -0.00010 -0.00001 -0.00020 -0.00020 2.15796 A58 2.06866 0.00017 0.00007 0.00014 0.00021 2.06887 A59 2.06466 0.00006 0.00007 0.00004 0.00010 2.06476 A60 1.81086 0.00001 0.00016 -0.00003 0.00013 1.81099 A61 1.94817 -0.00006 -0.00012 -0.00021 -0.00033 1.94784 A62 1.85787 0.00000 -0.00001 0.00022 0.00021 1.85808 A63 1.91023 -0.00003 -0.00017 0.00002 -0.00015 1.91008 A64 1.85577 0.00001 0.00011 -0.00001 0.00010 1.85587 A65 1.95802 0.00008 0.00007 0.00017 0.00024 1.95825 A66 1.85896 0.00002 0.00000 0.00013 0.00013 1.85909 A67 1.98199 -0.00008 -0.00018 0.00025 0.00006 1.98205 A68 1.95202 -0.00003 -0.00001 -0.00010 -0.00011 1.95191 A69 1.78928 -0.00001 0.00010 -0.00045 -0.00035 1.78893 A70 1.92576 0.00003 0.00002 -0.00001 0.00001 1.92577 A71 1.95327 -0.00001 -0.00006 -0.00013 -0.00020 1.95307 A72 1.92393 -0.00001 0.00007 -0.00012 -0.00005 1.92388 A73 1.81247 -0.00001 -0.00007 0.00003 -0.00004 1.81242 A74 1.88230 0.00001 0.00005 0.00014 0.00019 1.88250 A75 1.94690 -0.00002 -0.00006 0.00001 -0.00005 1.94685 A76 1.94560 0.00004 0.00007 0.00007 0.00013 1.94573 A77 1.93007 -0.00002 0.00003 -0.00027 -0.00024 1.92983 A78 1.99957 0.00000 -0.00011 0.00016 0.00006 1.99962 A79 1.65736 0.00002 0.00007 0.00013 0.00020 1.65757 A80 1.86472 0.00003 0.00003 0.00003 0.00006 1.86478 A81 1.97674 0.00001 0.00008 -0.00003 0.00005 1.97679 A82 2.03222 -0.00003 -0.00011 -0.00003 -0.00013 2.03209 A83 1.91726 -0.00001 -0.00001 -0.00001 -0.00003 1.91724 A84 1.98107 -0.00001 0.00001 -0.00011 -0.00009 1.98097 A85 1.92647 0.00001 0.00002 -0.00003 -0.00001 1.92646 A86 1.87551 0.00001 0.00001 0.00007 0.00008 1.87559 A87 1.87930 0.00000 0.00000 0.00001 0.00001 1.87931 A88 1.88075 0.00000 -0.00003 0.00008 0.00005 1.88080 A89 1.93023 -0.00001 0.00000 -0.00010 -0.00011 1.93012 A90 1.92029 0.00000 -0.00001 0.00003 0.00001 1.92030 A91 1.98098 -0.00001 -0.00002 -0.00001 -0.00003 1.98095 A92 1.87386 0.00001 0.00003 -0.00004 -0.00001 1.87385 A93 1.87467 0.00001 0.00000 0.00005 0.00005 1.87472 A94 1.87985 0.00001 0.00001 0.00009 0.00009 1.87994 A95 1.94596 0.00000 -0.00001 -0.00013 -0.00014 1.94582 A96 1.80668 0.00001 0.00004 0.00011 0.00016 1.80683 A97 1.95563 0.00000 -0.00001 0.00010 0.00010 1.95573 A98 1.92475 -0.00002 -0.00015 0.00004 -0.00012 1.92463 A99 1.86878 0.00000 -0.00001 0.00001 0.00000 1.86878 A100 1.96345 0.00001 0.00014 -0.00014 0.00000 1.96345 A101 1.86295 -0.00003 0.00007 -0.00001 0.00006 1.86301 A102 2.14129 -0.00008 -0.00014 -0.00011 -0.00025 2.14105 A103 2.21942 0.00010 0.00012 0.00000 0.00012 2.21954 A104 1.98818 -0.00006 -0.00006 -0.00010 -0.00016 1.98802 A105 2.22998 0.00009 0.00012 0.00013 0.00025 2.23023 A106 2.04868 -0.00003 -0.00011 0.00001 -0.00010 2.04858 A107 1.88052 0.00001 0.00004 0.00008 0.00012 1.88063 A108 1.94786 0.00000 -0.00004 0.00000 -0.00005 1.94781 A109 1.94140 0.00000 0.00003 0.00000 0.00002 1.94142 A110 1.86578 0.00000 -0.00014 0.00003 -0.00010 1.86567 A111 1.92497 0.00000 0.00006 -0.00006 0.00000 1.92497 A112 1.90186 0.00000 0.00005 -0.00004 0.00001 1.90187 A113 1.71492 0.00001 0.00014 -0.00024 -0.00010 1.71482 D1 0.73608 0.00001 0.00012 0.00141 0.00152 0.73760 D2 2.78629 0.00002 0.00018 0.00156 0.00174 2.78803 D3 -1.42282 0.00002 0.00013 0.00164 0.00177 -1.42105 D4 -1.21472 -0.00001 -0.00014 0.00131 0.00117 -1.21355 D5 0.83550 0.00000 -0.00008 0.00146 0.00139 0.83688 D6 2.90957 0.00000 -0.00012 0.00154 0.00142 2.91099 D7 3.09428 -0.00001 -0.00032 0.00119 0.00087 3.09515 D8 -1.13869 0.00001 -0.00026 0.00134 0.00108 -1.13761 D9 0.93538 0.00000 -0.00031 0.00142 0.00112 0.93650 D10 0.22224 0.00000 -0.00010 -0.00119 -0.00129 0.22095 D11 -1.86096 -0.00006 -0.00041 -0.00139 -0.00180 -1.86276 D12 2.23564 -0.00002 -0.00046 -0.00085 -0.00131 2.23434 D13 2.16419 0.00003 0.00026 -0.00121 -0.00095 2.16324 D14 0.08099 -0.00003 -0.00005 -0.00141 -0.00146 0.07953 D15 -2.10559 0.00001 -0.00010 -0.00087 -0.00097 -2.10656 D16 -2.11934 0.00003 0.00024 -0.00093 -0.00068 -2.12003 D17 2.08065 -0.00003 -0.00007 -0.00112 -0.00120 2.07945 D18 -0.10594 0.00001 -0.00012 -0.00058 -0.00070 -0.10664 D19 -1.20739 0.00001 0.00019 0.00069 0.00087 -1.20651 D20 0.83438 0.00002 0.00017 0.00091 0.00108 0.83546 D21 2.93612 0.00000 0.00015 0.00081 0.00096 2.93709 D22 1.13352 0.00000 -0.00017 0.00040 0.00023 1.13375 D23 -3.10789 0.00001 -0.00018 0.00061 0.00043 -3.10746 D24 -1.00615 -0.00002 -0.00020 0.00052 0.00032 -1.00584 D25 3.12208 0.00000 -0.00015 0.00068 0.00054 3.12261 D26 -1.11934 0.00001 -0.00016 0.00090 0.00074 -1.11860 D27 0.98240 -0.00001 -0.00018 0.00081 0.00063 0.98303 D28 -1.07044 0.00000 0.00013 -0.00080 -0.00067 -1.07111 D29 1.03919 0.00000 0.00004 -0.00082 -0.00078 1.03841 D30 3.03750 0.00000 0.00010 -0.00079 -0.00070 3.03681 D31 -3.12102 -0.00002 -0.00002 -0.00074 -0.00076 -3.12178 D32 -1.01138 -0.00001 -0.00010 -0.00077 -0.00087 -1.01225 D33 0.98693 -0.00001 -0.00005 -0.00074 -0.00079 0.98614 D34 1.13817 -0.00002 -0.00008 -0.00074 -0.00082 1.13735 D35 -3.03538 -0.00001 -0.00016 -0.00076 -0.00093 -3.03631 D36 -1.03707 -0.00001 -0.00011 -0.00074 -0.00085 -1.03791 D37 2.38089 -0.00002 0.00106 -0.00345 -0.00239 2.37850 D38 -1.82992 0.00000 0.00118 -0.00364 -0.00246 -1.83238 D39 0.22408 -0.00001 0.00128 -0.00374 -0.00246 0.22162 D40 -1.89442 0.00001 -0.00132 0.00343 0.00212 -1.89230 D41 2.22617 0.00001 -0.00129 0.00371 0.00242 2.22859 D42 0.19041 0.00000 -0.00131 0.00350 0.00219 0.19260 D43 0.35588 0.00000 -0.00042 0.00004 -0.00038 0.35550 D44 -1.75603 0.00000 -0.00050 0.00034 -0.00017 -1.75619 D45 2.50449 0.00000 -0.00055 0.00026 -0.00029 2.50420 D46 -1.72220 0.00000 -0.00033 0.00011 -0.00022 -1.72242 D47 2.44907 0.00001 -0.00041 0.00041 0.00000 2.44907 D48 0.42641 0.00000 -0.00046 0.00034 -0.00013 0.42628 D49 2.51637 -0.00001 -0.00043 0.00003 -0.00040 2.51597 D50 0.40446 0.00000 -0.00051 0.00033 -0.00018 0.40428 D51 -1.61821 -0.00001 -0.00056 0.00026 -0.00031 -1.61851 D52 0.66990 0.00001 0.00041 0.00016 0.00056 0.67046 D53 2.81237 0.00001 0.00045 0.00015 0.00060 2.81297 D54 -1.44370 0.00001 0.00046 0.00032 0.00078 -1.44292 D55 2.80060 0.00000 0.00049 -0.00016 0.00033 2.80093 D56 -1.34011 0.00000 0.00053 -0.00016 0.00036 -1.33975 D57 0.68699 0.00000 0.00054 0.00001 0.00055 0.68754 D58 -1.46018 0.00001 0.00050 -0.00001 0.00048 -1.45970 D59 0.68229 0.00000 0.00054 -0.00002 0.00052 0.68281 D60 2.70940 0.00000 0.00055 0.00015 0.00070 2.71010 D61 -0.96222 -0.00001 -0.00021 0.00050 0.00029 -0.96192 D62 1.11742 0.00003 0.00011 0.00055 0.00066 1.11808 D63 -3.07586 0.00001 0.00026 0.00029 0.00055 -3.07531 D64 -3.11071 -0.00002 -0.00030 0.00052 0.00022 -3.11048 D65 -1.03107 0.00003 0.00002 0.00057 0.00059 -1.03048 D66 1.05884 0.00000 0.00017 0.00030 0.00047 1.05931 D67 1.17677 -0.00003 -0.00024 0.00024 0.00001 1.17678 D68 -3.02678 0.00002 0.00008 0.00029 0.00037 -3.02641 D69 -0.93687 -0.00001 0.00023 0.00003 0.00026 -0.93661 D70 3.11233 0.00001 0.00051 -0.00024 0.00027 3.11260 D71 1.03141 0.00001 0.00038 -0.00009 0.00029 1.03170 D72 -1.04733 0.00001 0.00043 -0.00021 0.00023 -1.04710 D73 1.01138 0.00000 0.00033 -0.00027 0.00005 1.01143 D74 -1.06955 0.00000 0.00020 -0.00013 0.00008 -1.06947 D75 3.13490 0.00000 0.00025 -0.00024 0.00001 3.13491 D76 -0.97934 0.00000 0.00029 -0.00048 -0.00019 -0.97953 D77 -3.06027 -0.00001 0.00017 -0.00033 -0.00016 -3.06043 D78 1.14418 -0.00001 0.00022 -0.00044 -0.00023 1.14395 D79 -1.24427 0.00000 0.00024 0.00105 0.00128 -1.24298 D80 2.06824 0.00003 0.00137 0.00067 0.00204 2.07028 D81 0.84147 -0.00003 -0.00003 0.00119 0.00115 0.84262 D82 -2.12920 0.00000 0.00109 0.00081 0.00191 -2.12729 D83 2.88907 0.00000 0.00017 0.00138 0.00154 2.89061 D84 -0.08160 0.00003 0.00130 0.00100 0.00230 -0.07930 D85 -0.86504 0.00003 0.00047 -0.00033 0.00014 -0.86490 D86 2.07622 0.00002 0.00015 -0.00009 0.00006 2.07628 D87 -2.99031 0.00003 0.00056 -0.00023 0.00034 -2.98997 D88 -0.04905 0.00002 0.00024 0.00002 0.00026 -0.04879 D89 1.18952 0.00000 0.00040 -0.00045 -0.00006 1.18946 D90 -2.15241 -0.00001 0.00007 -0.00021 -0.00013 -2.15254 D91 -0.67414 0.00001 -0.00081 0.00276 0.00195 -0.67219 D92 1.44438 0.00000 -0.00066 0.00263 0.00197 1.44635 D93 -2.77046 0.00001 -0.00064 0.00257 0.00194 -2.76852 D94 0.87648 -0.00001 -0.00006 -0.00050 -0.00057 0.87591 D95 2.91969 -0.00001 -0.00023 -0.00042 -0.00065 2.91905 D96 -1.23534 -0.00001 -0.00018 -0.00048 -0.00066 -1.23600 D97 -1.23316 0.00000 -0.00025 -0.00030 -0.00055 -1.23371 D98 0.81006 0.00000 -0.00042 -0.00021 -0.00063 0.80942 D99 2.93821 0.00000 -0.00037 -0.00028 -0.00064 2.93757 D100 2.92000 0.00000 -0.00025 -0.00034 -0.00059 2.91941 D101 -1.31997 0.00000 -0.00042 -0.00025 -0.00067 -1.32065 D102 0.80818 -0.00001 -0.00037 -0.00032 -0.00068 0.80750 D103 -2.26835 0.00002 0.00030 0.00050 0.00080 -2.26755 D104 1.96284 -0.00003 0.00015 0.00023 0.00038 1.96322 D105 -0.02862 -0.00002 -0.00001 0.00035 0.00035 -0.02828 D106 1.04642 0.00007 0.00147 0.00013 0.00160 1.04802 D107 -1.00558 0.00002 0.00133 -0.00015 0.00118 -1.00440 D108 -2.99704 0.00003 0.00117 -0.00002 0.00114 -2.99590 D109 -0.71971 -0.00005 -0.00129 -0.00058 -0.00187 -0.72158 D110 -2.86090 -0.00006 -0.00132 -0.00065 -0.00197 -2.86286 D111 1.29911 -0.00006 -0.00123 -0.00087 -0.00211 1.29700 D112 1.30723 0.00001 -0.00105 -0.00044 -0.00149 1.30574 D113 -0.83396 0.00000 -0.00108 -0.00050 -0.00158 -0.83554 D114 -2.95713 0.00000 -0.00099 -0.00073 -0.00172 -2.95886 D115 -2.97710 0.00001 -0.00100 -0.00033 -0.00133 -2.97843 D116 1.16490 -0.00001 -0.00104 -0.00039 -0.00143 1.16347 D117 -0.95828 0.00000 -0.00095 -0.00062 -0.00157 -0.95985 D118 -0.57898 -0.00005 -0.00020 -0.00084 -0.00104 -0.58002 D119 -2.67379 -0.00005 -0.00028 -0.00084 -0.00112 -2.67491 D120 1.52342 -0.00008 -0.00035 -0.00088 -0.00123 1.52219 D121 1.50863 0.00000 -0.00016 -0.00062 -0.00078 1.50785 D122 -0.58618 0.00000 -0.00023 -0.00063 -0.00086 -0.58705 D123 -2.67216 -0.00003 -0.00031 -0.00066 -0.00097 -2.67313 D124 -2.71158 0.00001 -0.00008 -0.00094 -0.00102 -2.71260 D125 1.47679 0.00001 -0.00016 -0.00095 -0.00110 1.47569 D126 -0.60919 -0.00002 -0.00023 -0.00098 -0.00121 -0.61040 D127 2.99907 -0.00003 -0.00022 0.00044 0.00022 2.99928 D128 0.89081 -0.00004 -0.00021 0.00049 0.00028 0.89109 D129 -1.23983 -0.00002 -0.00009 0.00038 0.00030 -1.23953 D130 -1.16788 0.00002 -0.00017 0.00048 0.00031 -1.16756 D131 3.00705 0.00000 -0.00016 0.00054 0.00038 3.00743 D132 0.87641 0.00003 -0.00004 0.00043 0.00039 0.87680 D133 0.91357 -0.00001 -0.00011 0.00011 0.00000 0.91357 D134 -1.19468 -0.00003 -0.00011 0.00017 0.00006 -1.19462 D135 2.95786 0.00000 0.00002 0.00006 0.00008 2.95794 D136 2.14809 0.00001 0.00022 0.00131 0.00153 2.14963 D137 0.07917 0.00002 0.00039 0.00127 0.00165 0.08082 D138 -2.04075 0.00001 0.00019 0.00131 0.00150 -2.03925 D139 -2.02841 -0.00001 0.00007 0.00117 0.00125 -2.02716 D140 2.18585 0.00000 0.00024 0.00113 0.00137 2.18722 D141 0.06593 -0.00002 0.00004 0.00117 0.00121 0.06715 D142 0.07695 0.00000 0.00015 0.00140 0.00155 0.07850 D143 -1.99197 0.00002 0.00031 0.00136 0.00167 -1.99031 D144 2.17129 0.00000 0.00012 0.00140 0.00152 2.17280 D145 3.12398 0.00000 0.00045 -0.00075 -0.00030 3.12367 D146 1.02395 0.00000 0.00043 -0.00076 -0.00032 1.02363 D147 -1.08949 0.00000 0.00045 -0.00076 -0.00031 -1.08980 D148 -0.97252 0.00000 0.00036 -0.00070 -0.00035 -0.97286 D149 -3.07254 0.00000 0.00034 -0.00071 -0.00037 -3.07291 D150 1.09720 0.00000 0.00036 -0.00071 -0.00036 1.09685 D151 1.28813 -0.00001 0.00030 -0.00074 -0.00044 1.28769 D152 -0.81189 -0.00001 0.00029 -0.00075 -0.00046 -0.81235 D153 -2.92533 -0.00001 0.00030 -0.00075 -0.00045 -2.92578 D154 -3.08931 -0.00001 0.00002 -0.00116 -0.00113 -3.09045 D155 1.12666 0.00000 0.00000 -0.00106 -0.00106 1.12560 D156 -0.98106 -0.00001 0.00001 -0.00118 -0.00117 -0.98223 D157 1.04993 0.00001 0.00003 -0.00093 -0.00091 1.04902 D158 -1.01729 0.00001 0.00000 -0.00084 -0.00083 -1.01812 D159 -3.12500 0.00000 0.00002 -0.00096 -0.00094 -3.12594 D160 -1.17854 -0.00001 -0.00003 -0.00089 -0.00092 -1.17946 D161 3.03744 -0.00001 -0.00005 -0.00080 -0.00085 3.03659 D162 0.92972 -0.00001 -0.00004 -0.00092 -0.00096 0.92876 D163 -0.85356 0.00000 0.00036 0.00033 0.00069 -0.85287 D164 1.94728 0.00002 0.00052 0.00003 0.00055 1.94783 D165 1.15226 -0.00001 0.00046 0.00008 0.00054 1.15280 D166 -2.33008 0.00001 0.00062 -0.00022 0.00040 -2.32968 D167 -2.95862 0.00001 0.00048 0.00006 0.00055 -2.95807 D168 -0.15778 0.00003 0.00065 -0.00024 0.00041 -0.15737 D169 0.50621 -0.00001 -0.00050 -0.00101 -0.00151 0.50471 D170 -2.27466 0.00001 -0.00061 -0.00066 -0.00127 -2.27593 D171 -1.57735 -0.00001 -0.00043 -0.00094 -0.00137 -1.57871 D172 1.92497 0.00001 -0.00054 -0.00059 -0.00113 1.92384 D173 2.62087 -0.00001 -0.00040 -0.00089 -0.00129 2.61958 D174 -0.16000 0.00002 -0.00051 -0.00054 -0.00105 -0.16105 D175 -2.59346 0.00004 0.00044 -0.00027 0.00017 -2.59329 D176 0.34181 0.00003 0.00011 -0.00003 0.00008 0.34189 D177 0.13488 0.00002 0.00061 -0.00065 -0.00003 0.13484 D178 3.07015 0.00002 0.00029 -0.00041 -0.00012 3.07003 D179 -0.65309 0.00000 0.00090 -0.00202 -0.00112 -0.65421 D180 -2.74895 0.00000 0.00100 -0.00207 -0.00107 -2.75002 D181 1.46898 0.00000 0.00099 -0.00201 -0.00102 1.46796 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011055 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-1.002445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854377 0.112136 -0.631595 2 6 0 -2.394242 0.138237 -0.349742 3 6 0 -2.971428 1.519301 -0.718066 4 6 0 -2.370277 2.683454 0.098884 5 6 0 -1.015902 2.328756 0.729072 6 6 0 -0.091232 1.457250 -0.171871 7 1 0 -0.801550 0.139862 -1.729052 8 6 0 -0.169792 -1.221295 -0.229093 9 16 0 -3.208507 -1.144242 -1.458690 10 6 0 -4.343493 -1.875822 -0.220546 11 1 0 -2.760897 1.669428 -1.783427 12 1 0 -4.059476 1.494818 -0.619979 13 1 0 -3.056072 2.974137 0.901585 14 1 0 -2.275958 3.558944 -0.552322 15 1 0 -0.484170 3.249186 0.999809 16 1 0 -1.168813 1.784347 1.662636 17 6 0 0.283452 2.263534 -1.431023 18 6 0 1.149783 1.170888 0.745262 19 8 0 0.923971 0.781763 1.884229 20 6 0 2.599661 1.557288 0.370294 21 1 0 -0.156011 -1.331483 0.856353 22 1 0 -0.778012 -2.036536 -0.636019 23 1 0 1.251538 -0.965851 -1.867384 24 6 0 3.712964 0.462852 0.485884 25 1 0 2.857027 2.340676 1.095336 26 1 0 2.649110 2.022153 -0.613377 27 6 0 3.557458 -0.398277 1.766379 28 1 0 4.673888 0.991858 0.464072 29 6 0 3.656067 -0.618362 -0.661677 30 6 0 4.897515 -1.541175 -0.601583 31 6 0 3.600818 -0.040121 -2.079807 32 1 0 4.837011 -2.297736 -1.390986 33 1 0 3.153413 0.178805 2.597736 34 1 0 4.527992 -0.795962 2.074670 35 6 0 2.584587 -1.537832 1.333861 36 1 0 3.028499 -2.527860 1.495052 37 6 0 2.381753 -1.287414 -0.150119 38 1 0 1.649663 -1.511644 1.892679 39 6 0 1.215552 -1.222564 -0.808837 40 1 0 5.003157 -2.067099 0.348613 41 1 0 5.812523 -0.961047 -0.766112 42 1 0 3.510819 -0.842802 -2.819877 43 1 0 4.525621 0.504568 -2.299112 44 1 0 2.767046 0.644590 -2.238003 45 6 0 -3.596801 -1.942451 1.103199 46 16 0 -2.869675 -0.289382 1.418632 47 1 0 -5.249410 -1.271561 -0.132150 48 1 0 -4.612697 -2.872219 -0.583350 49 1 0 -4.272565 -2.156819 1.936460 50 1 0 -2.812702 -2.702560 1.077340 51 1 0 0.780311 3.204819 -1.173577 52 1 0 -0.612507 2.516221 -2.004537 53 1 0 0.939969 1.700364 -2.099228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4371601 0.1570193 0.1461564 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.4220892864 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.80190762 A.U. after 8 cycles Convg = 0.4525D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000033585 0.000041610 -0.000047189 2 6 -0.000020160 0.000032331 -0.000089424 3 6 0.000006533 0.000000517 -0.000000897 4 6 -0.000011756 0.000000414 -0.000003819 5 6 -0.000020776 0.000032285 0.000025678 6 6 -0.000012624 0.000012954 -0.000011828 7 1 -0.000014333 -0.000007895 0.000027762 8 6 0.000005773 0.000030201 0.000034046 9 16 0.000016449 -0.000054577 0.000030063 10 6 -0.000010616 -0.000001509 0.000011401 11 1 -0.000010535 -0.000000787 0.000024772 12 1 0.000002069 -0.000013398 -0.000002576 13 1 0.000017871 -0.000003490 -0.000005146 14 1 0.000001151 0.000011610 0.000013120 15 1 0.000004309 -0.000001883 -0.000002689 16 1 0.000002883 -0.000001211 -0.000028296 17 6 0.000012932 -0.000014589 0.000022784 18 6 -0.000039503 -0.000073777 -0.000055676 19 8 0.000050072 0.000000171 0.000035274 20 6 -0.000010933 0.000015377 -0.000002576 21 1 0.000008753 -0.000002422 -0.000014599 22 1 -0.000025019 0.000000132 0.000012698 23 1 0.000001734 -0.000004793 0.000005951 24 6 -0.000000596 -0.000022581 -0.000027758 25 1 0.000001259 0.000014021 -0.000010139 26 1 -0.000011758 0.000010258 -0.000000707 27 6 0.000040952 -0.000035176 0.000012283 28 1 -0.000000005 0.000032911 0.000006691 29 6 0.000011216 0.000002832 0.000004514 30 6 0.000006540 -0.000011855 -0.000005493 31 6 0.000019774 0.000020910 -0.000017719 32 1 -0.000004198 0.000000603 0.000003338 33 1 0.000026531 0.000007053 -0.000018288 34 1 0.000015120 0.000008095 -0.000010635 35 6 -0.000037302 0.000010108 -0.000012908 36 1 -0.000015986 -0.000005752 -0.000010820 37 6 0.000010742 0.000015085 0.000007361 38 1 0.000004308 0.000001076 0.000000093 39 6 -0.000004798 -0.000020005 -0.000014351 40 1 -0.000010603 0.000004525 -0.000001717 41 1 -0.000003440 0.000029204 0.000001979 42 1 -0.000007797 -0.000001004 0.000003806 43 1 0.000005104 0.000023819 0.000003749 44 1 0.000021582 0.000010947 0.000009309 45 6 0.000003592 0.000022946 0.000041200 46 16 -0.000048218 -0.000061061 0.000037417 47 1 0.000004093 -0.000014024 0.000009505 48 1 -0.000023343 -0.000009332 0.000000694 49 1 -0.000001864 -0.000020359 -0.000008362 50 1 -0.000023602 -0.000010027 -0.000003317 51 1 0.000013267 0.000010962 0.000009239 52 1 0.000010315 -0.000009945 0.000018869 53 1 0.000011257 -0.000001509 -0.000006664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089424 RMS 0.000021129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066949 RMS 0.000014854 Search for a local minimum. Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 DE= -1.86D-06 DEPred=-1.00D-06 R= 1.85D+00 SS= 1.41D+00 RLast= 1.42D-02 DXNew= 3.5676D-01 4.2643D-02 Trust test= 1.85D+00 RLast= 1.42D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 0 0 -1 1 1 0 Eigenvalues --- 0.00191 0.00224 0.00232 0.00245 0.00274 Eigenvalues --- 0.00388 0.00581 0.00641 0.00662 0.00792 Eigenvalues --- 0.01149 0.01389 0.01559 0.01768 0.01848 Eigenvalues --- 0.02118 0.02445 0.02732 0.02847 0.03290 Eigenvalues --- 0.03482 0.03501 0.03672 0.03863 0.04023 Eigenvalues --- 0.04141 0.04309 0.04346 0.04400 0.04638 Eigenvalues --- 0.04728 0.04814 0.04964 0.05067 0.05170 Eigenvalues --- 0.05197 0.05244 0.05322 0.05374 0.05468 Eigenvalues --- 0.05541 0.05554 0.05571 0.05597 0.05652 Eigenvalues --- 0.05711 0.05806 0.06034 0.06155 0.06290 Eigenvalues --- 0.06522 0.06873 0.07307 0.07523 0.07880 Eigenvalues --- 0.08144 0.08270 0.08358 0.08475 0.08558 Eigenvalues --- 0.08651 0.08758 0.09113 0.09623 0.09898 Eigenvalues --- 0.10070 0.10377 0.10467 0.10626 0.10923 Eigenvalues --- 0.10978 0.11058 0.11480 0.11991 0.12253 Eigenvalues --- 0.12807 0.14023 0.15571 0.15766 0.15894 Eigenvalues --- 0.15960 0.15988 0.15998 0.16000 0.16004 Eigenvalues --- 0.16029 0.16051 0.16156 0.16874 0.18312 Eigenvalues --- 0.19351 0.19825 0.20180 0.20457 0.20703 Eigenvalues --- 0.21465 0.22812 0.23440 0.23619 0.24101 Eigenvalues --- 0.24836 0.25136 0.25807 0.25959 0.26198 Eigenvalues --- 0.26699 0.26766 0.26943 0.27186 0.27573 Eigenvalues --- 0.27878 0.27979 0.28118 0.28378 0.28594 Eigenvalues --- 0.28759 0.29110 0.29486 0.30441 0.31148 Eigenvalues --- 0.31324 0.31568 0.31787 0.31831 0.31864 Eigenvalues --- 0.31888 0.31937 0.31961 0.31971 0.32028 Eigenvalues --- 0.32065 0.32120 0.32147 0.32169 0.32209 Eigenvalues --- 0.32214 0.32223 0.32242 0.32281 0.32314 Eigenvalues --- 0.32365 0.32411 0.32660 0.32714 0.32818 Eigenvalues --- 0.32846 0.33021 0.33367 0.33463 0.34120 Eigenvalues --- 0.36116 0.55037 0.99024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.80373397D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62209 0.24003 0.10646 0.02066 0.01077 Iteration 1 RMS(Cart)= 0.00085113 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95868 0.00003 0.00002 0.00007 0.00009 2.95877 R2 3.04889 0.00000 -0.00013 0.00018 0.00004 3.04893 R3 2.07696 0.00003 0.00007 -0.00001 0.00006 2.07702 R4 2.93285 0.00001 0.00009 -0.00014 -0.00005 2.93281 R5 2.91297 0.00003 0.00004 0.00007 0.00011 2.91307 R6 3.55427 0.00004 -0.00010 0.00026 0.00017 3.55443 R7 3.55351 -0.00005 -0.00004 -0.00015 -0.00019 3.55331 R8 2.91780 0.00003 0.00000 0.00004 0.00005 2.91785 R9 2.07169 0.00002 0.00002 0.00003 0.00005 2.07175 R10 2.06497 0.00001 0.00001 0.00003 0.00004 2.06501 R11 2.90138 0.00000 -0.00006 0.00005 -0.00001 2.90136 R12 2.06935 0.00002 0.00002 0.00004 0.00005 2.06940 R13 2.06962 0.00002 0.00003 0.00001 0.00004 2.06966 R14 2.94351 -0.00003 0.00002 -0.00010 -0.00008 2.94342 R15 2.07287 0.00000 0.00000 0.00002 0.00001 2.07289 R16 2.06258 0.00003 0.00005 0.00001 0.00006 2.06264 R17 2.91284 0.00004 0.00001 0.00012 0.00013 2.91297 R18 2.96588 -0.00002 0.00000 -0.00003 -0.00003 2.96585 R19 2.06190 0.00002 0.00000 0.00005 0.00005 2.06196 R20 2.07021 0.00001 0.00001 0.00003 0.00004 2.07025 R21 2.83792 -0.00001 -0.00001 0.00002 0.00001 2.83792 R22 3.46207 0.00000 -0.00007 0.00013 0.00006 3.46213 R23 2.87480 0.00000 -0.00002 0.00003 0.00001 2.87481 R24 2.06459 0.00002 0.00002 0.00003 0.00004 2.06463 R25 2.06742 0.00001 0.00002 0.00002 0.00004 2.06746 R26 2.06937 0.00001 0.00001 0.00004 0.00005 2.06941 R27 2.06622 0.00002 0.00002 0.00004 0.00006 2.06627 R28 2.06549 -0.00001 0.00000 0.00000 0.00000 2.06549 R29 2.31417 -0.00002 -0.00002 0.00002 -0.00001 2.31416 R30 2.92270 0.00004 0.00003 0.00006 0.00009 2.92279 R31 2.95825 -0.00002 0.00003 -0.00014 -0.00011 2.95814 R32 2.07493 0.00001 0.00000 0.00002 0.00002 2.07496 R33 2.05811 0.00001 -0.00001 0.00004 0.00003 2.05814 R34 2.05947 0.00000 0.00001 0.00000 0.00001 2.05948 R35 2.93084 0.00000 0.00004 -0.00005 -0.00002 2.93082 R36 2.07328 0.00003 0.00004 0.00004 0.00009 2.07336 R37 2.98143 -0.00001 -0.00017 0.00020 0.00003 2.98146 R38 2.05922 0.00003 0.00003 0.00002 0.00005 2.05927 R39 2.06589 0.00000 0.00001 0.00002 0.00003 2.06591 R40 2.94709 0.00001 -0.00002 0.00006 0.00004 2.94712 R41 2.92535 0.00002 0.00007 -0.00006 0.00001 2.92536 R42 2.89598 -0.00001 0.00001 -0.00003 -0.00003 2.89595 R43 2.88652 0.00001 -0.00002 0.00005 0.00003 2.88655 R44 2.06940 0.00001 0.00000 0.00003 0.00003 2.06944 R45 2.06199 0.00000 0.00001 0.00000 0.00001 2.06200 R46 2.07083 0.00002 0.00003 0.00003 0.00006 2.07089 R47 2.07018 0.00002 0.00001 0.00003 0.00004 2.07022 R48 2.07013 0.00001 0.00002 0.00002 0.00004 2.07017 R49 2.06061 0.00002 0.00002 0.00002 0.00005 2.06066 R50 2.07285 0.00002 0.00002 0.00001 0.00003 2.07288 R51 2.86968 0.00002 0.00001 -0.00002 0.00000 2.86967 R52 2.05889 0.00000 0.00000 0.00002 0.00002 2.05891 R53 2.53402 0.00003 0.00000 0.00004 0.00005 2.53407 R54 3.46436 -0.00002 0.00006 -0.00017 -0.00012 3.46425 R55 2.06745 0.00002 0.00002 0.00003 0.00005 2.06750 R56 2.06426 0.00002 0.00002 0.00002 0.00004 2.06430 A1 1.98233 0.00001 0.00004 0.00011 0.00015 1.98248 A2 1.79939 0.00000 0.00005 -0.00010 -0.00005 1.79934 A3 1.98391 0.00000 0.00000 -0.00003 -0.00003 1.98389 A4 1.81394 -0.00002 -0.00005 0.00002 -0.00003 1.81391 A5 2.01946 0.00000 0.00002 -0.00007 -0.00005 2.01941 A6 1.83323 0.00001 -0.00008 0.00007 -0.00001 1.83322 A7 1.91791 -0.00004 0.00009 -0.00010 -0.00001 1.91791 A8 1.88418 0.00005 0.00003 0.00012 0.00015 1.88433 A9 1.99782 0.00001 -0.00015 0.00023 0.00008 1.99791 A10 1.88381 -0.00002 -0.00007 -0.00016 -0.00022 1.88358 A11 1.91110 0.00002 0.00006 -0.00003 0.00003 1.91113 A12 1.86497 -0.00002 0.00004 -0.00008 -0.00005 1.86492 A13 1.98592 0.00002 0.00006 0.00014 0.00020 1.98612 A14 1.85770 0.00000 0.00001 -0.00005 -0.00004 1.85766 A15 1.90849 -0.00001 -0.00002 -0.00003 -0.00005 1.90843 A16 1.91363 -0.00001 -0.00003 -0.00005 -0.00008 1.91355 A17 1.93592 0.00000 -0.00003 0.00002 0.00000 1.93592 A18 1.85617 0.00000 0.00001 -0.00005 -0.00004 1.85613 A19 1.96756 0.00000 -0.00001 0.00004 0.00003 1.96759 A20 1.92214 0.00000 0.00007 -0.00003 0.00004 1.92218 A21 1.89826 0.00000 -0.00001 0.00001 0.00000 1.89826 A22 1.88904 0.00000 0.00005 -0.00005 0.00001 1.88905 A23 1.93132 -0.00001 -0.00005 -0.00002 -0.00007 1.93125 A24 1.85209 0.00000 -0.00005 0.00004 -0.00001 1.85208 A25 1.99931 -0.00002 -0.00002 -0.00001 -0.00003 1.99928 A26 1.91247 0.00000 0.00002 -0.00002 0.00000 1.91247 A27 1.92061 0.00001 0.00007 -0.00011 -0.00004 1.92057 A28 1.90126 0.00001 0.00001 0.00000 0.00001 1.90126 A29 1.87425 0.00000 0.00003 0.00000 0.00003 1.87428 A30 1.84974 0.00000 -0.00011 0.00015 0.00004 1.84978 A31 1.92889 0.00003 0.00000 0.00004 0.00004 1.92892 A32 1.89475 -0.00002 0.00003 0.00001 0.00004 1.89479 A33 1.96969 -0.00001 -0.00003 -0.00002 -0.00005 1.96964 A34 1.90088 -0.00002 -0.00009 0.00009 -0.00001 1.90087 A35 1.80646 -0.00003 -0.00011 -0.00011 -0.00021 1.80625 A36 1.96122 0.00005 0.00019 -0.00001 0.00018 1.96140 A37 1.92872 -0.00001 -0.00001 -0.00001 -0.00002 1.92871 A38 1.87354 -0.00001 0.00004 -0.00004 0.00000 1.87353 A39 1.88337 0.00003 0.00004 0.00006 0.00010 1.88347 A40 1.87694 0.00001 -0.00009 0.00012 0.00003 1.87697 A41 1.95228 -0.00001 0.00003 0.00005 0.00008 1.95236 A42 1.94780 -0.00001 0.00000 -0.00019 -0.00020 1.94760 A43 1.71330 0.00000 -0.00022 0.00044 0.00023 1.71353 A44 1.87704 -0.00001 -0.00008 0.00016 0.00008 1.87712 A45 1.92572 0.00000 0.00010 -0.00011 -0.00001 1.92571 A46 1.86713 0.00001 0.00001 0.00002 0.00003 1.86716 A47 1.93994 0.00000 0.00004 -0.00008 -0.00004 1.93989 A48 1.94921 0.00000 -0.00003 -0.00003 -0.00006 1.94915 A49 1.90341 0.00000 -0.00003 0.00004 0.00001 1.90342 A50 1.94751 0.00001 0.00003 0.00003 0.00006 1.94757 A51 1.92856 0.00001 0.00009 -0.00008 0.00002 1.92857 A52 1.95615 -0.00001 -0.00008 0.00007 -0.00001 1.95614 A53 1.87178 -0.00001 -0.00001 -0.00004 -0.00005 1.87173 A54 1.89029 0.00000 0.00002 -0.00002 0.00000 1.89029 A55 1.86565 0.00000 -0.00005 0.00003 -0.00002 1.86563 A56 2.04391 -0.00006 -0.00006 -0.00010 -0.00016 2.04376 A57 2.15796 0.00007 0.00008 0.00008 0.00016 2.15812 A58 2.06887 -0.00001 -0.00005 -0.00002 -0.00007 2.06880 A59 2.06476 0.00002 0.00001 -0.00009 -0.00008 2.06469 A60 1.81099 -0.00001 0.00001 0.00004 0.00006 1.81104 A61 1.94784 0.00001 0.00009 -0.00003 0.00006 1.94790 A62 1.85808 -0.00001 -0.00010 0.00008 -0.00001 1.85807 A63 1.91008 -0.00002 -0.00002 -0.00004 -0.00005 1.91002 A64 1.85587 0.00001 -0.00002 0.00006 0.00004 1.85591 A65 1.95825 0.00000 -0.00006 0.00000 -0.00006 1.95819 A66 1.85909 0.00000 -0.00005 0.00014 0.00009 1.85918 A67 1.98205 -0.00002 -0.00008 -0.00021 -0.00029 1.98177 A68 1.95191 0.00000 0.00003 0.00001 0.00004 1.95195 A69 1.78893 0.00002 0.00015 0.00001 0.00016 1.78909 A70 1.92577 0.00000 0.00001 0.00005 0.00005 1.92582 A71 1.95307 0.00001 0.00005 -0.00007 -0.00002 1.95305 A72 1.92388 -0.00001 0.00004 -0.00010 -0.00006 1.92382 A73 1.81242 -0.00001 -0.00001 0.00006 0.00005 1.81247 A74 1.88250 -0.00001 -0.00007 0.00000 -0.00007 1.88243 A75 1.94685 0.00001 0.00002 0.00004 0.00006 1.94691 A76 1.94573 0.00000 -0.00002 0.00006 0.00004 1.94578 A77 1.92983 0.00003 0.00010 0.00006 0.00017 1.93000 A78 1.99962 -0.00002 -0.00006 -0.00015 -0.00021 1.99941 A79 1.65757 0.00000 -0.00005 0.00006 0.00001 1.65758 A80 1.86478 -0.00001 -0.00002 0.00000 -0.00002 1.86476 A81 1.97679 -0.00001 0.00001 0.00004 0.00005 1.97683 A82 2.03209 0.00002 0.00002 -0.00001 0.00002 2.03211 A83 1.91724 -0.00001 0.00000 -0.00006 -0.00006 1.91718 A84 1.98097 0.00002 0.00004 0.00003 0.00007 1.98104 A85 1.92646 0.00001 0.00003 0.00004 0.00006 1.92652 A86 1.87559 -0.00001 -0.00003 0.00001 -0.00003 1.87556 A87 1.87931 0.00000 0.00000 -0.00002 -0.00002 1.87929 A88 1.88080 -0.00001 -0.00004 0.00001 -0.00003 1.88077 A89 1.93012 0.00000 0.00004 -0.00003 0.00001 1.93013 A90 1.92030 -0.00001 -0.00001 -0.00003 -0.00004 1.92026 A91 1.98095 0.00000 0.00002 -0.00001 0.00000 1.98095 A92 1.87385 0.00000 0.00002 -0.00001 0.00001 1.87386 A93 1.87472 0.00000 -0.00002 0.00006 0.00004 1.87476 A94 1.87994 0.00000 -0.00004 0.00001 -0.00002 1.87992 A95 1.94582 0.00001 0.00006 0.00003 0.00009 1.94591 A96 1.80683 0.00000 -0.00005 0.00004 0.00000 1.80683 A97 1.95573 -0.00001 -0.00003 -0.00004 -0.00008 1.95565 A98 1.92463 0.00001 -0.00003 0.00006 0.00004 1.92467 A99 1.86878 0.00000 -0.00001 0.00002 0.00001 1.86879 A100 1.96345 -0.00001 0.00006 -0.00011 -0.00005 1.96340 A101 1.86301 0.00000 -0.00002 -0.00002 -0.00004 1.86297 A102 2.14105 0.00003 0.00006 -0.00004 0.00002 2.14107 A103 2.21954 -0.00002 0.00000 0.00001 0.00001 2.21955 A104 1.98802 0.00000 0.00004 -0.00012 -0.00008 1.98794 A105 2.23023 -0.00002 -0.00006 0.00012 0.00006 2.23029 A106 2.04858 0.00002 0.00000 0.00003 0.00003 2.04861 A107 1.88063 -0.00001 -0.00003 0.00005 0.00001 1.88065 A108 1.94781 -0.00001 0.00000 -0.00005 -0.00005 1.94776 A109 1.94142 0.00001 0.00000 -0.00001 -0.00001 1.94141 A110 1.86567 0.00001 0.00000 0.00005 0.00005 1.86572 A111 1.92497 0.00000 0.00003 0.00003 0.00006 1.92503 A112 1.90187 0.00000 0.00001 -0.00006 -0.00005 1.90182 A113 1.71482 0.00002 0.00009 -0.00013 -0.00004 1.71478 D1 0.73760 -0.00002 -0.00047 -0.00018 -0.00065 0.73695 D2 2.78803 -0.00003 -0.00049 -0.00035 -0.00084 2.78719 D3 -1.42105 -0.00002 -0.00051 -0.00023 -0.00074 -1.42179 D4 -1.21355 0.00000 -0.00046 -0.00019 -0.00065 -1.21420 D5 0.83688 -0.00002 -0.00048 -0.00036 -0.00084 0.83604 D6 2.91099 0.00000 -0.00050 -0.00024 -0.00075 2.91024 D7 3.09515 -0.00001 -0.00040 -0.00020 -0.00060 3.09455 D8 -1.13761 -0.00003 -0.00042 -0.00037 -0.00079 -1.13839 D9 0.93650 -0.00002 -0.00044 -0.00025 -0.00069 0.93581 D10 0.22095 0.00001 0.00044 0.00001 0.00046 0.22141 D11 -1.86276 0.00002 0.00054 -0.00012 0.00041 -1.86235 D12 2.23434 -0.00001 0.00029 -0.00011 0.00019 2.23452 D13 2.16324 0.00000 0.00049 -0.00005 0.00044 2.16368 D14 0.07953 0.00002 0.00058 -0.00018 0.00040 0.07993 D15 -2.10656 -0.00002 0.00034 -0.00017 0.00017 -2.10639 D16 -2.12003 0.00000 0.00038 0.00001 0.00039 -2.11964 D17 2.07945 0.00001 0.00047 -0.00013 0.00035 2.07979 D18 -0.10664 -0.00002 0.00023 -0.00011 0.00012 -0.10653 D19 -1.20651 0.00001 -0.00023 0.00039 0.00016 -1.20636 D20 0.83546 0.00001 -0.00032 0.00051 0.00019 0.83564 D21 2.93709 0.00001 -0.00028 0.00029 0.00001 2.93709 D22 1.13375 0.00002 -0.00015 0.00045 0.00030 1.13405 D23 -3.10746 0.00002 -0.00024 0.00057 0.00033 -3.10713 D24 -1.00584 0.00002 -0.00020 0.00035 0.00015 -1.00568 D25 3.12261 0.00000 -0.00025 0.00048 0.00024 3.12285 D26 -1.11860 0.00000 -0.00033 0.00060 0.00027 -1.11833 D27 0.98303 0.00000 -0.00030 0.00038 0.00009 0.98311 D28 -1.07111 0.00002 0.00024 0.00019 0.00043 -1.07069 D29 1.03841 0.00001 0.00024 0.00018 0.00042 1.03883 D30 3.03681 0.00001 0.00024 0.00008 0.00032 3.03713 D31 -3.12178 0.00000 0.00019 0.00019 0.00038 -3.12140 D32 -1.01225 -0.00001 0.00019 0.00018 0.00038 -1.01188 D33 0.98614 -0.00001 0.00020 0.00008 0.00028 0.98642 D34 1.13735 0.00002 0.00016 0.00039 0.00054 1.13790 D35 -3.03631 0.00001 0.00016 0.00038 0.00054 -3.03577 D36 -1.03791 0.00001 0.00016 0.00028 0.00044 -1.03747 D37 2.37850 0.00001 0.00128 -0.00272 -0.00144 2.37706 D38 -1.83238 -0.00002 0.00137 -0.00286 -0.00149 -1.83386 D39 0.22162 -0.00001 0.00142 -0.00301 -0.00159 0.22003 D40 -1.89230 -0.00003 -0.00130 0.00259 0.00129 -1.89101 D41 2.22859 -0.00001 -0.00136 0.00258 0.00122 2.22981 D42 0.19260 0.00002 -0.00133 0.00283 0.00150 0.19410 D43 0.35550 0.00000 0.00000 0.00001 0.00001 0.35551 D44 -1.75619 0.00000 -0.00011 0.00007 -0.00004 -1.75624 D45 2.50420 -0.00001 -0.00008 0.00002 -0.00006 2.50414 D46 -1.72242 0.00000 -0.00003 0.00002 -0.00001 -1.72243 D47 2.44907 0.00000 -0.00014 0.00007 -0.00007 2.44900 D48 0.42628 0.00000 -0.00011 0.00003 -0.00008 0.42620 D49 2.51597 0.00001 0.00000 0.00010 0.00009 2.51606 D50 0.40428 0.00000 -0.00011 0.00015 0.00003 0.40431 D51 -1.61851 0.00000 -0.00008 0.00011 0.00002 -1.61849 D52 0.67046 -0.00001 -0.00002 -0.00008 -0.00010 0.67036 D53 2.81297 -0.00001 -0.00001 -0.00010 -0.00011 2.81286 D54 -1.44292 0.00000 -0.00009 0.00001 -0.00009 -1.44301 D55 2.80093 0.00000 0.00009 -0.00011 -0.00002 2.80090 D56 -1.33975 0.00000 0.00010 -0.00014 -0.00004 -1.33979 D57 0.68754 0.00000 0.00002 -0.00003 -0.00001 0.68753 D58 -1.45970 0.00000 0.00003 -0.00010 -0.00007 -1.45977 D59 0.68281 0.00000 0.00004 -0.00013 -0.00008 0.68273 D60 2.71010 0.00000 -0.00004 -0.00002 -0.00006 2.71004 D61 -0.96192 0.00000 -0.00023 0.00011 -0.00012 -0.96204 D62 1.11808 -0.00002 -0.00025 0.00020 -0.00005 1.11803 D63 -3.07531 0.00001 -0.00014 0.00018 0.00004 -3.07527 D64 -3.11048 0.00000 -0.00025 0.00015 -0.00010 -3.11059 D65 -1.03048 -0.00001 -0.00027 0.00024 -0.00003 -1.03051 D66 1.05931 0.00002 -0.00015 0.00021 0.00006 1.05937 D67 1.17678 0.00000 -0.00014 -0.00003 -0.00017 1.17661 D68 -3.02641 -0.00002 -0.00016 0.00006 -0.00010 -3.02651 D69 -0.93661 0.00001 -0.00004 0.00003 -0.00001 -0.93662 D70 3.11260 0.00000 0.00005 0.00012 0.00017 3.11277 D71 1.03170 0.00000 -0.00002 0.00020 0.00018 1.03188 D72 -1.04710 0.00001 0.00003 0.00017 0.00020 -1.04690 D73 1.01143 -0.00001 0.00008 0.00001 0.00010 1.01153 D74 -1.06947 -0.00001 0.00002 0.00009 0.00011 -1.06936 D75 3.13491 -0.00001 0.00007 0.00007 0.00014 3.13505 D76 -0.97953 0.00001 0.00016 0.00010 0.00026 -0.97927 D77 -3.06043 0.00001 0.00010 0.00017 0.00027 -3.06015 D78 1.14395 0.00001 0.00015 0.00015 0.00030 1.14425 D79 -1.24298 -0.00003 -0.00054 0.00005 -0.00049 -1.24347 D80 2.07028 0.00000 -0.00032 0.00030 -0.00002 2.07026 D81 0.84262 -0.00001 -0.00062 0.00002 -0.00060 0.84203 D82 -2.12729 0.00001 -0.00041 0.00027 -0.00013 -2.12743 D83 2.89061 -0.00003 -0.00070 0.00006 -0.00064 2.88997 D84 -0.07930 0.00000 -0.00049 0.00031 -0.00018 -0.07949 D85 -0.86490 0.00001 0.00015 -0.00008 0.00007 -0.86483 D86 2.07628 0.00001 0.00003 0.00011 0.00014 2.07642 D87 -2.98997 0.00000 0.00012 -0.00014 -0.00002 -2.99000 D88 -0.04879 0.00000 0.00000 0.00004 0.00005 -0.04875 D89 1.18946 0.00001 0.00022 -0.00020 0.00002 1.18948 D90 -2.15254 0.00001 0.00010 -0.00001 0.00008 -2.15246 D91 -0.67219 0.00001 -0.00105 0.00224 0.00118 -0.67100 D92 1.44635 0.00000 -0.00100 0.00218 0.00118 1.44753 D93 -2.76852 0.00001 -0.00098 0.00217 0.00120 -2.76732 D94 0.87591 0.00000 0.00020 -0.00043 -0.00024 0.87568 D95 2.91905 0.00000 0.00017 -0.00037 -0.00020 2.91885 D96 -1.23600 -0.00001 0.00018 -0.00049 -0.00031 -1.23630 D97 -1.23371 0.00000 0.00011 -0.00036 -0.00025 -1.23396 D98 0.80942 0.00000 0.00008 -0.00029 -0.00021 0.80921 D99 2.93757 -0.00001 0.00009 -0.00041 -0.00032 2.93725 D100 2.91941 0.00000 0.00014 -0.00033 -0.00018 2.91922 D101 -1.32065 0.00000 0.00012 -0.00026 -0.00015 -1.32079 D102 0.80750 0.00000 0.00013 -0.00038 -0.00025 0.80725 D103 -2.26755 -0.00002 -0.00019 -0.00036 -0.00055 -2.26810 D104 1.96322 -0.00001 -0.00009 -0.00044 -0.00053 1.96269 D105 -0.02828 -0.00002 -0.00011 -0.00052 -0.00063 -0.02891 D106 1.04802 0.00001 0.00002 -0.00009 -0.00007 1.04795 D107 -1.00440 0.00002 0.00013 -0.00018 -0.00005 -1.00445 D108 -2.99590 0.00001 0.00010 -0.00026 -0.00016 -2.99605 D109 -0.72158 0.00001 0.00027 0.00011 0.00038 -0.72120 D110 -2.86286 0.00001 0.00030 0.00001 0.00031 -2.86256 D111 1.29700 0.00002 0.00037 -0.00001 0.00036 1.29736 D112 1.30574 0.00000 0.00022 0.00018 0.00040 1.30614 D113 -0.83554 0.00001 0.00025 0.00008 0.00033 -0.83521 D114 -2.95886 0.00002 0.00032 0.00005 0.00037 -2.95848 D115 -2.97843 -0.00001 0.00014 0.00027 0.00041 -2.97802 D116 1.16347 -0.00001 0.00017 0.00017 0.00034 1.16381 D117 -0.95985 0.00001 0.00024 0.00014 0.00039 -0.95946 D118 -0.58002 0.00000 0.00030 -0.00008 0.00021 -0.57980 D119 -2.67491 0.00000 0.00032 0.00003 0.00035 -2.67456 D120 1.52219 0.00001 0.00034 -0.00003 0.00031 1.52249 D121 1.50785 0.00000 0.00022 0.00010 0.00032 1.50817 D122 -0.58705 0.00000 0.00025 0.00021 0.00046 -0.58659 D123 -2.67313 0.00001 0.00026 0.00015 0.00041 -2.67272 D124 -2.71260 0.00001 0.00033 0.00016 0.00049 -2.71211 D125 1.47569 0.00001 0.00036 0.00027 0.00063 1.47632 D126 -0.61040 0.00002 0.00037 0.00021 0.00058 -0.60982 D127 2.99928 -0.00001 -0.00013 -0.00014 -0.00027 2.99901 D128 0.89109 0.00000 -0.00014 -0.00008 -0.00022 0.89087 D129 -1.23953 -0.00001 -0.00012 -0.00005 -0.00017 -1.23970 D130 -1.16756 -0.00001 -0.00015 -0.00024 -0.00039 -1.16796 D131 3.00743 0.00000 -0.00016 -0.00019 -0.00034 3.00709 D132 0.87680 -0.00001 -0.00013 -0.00015 -0.00029 0.87652 D133 0.91357 0.00000 -0.00002 -0.00021 -0.00023 0.91334 D134 -1.19462 0.00001 -0.00003 -0.00015 -0.00018 -1.19481 D135 2.95794 0.00000 -0.00001 -0.00012 -0.00013 2.95781 D136 2.14963 -0.00001 -0.00053 -0.00003 -0.00056 2.14907 D137 0.08082 -0.00003 -0.00050 -0.00015 -0.00065 0.08018 D138 -2.03925 -0.00001 -0.00052 -0.00002 -0.00054 -2.03979 D139 -2.02716 0.00000 -0.00046 -0.00005 -0.00052 -2.02768 D140 2.18722 -0.00001 -0.00044 -0.00017 -0.00061 2.18661 D141 0.06715 0.00000 -0.00046 -0.00004 -0.00050 0.06664 D142 0.07850 0.00000 -0.00055 0.00002 -0.00054 0.07796 D143 -1.99031 -0.00001 -0.00053 -0.00010 -0.00062 -1.99093 D144 2.17280 0.00000 -0.00055 0.00003 -0.00052 2.17229 D145 3.12367 0.00001 0.00033 -0.00002 0.00031 3.12398 D146 1.02363 0.00001 0.00034 0.00000 0.00034 1.02397 D147 -1.08980 0.00001 0.00034 -0.00006 0.00029 -1.08951 D148 -0.97286 -0.00001 0.00031 -0.00017 0.00014 -0.97272 D149 -3.07291 -0.00001 0.00032 -0.00015 0.00017 -3.07274 D150 1.09685 -0.00001 0.00032 -0.00020 0.00012 1.09697 D151 1.28769 0.00000 0.00033 -0.00015 0.00018 1.28788 D152 -0.81235 0.00001 0.00034 -0.00013 0.00021 -0.81214 D153 -2.92578 0.00000 0.00034 -0.00018 0.00016 -2.92562 D154 -3.09045 0.00001 0.00042 -0.00008 0.00033 -3.09011 D155 1.12560 0.00001 0.00038 -0.00004 0.00034 1.12594 D156 -0.98223 0.00001 0.00043 -0.00003 0.00040 -0.98183 D157 1.04902 0.00000 0.00034 -0.00006 0.00027 1.04929 D158 -1.01812 -0.00001 0.00030 -0.00002 0.00028 -1.01784 D159 -3.12594 0.00000 0.00035 -0.00001 0.00034 -3.12560 D160 -1.17946 0.00000 0.00033 -0.00011 0.00022 -1.17924 D161 3.03659 0.00000 0.00029 -0.00007 0.00022 3.03681 D162 0.92876 0.00000 0.00034 -0.00006 0.00028 0.92904 D163 -0.85287 0.00000 -0.00017 0.00007 -0.00010 -0.85297 D164 1.94783 -0.00001 -0.00004 -0.00008 -0.00012 1.94770 D165 1.15280 0.00003 -0.00008 0.00018 0.00011 1.15291 D166 -2.32968 0.00002 0.00005 0.00003 0.00008 -2.32960 D167 -2.95807 0.00002 -0.00008 0.00021 0.00014 -2.95794 D168 -0.15737 0.00002 0.00005 0.00006 0.00011 -0.15726 D169 0.50471 0.00002 0.00042 0.00007 0.00049 0.50519 D170 -2.27593 0.00001 0.00027 0.00024 0.00051 -2.27542 D171 -1.57871 0.00000 0.00039 -0.00002 0.00036 -1.57835 D172 1.92384 0.00000 0.00024 0.00015 0.00038 1.92423 D173 2.61958 0.00000 0.00038 -0.00002 0.00036 2.61994 D174 -0.16105 -0.00001 0.00023 0.00016 0.00039 -0.16066 D175 -2.59329 0.00001 0.00009 -0.00013 -0.00005 -2.59334 D176 0.34189 0.00001 -0.00003 0.00004 0.00001 0.34190 D177 0.13484 0.00001 0.00024 -0.00033 -0.00008 0.13476 D178 3.07003 0.00001 0.00012 -0.00015 -0.00003 3.07000 D179 -0.65421 -0.00002 0.00077 -0.00163 -0.00086 -0.65507 D180 -2.75002 -0.00001 0.00079 -0.00163 -0.00084 -2.75086 D181 1.46796 -0.00001 0.00076 -0.00160 -0.00084 1.46712 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005493 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-2.965585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854603 0.112359 -0.631368 2 6 0 -2.394486 0.138492 -0.349351 3 6 0 -2.971568 1.519848 -0.716988 4 6 0 -2.369952 2.683838 0.099900 5 6 0 -1.015318 2.328983 0.729425 6 6 0 -0.091204 1.457486 -0.172019 7 1 0 -0.801946 0.139900 -1.728870 8 6 0 -0.170021 -1.221016 -0.228773 9 16 0 -3.209317 -1.143139 -1.459014 10 6 0 -4.342579 -1.877235 -0.220733 11 1 0 -2.761474 1.670225 -1.782430 12 1 0 -4.059602 1.495483 -0.618476 13 1 0 -3.055375 2.974508 0.902961 14 1 0 -2.275800 3.559429 -0.551232 15 1 0 -0.483372 3.249357 0.999964 16 1 0 -1.167886 1.784499 1.663038 17 6 0 0.282890 2.263854 -1.431378 18 6 0 1.150054 1.171057 0.744735 19 8 0 0.924358 0.782557 1.883935 20 6 0 2.599985 1.557155 0.369469 21 1 0 -0.156290 -1.331132 0.856709 22 1 0 -0.778205 -2.036302 -0.635714 23 1 0 1.251179 -0.965887 -1.867162 24 6 0 3.713098 0.462677 0.485691 25 1 0 2.857495 2.340955 1.094033 26 1 0 2.649503 2.021373 -0.614522 27 6 0 3.557106 -0.397957 1.766449 28 1 0 4.674175 0.991499 0.463872 29 6 0 3.655987 -0.618732 -0.661698 30 6 0 4.897291 -1.541759 -0.601801 31 6 0 3.600690 -0.040426 -2.079784 32 1 0 4.836581 -2.298168 -1.391359 33 1 0 3.152693 0.179463 2.597426 34 1 0 4.527592 -0.795346 2.075323 35 6 0 2.584554 -1.537838 1.334000 36 1 0 3.028666 -2.527786 1.495255 37 6 0 2.381584 -1.287527 -0.149977 38 1 0 1.649619 -1.511788 1.892831 39 6 0 1.215300 -1.222514 -0.808584 40 1 0 5.002925 -2.067918 0.348272 41 1 0 5.812449 -0.961797 -0.766287 42 1 0 3.510192 -0.843052 -2.819887 43 1 0 4.525715 0.503869 -2.299231 44 1 0 2.767196 0.644712 -2.237771 45 6 0 -3.595161 -1.943732 1.102617 46 16 0 -2.869934 -0.290019 1.418693 47 1 0 -5.249338 -1.274330 -0.131430 48 1 0 -4.610545 -2.873803 -0.584045 49 1 0 -4.270306 -2.159472 1.936060 50 1 0 -2.810173 -2.702926 1.075934 51 1 0 0.780049 3.205081 -1.174199 52 1 0 -0.613378 2.516743 -2.004376 53 1 0 0.938910 1.700620 -2.100018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4370826 0.1570271 0.1461531 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.3866384624 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.80190787 A.U. after 6 cycles Convg = 0.9916D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000013418 0.000020628 -0.000003066 2 6 0.000014140 0.000045942 -0.000066386 3 6 0.000007963 -0.000009126 0.000012672 4 6 -0.000004866 -0.000000689 -0.000002177 5 6 0.000011069 -0.000000981 0.000005744 6 6 -0.000015830 0.000002564 -0.000002127 7 1 -0.000005554 0.000001231 0.000012232 8 6 -0.000004119 0.000013987 0.000012066 9 16 -0.000007783 -0.000033902 0.000020415 10 6 0.000002527 -0.000010360 0.000010660 11 1 -0.000003813 0.000003015 0.000008316 12 1 -0.000008365 -0.000000715 -0.000000669 13 1 0.000002818 -0.000005366 0.000002235 14 1 0.000000444 0.000000145 0.000000834 15 1 0.000003014 -0.000006324 -0.000007953 16 1 -0.000003033 -0.000004363 -0.000003811 17 6 0.000013042 -0.000009254 0.000002703 18 6 -0.000013630 -0.000025087 -0.000031551 19 8 0.000018696 -0.000000305 0.000007310 20 6 0.000012122 0.000007586 0.000010733 21 1 -0.000002765 -0.000004264 -0.000001116 22 1 -0.000012319 -0.000001451 0.000010093 23 1 -0.000000604 0.000003719 0.000004243 24 6 -0.000007479 -0.000028595 -0.000016237 25 1 0.000004664 -0.000001307 -0.000008214 26 1 0.000010978 0.000007095 -0.000009695 27 6 -0.000002095 0.000001555 -0.000003274 28 1 0.000003614 0.000003408 -0.000004872 29 6 0.000014251 0.000015995 0.000007387 30 6 0.000004686 -0.000002952 -0.000005062 31 6 0.000005111 0.000005227 0.000002128 32 1 0.000001719 0.000008431 -0.000000605 33 1 0.000003374 -0.000005226 -0.000012489 34 1 0.000001652 -0.000002524 -0.000012645 35 6 0.000001296 0.000001244 -0.000013868 36 1 -0.000004595 -0.000001361 0.000000719 37 6 0.000007911 0.000008516 0.000014800 38 1 -0.000000499 0.000000054 -0.000002975 39 6 -0.000004749 0.000003974 -0.000012925 40 1 0.000003052 0.000005608 -0.000005756 41 1 0.000004636 0.000010693 -0.000004521 42 1 0.000003548 0.000008295 0.000005581 43 1 0.000006950 0.000012208 -0.000001093 44 1 -0.000002052 0.000009363 0.000001898 45 6 -0.000014316 0.000012300 0.000014963 46 16 -0.000027908 -0.000038593 0.000045896 47 1 -0.000011578 -0.000006055 0.000009752 48 1 -0.000015731 -0.000000548 0.000008781 49 1 -0.000008479 -0.000011747 0.000006089 50 1 -0.000008705 -0.000011096 0.000003795 51 1 0.000006015 0.000003559 -0.000005258 52 1 0.000003100 0.000002316 0.000003111 53 1 0.000005056 0.000003532 -0.000006814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066386 RMS 0.000012336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049487 RMS 0.000005456 Search for a local minimum. Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 DE= -2.46D-07 DEPred=-2.97D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 6.28D-03 DXMaxT set to 2.12D-01 ITU= 0 1 -1 1 0 1 0 0 -1 1 1 0 Eigenvalues --- 0.00139 0.00219 0.00232 0.00245 0.00266 Eigenvalues --- 0.00385 0.00587 0.00637 0.00663 0.00791 Eigenvalues --- 0.01139 0.01394 0.01565 0.01795 0.01894 Eigenvalues --- 0.02161 0.02450 0.02751 0.02902 0.03256 Eigenvalues --- 0.03480 0.03515 0.03735 0.03890 0.04025 Eigenvalues --- 0.04136 0.04314 0.04344 0.04404 0.04640 Eigenvalues --- 0.04719 0.04828 0.04978 0.05086 0.05168 Eigenvalues --- 0.05200 0.05243 0.05368 0.05464 0.05474 Eigenvalues --- 0.05534 0.05565 0.05574 0.05593 0.05652 Eigenvalues --- 0.05720 0.05804 0.06031 0.06151 0.06265 Eigenvalues --- 0.06518 0.06958 0.07243 0.07426 0.07838 Eigenvalues --- 0.08148 0.08267 0.08355 0.08472 0.08557 Eigenvalues --- 0.08652 0.08761 0.09084 0.09624 0.09949 Eigenvalues --- 0.10049 0.10326 0.10464 0.10611 0.10905 Eigenvalues --- 0.10967 0.11059 0.11422 0.12003 0.12242 Eigenvalues --- 0.12804 0.14024 0.15608 0.15764 0.15882 Eigenvalues --- 0.15980 0.15996 0.15997 0.16000 0.16014 Eigenvalues --- 0.16039 0.16095 0.16184 0.16886 0.18147 Eigenvalues --- 0.18818 0.19837 0.19890 0.20450 0.20724 Eigenvalues --- 0.21457 0.22839 0.23095 0.23456 0.24133 Eigenvalues --- 0.24791 0.25140 0.25790 0.26064 0.26299 Eigenvalues --- 0.26692 0.26753 0.27035 0.27232 0.27625 Eigenvalues --- 0.27871 0.28077 0.28154 0.28370 0.28743 Eigenvalues --- 0.28786 0.29416 0.29503 0.30457 0.31167 Eigenvalues --- 0.31254 0.31607 0.31780 0.31835 0.31848 Eigenvalues --- 0.31930 0.31937 0.31968 0.32026 0.32046 Eigenvalues --- 0.32067 0.32126 0.32147 0.32172 0.32208 Eigenvalues --- 0.32215 0.32223 0.32254 0.32287 0.32325 Eigenvalues --- 0.32362 0.32415 0.32660 0.32717 0.32817 Eigenvalues --- 0.32938 0.33047 0.33257 0.33540 0.34419 Eigenvalues --- 0.36152 0.55341 0.98995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.95640682D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25717 -0.19794 -0.04897 -0.01645 0.00619 Iteration 1 RMS(Cart)= 0.00131505 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95877 0.00001 0.00002 0.00004 0.00006 2.95883 R2 3.04893 -0.00002 0.00002 -0.00006 -0.00004 3.04889 R3 2.07702 0.00001 0.00001 0.00003 0.00004 2.07705 R4 2.93281 0.00001 -0.00003 -0.00002 -0.00005 2.93275 R5 2.91307 0.00001 0.00003 0.00007 0.00010 2.91318 R6 3.55443 0.00003 0.00006 0.00025 0.00031 3.55474 R7 3.55331 -0.00005 -0.00005 -0.00034 -0.00039 3.55292 R8 2.91785 0.00000 0.00001 0.00001 0.00002 2.91787 R9 2.07175 0.00000 0.00002 0.00001 0.00003 2.07177 R10 2.06501 0.00000 0.00002 -0.00002 -0.00001 2.06501 R11 2.90136 0.00000 0.00000 0.00001 0.00001 2.90138 R12 2.06940 0.00000 0.00002 0.00000 0.00002 2.06942 R13 2.06966 0.00000 0.00001 0.00000 0.00001 2.06967 R14 2.94342 0.00000 -0.00002 -0.00002 -0.00004 2.94339 R15 2.07289 0.00000 0.00001 -0.00002 -0.00001 2.07288 R16 2.06264 0.00000 0.00002 -0.00002 0.00000 2.06264 R17 2.91297 0.00000 0.00004 0.00000 0.00004 2.91301 R18 2.96585 0.00000 -0.00001 0.00003 0.00001 2.96586 R19 2.06196 0.00000 0.00002 0.00002 0.00003 2.06199 R20 2.07025 0.00000 0.00002 0.00001 0.00002 2.07027 R21 2.83792 0.00000 0.00000 -0.00001 -0.00001 2.83791 R22 3.46213 0.00000 0.00002 0.00008 0.00010 3.46223 R23 2.87481 0.00000 0.00001 0.00001 0.00002 2.87483 R24 2.06463 0.00000 0.00001 -0.00001 0.00000 2.06464 R25 2.06746 0.00000 0.00001 -0.00001 0.00001 2.06747 R26 2.06941 0.00000 0.00002 -0.00001 0.00001 2.06943 R27 2.06627 0.00000 0.00002 0.00001 0.00003 2.06630 R28 2.06549 0.00000 0.00000 -0.00001 -0.00001 2.06548 R29 2.31416 -0.00001 0.00000 0.00001 0.00001 2.31417 R30 2.92279 0.00001 0.00002 0.00005 0.00008 2.92286 R31 2.95814 0.00002 -0.00003 0.00003 0.00000 2.95814 R32 2.07496 0.00000 0.00001 -0.00001 0.00000 2.07496 R33 2.05814 -0.00001 0.00001 -0.00001 0.00000 2.05814 R34 2.05948 0.00000 0.00001 0.00000 0.00000 2.05948 R35 2.93082 0.00001 -0.00002 0.00002 0.00000 2.93082 R36 2.07336 0.00000 0.00003 0.00000 0.00003 2.07339 R37 2.98146 -0.00001 0.00002 0.00001 0.00003 2.98149 R38 2.05927 0.00000 0.00001 0.00000 0.00001 2.05928 R39 2.06591 0.00000 0.00001 0.00001 0.00002 2.06594 R40 2.94712 -0.00001 0.00002 -0.00003 -0.00001 2.94712 R41 2.92536 0.00000 -0.00001 -0.00001 -0.00002 2.92534 R42 2.89595 0.00001 -0.00001 0.00004 0.00003 2.89598 R43 2.88655 -0.00001 0.00001 -0.00001 0.00000 2.88655 R44 2.06944 0.00000 0.00001 0.00000 0.00001 2.06945 R45 2.06200 0.00000 0.00001 0.00001 0.00002 2.06202 R46 2.07089 0.00000 0.00002 0.00001 0.00002 2.07091 R47 2.07022 0.00000 0.00001 0.00000 0.00002 2.07024 R48 2.07017 0.00000 0.00001 0.00000 0.00001 2.07018 R49 2.06066 0.00000 0.00001 -0.00002 0.00000 2.06065 R50 2.07288 0.00000 0.00001 0.00000 0.00001 2.07289 R51 2.86967 0.00001 0.00000 0.00002 0.00002 2.86970 R52 2.05891 0.00000 0.00001 0.00000 0.00001 2.05892 R53 2.53407 -0.00001 0.00002 -0.00002 0.00000 2.53407 R54 3.46425 -0.00001 -0.00003 -0.00018 -0.00021 3.46404 R55 2.06750 0.00000 0.00002 0.00000 0.00002 2.06751 R56 2.06430 0.00000 0.00001 -0.00001 0.00000 2.06430 A1 1.98248 0.00000 0.00003 0.00006 0.00008 1.98256 A2 1.79934 0.00000 -0.00001 -0.00008 -0.00008 1.79926 A3 1.98389 0.00000 -0.00002 0.00010 0.00008 1.98397 A4 1.81391 0.00000 0.00001 -0.00007 -0.00006 1.81385 A5 2.01941 0.00000 -0.00002 -0.00001 -0.00002 2.01939 A6 1.83322 0.00000 0.00001 -0.00005 -0.00004 1.83318 A7 1.91791 -0.00001 -0.00002 -0.00004 -0.00006 1.91784 A8 1.88433 0.00001 0.00004 0.00007 0.00011 1.88444 A9 1.99791 0.00001 0.00003 0.00018 0.00021 1.99812 A10 1.88358 -0.00001 -0.00004 -0.00022 -0.00026 1.88332 A11 1.91113 0.00000 0.00000 0.00000 0.00001 1.91113 A12 1.86492 0.00000 -0.00001 -0.00002 -0.00003 1.86489 A13 1.98612 0.00001 0.00004 0.00010 0.00014 1.98626 A14 1.85766 0.00000 -0.00001 -0.00003 -0.00004 1.85761 A15 1.90843 0.00000 -0.00001 -0.00005 -0.00007 1.90837 A16 1.91355 0.00000 -0.00002 -0.00005 -0.00006 1.91349 A17 1.93592 0.00000 0.00001 0.00002 0.00003 1.93595 A18 1.85613 0.00000 -0.00001 -0.00001 -0.00001 1.85612 A19 1.96759 0.00000 0.00000 0.00001 0.00001 1.96760 A20 1.92218 0.00000 0.00001 0.00001 0.00002 1.92220 A21 1.89826 0.00000 0.00000 -0.00001 -0.00001 1.89825 A22 1.88905 0.00000 0.00000 0.00001 0.00001 1.88906 A23 1.93125 0.00000 -0.00002 0.00000 -0.00001 1.93124 A24 1.85208 0.00000 0.00001 -0.00003 -0.00002 1.85206 A25 1.99928 -0.00001 -0.00001 -0.00003 -0.00004 1.99923 A26 1.91247 0.00000 0.00000 -0.00002 -0.00002 1.91246 A27 1.92057 0.00001 -0.00002 0.00000 -0.00002 1.92055 A28 1.90126 0.00000 0.00000 0.00002 0.00002 1.90128 A29 1.87428 0.00000 0.00000 0.00001 0.00002 1.87430 A30 1.84978 0.00000 0.00003 0.00003 0.00006 1.84984 A31 1.92892 0.00001 0.00001 0.00005 0.00006 1.92898 A32 1.89479 -0.00001 0.00002 -0.00012 -0.00010 1.89469 A33 1.96964 -0.00001 -0.00002 -0.00002 -0.00004 1.96961 A34 1.90087 -0.00001 0.00001 -0.00008 -0.00007 1.90081 A35 1.80625 0.00000 -0.00004 0.00007 0.00003 1.80628 A36 1.96140 0.00002 0.00003 0.00010 0.00013 1.96153 A37 1.92871 0.00000 -0.00001 0.00006 0.00004 1.92875 A38 1.87353 0.00000 0.00000 -0.00002 -0.00002 1.87351 A39 1.88347 0.00001 0.00002 0.00004 0.00006 1.88353 A40 1.87697 0.00000 0.00002 0.00005 0.00007 1.87704 A41 1.95236 0.00000 0.00002 0.00004 0.00007 1.95243 A42 1.94760 -0.00001 -0.00005 -0.00017 -0.00022 1.94738 A43 1.71353 -0.00001 0.00008 0.00027 0.00035 1.71387 A44 1.87712 0.00000 0.00003 0.00010 0.00013 1.87726 A45 1.92571 0.00000 -0.00001 -0.00003 -0.00004 1.92566 A46 1.86716 0.00000 0.00000 0.00000 0.00000 1.86716 A47 1.93989 0.00000 -0.00001 -0.00002 -0.00003 1.93986 A48 1.94915 0.00000 -0.00002 -0.00008 -0.00010 1.94906 A49 1.90342 0.00000 0.00001 0.00003 0.00004 1.90346 A50 1.94757 0.00000 0.00002 0.00000 0.00001 1.94759 A51 1.92857 0.00000 -0.00001 0.00001 0.00001 1.92858 A52 1.95614 -0.00001 0.00000 -0.00004 -0.00004 1.95610 A53 1.87173 0.00000 -0.00001 0.00000 -0.00001 1.87172 A54 1.89029 0.00000 0.00000 0.00002 0.00002 1.89031 A55 1.86563 0.00000 0.00000 0.00001 0.00001 1.86563 A56 2.04376 0.00000 -0.00005 0.00001 -0.00003 2.04372 A57 2.15812 0.00000 0.00003 -0.00002 0.00001 2.15813 A58 2.06880 0.00000 -0.00001 -0.00001 -0.00002 2.06878 A59 2.06469 0.00001 -0.00002 0.00008 0.00006 2.06474 A60 1.81104 0.00000 0.00002 -0.00005 -0.00003 1.81101 A61 1.94790 0.00000 0.00000 -0.00002 -0.00002 1.94788 A62 1.85807 0.00000 0.00001 0.00000 0.00001 1.85808 A63 1.91002 0.00000 -0.00002 0.00003 0.00001 1.91004 A64 1.85591 0.00000 0.00002 -0.00006 -0.00004 1.85587 A65 1.95819 0.00000 -0.00001 0.00011 0.00009 1.95829 A66 1.85918 0.00000 0.00004 -0.00001 0.00002 1.85921 A67 1.98177 0.00000 -0.00006 0.00007 0.00001 1.98178 A68 1.95195 0.00000 0.00001 -0.00005 -0.00004 1.95190 A69 1.78909 0.00000 0.00001 -0.00003 -0.00002 1.78907 A70 1.92582 0.00000 0.00002 -0.00009 -0.00007 1.92575 A71 1.95305 0.00000 -0.00002 0.00005 0.00003 1.95308 A72 1.92382 0.00000 -0.00002 0.00003 0.00002 1.92384 A73 1.81247 0.00000 0.00001 -0.00003 -0.00002 1.81245 A74 1.88243 0.00000 -0.00001 -0.00002 -0.00002 1.88240 A75 1.94691 0.00000 0.00001 0.00000 0.00001 1.94692 A76 1.94578 0.00000 0.00002 -0.00003 -0.00001 1.94576 A77 1.93000 0.00000 0.00002 -0.00001 0.00001 1.93001 A78 1.99941 0.00000 -0.00004 0.00005 0.00001 1.99942 A79 1.65758 -0.00001 0.00001 -0.00010 -0.00009 1.65749 A80 1.86476 0.00000 -0.00001 0.00003 0.00002 1.86478 A81 1.97683 0.00000 0.00001 -0.00007 -0.00007 1.97677 A82 2.03211 0.00001 0.00001 0.00009 0.00010 2.03221 A83 1.91718 0.00000 -0.00002 0.00001 0.00000 1.91718 A84 1.98104 0.00000 0.00001 0.00001 0.00001 1.98105 A85 1.92652 0.00000 0.00002 0.00003 0.00005 1.92657 A86 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87555 A87 1.87929 0.00000 0.00000 -0.00001 -0.00001 1.87928 A88 1.88077 0.00000 0.00000 -0.00004 -0.00004 1.88073 A89 1.93013 0.00000 0.00000 0.00003 0.00003 1.93016 A90 1.92026 0.00000 -0.00001 -0.00003 -0.00004 1.92022 A91 1.98095 0.00001 0.00000 0.00006 0.00006 1.98101 A92 1.87386 0.00000 0.00000 -0.00002 -0.00002 1.87384 A93 1.87476 -0.00001 0.00001 -0.00002 -0.00001 1.87475 A94 1.87992 0.00000 0.00000 -0.00002 -0.00002 1.87990 A95 1.94591 0.00000 0.00002 -0.00001 0.00001 1.94592 A96 1.80683 0.00000 0.00001 -0.00004 -0.00003 1.80680 A97 1.95565 0.00000 -0.00001 -0.00001 -0.00002 1.95563 A98 1.92467 0.00000 0.00000 0.00000 0.00000 1.92466 A99 1.86879 0.00000 0.00000 0.00002 0.00002 1.86881 A100 1.96340 0.00000 -0.00002 0.00004 0.00003 1.96342 A101 1.86297 0.00000 -0.00002 -0.00001 -0.00002 1.86295 A102 2.14107 0.00000 0.00001 0.00000 0.00001 2.14108 A103 2.21955 0.00000 0.00001 0.00004 0.00004 2.21959 A104 1.98794 0.00000 -0.00003 -0.00006 -0.00009 1.98785 A105 2.23029 0.00000 0.00002 0.00007 0.00010 2.23039 A106 2.04861 0.00000 0.00001 0.00000 0.00000 2.04862 A107 1.88065 0.00000 0.00001 -0.00007 -0.00005 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0.00000 -0.00019 0.00028 0.00008 -0.02883 D106 1.04795 0.00001 0.00005 0.00026 0.00032 1.04827 D107 -1.00445 0.00001 0.00004 0.00026 0.00030 -1.00415 D108 -2.99605 0.00001 0.00001 0.00036 0.00037 -2.99568 D109 -0.72120 0.00000 0.00004 -0.00009 -0.00005 -0.72125 D110 -2.86256 0.00000 0.00002 -0.00009 -0.00007 -2.86263 D111 1.29736 0.00000 0.00000 -0.00001 -0.00001 1.29735 D112 1.30614 0.00000 0.00006 -0.00011 -0.00005 1.30609 D113 -0.83521 0.00000 0.00003 -0.00010 -0.00007 -0.83529 D114 -2.95848 0.00001 0.00002 -0.00003 -0.00001 -2.95849 D115 -2.97802 0.00000 0.00008 -0.00016 -0.00009 -2.97810 D116 1.16381 0.00000 0.00005 -0.00016 -0.00011 1.16371 D117 -0.95946 0.00000 0.00004 -0.00008 -0.00004 -0.95950 D118 -0.57980 0.00000 -0.00002 -0.00003 -0.00005 -0.57985 D119 -2.67456 0.00000 0.00001 -0.00006 -0.00005 -2.67461 D120 1.52249 0.00000 -0.00001 -0.00002 -0.00003 1.52246 D121 1.50817 0.00000 0.00002 0.00000 0.00002 1.50818 D122 -0.58659 0.00000 0.00005 -0.00004 0.00002 -0.58657 D123 -2.67272 0.00000 0.00003 0.00000 0.00003 -2.67269 D124 -2.71211 0.00000 0.00005 -0.00015 -0.00010 -2.71221 D125 1.47632 -0.00001 0.00008 -0.00018 -0.00010 1.47622 D126 -0.60982 0.00000 0.00006 -0.00014 -0.00008 -0.60990 D127 2.99901 0.00000 -0.00001 0.00015 0.00014 2.99916 D128 0.89087 0.00000 0.00001 0.00008 0.00010 0.89097 D129 -1.23970 0.00000 0.00001 0.00002 0.00003 -1.23967 D130 -1.16796 0.00001 -0.00005 0.00030 0.00025 -1.16771 D131 3.00709 0.00001 -0.00003 0.00023 0.00020 3.00729 D132 0.87652 0.00000 -0.00003 0.00016 0.00014 0.87665 D133 0.91334 0.00000 -0.00003 0.00018 0.00015 0.91349 D134 -1.19481 0.00000 -0.00001 0.00011 0.00011 -1.19470 D135 2.95781 0.00000 -0.00001 0.00005 0.00004 2.95785 D136 2.14907 0.00000 -0.00004 0.00000 -0.00004 2.14903 D137 0.08018 0.00000 -0.00006 0.00004 -0.00002 0.08015 D138 -2.03979 0.00000 -0.00004 0.00002 -0.00002 -2.03981 D139 -2.02768 0.00000 -0.00006 0.00004 -0.00001 -2.02769 D140 2.18661 0.00000 -0.00007 0.00008 0.00001 2.18662 D141 0.06664 0.00000 -0.00005 0.00006 0.00001 0.06665 D142 0.07796 0.00000 -0.00004 0.00000 -0.00004 0.07792 D143 -1.99093 0.00000 -0.00005 0.00003 -0.00002 -1.99095 D144 2.17229 0.00000 -0.00003 0.00001 -0.00002 2.17226 D145 3.12398 0.00000 0.00004 -0.00024 -0.00020 3.12378 D146 1.02397 0.00000 0.00004 -0.00024 -0.00019 1.02378 D147 -1.08951 0.00000 0.00003 -0.00022 -0.00019 -1.08970 D148 -0.97272 0.00000 -0.00001 -0.00016 -0.00017 -0.97289 D149 -3.07274 0.00000 0.00000 -0.00016 -0.00016 -3.07290 D150 1.09697 0.00000 -0.00001 -0.00014 -0.00015 1.09681 D151 1.28788 0.00000 0.00001 -0.00007 -0.00007 1.28781 D152 -0.81214 0.00000 0.00001 -0.00008 -0.00006 -0.81220 D153 -2.92562 0.00000 0.00000 -0.00006 -0.00006 -2.92567 D154 -3.09011 0.00000 -0.00001 -0.00010 -0.00011 -3.09023 D155 1.12594 0.00000 0.00000 -0.00008 -0.00008 1.12586 D156 -0.98183 0.00000 0.00001 -0.00007 -0.00006 -0.98189 D157 1.04929 0.00000 -0.00001 -0.00015 -0.00015 1.04914 D158 -1.01784 0.00000 0.00000 -0.00013 -0.00012 -1.01796 D159 -3.12560 0.00000 0.00001 -0.00011 -0.00010 -3.12571 D160 -1.17924 0.00000 -0.00002 -0.00014 -0.00016 -1.17940 D161 3.03681 0.00000 -0.00001 -0.00012 -0.00013 3.03668 D162 0.92904 0.00000 0.00000 -0.00011 -0.00011 0.92894 D163 -0.85297 0.00000 0.00000 -0.00015 -0.00016 -0.85313 D164 1.94770 0.00000 -0.00002 -0.00004 -0.00006 1.94764 D165 1.15291 0.00000 0.00003 -0.00024 -0.00021 1.15270 D166 -2.32960 0.00000 0.00001 -0.00013 -0.00011 -2.32971 D167 -2.95794 -0.00001 0.00004 -0.00019 -0.00015 -2.95809 D168 -0.15726 0.00000 0.00002 -0.00008 -0.00006 -0.15732 D169 0.50519 0.00000 0.00004 0.00009 0.00013 0.50532 D170 -2.27542 0.00000 0.00006 -0.00002 0.00004 -2.27538 D171 -1.57835 0.00000 0.00001 0.00012 0.00014 -1.57821 D172 1.92423 0.00000 0.00003 0.00002 0.00005 1.92428 D173 2.61994 0.00000 0.00002 0.00007 0.00009 2.62004 D174 -0.16066 0.00000 0.00004 -0.00003 0.00000 -0.16066 D175 -2.59334 0.00000 -0.00005 -0.00008 -0.00013 -2.59347 D176 0.34190 0.00000 -0.00001 -0.00005 -0.00006 0.34184 D177 0.13476 0.00001 -0.00007 0.00004 -0.00003 0.13473 D178 3.07000 0.00001 -0.00003 0.00007 0.00004 3.07004 D179 -0.65507 -0.00001 -0.00029 -0.00158 -0.00187 -0.65694 D180 -2.75086 0.00000 -0.00028 -0.00151 -0.00179 -2.75265 D181 1.46712 0.00000 -0.00028 -0.00152 -0.00180 1.46532 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008224 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-1.005004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854972 0.112783 -0.631134 2 6 0 -2.394877 0.138925 -0.349070 3 6 0 -2.971841 1.520462 -0.716439 4 6 0 -2.369937 2.684423 0.100303 5 6 0 -1.015349 2.329354 0.729821 6 6 0 -0.091418 1.457763 -0.171687 7 1 0 -0.802430 0.140551 -1.728656 8 6 0 -0.170353 -1.220665 -0.228955 9 16 0 -3.210105 -1.142149 -1.459362 10 6 0 -4.340052 -1.880434 -0.220463 11 1 0 -2.761952 1.670874 -1.781931 12 1 0 -4.059856 1.496177 -0.617719 13 1 0 -3.055272 2.975369 0.903354 14 1 0 -2.275609 3.559920 -0.550944 15 1 0 -0.483281 3.249650 1.000362 16 1 0 -1.168018 1.784841 1.663402 17 6 0 0.282573 2.264161 -1.431082 18 6 0 1.149841 1.171045 0.744988 19 8 0 0.924094 0.782614 1.884204 20 6 0 2.599838 1.557115 0.369779 21 1 0 -0.156702 -1.331214 0.856502 22 1 0 -0.778411 -2.035836 -0.636347 23 1 0 1.250755 -0.965107 -1.867271 24 6 0 3.712919 0.462569 0.485688 25 1 0 2.857393 2.340728 1.094529 26 1 0 2.649351 2.021610 -0.614081 27 6 0 3.557103 -0.398414 1.766234 28 1 0 4.674040 0.991344 0.463896 29 6 0 3.655741 -0.618576 -0.661968 30 6 0 4.896907 -1.541785 -0.602221 31 6 0 3.600548 -0.039940 -2.079940 32 1 0 4.836036 -2.298127 -1.391837 33 1 0 3.152836 0.178767 2.597456 34 1 0 4.527627 -0.795928 2.074863 35 6 0 2.584468 -1.538146 1.333591 36 1 0 3.028593 -2.528156 1.494458 37 6 0 2.381305 -1.287341 -0.150290 38 1 0 1.649623 -1.512229 1.892585 39 6 0 1.214963 -1.222038 -0.808763 40 1 0 5.002534 -2.068048 0.347806 41 1 0 5.812178 -0.961978 -0.766702 42 1 0 3.510112 -0.842384 -2.820260 43 1 0 4.525621 0.504380 -2.299163 44 1 0 2.767110 0.645273 -2.237880 45 6 0 -3.591400 -1.945541 1.102269 46 16 0 -2.870648 -0.290037 1.418557 47 1 0 -5.248545 -1.280311 -0.130027 48 1 0 -4.605298 -2.877611 -0.584112 49 1 0 -4.265333 -2.163593 1.936103 50 1 0 -2.804370 -2.702587 1.074629 51 1 0 0.780022 3.205255 -1.173956 52 1 0 -0.613779 2.517322 -2.003857 53 1 0 0.938285 1.700793 -2.099904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4369567 0.1570530 0.1461623 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.3802362540 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.80190814 A.U. after 7 cycles Convg = 0.6262D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000006966 -0.000002090 0.000023504 2 6 0.000026976 0.000046134 -0.000042195 3 6 -0.000000203 -0.000013472 0.000017181 4 6 -0.000008727 0.000004289 -0.000007587 5 6 0.000018369 -0.000012906 -0.000005653 6 6 -0.000018267 -0.000005554 0.000006882 7 1 -0.000002513 0.000001412 -0.000002556 8 6 -0.000008818 -0.000005146 -0.000005702 9 16 -0.000018557 -0.000019192 0.000013153 10 6 -0.000000011 -0.000011023 0.000009585 11 1 0.000001686 0.000003396 -0.000000322 12 1 -0.000009983 0.000001757 -0.000000475 13 1 -0.000002516 -0.000006133 0.000002848 14 1 0.000000919 -0.000001281 -0.000005001 15 1 0.000003207 -0.000002396 -0.000008481 16 1 -0.000002555 -0.000003450 -0.000001266 17 6 0.000012543 0.000005172 -0.000003347 18 6 0.000010414 0.000001994 -0.000014956 19 8 -0.000011708 -0.000001528 0.000000560 20 6 0.000016034 -0.000000155 0.000000506 21 1 -0.000007786 -0.000002417 0.000002309 22 1 -0.000002428 -0.000002405 0.000006308 23 1 -0.000003098 0.000007645 0.000005516 24 6 -0.000027184 -0.000006167 -0.000005002 25 1 0.000004244 -0.000001528 -0.000011139 26 1 0.000004435 0.000001874 -0.000006250 27 6 0.000009091 0.000000387 -0.000003153 28 1 0.000011242 -0.000002531 -0.000006100 29 6 0.000030365 0.000011789 0.000001368 30 6 -0.000007582 0.000007349 -0.000003468 31 6 -0.000000654 0.000007448 -0.000002646 32 1 0.000004240 0.000010016 0.000000369 33 1 0.000005175 -0.000008293 -0.000009019 34 1 0.000009511 -0.000006366 -0.000007487 35 6 0.000011044 -0.000006028 -0.000008613 36 1 0.000000929 -0.000003832 0.000002031 37 6 -0.000003844 -0.000003825 0.000009707 38 1 -0.000000111 -0.000004042 -0.000000329 39 6 -0.000001906 0.000011863 -0.000006698 40 1 0.000001445 0.000001744 0.000002288 41 1 0.000008734 0.000003645 -0.000005069 42 1 0.000008027 0.000010672 0.000002150 43 1 0.000007635 0.000008299 -0.000003569 44 1 0.000003916 0.000008608 -0.000001706 45 6 -0.000020754 -0.000006409 -0.000002947 46 16 -0.000020307 -0.000013219 0.000046341 47 1 -0.000015813 -0.000002801 0.000010009 48 1 -0.000012997 -0.000002234 0.000012609 49 1 -0.000009640 -0.000008007 0.000010389 50 1 -0.000002728 -0.000010183 0.000008911 51 1 0.000004269 0.000001182 -0.000006338 52 1 -0.000002275 0.000009657 -0.000004861 53 1 0.000001548 0.000008277 -0.000002588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046341 RMS 0.000010720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043565 RMS 0.000004849 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 DE= -2.65D-07 DEPred=-1.01D-07 R= 2.64D+00 Trust test= 2.64D+00 RLast= 9.00D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 -1 1 0 1 0 0 -1 1 1 0 Eigenvalues --- 0.00080 0.00218 0.00236 0.00245 0.00261 Eigenvalues --- 0.00388 0.00584 0.00645 0.00660 0.00799 Eigenvalues --- 0.01138 0.01441 0.01563 0.01810 0.01925 Eigenvalues --- 0.02160 0.02444 0.02706 0.02867 0.03307 Eigenvalues --- 0.03471 0.03534 0.03792 0.03967 0.04022 Eigenvalues --- 0.04148 0.04336 0.04376 0.04418 0.04641 Eigenvalues --- 0.04717 0.04831 0.04997 0.05156 0.05170 Eigenvalues --- 0.05203 0.05248 0.05375 0.05469 0.05523 Eigenvalues --- 0.05538 0.05567 0.05578 0.05599 0.05665 Eigenvalues --- 0.05765 0.05820 0.06025 0.06154 0.06289 Eigenvalues --- 0.06651 0.06971 0.07232 0.07480 0.07891 Eigenvalues --- 0.08149 0.08272 0.08355 0.08467 0.08562 Eigenvalues --- 0.08656 0.08760 0.09067 0.09618 0.09968 Eigenvalues --- 0.10088 0.10335 0.10462 0.10594 0.10892 Eigenvalues --- 0.10968 0.11066 0.11542 0.12003 0.12256 Eigenvalues --- 0.12827 0.14030 0.15609 0.15748 0.15864 Eigenvalues --- 0.15979 0.15997 0.16000 0.16000 0.16026 Eigenvalues --- 0.16071 0.16130 0.16249 0.16837 0.18479 Eigenvalues --- 0.18716 0.19805 0.20109 0.20478 0.20725 Eigenvalues --- 0.21444 0.22763 0.22828 0.23546 0.24256 Eigenvalues --- 0.24811 0.25495 0.26017 0.26120 0.26288 Eigenvalues --- 0.26677 0.26764 0.27074 0.27329 0.27636 Eigenvalues --- 0.28014 0.28123 0.28197 0.28625 0.28765 Eigenvalues --- 0.28851 0.29410 0.29969 0.30493 0.31198 Eigenvalues --- 0.31358 0.31679 0.31800 0.31839 0.31866 Eigenvalues --- 0.31931 0.31958 0.31976 0.32027 0.32074 Eigenvalues --- 0.32092 0.32147 0.32172 0.32193 0.32208 Eigenvalues --- 0.32216 0.32223 0.32266 0.32288 0.32349 Eigenvalues --- 0.32392 0.32473 0.32666 0.32718 0.32822 Eigenvalues --- 0.33009 0.33060 0.33327 0.33612 0.35348 Eigenvalues --- 0.36942 0.56072 0.99000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.72307626D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03900 0.23571 -0.14835 -0.08139 -0.04497 Iteration 1 RMS(Cart)= 0.00131186 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95883 -0.00002 0.00002 -0.00004 -0.00002 2.95880 R2 3.04889 -0.00001 0.00005 -0.00006 -0.00001 3.04889 R3 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 R4 2.93275 0.00000 -0.00005 0.00003 -0.00002 2.93273 R5 2.91318 0.00000 0.00003 0.00002 0.00005 2.91323 R6 3.55474 0.00002 0.00009 0.00021 0.00030 3.55504 R7 3.55292 -0.00004 -0.00006 -0.00034 -0.00041 3.55252 R8 2.91787 0.00000 0.00002 -0.00001 0.00001 2.91788 R9 2.07177 -0.00001 0.00001 -0.00001 0.00000 2.07178 R10 2.06501 -0.00001 0.00001 -0.00003 -0.00001 2.06499 R11 2.90138 -0.00001 0.00002 -0.00002 -0.00001 2.90137 R12 2.06942 0.00000 0.00002 -0.00001 0.00001 2.06943 R13 2.06967 0.00000 0.00001 -0.00001 0.00000 2.06967 R14 2.94339 0.00001 -0.00002 0.00004 0.00001 2.94340 R15 2.07288 0.00000 0.00001 -0.00001 0.00000 2.07288 R16 2.06264 0.00000 0.00001 -0.00001 0.00000 2.06263 R17 2.91301 -0.00001 0.00004 -0.00004 0.00000 2.91302 R18 2.96586 -0.00001 -0.00001 -0.00004 -0.00005 2.96582 R19 2.06199 0.00000 0.00002 0.00001 0.00002 2.06201 R20 2.07027 0.00000 0.00002 0.00000 0.00002 2.07029 R21 2.83791 0.00000 0.00001 -0.00002 -0.00001 2.83790 R22 3.46223 0.00000 0.00004 0.00005 0.00009 3.46232 R23 2.87483 0.00000 0.00001 0.00001 0.00002 2.87485 R24 2.06464 -0.00001 0.00001 -0.00002 -0.00001 2.06462 R25 2.06747 0.00000 0.00001 0.00000 0.00000 2.06747 R26 2.06943 0.00000 0.00001 -0.00001 0.00000 2.06943 R27 2.06630 -0.00001 0.00001 -0.00002 0.00000 2.06630 R28 2.06548 0.00000 0.00000 0.00000 0.00000 2.06549 R29 2.31417 -0.00001 0.00000 -0.00001 0.00000 2.31416 R30 2.92286 -0.00001 0.00002 -0.00002 0.00000 2.92286 R31 2.95814 0.00000 -0.00003 -0.00002 -0.00005 2.95809 R32 2.07496 0.00000 0.00001 -0.00001 0.00000 2.07495 R33 2.05814 0.00000 0.00001 -0.00001 0.00001 2.05815 R34 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R35 2.93082 0.00000 -0.00002 0.00001 -0.00001 2.93082 R36 2.07339 -0.00001 0.00002 -0.00002 0.00000 2.07340 R37 2.98149 -0.00002 0.00006 -0.00005 0.00001 2.98150 R38 2.05928 0.00000 0.00001 0.00000 0.00001 2.05929 R39 2.06594 -0.00001 0.00001 -0.00002 -0.00001 2.06593 R40 2.94712 0.00000 0.00002 -0.00004 -0.00001 2.94711 R41 2.92534 0.00001 -0.00002 0.00003 0.00001 2.92535 R42 2.89598 0.00000 -0.00001 0.00001 0.00000 2.89597 R43 2.88655 0.00000 0.00002 -0.00001 0.00000 2.88655 R44 2.06945 0.00000 0.00001 -0.00001 0.00001 2.06945 R45 2.06202 -0.00001 0.00001 -0.00001 -0.00001 2.06201 R46 2.07091 0.00000 0.00001 -0.00001 0.00000 2.07092 R47 2.07024 0.00000 0.00001 -0.00001 0.00000 2.07024 R48 2.07018 0.00000 0.00001 0.00000 0.00001 2.07019 R49 2.06065 0.00000 0.00001 -0.00001 0.00000 2.06065 R50 2.07289 0.00000 0.00000 -0.00001 0.00000 2.07289 R51 2.86970 0.00000 0.00000 0.00002 0.00001 2.86971 R52 2.05892 0.00000 0.00001 0.00000 0.00001 2.05893 R53 2.53407 -0.00002 0.00002 -0.00004 -0.00003 2.53404 R54 3.46404 0.00000 -0.00006 -0.00009 -0.00015 3.46389 R55 2.06751 0.00000 0.00001 -0.00001 0.00000 2.06752 R56 2.06430 -0.00001 0.00001 -0.00002 -0.00001 2.06429 A1 1.98256 0.00000 0.00003 -0.00005 -0.00002 1.98254 A2 1.79926 0.00000 -0.00003 0.00002 -0.00001 1.79924 A3 1.98397 0.00000 -0.00001 -0.00004 -0.00005 1.98392 A4 1.81385 0.00000 0.00000 0.00005 0.00006 1.81391 A5 2.01939 0.00000 0.00000 0.00004 0.00004 2.01942 A6 1.83318 0.00000 0.00001 -0.00001 0.00000 1.83318 A7 1.91784 0.00001 -0.00004 0.00001 -0.00003 1.91781 A8 1.88444 -0.00001 0.00004 0.00000 0.00004 1.88448 A9 1.99812 0.00000 0.00007 0.00008 0.00015 1.99827 A10 1.88332 0.00000 -0.00004 -0.00011 -0.00015 1.88317 A11 1.91113 0.00000 -0.00001 0.00000 0.00000 1.91113 A12 1.86489 0.00000 -0.00003 0.00000 -0.00002 1.86487 A13 1.98626 -0.00001 0.00004 -0.00002 0.00002 1.98628 A14 1.85761 0.00000 -0.00002 0.00002 0.00000 1.85761 A15 1.90837 0.00000 -0.00002 -0.00005 -0.00007 1.90830 A16 1.91349 0.00000 -0.00002 0.00000 -0.00002 1.91347 A17 1.93595 0.00000 0.00001 0.00003 0.00004 1.93599 A18 1.85612 0.00000 -0.00001 0.00003 0.00002 1.85614 A19 1.96760 0.00000 0.00001 -0.00001 0.00000 1.96760 A20 1.92220 0.00000 0.00000 0.00000 0.00000 1.92219 A21 1.89825 0.00000 0.00000 0.00000 0.00001 1.89826 A22 1.88906 0.00000 -0.00001 0.00002 0.00001 1.88907 A23 1.93124 0.00000 -0.00001 0.00001 0.00000 1.93124 A24 1.85206 0.00000 0.00001 -0.00003 -0.00002 1.85204 A25 1.99923 0.00000 -0.00001 -0.00002 -0.00003 1.99920 A26 1.91246 0.00000 0.00000 -0.00001 -0.00001 1.91245 A27 1.92055 0.00000 -0.00004 0.00003 -0.00001 1.92053 A28 1.90128 0.00000 0.00000 0.00001 0.00001 1.90129 A29 1.87430 0.00000 0.00000 0.00000 0.00000 1.87430 A30 1.84984 0.00000 0.00005 -0.00001 0.00004 1.84988 A31 1.92898 0.00000 0.00001 0.00002 0.00004 1.92902 A32 1.89469 0.00000 0.00000 -0.00001 -0.00002 1.89467 A33 1.96961 0.00000 0.00000 -0.00001 -0.00001 1.96959 A34 1.90081 0.00000 0.00002 -0.00003 0.00000 1.90080 A35 1.80628 0.00000 -0.00002 0.00002 0.00000 1.80628 A36 1.96153 0.00000 -0.00001 0.00001 0.00000 1.96153 A37 1.92875 0.00000 -0.00001 0.00004 0.00002 1.92878 A38 1.87351 0.00000 -0.00001 -0.00002 -0.00003 1.87348 A39 1.88353 0.00000 0.00002 0.00006 0.00008 1.88361 A40 1.87704 0.00000 0.00004 0.00001 0.00005 1.87709 A41 1.95243 0.00000 0.00002 -0.00004 -0.00001 1.95241 A42 1.94738 0.00000 -0.00006 -0.00006 -0.00012 1.94726 A43 1.71387 -0.00001 0.00014 0.00015 0.00029 1.71417 A44 1.87726 0.00000 0.00005 0.00007 0.00012 1.87738 A45 1.92566 0.00000 -0.00003 -0.00003 -0.00006 1.92560 A46 1.86716 0.00000 0.00001 -0.00002 -0.00001 1.86715 A47 1.93986 0.00000 -0.00003 0.00000 -0.00003 1.93983 A48 1.94906 0.00000 -0.00001 -0.00005 -0.00006 1.94899 A49 1.90346 0.00000 0.00001 0.00003 0.00004 1.90350 A50 1.94759 0.00000 0.00001 0.00000 0.00001 1.94760 A51 1.92858 0.00000 -0.00003 0.00001 -0.00001 1.92856 A52 1.95610 0.00000 0.00002 -0.00005 -0.00003 1.95607 A53 1.87172 0.00000 -0.00001 0.00002 0.00000 1.87172 A54 1.89031 0.00000 0.00000 0.00001 0.00001 1.89032 A55 1.86563 0.00000 0.00001 0.00001 0.00002 1.86566 A56 2.04372 0.00001 -0.00003 0.00005 0.00002 2.04375 A57 2.15813 -0.00001 0.00001 -0.00006 -0.00005 2.15808 A58 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 A59 2.06474 -0.00001 -0.00003 -0.00008 -0.00010 2.06464 A60 1.81101 0.00000 0.00001 0.00000 0.00001 1.81102 A61 1.94788 0.00000 -0.00002 0.00002 0.00000 1.94788 A62 1.85808 0.00000 0.00003 0.00001 0.00004 1.85811 A63 1.91004 0.00001 -0.00001 0.00004 0.00003 1.91007 A64 1.85587 0.00000 0.00002 0.00002 0.00004 1.85591 A65 1.95829 -0.00002 0.00000 -0.00009 -0.00009 1.95820 A66 1.85921 0.00000 0.00004 -0.00002 0.00002 1.85923 A67 1.98178 0.00001 -0.00004 -0.00001 -0.00005 1.98173 A68 1.95190 0.00001 0.00000 0.00004 0.00004 1.95194 A69 1.78907 0.00001 -0.00002 0.00010 0.00008 1.78915 A70 1.92575 0.00000 0.00001 -0.00001 0.00000 1.92575 A71 1.95308 0.00000 -0.00003 0.00002 -0.00001 1.95307 A72 1.92384 0.00000 -0.00003 0.00006 0.00003 1.92387 A73 1.81245 0.00000 0.00001 -0.00001 0.00001 1.81246 A74 1.88240 0.00000 0.00000 -0.00001 0.00000 1.88240 A75 1.94692 0.00000 0.00001 -0.00005 -0.00004 1.94688 A76 1.94576 0.00000 0.00003 -0.00001 0.00002 1.94578 A77 1.93001 0.00000 0.00001 0.00005 0.00006 1.93006 A78 1.99942 0.00000 -0.00003 0.00000 -0.00004 1.99938 A79 1.65749 0.00000 0.00002 -0.00002 0.00000 1.65750 A80 1.86478 0.00000 0.00000 -0.00002 -0.00002 1.86476 A81 1.97677 0.00000 0.00000 0.00000 0.00000 1.97677 A82 2.03221 0.00000 0.00001 -0.00001 0.00000 2.03220 A83 1.91718 0.00000 -0.00002 0.00002 0.00000 1.91718 A84 1.98105 0.00000 0.00000 0.00003 0.00003 1.98108 A85 1.92657 0.00000 0.00001 -0.00002 0.00000 1.92657 A86 1.87555 0.00000 0.00000 -0.00001 0.00000 1.87554 A87 1.87928 0.00000 0.00000 -0.00001 -0.00001 1.87927 A88 1.88073 0.00000 0.00000 -0.00002 -0.00002 1.88072 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-0.00014 1.96256 D105 -0.02883 0.00000 -0.00016 -0.00004 -0.00020 -0.02902 D106 1.04827 -0.00001 0.00003 0.00002 0.00005 1.04832 D107 -1.00415 0.00000 0.00000 0.00005 0.00005 -1.00410 D108 -2.99568 0.00000 -0.00002 0.00002 0.00000 -2.99568 D109 -0.72125 0.00000 0.00004 0.00003 0.00007 -0.72118 D110 -2.86263 0.00000 0.00001 0.00006 0.00007 -2.86256 D111 1.29735 0.00000 -0.00001 0.00009 0.00008 1.29743 D112 1.30609 0.00000 0.00006 -0.00001 0.00005 1.30614 D113 -0.83529 0.00000 0.00003 0.00001 0.00005 -0.83524 D114 -2.95849 0.00000 0.00001 0.00005 0.00006 -2.95844 D115 -2.97810 0.00000 0.00010 0.00004 0.00013 -2.97797 D116 1.16371 0.00000 0.00007 0.00006 0.00013 1.16384 D117 -0.95950 0.00000 0.00004 0.00010 0.00014 -0.95936 D118 -0.57985 0.00001 -0.00005 0.00014 0.00009 -0.57976 D119 -2.67461 0.00001 -0.00002 0.00010 0.00008 -2.67452 D120 1.52246 0.00001 -0.00004 0.00008 0.00004 1.52250 D121 1.50818 0.00000 0.00001 0.00007 0.00008 1.50826 D122 -0.58657 0.00000 0.00004 0.00003 0.00007 -0.58650 D123 -2.67269 0.00000 0.00001 0.00002 0.00003 -2.67266 D124 -2.71221 0.00000 0.00001 0.00013 0.00015 -2.71207 D125 1.47622 0.00000 0.00005 0.00009 0.00014 1.47635 D126 -0.60990 0.00000 0.00002 0.00008 0.00010 -0.60980 D127 2.99916 0.00000 0.00001 -0.00009 -0.00008 2.99908 D128 0.89097 0.00000 0.00004 -0.00010 -0.00007 0.89090 D129 -1.23967 0.00000 0.00002 -0.00008 -0.00005 -1.23972 D130 -1.16771 -0.00001 -0.00002 -0.00013 -0.00016 -1.16786 D131 3.00729 -0.00001 0.00000 -0.00015 -0.00015 3.00714 D132 0.87665 -0.00001 -0.00001 -0.00012 -0.00014 0.87652 D133 0.91349 0.00000 -0.00003 -0.00004 -0.00007 0.91342 D134 -1.19470 0.00000 0.00000 -0.00006 -0.00006 -1.19476 D135 2.95785 0.00000 -0.00002 -0.00003 -0.00005 2.95780 D136 2.14903 0.00000 0.00002 -0.00005 -0.00003 2.14900 D137 0.08015 0.00000 -0.00001 -0.00003 -0.00004 0.08012 D138 -2.03981 0.00000 0.00003 -0.00003 0.00000 -2.03982 D139 -2.02769 0.00000 0.00000 -0.00005 -0.00006 -2.02775 D140 2.18662 0.00000 -0.00003 -0.00004 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0.00004 -1.01792 D159 -3.12571 0.00000 -0.00006 0.00012 0.00005 -3.12565 D160 -1.17940 0.00000 -0.00009 0.00014 0.00005 -1.17935 D161 3.03668 0.00000 -0.00007 0.00012 0.00005 3.03674 D162 0.92894 0.00000 -0.00007 0.00014 0.00007 0.92900 D163 -0.85313 0.00001 0.00001 0.00011 0.00012 -0.85301 D164 1.94764 0.00000 -0.00003 0.00005 0.00002 1.94767 D165 1.15270 0.00001 0.00003 0.00015 0.00018 1.15288 D166 -2.32971 0.00000 -0.00001 0.00010 0.00009 -2.32963 D167 -2.95809 0.00000 0.00003 0.00012 0.00016 -2.95793 D168 -0.15732 0.00000 -0.00001 0.00007 0.00006 -0.15725 D169 0.50532 -0.00001 0.00000 -0.00004 -0.00004 0.50528 D170 -2.27538 0.00000 0.00005 0.00001 0.00005 -2.27533 D171 -1.57821 0.00000 -0.00003 -0.00003 -0.00006 -1.57827 D172 1.92428 0.00000 0.00002 0.00001 0.00003 1.92431 D173 2.62004 0.00000 -0.00002 -0.00006 -0.00008 2.61996 D174 -0.16066 0.00000 0.00003 -0.00002 0.00001 -0.16065 D175 -2.59347 0.00000 -0.00007 0.00000 -0.00007 -2.59354 D176 0.34184 0.00000 -0.00001 -0.00001 -0.00002 0.34182 D177 0.13473 -0.00001 -0.00013 -0.00003 -0.00016 0.13457 D178 3.07004 -0.00001 -0.00007 -0.00004 -0.00011 3.06993 D179 -0.65694 0.00000 -0.00052 -0.00108 -0.00160 -0.65854 D180 -2.75265 0.00000 -0.00052 -0.00102 -0.00154 -2.75419 D181 1.46532 0.00000 -0.00051 -0.00104 -0.00155 1.46377 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008481 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-5.600963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855278 0.113301 -0.631339 2 6 0 -2.395113 0.139424 -0.348967 3 6 0 -2.972081 1.521095 -0.715946 4 6 0 -2.369908 2.684888 0.100843 5 6 0 -1.015395 2.329494 0.730330 6 6 0 -0.091559 1.458011 -0.171390 7 1 0 -0.802962 0.141534 -1.728861 8 6 0 -0.170752 -1.220403 -0.229888 9 16 0 -3.210764 -1.141261 -1.459664 10 6 0 -4.337513 -1.883296 -0.220021 11 1 0 -2.762439 1.671692 -1.781462 12 1 0 -4.060063 1.496795 -0.616953 13 1 0 -3.055180 2.975954 0.903912 14 1 0 -2.275399 3.560401 -0.550356 15 1 0 -0.483226 3.249661 1.001110 16 1 0 -1.168187 1.784743 1.663749 17 6 0 0.282666 2.264738 -1.430506 18 6 0 1.149565 1.170790 0.745270 19 8 0 0.923695 0.782018 1.884343 20 6 0 2.599595 1.557001 0.370343 21 1 0 -0.157285 -1.331667 0.855511 22 1 0 -0.778737 -2.035293 -0.637976 23 1 0 1.250627 -0.964192 -1.867855 24 6 0 3.712542 0.462335 0.486039 25 1 0 2.857080 2.340365 1.095386 26 1 0 2.649212 2.021790 -0.613377 27 6 0 3.556310 -0.399040 1.766266 28 1 0 4.673724 0.991017 0.464618 29 6 0 3.655425 -0.618335 -0.662071 30 6 0 4.896506 -1.541684 -0.602639 31 6 0 3.600432 -0.039060 -2.079789 32 1 0 4.835666 -2.297628 -1.392643 33 1 0 3.151833 0.177912 2.597553 34 1 0 4.526705 -0.796727 2.075067 35 6 0 2.583685 -1.538542 1.333019 36 1 0 3.027673 -2.528650 1.493656 37 6 0 2.380877 -1.287223 -0.150830 38 1 0 1.648707 -1.512692 1.891803 39 6 0 1.214657 -1.221566 -0.809457 40 1 0 5.002009 -2.068433 0.347128 41 1 0 5.811848 -0.961875 -0.766736 42 1 0 3.509956 -0.841153 -2.820487 43 1 0 4.525604 0.505234 -2.298674 44 1 0 2.767109 0.646346 -2.237500 45 6 0 -3.587551 -1.947100 1.102046 46 16 0 -2.870779 -0.289959 1.418358 47 1 0 -5.247535 -1.285681 -0.128452 48 1 0 -4.600348 -2.881020 -0.583929 49 1 0 -4.260246 -2.167171 1.936352 50 1 0 -2.798682 -2.702184 1.073454 51 1 0 0.779970 3.205821 -1.173046 52 1 0 -0.613576 2.517943 -2.003429 53 1 0 0.938594 1.701564 -2.099281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4368549 0.1570954 0.1461880 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.4508122754 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T NBF= 503 NBsUse= 503 1.00D-06 NBFU= 503 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.80190851 A.U. after 7 cycles Convg = 0.5201D-08 -V/T = 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000011924 -0.000006794 0.000021453 2 6 0.000022608 0.000026386 -0.000020969 3 6 -0.000007376 -0.000015980 0.000010788 4 6 -0.000008306 0.000008211 -0.000006337 5 6 0.000017952 -0.000017882 -0.000004552 6 6 -0.000021581 -0.000007514 0.000004801 7 1 -0.000002858 0.000005131 -0.000002443 8 6 -0.000016430 -0.000004036 -0.000010683 9 16 -0.000015369 -0.000014067 0.000013001 10 6 -0.000005115 -0.000008417 0.000010581 11 1 0.000002538 0.000002710 -0.000000870 12 1 -0.000008530 0.000001574 0.000002000 13 1 -0.000003649 -0.000005608 0.000002624 14 1 0.000001252 -0.000000346 -0.000005377 15 1 0.000001328 -0.000001587 -0.000008906 16 1 -0.000001814 -0.000000830 0.000001873 17 6 0.000011302 0.000002622 -0.000006418 18 6 0.000034682 0.000016281 0.000004388 19 8 -0.000011645 -0.000009505 -0.000003645 20 6 0.000015632 -0.000007574 -0.000000735 21 1 -0.000009008 -0.000004564 0.000003912 22 1 0.000002905 0.000003215 0.000006581 23 1 -0.000001945 0.000006316 0.000001798 24 6 -0.000028839 -0.000002461 -0.000001268 25 1 0.000003212 -0.000002181 -0.000010075 26 1 0.000008793 0.000006972 -0.000011128 27 6 -0.000000632 0.000008994 -0.000008191 28 1 0.000009869 -0.000003148 -0.000009220 29 6 0.000031222 0.000016000 -0.000009230 30 6 -0.000004085 0.000011753 -0.000001703 31 6 -0.000003307 0.000007284 0.000000752 32 1 0.000006087 0.000010086 -0.000000864 33 1 -0.000002502 -0.000006368 -0.000006031 34 1 0.000002209 -0.000005824 -0.000007120 35 6 0.000000281 -0.000004653 -0.000006784 36 1 0.000000678 -0.000002116 0.000000311 37 6 0.000003486 0.000004196 0.000009668 38 1 -0.000006157 -0.000001834 -0.000000104 39 6 0.000003398 -0.000000283 0.000004699 40 1 0.000007098 0.000001707 -0.000004292 41 1 0.000009474 0.000002506 -0.000005032 42 1 0.000008643 0.000011927 0.000001690 43 1 0.000007814 0.000006496 -0.000004046 44 1 -0.000000610 0.000009720 -0.000001656 45 6 -0.000018690 -0.000019340 -0.000009934 46 16 -0.000013525 -0.000006579 0.000031871 47 1 -0.000015489 -0.000003086 0.000009186 48 1 -0.000009879 -0.000004165 0.000014111 49 1 -0.000010952 -0.000007554 0.000011230 50 1 -0.000001901 -0.000008986 0.000011042 51 1 0.000002167 0.000001529 -0.000007502 52 1 -0.000001218 0.000008458 -0.000003359 53 1 0.000004860 0.000003210 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034682 RMS 0.000009955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025252 RMS 0.000003619 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 14 DE= -3.72D-07 DEPred=-5.60D-08 R= 6.64D+00 Trust test= 6.64D+00 RLast= 8.05D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 -1 1 0 1 0 0 -1 1 1 0 Eigenvalues --- 0.00085 0.00217 0.00238 0.00246 0.00259 Eigenvalues --- 0.00390 0.00584 0.00645 0.00664 0.00818 Eigenvalues --- 0.01137 0.01446 0.01583 0.01810 0.01958 Eigenvalues --- 0.02200 0.02495 0.02767 0.03062 0.03305 Eigenvalues --- 0.03478 0.03577 0.03789 0.04024 0.04027 Eigenvalues --- 0.04144 0.04335 0.04386 0.04417 0.04658 Eigenvalues --- 0.04712 0.04829 0.04980 0.05150 0.05169 Eigenvalues --- 0.05204 0.05253 0.05372 0.05470 0.05522 Eigenvalues --- 0.05537 0.05565 0.05587 0.05606 0.05659 Eigenvalues --- 0.05798 0.05943 0.06041 0.06170 0.06299 Eigenvalues --- 0.06674 0.06964 0.07172 0.07522 0.07892 Eigenvalues --- 0.08156 0.08274 0.08352 0.08477 0.08572 Eigenvalues --- 0.08658 0.08769 0.09156 0.09612 0.10007 Eigenvalues --- 0.10104 0.10386 0.10495 0.10605 0.10892 Eigenvalues --- 0.10967 0.11068 0.11526 0.12013 0.12250 Eigenvalues --- 0.12821 0.14044 0.15634 0.15746 0.15877 Eigenvalues --- 0.15981 0.15997 0.16000 0.16005 0.16031 Eigenvalues --- 0.16094 0.16115 0.16267 0.16816 0.18402 Eigenvalues --- 0.18502 0.19771 0.20289 0.20584 0.20756 Eigenvalues --- 0.21389 0.22366 0.22898 0.23521 0.24284 Eigenvalues --- 0.24872 0.25434 0.26043 0.26055 0.26422 Eigenvalues --- 0.26684 0.26764 0.27058 0.27389 0.27734 Eigenvalues --- 0.28061 0.28176 0.28319 0.28557 0.28814 Eigenvalues --- 0.28929 0.29491 0.29838 0.30425 0.31259 Eigenvalues --- 0.31362 0.31690 0.31803 0.31835 0.31852 Eigenvalues --- 0.31931 0.31956 0.31985 0.32030 0.32075 Eigenvalues --- 0.32088 0.32152 0.32172 0.32185 0.32207 Eigenvalues --- 0.32217 0.32224 0.32260 0.32287 0.32368 Eigenvalues --- 0.32398 0.32492 0.32668 0.32734 0.32821 Eigenvalues --- 0.33051 0.33149 0.33438 0.33615 0.35305 Eigenvalues --- 0.36129 0.55764 0.99071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00710094D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82824 0.28558 -0.23065 0.08634 0.03049 Iteration 1 RMS(Cart)= 0.00010421 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95880 0.00000 0.00000 -0.00001 -0.00001 2.95879 R2 3.04889 0.00000 -0.00001 -0.00001 -0.00002 3.04887 R3 2.07706 -0.00001 0.00000 -0.00001 -0.00001 2.07704 R4 2.93273 0.00002 0.00001 0.00003 0.00004 2.93277 R5 2.91323 -0.00001 -0.00001 0.00001 0.00000 2.91323 R6 3.55504 0.00002 -0.00004 0.00011 0.00007 3.55511 R7 3.55252 -0.00003 0.00005 -0.00016 -0.00011 3.55240 R8 2.91788 0.00000 0.00000 0.00001 0.00001 2.91789 R9 2.07178 -0.00001 0.00000 -0.00001 -0.00002 2.07176 R10 2.06499 -0.00001 0.00000 -0.00001 -0.00002 2.06498 R11 2.90137 -0.00001 0.00000 -0.00004 -0.00004 2.90133 R12 2.06943 0.00000 -0.00001 0.00000 -0.00001 2.06942 R13 2.06967 0.00000 0.00000 -0.00001 -0.00001 2.06966 R14 2.94340 0.00001 0.00000 0.00003 0.00003 2.94343 R15 2.07288 0.00000 0.00000 0.00000 0.00000 2.07288 R16 2.06263 -0.00001 -0.00001 0.00000 -0.00001 2.06263 R17 2.91302 -0.00001 -0.00001 -0.00001 -0.00002 2.91299 R18 2.96582 0.00000 0.00002 -0.00003 -0.00001 2.96581 R19 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06200 R20 2.07029 -0.00001 -0.00001 -0.00001 -0.00002 2.07027 R21 2.83790 0.00000 0.00000 0.00000 0.00000 2.83790 R22 3.46232 0.00000 -0.00002 0.00001 0.00000 3.46232 R23 2.87485 0.00000 0.00000 0.00001 0.00000 2.87486 R24 2.06462 -0.00001 0.00000 -0.00001 -0.00002 2.06461 R25 2.06747 0.00000 -0.00001 0.00000 0.00000 2.06747 R26 2.06943 0.00000 -0.00001 0.00000 -0.00001 2.06942 R27 2.06630 -0.00001 0.00000 -0.00001 -0.00002 2.06628 R28 2.06549 0.00000 0.00000 0.00000 0.00000 2.06548 R29 2.31416 -0.00001 0.00000 -0.00001 -0.00001 2.31415 R30 2.92286 0.00000 0.00000 0.00000 0.00000 2.92286 R31 2.95809 0.00002 0.00002 0.00004 0.00006 2.95815 R32 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07495 R33 2.05815 -0.00001 -0.00001 -0.00001 -0.00001 2.05814 R34 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R35 2.93082 0.00000 0.00001 0.00000 0.00001 2.93082 R36 2.07340 -0.00001 -0.00001 -0.00001 -0.00001 2.07338 R37 2.98150 -0.00002 -0.00001 -0.00007 -0.00008 2.98142 R38 2.05929 -0.00001 -0.00001 -0.00001 -0.00001 2.05928 R39 2.06593 0.00000 0.00000 -0.00001 -0.00001 2.06592 R40 2.94711 0.00000 -0.00001 0.00002 0.00001 2.94712 R41 2.92535 0.00000 0.00000 0.00001 0.00001 2.92536 R42 2.89597 0.00000 0.00001 -0.00001 -0.00001 2.89597 R43 2.88655 0.00000 -0.00001 -0.00001 -0.00001 2.88654 R44 2.06945 0.00000 0.00000 -0.00001 -0.00001 2.06944 R45 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R46 2.07092 0.00000 -0.00001 -0.00001 -0.00001 2.07091 R47 2.07024 0.00000 -0.00001 -0.00001 -0.00001 2.07023 R48 2.07019 0.00000 0.00000 0.00000 -0.00001 2.07018 R49 2.06065 -0.00001 -0.00001 0.00000 -0.00001 2.06064 R50 2.07289 0.00000 0.00000 0.00000 0.00000 2.07288 R51 2.86971 0.00000 0.00000 0.00000 0.00000 2.86971 R52 2.05893 -0.00001 -0.00001 -0.00001 -0.00001 2.05891 R53 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R54 3.46389 0.00001 0.00002 0.00002 0.00003 3.46392 R55 2.06752 0.00000 -0.00001 0.00000 -0.00001 2.06751 R56 2.06429 -0.00001 0.00000 -0.00002 -0.00002 2.06427 A1 1.98254 0.00000 0.00000 0.00000 0.00000 1.98254 A2 1.79924 0.00000 -0.00001 0.00001 0.00000 1.79924 A3 1.98392 0.00000 0.00002 -0.00002 0.00000 1.98392 A4 1.81391 0.00000 -0.00002 0.00004 0.00002 1.81392 A5 2.01942 0.00000 0.00000 0.00001 0.00002 2.01944 A6 1.83318 0.00000 -0.00001 -0.00004 -0.00004 1.83313 A7 1.91781 0.00000 0.00001 0.00001 0.00001 1.91783 A8 1.88448 0.00000 -0.00001 0.00000 -0.00001 1.88446 A9 1.99827 0.00000 -0.00001 0.00005 0.00003 1.99831 A10 1.88317 0.00000 0.00002 -0.00007 -0.00005 1.88312 A11 1.91113 0.00000 0.00000 0.00001 0.00001 1.91114 A12 1.86487 0.00000 0.00001 -0.00001 0.00000 1.86487 A13 1.98628 0.00000 0.00000 0.00000 0.00000 1.98628 A14 1.85761 0.00000 0.00000 0.00002 0.00002 1.85763 A15 1.90830 0.00000 0.00001 -0.00005 -0.00004 1.90826 A16 1.91347 0.00000 0.00000 0.00000 0.00000 1.91347 A17 1.93599 0.00000 -0.00001 0.00001 0.00001 1.93599 A18 1.85614 0.00000 0.00000 0.00002 0.00002 1.85615 A19 1.96760 0.00000 0.00000 0.00001 0.00001 1.96761 A20 1.92219 0.00000 0.00000 0.00001 0.00001 1.92220 A21 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A22 1.88907 0.00000 0.00000 0.00002 0.00002 1.88908 A23 1.93124 0.00000 0.00000 -0.00002 -0.00002 1.93122 A24 1.85204 0.00000 0.00000 -0.00002 -0.00002 1.85202 A25 1.99920 0.00000 0.00000 -0.00002 -0.00002 1.99919 A26 1.91245 0.00000 0.00000 0.00001 0.00001 1.91246 A27 1.92053 0.00000 0.00001 0.00003 0.00004 1.92057 A28 1.90129 0.00000 0.00000 -0.00001 -0.00001 1.90128 A29 1.87430 0.00000 0.00000 0.00000 0.00000 1.87430 A30 1.84988 0.00000 -0.00001 -0.00001 -0.00002 1.84986 A31 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A32 1.89467 0.00000 -0.00002 0.00003 0.00001 1.89468 A33 1.96959 0.00000 0.00001 0.00002 0.00003 1.96963 A34 1.90080 0.00000 -0.00002 0.00001 -0.00001 1.90079 A35 1.80628 0.00000 0.00002 -0.00008 -0.00005 1.80622 A36 1.96153 0.00000 0.00000 0.00001 0.00002 1.96155 A37 1.92878 0.00000 0.00000 0.00003 0.00003 1.92881 A38 1.87348 0.00000 0.00000 -0.00003 -0.00003 1.87346 A39 1.88361 0.00000 -0.00001 -0.00001 -0.00002 1.88360 A40 1.87709 0.00000 -0.00001 0.00000 -0.00001 1.87709 A41 1.95241 0.00000 0.00000 -0.00001 -0.00002 1.95240 A42 1.94726 0.00000 0.00002 0.00002 0.00004 1.94730 A43 1.71417 0.00000 -0.00005 0.00003 -0.00002 1.71415 A44 1.87738 0.00000 -0.00002 0.00002 0.00000 1.87738 A45 1.92560 0.00000 0.00001 -0.00002 -0.00001 1.92559 A46 1.86715 0.00000 0.00000 0.00000 0.00000 1.86714 A47 1.93983 0.00000 0.00001 -0.00001 0.00000 1.93983 A48 1.94899 0.00000 0.00001 0.00000 0.00001 1.94900 A49 1.90350 0.00000 -0.00001 0.00001 0.00001 1.90351 A50 1.94760 0.00000 -0.00001 0.00001 0.00000 1.94760 A51 1.92856 0.00000 0.00000 -0.00001 -0.00001 1.92855 A52 1.95607 0.00000 0.00000 0.00000 0.00000 1.95607 A53 1.87172 0.00000 0.00000 0.00001 0.00002 1.87174 A54 1.89032 0.00000 0.00000 0.00001 0.00001 1.89033 A55 1.86566 0.00000 0.00000 -0.00001 -0.00001 1.86564 A56 2.04375 0.00000 0.00001 -0.00002 0.00000 2.04374 A57 2.15808 0.00000 0.00000 0.00002 0.00001 2.15809 A58 2.06878 0.00000 0.00000 0.00002 0.00002 2.06881 A59 2.06464 0.00000 0.00003 0.00002 0.00005 2.06469 A60 1.81102 0.00000 -0.00002 0.00001 -0.00001 1.81101 A61 1.94788 0.00000 0.00000 0.00000 0.00000 1.94788 A62 1.85811 0.00000 -0.00001 -0.00002 -0.00003 1.85808 A63 1.91007 0.00000 0.00001 -0.00001 0.00000 1.91006 A64 1.85591 0.00000 -0.00002 0.00002 0.00000 1.85591 A65 1.95820 0.00000 0.00003 -0.00002 0.00001 1.95821 A66 1.85923 0.00000 -0.00002 -0.00002 -0.00004 1.85919 A67 1.98173 0.00000 0.00004 0.00002 0.00006 1.98179 A68 1.95194 0.00000 -0.00001 0.00001 0.00000 1.95194 A69 1.78915 0.00000 -0.00002 -0.00001 -0.00003 1.78911 A70 1.92575 0.00000 -0.00001 0.00002 0.00000 1.92575 A71 1.95307 0.00000 0.00001 -0.00001 0.00000 1.95307 A72 1.92387 0.00000 0.00000 0.00001 0.00001 1.92388 A73 1.81246 0.00000 -0.00001 0.00000 -0.00001 1.81245 A74 1.88240 0.00000 0.00000 0.00001 0.00001 1.88241 A75 1.94688 0.00000 0.00000 -0.00001 -0.00001 1.94687 A76 1.94578 0.00000 -0.00001 0.00000 -0.00001 1.94577 A77 1.93006 -0.00001 -0.00002 -0.00002 -0.00004 1.93002 A78 1.99938 0.00000 0.00003 0.00002 0.00005 1.99943 A79 1.65750 0.00000 -0.00002 0.00003 0.00002 1.65751 A80 1.86476 0.00000 0.00001 -0.00001 -0.00001 1.86475 A81 1.97677 0.00000 -0.00002 0.00000 -0.00001 1.97676 A82 2.03220 0.00000 0.00001 -0.00001 0.00001 2.03221 A83 1.91718 0.00000 0.00001 0.00001 0.00001 1.91720 A84 1.98108 -0.00001 -0.00001 -0.00001 -0.00002 1.98106 A85 1.92657 0.00000 0.00000 -0.00001 -0.00002 1.92655 A86 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A87 1.87927 0.00000 0.00000 0.00001 0.00001 1.87928 A88 1.88072 0.00000 0.00000 0.00001 0.00001 1.88073 A89 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 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1.04832 0.00000 -0.00001 -0.00005 -0.00006 1.04826 D107 -1.00410 0.00000 0.00000 -0.00003 -0.00004 -1.00414 D108 -2.99568 0.00000 0.00003 -0.00005 -0.00003 -2.99571 D109 -0.72118 0.00000 -0.00001 -0.00007 -0.00008 -0.72125 D110 -2.86256 0.00000 0.00000 -0.00006 -0.00005 -2.86261 D111 1.29743 0.00000 0.00001 -0.00008 -0.00007 1.29736 D112 1.30614 0.00000 -0.00002 -0.00007 -0.00009 1.30606 D113 -0.83524 0.00000 -0.00001 -0.00006 -0.00006 -0.83530 D114 -2.95844 0.00000 0.00000 -0.00008 -0.00008 -2.95851 D115 -2.97797 0.00000 -0.00004 -0.00007 -0.00011 -2.97808 D116 1.16384 0.00000 -0.00003 -0.00005 -0.00008 1.16375 D117 -0.95936 0.00000 -0.00003 -0.00007 -0.00010 -0.95946 D118 -0.57976 0.00000 -0.00001 0.00004 0.00002 -0.57974 D119 -2.67452 0.00000 -0.00003 0.00002 0.00000 -2.67453 D120 1.52250 0.00000 -0.00001 0.00002 0.00001 1.52251 D121 1.50826 0.00000 -0.00002 0.00000 -0.00002 1.50824 D122 -0.58650 0.00000 -0.00004 -0.00001 -0.00005 -0.58655 D123 -2.67266 0.00000 -0.00002 -0.00002 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D160 -1.17935 0.00000 -0.00002 0.00015 0.00013 -1.17922 D161 3.03674 0.00000 -0.00002 0.00014 0.00012 3.03686 D162 0.92900 0.00000 -0.00003 0.00014 0.00012 0.92912 D163 -0.85301 0.00000 -0.00005 0.00000 -0.00005 -0.85306 D164 1.94767 0.00000 -0.00001 0.00002 0.00000 1.94767 D165 1.15288 -0.00001 -0.00008 -0.00001 -0.00010 1.15279 D166 -2.32963 -0.00001 -0.00005 0.00001 -0.00004 -2.32967 D167 -2.95793 -0.00001 -0.00008 -0.00004 -0.00012 -2.95805 D168 -0.15725 -0.00001 -0.00004 -0.00002 -0.00006 -0.15732 D169 0.50528 0.00000 0.00001 -0.00001 0.00000 0.50528 D170 -2.27533 0.00000 -0.00003 -0.00004 -0.00006 -2.27539 D171 -1.57827 0.00000 0.00003 -0.00001 0.00001 -1.57826 D172 1.92431 0.00000 -0.00001 -0.00004 -0.00005 1.92426 D173 2.61996 0.00000 0.00002 -0.00001 0.00001 2.61997 D174 -0.16065 0.00000 -0.00001 -0.00003 -0.00005 -0.16070 D175 -2.59354 0.00000 0.00000 0.00001 0.00000 -2.59354 D176 0.34182 0.00000 -0.00001 0.00002 0.00001 0.34183 D177 0.13457 0.00000 0.00004 0.00002 0.00006 0.13463 D178 3.06993 0.00000 0.00003 0.00004 0.00007 3.07000 D179 -0.65854 0.00000 0.00020 -0.00010 0.00009 -0.65845 D180 -2.75419 0.00000 0.00019 -0.00010 0.00009 -2.75410 D181 1.46377 0.00000 0.00019 -0.00010 0.00009 1.46386 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.573427D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5657 -DE/DX = 0.0 ! ! R2 R(1,6) 1.6134 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5519 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R6 R(2,9) 1.8812 -DE/DX = 0.0 ! ! R7 R(2,46) 1.8799 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5441 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0927 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5353 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0952 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5576 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0969 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0915 -DE/DX = 0.0 ! ! R17 R(6,17) 1.5415 -DE/DX = 0.0 ! ! R18 R(6,18) 1.5694 -DE/DX = 0.0 ! ! R19 R(8,21) 1.0912 -DE/DX = 0.0 ! ! R20 R(8,22) 1.0955 -DE/DX = 0.0 ! ! R21 R(8,39) 1.5018 -DE/DX = 0.0 ! ! R22 R(9,10) 1.8322 -DE/DX = 0.0 ! ! R23 R(10,45) 1.5213 -DE/DX = 0.0 ! ! R24 R(10,47) 1.0926 -DE/DX = 0.0 ! ! R25 R(10,48) 1.0941 -DE/DX = 0.0 ! ! R26 R(17,51) 1.0951 -DE/DX = 0.0 ! ! R27 R(17,52) 1.0934 -DE/DX = 0.0 ! ! R28 R(17,53) 1.093 -DE/DX = 0.0 ! ! R29 R(18,19) 1.2246 -DE/DX = 0.0 ! ! R30 R(18,20) 1.5467 -DE/DX = 0.0 ! ! R31 R(20,24) 1.5654 -DE/DX = 0.0 ! ! R32 R(20,25) 1.098 -DE/DX = 0.0 ! ! R33 R(20,26) 1.0891 -DE/DX = 0.0 ! ! R34 R(23,39) 1.0898 -DE/DX = 0.0 ! ! R35 R(24,27) 1.5509 -DE/DX = 0.0 ! ! R36 R(24,28) 1.0972 -DE/DX = 0.0 ! ! R37 R(24,29) 1.5777 -DE/DX = 0.0 ! ! R38 R(27,33) 1.0897 -DE/DX = 0.0 ! ! R39 R(27,34) 1.0932 -DE/DX = 0.0 ! ! R40 R(27,35) 1.5595 -DE/DX = 0.0 ! ! R41 R(29,30) 1.548 -DE/DX = 0.0 ! ! R42 R(29,31) 1.5325 -DE/DX = 0.0 ! ! R43 R(29,37) 1.5275 -DE/DX = 0.0 ! ! R44 R(30,32) 1.0951 -DE/DX = 0.0 ! ! R45 R(30,40) 1.0912 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0959 -DE/DX = 0.0 ! ! R47 R(31,42) 1.0955 -DE/DX = 0.0 ! ! R48 R(31,43) 1.0955 -DE/DX = 0.0 ! ! R49 R(31,44) 1.0904 -DE/DX = 0.0 ! ! R50 R(35,36) 1.0969 -DE/DX = 0.0 ! ! R51 R(35,37) 1.5186 -DE/DX = 0.0 ! ! R52 R(35,38) 1.0895 -DE/DX = 0.0 ! ! R53 R(37,39) 1.341 -DE/DX = 0.0 ! ! R54 R(45,46) 1.833 -DE/DX = 0.0 ! ! R55 R(45,49) 1.0941 -DE/DX = 0.0 ! ! R56 R(45,50) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5914 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.0889 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.6702 -DE/DX = 0.0 ! ! A4 A(6,1,7) 103.9293 -DE/DX = 0.0 ! ! A5 A(6,1,8) 115.7045 -DE/DX = 0.0 ! ! A6 A(7,1,8) 105.0333 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8826 -DE/DX = 0.0 ! ! A8 A(1,2,9) 107.9727 -DE/DX = 0.0 ! ! A9 A(1,2,46) 114.4925 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.8979 -DE/DX = 0.0 ! ! A11 A(3,2,46) 109.4997 -DE/DX = 0.0 ! ! A12 A(9,2,46) 106.849 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8056 -DE/DX = 0.0 ! ! A14 A(2,3,11) 106.4335 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.3376 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.6336 -DE/DX = 0.0 ! ! A17 A(4,3,12) 110.924 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.3489 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7352 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.1335 -DE/DX = 0.0 ! ! A21 A(3,4,14) 108.7624 -DE/DX = 0.0 ! ! A22 A(5,4,13) 108.2355 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.6518 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.1142 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.546 -DE/DX = 0.0 ! ! A26 A(4,5,15) 109.5752 -DE/DX = 0.0 ! ! A27 A(4,5,16) 110.0383 -DE/DX = 0.0 ! ! A28 A(6,5,15) 108.936 -DE/DX = 0.0 ! ! A29 A(6,5,16) 107.3893 -DE/DX = 0.0 ! ! A30 A(15,5,16) 105.9903 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.5247 -DE/DX = 0.0 ! ! A32 A(1,6,17) 108.5566 -DE/DX = 0.0 ! ! A33 A(1,6,18) 112.8494 -DE/DX = 0.0 ! ! A34 A(5,6,17) 108.9079 -DE/DX = 0.0 ! ! A35 A(5,6,18) 103.492 -DE/DX = 0.0 ! ! A36 A(17,6,18) 112.3874 -DE/DX = 0.0 ! ! A37 A(1,8,21) 110.5107 -DE/DX = 0.0 ! ! A38 A(1,8,22) 107.3427 -DE/DX = 0.0 ! ! A39 A(1,8,39) 107.9232 -DE/DX = 0.0 ! ! A40 A(21,8,22) 107.5496 -DE/DX = 0.0 ! ! A41 A(21,8,39) 111.8651 -DE/DX = 0.0 ! ! A42 A(22,8,39) 111.5697 -DE/DX = 0.0 ! ! A43 A(2,9,10) 98.2146 -DE/DX = 0.0 ! ! A44 A(9,10,45) 107.5658 -DE/DX = 0.0 ! ! A45 A(9,10,47) 110.3289 -DE/DX = 0.0 ! ! A46 A(9,10,48) 106.9796 -DE/DX = 0.0 ! ! A47 A(45,10,47) 111.1443 -DE/DX = 0.0 ! ! A48 A(45,10,48) 111.669 -DE/DX = 0.0 ! ! A49 A(47,10,48) 109.0626 -DE/DX = 0.0 ! ! A50 A(6,17,51) 111.5891 -DE/DX = 0.0 ! ! A51 A(6,17,52) 110.4986 -DE/DX = 0.0 ! ! A52 A(6,17,53) 112.0747 -DE/DX = 0.0 ! ! A53 A(51,17,52) 107.2419 -DE/DX = 0.0 ! ! A54 A(51,17,53) 108.3075 -DE/DX = 0.0 ! ! A55 A(52,17,53) 106.8942 -DE/DX = 0.0 ! ! A56 A(6,18,19) 117.0981 -DE/DX = 0.0 ! ! A57 A(6,18,20) 123.6486 -DE/DX = 0.0 ! ! A58 A(19,18,20) 118.5326 -DE/DX = 0.0 ! ! A59 A(18,20,24) 118.2951 -DE/DX = 0.0 ! ! A60 A(18,20,25) 103.7639 -DE/DX = 0.0 ! ! A61 A(18,20,26) 111.6054 -DE/DX = 0.0 ! ! A62 A(24,20,25) 106.4621 -DE/DX = 0.0 ! ! A63 A(24,20,26) 109.4389 -DE/DX = 0.0 ! ! A64 A(25,20,26) 106.3359 -DE/DX = 0.0 ! ! A65 A(20,24,27) 112.1964 -DE/DX = 0.0 ! ! A66 A(20,24,28) 106.5258 -DE/DX = 0.0 ! ! A67 A(20,24,29) 113.5449 -DE/DX = 0.0 ! ! A68 A(27,24,28) 111.8378 -DE/DX = 0.0 ! ! A69 A(27,24,29) 102.5105 -DE/DX = 0.0 ! ! A70 A(28,24,29) 110.3374 -DE/DX = 0.0 ! ! A71 A(24,27,33) 111.9027 -DE/DX = 0.0 ! ! A72 A(24,27,34) 110.2296 -DE/DX = 0.0 ! ! A73 A(24,27,35) 103.8462 -DE/DX = 0.0 ! ! A74 A(33,27,34) 107.8535 -DE/DX = 0.0 ! ! A75 A(33,27,35) 111.548 -DE/DX = 0.0 ! ! A76 A(34,27,35) 111.4849 -DE/DX = 0.0 ! ! A77 A(24,29,30) 110.5845 -DE/DX = 0.0 ! ! A78 A(24,29,31) 114.5563 -DE/DX = 0.0 ! ! A79 A(24,29,37) 94.9675 -DE/DX = 0.0 ! ! A80 A(30,29,31) 106.843 -DE/DX = 0.0 ! ! A81 A(30,29,37) 113.2606 -DE/DX = 0.0 ! ! A82 A(31,29,37) 116.4367 -DE/DX = 0.0 ! ! A83 A(29,30,32) 109.8465 -DE/DX = 0.0 ! ! A84 A(29,30,40) 113.5076 -DE/DX = 0.0 ! ! A85 A(29,30,41) 110.3841 -DE/DX = 0.0 ! ! A86 A(32,30,40) 107.4606 -DE/DX = 0.0 ! ! A87 A(32,30,41) 107.6741 -DE/DX = 0.0 ! ! A88 A(40,30,41) 107.7571 -DE/DX = 0.0 ! ! A89 A(29,31,42) 110.5907 -DE/DX = 0.0 ! ! A90 A(29,31,43) 110.0197 -DE/DX = 0.0 ! ! A91 A(29,31,44) 113.504 -DE/DX = 0.0 ! ! A92 A(42,31,43) 107.363 -DE/DX = 0.0 ! ! A93 A(42,31,44) 107.4155 -DE/DX = 0.0 ! ! A94 A(43,31,44) 107.7096 -DE/DX = 0.0 ! ! A95 A(27,35,36) 111.4938 -DE/DX = 0.0 ! ! A96 A(27,35,37) 103.522 -DE/DX = 0.0 ! ! A97 A(27,35,38) 112.0477 -DE/DX = 0.0 ! ! A98 A(36,35,37) 110.2752 -DE/DX = 0.0 ! ! A99 A(36,35,38) 107.0766 -DE/DX = 0.0 ! ! A100 A(37,35,38) 112.4948 -DE/DX = 0.0 ! ! A101 A(29,37,35) 106.7425 -DE/DX = 0.0 ! ! A102 A(29,37,39) 122.673 -DE/DX = 0.0 ! ! A103 A(35,37,39) 127.1697 -DE/DX = 0.0 ! ! A104 A(8,39,23) 113.895 -DE/DX = 0.0 ! ! A105 A(8,39,37) 127.7922 -DE/DX = 0.0 ! ! A106 A(23,39,37) 117.3775 -DE/DX = 0.0 ! ! A107 A(10,45,46) 107.7472 -DE/DX = 0.0 ! ! A108 A(10,45,49) 111.5938 -DE/DX = 0.0 ! ! A109 A(10,45,50) 111.2384 -DE/DX = 0.0 ! ! A110 A(46,45,49) 106.8989 -DE/DX = 0.0 ! ! A111 A(46,45,50) 110.3062 -DE/DX = 0.0 ! ! A112 A(49,45,50) 108.9619 -DE/DX = 0.0 ! ! A113 A(2,46,45) 98.2333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 42.2342 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 159.6783 -DE/DX = 0.0 ! ! D3 D(6,1,2,46) -81.464 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -69.5567 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 47.8874 -DE/DX = 0.0 ! ! D6 D(7,1,2,46) 166.7451 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 177.3221 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -65.2337 -DE/DX = 0.0 ! ! D9 D(8,1,2,46) 53.6239 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 12.6628 -DE/DX = 0.0 ! ! D11 D(2,1,6,17) -106.7214 -DE/DX = 0.0 ! ! D12 D(2,1,6,18) 128.0093 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) 123.9421 -DE/DX = 0.0 ! ! D14 D(7,1,6,17) 4.5579 -DE/DX = 0.0 ! ! D15 D(7,1,6,18) -120.7114 -DE/DX = 0.0 ! ! D16 D(8,1,6,5) -121.4772 -DE/DX = 0.0 ! ! D17 D(8,1,6,17) 119.1385 -DE/DX = 0.0 ! ! D18 D(8,1,6,18) -6.1307 -DE/DX = 0.0 ! ! D19 D(2,1,8,21) -69.0853 -DE/DX = 0.0 ! ! D20 D(2,1,8,22) 47.9216 -DE/DX = 0.0 ! ! D21 D(2,1,8,39) 168.3054 -DE/DX = 0.0 ! ! D22 D(6,1,8,21) 65.0193 -DE/DX = 0.0 ! ! D23 D(6,1,8,22) -177.9739 -DE/DX = 0.0 ! ! D24 D(6,1,8,39) -57.5901 -DE/DX = 0.0 ! ! D25 D(7,1,8,21) 178.9674 -DE/DX = 0.0 ! ! D26 D(7,1,8,22) -64.0258 -DE/DX = 0.0 ! ! D27 D(7,1,8,39) 56.358 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -61.3256 -DE/DX = 0.0 ! ! D29 D(1,2,3,11) 59.5393 -DE/DX = 0.0 ! ! D30 D(1,2,3,12) 174.0289 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) -178.8163 -DE/DX = 0.0 ! ! D32 D(9,2,3,11) -57.9515 -DE/DX = 0.0 ! ! D33 D(9,2,3,12) 56.5381 -DE/DX = 0.0 ! ! D34 D(46,2,3,4) 65.2401 -DE/DX = 0.0 ! ! D35 D(46,2,3,11) -173.8951 -DE/DX = 0.0 ! ! D36 D(46,2,3,12) -59.4055 -DE/DX = 0.0 ! ! D37 D(1,2,9,10) 135.8917 -DE/DX = 0.0 ! ! D38 D(3,2,9,10) -105.3911 -DE/DX = 0.0 ! ! D39 D(46,2,9,10) 12.275 -DE/DX = 0.0 ! ! D40 D(1,2,46,45) -108.0457 -DE/DX = 0.0 ! ! D41 D(3,2,46,45) 128.0514 -DE/DX = 0.0 ! ! D42 D(9,2,46,45) 11.4432 -DE/DX = 0.0 ! ! D43 D(2,3,4,5) 20.336 -DE/DX = 0.0 ! ! D44 D(2,3,4,13) -100.6607 -DE/DX = 0.0 ! ! D45 D(2,3,4,14) 143.443 -DE/DX = 0.0 ! ! D46 D(11,3,4,5) -98.7211 -DE/DX = 0.0 ! ! D47 D(11,3,4,13) 140.2822 -DE/DX = 0.0 ! ! D48 D(11,3,4,14) 24.3859 -DE/DX = 0.0 ! ! D49 D(12,3,4,5) 144.1264 -DE/DX = 0.0 ! ! D50 D(12,3,4,13) 23.1297 -DE/DX = 0.0 ! ! D51 D(12,3,4,14) -92.7665 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 38.4319 -DE/DX = 0.0 ! ! D53 D(3,4,5,15) 161.1859 -DE/DX = 0.0 ! ! D54 D(3,4,5,16) -82.6522 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 160.5048 -DE/DX = 0.0 ! ! D56 D(13,4,5,15) -76.7411 -DE/DX = 0.0 ! ! D57 D(13,4,5,16) 39.4207 -DE/DX = 0.0 ! ! D58 D(14,4,5,6) -83.6159 -DE/DX = 0.0 ! ! D59 D(14,4,5,15) 39.1381 -DE/DX = 0.0 ! ! D60 D(14,4,5,16) 155.3 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -55.1152 -DE/DX = 0.0 ! ! D62 D(4,5,6,17) 64.0566 -DE/DX = 0.0 ! ! D63 D(4,5,6,18) -176.1945 -DE/DX = 0.0 ! ! D64 D(15,5,6,1) -178.2142 -DE/DX = 0.0 ! ! D65 D(15,5,6,17) -59.0423 -DE/DX = 0.0 ! ! D66 D(15,5,6,18) 60.7066 -DE/DX = 0.0 ! ! D67 D(16,5,6,1) 67.4159 -DE/DX = 0.0 ! ! D68 D(16,5,6,17) -173.4123 -DE/DX = 0.0 ! ! D69 D(16,5,6,18) -53.6634 -DE/DX = 0.0 ! ! D70 D(1,6,17,51) 178.3419 -DE/DX = 0.0 ! ! D71 D(1,6,17,52) 59.1159 -DE/DX = 0.0 ! ! D72 D(1,6,17,53) -59.9889 -DE/DX = 0.0 ! ! D73 D(5,6,17,51) 57.9495 -DE/DX = 0.0 ! ! D74 D(5,6,17,52) -61.2766 -DE/DX = 0.0 ! ! D75 D(5,6,17,53) 179.6187 -DE/DX = 0.0 ! ! D76 D(18,6,17,51) -56.118 -DE/DX = 0.0 ! ! D77 D(18,6,17,52) -175.3441 -DE/DX = 0.0 ! ! D78 D(18,6,17,53) 65.5512 -DE/DX = 0.0 ! ! D79 D(1,6,18,19) -71.256 -DE/DX = 0.0 ! ! D80 D(1,6,18,20) 118.634 -DE/DX = 0.0 ! ! D81 D(5,6,18,19) 48.2402 -DE/DX = 0.0 ! ! D82 D(5,6,18,20) -121.8697 -DE/DX = 0.0 ! ! D83 D(17,6,18,19) 165.5783 -DE/DX = 0.0 ! ! D84 D(17,6,18,20) -4.5317 -DE/DX = 0.0 ! ! D85 D(1,8,39,23) -49.561 -DE/DX = 0.0 ! ! D86 D(1,8,39,37) 118.9675 -DE/DX = 0.0 ! ! D87 D(21,8,39,23) -171.3364 -DE/DX = 0.0 ! ! D88 D(21,8,39,37) -2.8079 -DE/DX = 0.0 ! ! D89 D(22,8,39,23) 68.1325 -DE/DX = 0.0 ! ! D90 D(22,8,39,37) -123.339 -DE/DX = 0.0 ! ! D91 D(2,9,10,45) -38.2134 -DE/DX = 0.0 ! ! D92 D(2,9,10,47) 83.1708 -DE/DX = 0.0 ! ! D93 D(2,9,10,48) -158.3203 -DE/DX = 0.0 ! ! D94 D(9,10,45,46) 50.1475 -DE/DX = 0.0 ! ! D95 D(9,10,45,49) 167.2075 -DE/DX = 0.0 ! ! D96 D(9,10,45,50) -70.871 -DE/DX = 0.0 ! ! D97 D(47,10,45,46) -70.7255 -DE/DX = 0.0 ! ! D98 D(47,10,45,49) 46.3344 -DE/DX = 0.0 ! ! D99 D(47,10,45,50) 168.256 -DE/DX = 0.0 ! ! D100 D(48,10,45,46) 167.2371 -DE/DX = 0.0 ! ! D101 D(48,10,45,49) -75.7029 -DE/DX = 0.0 ! ! D102 D(48,10,45,50) 46.2186 -DE/DX = 0.0 ! ! D103 D(6,18,20,24) -129.9588 -DE/DX = 0.0 ! ! D104 D(6,18,20,25) 112.4464 -DE/DX = 0.0 ! ! D105 D(6,18,20,26) -1.6629 -DE/DX = 0.0 ! ! D106 D(19,18,20,24) 60.0642 -DE/DX = 0.0 ! ! D107 D(19,18,20,25) -57.5307 -DE/DX = 0.0 ! ! D108 D(19,18,20,26) -171.64 -DE/DX = 0.0 ! ! D109 D(18,20,24,27) -41.3205 -DE/DX = 0.0 ! ! D110 D(18,20,24,28) -164.0126 -DE/DX = 0.0 ! ! D111 D(18,20,24,29) 74.3373 -DE/DX = 0.0 ! ! D112 D(25,20,24,27) 74.8364 -DE/DX = 0.0 ! ! D113 D(25,20,24,28) -47.8557 -DE/DX = 0.0 ! ! D114 D(25,20,24,29) -169.5059 -DE/DX = 0.0 ! ! D115 D(26,20,24,27) -170.6251 -DE/DX = 0.0 ! ! D116 D(26,20,24,28) 66.6828 -DE/DX = 0.0 ! ! D117 D(26,20,24,29) -54.9673 -DE/DX = 0.0 ! ! D118 D(20,24,27,33) -33.2177 -DE/DX = 0.0 ! ! D119 D(20,24,27,34) -153.239 -DE/DX = 0.0 ! ! D120 D(20,24,27,35) 87.2331 -DE/DX = 0.0 ! ! D121 D(28,24,27,33) 86.4172 -DE/DX = 0.0 ! ! D122 D(28,24,27,34) -33.6041 -DE/DX = 0.0 ! ! D123 D(28,24,27,35) -153.132 -DE/DX = 0.0 ! ! D124 D(29,24,27,33) -155.39 -DE/DX = 0.0 ! ! D125 D(29,24,27,34) 84.5888 -DE/DX = 0.0 ! ! D126 D(29,24,27,35) -34.9391 -DE/DX = 0.0 ! ! D127 D(20,24,29,30) 171.8346 -DE/DX = 0.0 ! ! D128 D(20,24,29,31) 51.0448 -DE/DX = 0.0 ! ! D129 D(20,24,29,37) -71.0309 -DE/DX = 0.0 ! ! D130 D(27,24,29,30) -66.9137 -DE/DX = 0.0 ! ! D131 D(27,24,29,31) 172.2965 -DE/DX = 0.0 ! ! D132 D(27,24,29,37) 50.2208 -DE/DX = 0.0 ! ! D133 D(28,24,29,30) 52.3351 -DE/DX = 0.0 ! ! D134 D(28,24,29,31) -68.4547 -DE/DX = 0.0 ! ! D135 D(28,24,29,37) 169.4696 -DE/DX = 0.0 ! ! D136 D(24,27,35,36) 123.1286 -DE/DX = 0.0 ! ! D137 D(24,27,35,37) 4.5903 -DE/DX = 0.0 ! ! D138 D(24,27,35,38) -116.8728 -DE/DX = 0.0 ! ! D139 D(33,27,35,36) -116.1813 -DE/DX = 0.0 ! ! D140 D(33,27,35,37) 125.2804 -DE/DX = 0.0 ! ! D141 D(33,27,35,38) 3.8173 -DE/DX = 0.0 ! ! D142 D(34,27,35,36) 4.4601 -DE/DX = 0.0 ! ! D143 D(34,27,35,37) -114.0782 -DE/DX = 0.0 ! ! D144 D(34,27,35,38) 124.4587 -DE/DX = 0.0 ! ! D145 D(24,29,30,32) 178.9839 -DE/DX = 0.0 ! ! D146 D(24,29,30,40) 58.6614 -DE/DX = 0.0 ! ! D147 D(24,29,30,41) -62.4316 -DE/DX = 0.0 ! ! D148 D(31,29,30,32) -55.7395 -DE/DX = 0.0 ! ! D149 D(31,29,30,40) -176.0619 -DE/DX = 0.0 ! ! D150 D(31,29,30,41) 62.845 -DE/DX = 0.0 ! ! D151 D(37,29,30,32) 73.7881 -DE/DX = 0.0 ! ! D152 D(37,29,30,40) -46.5344 -DE/DX = 0.0 ! ! D153 D(37,29,30,41) -167.6274 -DE/DX = 0.0 ! ! D154 D(24,29,31,42) -177.0529 -DE/DX = 0.0 ! ! D155 D(24,29,31,43) 64.511 -DE/DX = 0.0 ! ! D156 D(24,29,31,44) -56.2532 -DE/DX = 0.0 ! ! D157 D(30,29,31,42) 60.1135 -DE/DX = 0.0 ! ! D158 D(30,29,31,43) -58.3226 -DE/DX = 0.0 ! ! D159 D(30,29,31,44) -179.0868 -DE/DX = 0.0 ! ! D160 D(37,29,31,42) -67.5716 -DE/DX = 0.0 ! ! D161 D(37,29,31,43) 173.9923 -DE/DX = 0.0 ! ! D162 D(37,29,31,44) 53.228 -DE/DX = 0.0 ! ! D163 D(24,29,37,35) -48.874 -DE/DX = 0.0 ! ! D164 D(24,29,37,39) 111.593 -DE/DX = 0.0 ! ! D165 D(30,29,37,35) 66.0553 -DE/DX = 0.0 ! ! D166 D(30,29,37,39) -133.4777 -DE/DX = 0.0 ! ! D167 D(31,29,37,35) -169.477 -DE/DX = 0.0 ! ! D168 D(31,29,37,39) -9.01 -DE/DX = 0.0 ! ! D169 D(27,35,37,29) 28.9503 -DE/DX = 0.0 ! ! D170 D(27,35,37,39) -130.3667 -DE/DX = 0.0 ! ! D171 D(36,35,37,29) -90.4283 -DE/DX = 0.0 ! ! D172 D(36,35,37,39) 110.2547 -DE/DX = 0.0 ! ! D173 D(38,35,37,29) 150.1124 -DE/DX = 0.0 ! ! D174 D(38,35,37,39) -9.2046 -DE/DX = 0.0 ! ! D175 D(29,37,39,8) -148.599 -DE/DX = 0.0 ! ! D176 D(29,37,39,23) 19.585 -DE/DX = 0.0 ! ! D177 D(35,37,39,8) 7.7101 -DE/DX = 0.0 ! ! D178 D(35,37,39,23) 175.8941 -DE/DX = 0.0 ! ! D179 D(10,45,46,2) -37.7317 -DE/DX = 0.0 ! ! D180 D(49,45,46,2) -157.8035 -DE/DX = 0.0 ! ! D181 D(50,45,46,2) 83.8681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855278 0.113301 -0.631339 2 6 0 -2.395113 0.139424 -0.348967 3 6 0 -2.972081 1.521095 -0.715946 4 6 0 -2.369908 2.684888 0.100843 5 6 0 -1.015395 2.329494 0.730330 6 6 0 -0.091559 1.458011 -0.171390 7 1 0 -0.802962 0.141534 -1.728861 8 6 0 -0.170752 -1.220403 -0.229888 9 16 0 -3.210764 -1.141261 -1.459664 10 6 0 -4.337513 -1.883296 -0.220021 11 1 0 -2.762439 1.671692 -1.781462 12 1 0 -4.060063 1.496795 -0.616953 13 1 0 -3.055180 2.975954 0.903912 14 1 0 -2.275399 3.560401 -0.550356 15 1 0 -0.483226 3.249661 1.001110 16 1 0 -1.168187 1.784743 1.663749 17 6 0 0.282666 2.264738 -1.430506 18 6 0 1.149565 1.170790 0.745270 19 8 0 0.923695 0.782018 1.884343 20 6 0 2.599595 1.557001 0.370343 21 1 0 -0.157285 -1.331667 0.855511 22 1 0 -0.778737 -2.035293 -0.637976 23 1 0 1.250627 -0.964192 -1.867855 24 6 0 3.712542 0.462335 0.486039 25 1 0 2.857080 2.340365 1.095386 26 1 0 2.649212 2.021790 -0.613377 27 6 0 3.556310 -0.399040 1.766266 28 1 0 4.673724 0.991017 0.464618 29 6 0 3.655425 -0.618335 -0.662071 30 6 0 4.896506 -1.541684 -0.602639 31 6 0 3.600432 -0.039060 -2.079789 32 1 0 4.835666 -2.297628 -1.392643 33 1 0 3.151833 0.177912 2.597553 34 1 0 4.526705 -0.796727 2.075067 35 6 0 2.583685 -1.538542 1.333019 36 1 0 3.027673 -2.528650 1.493656 37 6 0 2.380877 -1.287223 -0.150830 38 1 0 1.648707 -1.512692 1.891803 39 6 0 1.214657 -1.221566 -0.809457 40 1 0 5.002009 -2.068433 0.347128 41 1 0 5.811848 -0.961875 -0.766736 42 1 0 3.509956 -0.841153 -2.820487 43 1 0 4.525604 0.505234 -2.298674 44 1 0 2.767109 0.646346 -2.237500 45 6 0 -3.587551 -1.947100 1.102046 46 16 0 -2.870779 -0.289959 1.418358 47 1 0 -5.247535 -1.285681 -0.128452 48 1 0 -4.600348 -2.881020 -0.583929 49 1 0 -4.260246 -2.167171 1.936352 50 1 0 -2.798682 -2.702184 1.073454 51 1 0 0.779970 3.205821 -1.173046 52 1 0 -0.613576 2.517943 -2.003429 53 1 0 0.938594 1.701564 -2.099281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4368549 0.1570954 0.1461880 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87565 -88.87406 -19.13092 -10.27247 -10.25605 Alpha occ. eigenvalues -- -10.22383 -10.22262 -10.20872 -10.20577 -10.19725 Alpha occ. eigenvalues -- -10.19338 -10.18784 -10.18734 -10.18366 -10.18109 Alpha occ. eigenvalues -- -10.17851 -10.17801 -10.17752 -10.17575 -10.17356 Alpha occ. eigenvalues -- -10.17163 -10.17142 -10.17137 -7.93686 -7.93481 Alpha occ. eigenvalues -- -5.90203 -5.90000 -5.89847 -5.89644 -5.89134 Alpha occ. eigenvalues -- -5.88933 -1.03324 -0.86529 -0.85662 -0.82475 Alpha occ. eigenvalues -- -0.78627 -0.77499 -0.75656 -0.75160 -0.73085 Alpha occ. eigenvalues -- -0.72497 -0.70112 -0.67730 -0.67479 -0.65146 Alpha occ. eigenvalues -- -0.64283 -0.61640 -0.59321 -0.59018 -0.58206 Alpha occ. eigenvalues -- -0.55034 -0.51837 -0.50405 -0.49087 -0.48284 Alpha occ. eigenvalues -- -0.47735 -0.47424 -0.46672 -0.45989 -0.45693 Alpha occ. eigenvalues -- -0.44638 -0.44541 -0.42647 -0.42540 -0.42074 Alpha occ. eigenvalues -- -0.41368 -0.40564 -0.39625 -0.39446 -0.38840 Alpha occ. eigenvalues -- -0.38417 -0.37984 -0.37760 -0.37394 -0.36866 Alpha occ. eigenvalues -- -0.36418 -0.36053 -0.35208 -0.34851 -0.34638 Alpha occ. eigenvalues -- -0.34432 -0.33192 -0.33104 -0.32460 -0.31861 Alpha occ. eigenvalues -- -0.31443 -0.31213 -0.30360 -0.30144 -0.28993 Alpha occ. eigenvalues -- -0.28646 -0.23815 -0.23497 -0.22799 -0.22206 Alpha virt. eigenvalues -- -0.01728 -0.00049 0.02013 0.04244 0.06463 Alpha virt. eigenvalues -- 0.06635 0.08031 0.09106 0.10122 0.10897 Alpha virt. eigenvalues -- 0.11585 0.12103 0.12347 0.12430 0.13214 Alpha virt. eigenvalues -- 0.13664 0.13752 0.14176 0.14929 0.15181 Alpha virt. eigenvalues -- 0.15828 0.16228 0.16848 0.17481 0.17795 Alpha virt. eigenvalues -- 0.18224 0.18490 0.18860 0.19220 0.19433 Alpha virt. eigenvalues -- 0.19915 0.20053 0.20492 0.21402 0.21744 Alpha virt. eigenvalues -- 0.21926 0.22364 0.22475 0.23200 0.23622 Alpha virt. eigenvalues -- 0.24007 0.24377 0.25360 0.25428 0.26035 Alpha virt. eigenvalues -- 0.26705 0.27355 0.28208 0.28918 0.29934 Alpha virt. eigenvalues -- 0.30391 0.31534 0.32117 0.33155 0.34765 Alpha virt. eigenvalues -- 0.35121 0.36485 0.37503 0.38912 0.39869 Alpha virt. eigenvalues -- 0.40988 0.42905 0.44135 0.44961 0.45915 Alpha virt. eigenvalues -- 0.47281 0.48209 0.49308 0.49790 0.50715 Alpha virt. eigenvalues -- 0.51090 0.52144 0.53747 0.54416 0.54679 Alpha virt. eigenvalues -- 0.55548 0.56620 0.57227 0.57574 0.57770 Alpha virt. eigenvalues -- 0.58920 0.59393 0.59850 0.60715 0.61719 Alpha virt. eigenvalues -- 0.62128 0.62627 0.62972 0.63892 0.64548 Alpha virt. eigenvalues -- 0.64987 0.66675 0.67161 0.68099 0.68258 Alpha virt. eigenvalues -- 0.68693 0.70158 0.70920 0.71392 0.72380 Alpha virt. eigenvalues -- 0.72649 0.73494 0.73782 0.74561 0.75966 Alpha virt. eigenvalues -- 0.76425 0.77598 0.78392 0.80168 0.80509 Alpha virt. eigenvalues -- 0.81478 0.82020 0.82530 0.82710 0.83176 Alpha virt. eigenvalues -- 0.83334 0.83787 0.84177 0.84623 0.85088 Alpha virt. eigenvalues -- 0.85557 0.85906 0.86464 0.86959 0.87662 Alpha virt. eigenvalues -- 0.87835 0.88557 0.88837 0.89173 0.89450 Alpha virt. eigenvalues -- 0.90094 0.90926 0.91382 0.91740 0.92230 Alpha virt. eigenvalues -- 0.92381 0.92927 0.93103 0.93603 0.94287 Alpha virt. eigenvalues -- 0.94842 0.96172 0.96324 0.96574 0.96846 Alpha virt. eigenvalues -- 0.97881 0.98158 0.98816 0.99797 1.00245 Alpha virt. eigenvalues -- 1.00571 1.01041 1.02665 1.03519 1.03932 Alpha virt. eigenvalues -- 1.04620 1.05929 1.07321 1.07704 1.09587 Alpha virt. eigenvalues -- 1.10884 1.13097 1.14795 1.15097 1.16724 Alpha virt. eigenvalues -- 1.17833 1.20538 1.21385 1.24297 1.26037 Alpha virt. eigenvalues -- 1.27428 1.28233 1.30676 1.32584 1.32811 Alpha virt. eigenvalues -- 1.34580 1.35640 1.36765 1.39292 1.40009 Alpha virt. eigenvalues -- 1.41913 1.44006 1.44946 1.45209 1.45662 Alpha virt. eigenvalues -- 1.47415 1.49297 1.50235 1.52013 1.53421 Alpha virt. eigenvalues -- 1.53881 1.55813 1.59010 1.59624 1.60238 Alpha virt. eigenvalues -- 1.62238 1.64410 1.64819 1.65827 1.67021 Alpha virt. eigenvalues -- 1.68782 1.70141 1.70469 1.71141 1.71872 Alpha virt. eigenvalues -- 1.72943 1.75415 1.75923 1.76324 1.77145 Alpha virt. eigenvalues -- 1.77923 1.80012 1.80413 1.81626 1.82335 Alpha virt. eigenvalues -- 1.83230 1.83418 1.84761 1.85455 1.86987 Alpha virt. eigenvalues -- 1.87218 1.87779 1.88360 1.88531 1.89299 Alpha virt. eigenvalues -- 1.90686 1.91266 1.91728 1.93667 1.93785 Alpha virt. eigenvalues -- 1.94358 1.95766 1.96698 1.97403 1.97887 Alpha virt. eigenvalues -- 1.98985 2.00107 2.00663 2.01629 2.03283 Alpha virt. eigenvalues -- 2.03485 2.04757 2.05215 2.05781 2.06463 Alpha virt. eigenvalues -- 2.06925 2.08001 2.08515 2.09068 2.09377 Alpha virt. eigenvalues -- 2.10468 2.10850 2.11504 2.12842 2.13710 Alpha virt. eigenvalues -- 2.13840 2.14616 2.15669 2.15991 2.16059 Alpha virt. eigenvalues -- 2.17246 2.17868 2.18530 2.20150 2.21592 Alpha virt. eigenvalues -- 2.22278 2.23107 2.24841 2.25989 2.26280 Alpha virt. eigenvalues -- 2.28017 2.28882 2.29673 2.30553 2.30739 Alpha virt. eigenvalues -- 2.30817 2.32187 2.32956 2.33710 2.34250 Alpha virt. eigenvalues -- 2.35525 2.36979 2.37564 2.38585 2.39936 Alpha virt. eigenvalues -- 2.40090 2.42195 2.42266 2.43079 2.44359 Alpha virt. eigenvalues -- 2.45715 2.46239 2.47536 2.48788 2.49173 Alpha virt. eigenvalues -- 2.49427 2.49812 2.50894 2.51596 2.53550 Alpha virt. eigenvalues -- 2.53789 2.55541 2.56099 2.57127 2.59117 Alpha virt. eigenvalues -- 2.59691 2.60446 2.61653 2.62670 2.63099 Alpha virt. eigenvalues -- 2.63843 2.64528 2.65721 2.68133 2.68460 Alpha virt. eigenvalues -- 2.69113 2.70264 2.71308 2.71650 2.73050 Alpha virt. eigenvalues -- 2.74107 2.74897 2.75641 2.76642 2.77280 Alpha virt. eigenvalues -- 2.77778 2.79665 2.79809 2.80526 2.81138 Alpha virt. eigenvalues -- 2.81473 2.81893 2.82940 2.83276 2.84903 Alpha virt. eigenvalues -- 2.86179 2.86480 2.87335 2.87721 2.89221 Alpha virt. eigenvalues -- 2.90263 2.90911 2.91599 2.92566 2.94377 Alpha virt. eigenvalues -- 2.96212 2.97434 2.99300 3.01364 3.03159 Alpha virt. eigenvalues -- 3.05104 3.05951 3.07561 3.08745 3.13210 Alpha virt. eigenvalues -- 3.20933 3.22516 3.22834 3.25529 3.26352 Alpha virt. eigenvalues -- 3.28759 3.31198 3.32272 3.33444 3.35564 Alpha virt. eigenvalues -- 3.37192 3.37801 3.39877 3.42602 3.43991 Alpha virt. eigenvalues -- 3.44071 3.44937 3.45269 3.46194 3.46244 Alpha virt. eigenvalues -- 3.47934 3.48893 3.49483 3.50657 3.52074 Alpha virt. eigenvalues -- 3.53420 3.53871 3.55085 3.56550 3.58358 Alpha virt. eigenvalues -- 3.93480 4.00710 4.14400 4.22559 4.28582 Alpha virt. eigenvalues -- 4.34961 4.36083 4.43545 4.46184 4.48894 Alpha virt. eigenvalues -- 4.51836 4.55976 4.56650 4.58695 4.63081 Alpha virt. eigenvalues -- 4.67069 4.69101 4.72225 4.80350 4.83491 Alpha virt. eigenvalues -- 4.87268 4.90921 4.96169 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.039193 2 C -0.306765 3 C -0.154392 4 C -0.202263 5 C -0.195905 6 C -0.006563 7 H 0.117613 8 C -0.206998 9 S 0.072305 10 C -0.328938 11 H 0.113852 12 H 0.115354 13 H 0.109361 14 H 0.105500 15 H 0.094904 16 H 0.134561 17 C -0.345778 18 C 0.439254 19 O -0.504220 20 C -0.240295 21 H 0.124133 22 H 0.114205 23 H 0.081157 24 C -0.067149 25 H 0.128622 26 H 0.106349 27 C -0.190351 28 H 0.086838 29 C 0.014671 30 C -0.315638 31 C -0.331734 32 H 0.104876 33 H 0.109930 34 H 0.093653 35 C -0.226694 36 H 0.104117 37 C 0.106923 38 H 0.118145 39 C -0.165679 40 H 0.107212 41 H 0.102216 42 H 0.107291 43 H 0.102296 44 H 0.104015 45 C -0.339027 46 S 0.083103 47 H 0.155095 48 H 0.156644 49 H 0.156534 50 H 0.156481 51 H 0.110441 52 H 0.112155 53 H 0.117780 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078420 2 C -0.306765 3 C 0.074814 4 C 0.012598 5 C 0.033560 6 C -0.006563 8 C 0.031339 9 S 0.072305 10 C -0.017200 17 C -0.005403 18 C 0.439254 19 O -0.504220 20 C -0.005324 24 C 0.019689 27 C 0.013232 29 C 0.014671 30 C -0.001333 31 C -0.018132 35 C -0.004432 37 C 0.106923 39 C -0.084522 45 C -0.026011 46 S 0.083103 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8237.5171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2486 Y= 0.2815 Z= -1.9920 Tot= 2.0271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7323 YY= -145.8636 ZZ= -163.7830 XY= 8.3764 XZ= -4.2036 YZ= -5.9198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3940 YY= 4.2627 ZZ= -13.6567 XY= 8.3764 XZ= -4.2036 YZ= -5.9198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7452 YYY= 2.9466 ZZZ= -1.8535 XYY= -25.0797 XXY= -32.0080 XXZ= 16.9760 XZZ= 7.4516 YZZ= -3.2227 YYZ= 11.0958 XYZ= 10.3472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7318.7351 YYYY= -2091.3635 ZZZZ= -1474.4932 XXXY= 214.2594 XXXZ= -47.4095 YYYX= 83.9231 YYYZ= -4.2339 ZZZX= -33.2717 ZZZY= -15.5519 XXYY= -1512.6396 XXZZ= -1557.0388 YYZZ= -588.3012 XXYZ= -41.8860 YYXZ= -0.0999 ZZXY= 3.7901 N-N= 2.527450812275D+03 E-N=-8.929950076382D+03 KE= 1.640843263318D+03 Test job not archived. 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\11- Mar-2013\0\\# RB3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=Chloroform) Tes t\\[No Title]\\0,1\C,-5.1811455237,-14.7945703247,-14.1206519454\C,-4. 1836899461,-15.9484587325,-14.4743955146\C,-3.0853569731,-16.040876654 6,-13.3965716447\C,-2.2289122705,-14.7625140807,-13.2682733454\C,-2.92 28571644,-13.5225391031,-13.8497948281\C,-4.4564812832,-13.4559043242, -13.5859550459\H,-5.7066551824,-15.1821347113,-13.2365019149\C,-6.2892 887122,-14.5804853157,-15.1858702873\S,-5.1416955163,-17.5674710369,-1 4.4639087101\C,-4.4513281161,-18.2901091379,-15.9995135893\H,-3.597846 3483,-16.2377154049,-12.4475915057\H,-2.4573929381,-16.9131635964,-13. 593729945\H,-1.2734989162,-14.8952746958,-13.7867287515\H,-1.982832368 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.3430566445\H,-8.1401429821,-11.7383542576,-17.0321277186\C,-7.7011190 244,-12.4572755907,-15.0436027155\H,-6.4934232028,-12.3295361198,-16.8 558973238\C,-7.3244008136,-13.6647419025,-14.5983195494\H,-9.44724897, -10.3838783922,-15.6605602442\H,-9.6525975052,-9.7326513511,-14.031223 7191\H,-9.2696909861,-12.4228617305,-12.565849278\H,-8.6532820039,-10. 8496030372,-12.0544953343\H,-7.5602776704,-12.2295347731,-12.185219304 9\C,-4.2858480452,-17.1601988429,-17.0046476938\S,-3.3872723256,-15.79 75516247,-16.170570912\H,-3.4954077089,-18.7773272214,-15.7933473147\H ,-5.166689976,-19.0403747117,-16.349259874\H,-3.675479552,-17.46752288 62,-17.8590590688\H,-5.2542312301,-16.8090201238,-17.3682272223\H,-4.2 003297847,-12.4604434753,-11.6465835067\H,-4.2995591288,-14.2169587824 ,-11.5491688588\H,-5.7615551854,-13.2832049321,-11.8240653982\\Version =EM64L-G09RevC.01\State=1-A\HF=-1651.8019085\RMSD=5.201e-09\RMSF=9.955 e-06\Dipole=-0.3459561,-0.1915861,0.6925621\Quadrupole=-4.5936383,4.17 28495,0.4207888,-4.5713468,2.6670775,10.0758576\PG=C01 [X(C20H30O1S2)] \\@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 17 hours 35 minutes 36.3 seconds. File lengths (MBytes): RWF= 254 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:31:35 2013.