Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90168/Gau-2337.inp" -scrdir="/home/scan-user-1/run/90168/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2338. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Mar-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6686103.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=benzene) Freq NMR EmpiricalD ispersion=GD3 ---------------------------------------------------------------------- 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=12,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=12,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=12/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- 18_nmr_jq411_benzene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.50352 -4.83498 4.39099 C 5.5429 -5.91093 4.09293 C 4.77096 -6.9348 3.25235 C 3.43503 -6.23656 2.94496 C 3.13098 -5.47675 4.27731 C 3.54489 -5.33832 1.66046 C 4.7037 -3.50626 4.34696 C 5.97125 -2.86234 3.88002 C 4.86509 -4.57296 1.38332 C 6.00565 -2.38393 2.37552 C 7.49001 -2.23896 1.85492 C 7.5591 -1.80269 0.38222 C 6.74608 -2.70558 -0.53006 C 5.27927 -2.6526 -0.14248 C 4.94763 -3.01484 1.34421 C 3.57083 -2.33267 1.55357 C 1.88667 -4.57924 4.18532 C 2.87065 -6.42522 5.47349 O 5.86214 -5.23409 1.068 S 8.54746 -3.75286 2.04432 C 9.77642 -3.08175 3.19052 C 9.97563 -1.62017 2.86561 S 8.3325 -0.8737 2.81526 H 6.41636 -5.54837 3.55117 H 5.89845 -6.36712 5.02307 H 4.60431 -7.85023 3.83289 H 5.3152 -7.24859 2.35697 H 2.65468 -6.98563 2.75956 H 2.67662 -4.68847 1.56671 H 3.45103 -6.01514 0.79771 H 3.87673 -2.82447 4.52667 H 6.13551 -1.98703 4.52327 H 6.81155 -3.51889 4.11321 H 5.65629 -1.33898 2.4385 H 7.16785 -0.78072 0.2732 H 8.59455 -1.7674 0.01664 H 7.12223 -3.73243 -0.52118 H 6.85164 -2.35504 -1.56417 H 4.93289 -1.63262 -0.36178 H 4.71521 -3.30648 -0.82183 H 2.83005 -2.68205 0.82528 H 3.15938 -2.48623 2.54397 H 3.64467 -1.24532 1.42457 H 0.98621 -5.18682 4.03577 H 1.74706 -4.00502 5.10891 H 1.91405 -3.86301 3.3681 H 3.70843 -7.08664 5.71215 H 2.6657 -5.84941 6.38438 H 2.00047 -7.06254 5.27804 H 9.42347 -3.22149 4.21843 H 10.71457 -3.63516 3.08686 H 10.58265 -1.12797 3.63126 H 10.47492 -1.47984 1.90088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5254 estimate D2E/DX2 ! ! R2 R(1,5) 1.5194 estimate D2E/DX2 ! ! R3 R(1,7) 1.3444 estimate D2E/DX2 ! ! R4 R(2,3) 1.5332 estimate D2E/DX2 ! ! R5 R(2,24) 1.0899 estimate D2E/DX2 ! ! R6 R(2,25) 1.0953 estimate D2E/DX2 ! ! R7 R(3,4) 1.5384 estimate D2E/DX2 ! ! R8 R(3,26) 1.0967 estimate D2E/DX2 ! ! R9 R(3,27) 1.0938 estimate D2E/DX2 ! ! R10 R(4,5) 1.5636 estimate D2E/DX2 ! ! R11 R(4,6) 1.5713 estimate D2E/DX2 ! ! R12 R(4,28) 1.0975 estimate D2E/DX2 ! ! R13 R(5,17) 1.537 estimate D2E/DX2 ! ! R14 R(5,18) 1.5486 estimate D2E/DX2 ! ! R15 R(6,9) 1.551 estimate D2E/DX2 ! ! R16 R(6,29) 1.0886 estimate D2E/DX2 ! ! R17 R(6,30) 1.1006 estimate D2E/DX2 ! ! R18 R(7,8) 1.4964 estimate D2E/DX2 ! ! R19 R(7,31) 1.0867 estimate D2E/DX2 ! ! R20 R(8,10) 1.5791 estimate D2E/DX2 ! ! R21 R(8,32) 1.0986 estimate D2E/DX2 ! ! R22 R(8,33) 1.0916 estimate D2E/DX2 ! ! R23 R(9,15) 1.5608 estimate D2E/DX2 ! ! R24 R(9,19) 1.2372 estimate D2E/DX2 ! ! R25 R(10,11) 1.5797 estimate D2E/DX2 ! ! R26 R(10,15) 1.6066 estimate D2E/DX2 ! ! R27 R(10,34) 1.1036 estimate D2E/DX2 ! ! R28 R(11,12) 1.5375 estimate D2E/DX2 ! ! R29 R(11,20) 1.8563 estimate D2E/DX2 ! ! R30 R(11,23) 1.8698 estimate D2E/DX2 ! ! R31 R(12,13) 1.5194 estimate D2E/DX2 ! ! R32 R(12,35) 1.0997 estimate D2E/DX2 ! ! R33 R(12,36) 1.0987 estimate D2E/DX2 ! ! R34 R(13,14) 1.5181 estimate D2E/DX2 ! ! R35 R(13,37) 1.0936 estimate D2E/DX2 ! ! R36 R(13,38) 1.097 estimate D2E/DX2 ! ! R37 R(14,15) 1.5657 estimate D2E/DX2 ! ! R38 R(14,39) 1.0993 estimate D2E/DX2 ! ! R39 R(14,40) 1.0987 estimate D2E/DX2 ! ! R40 R(15,16) 1.5507 estimate D2E/DX2 ! ! R41 R(16,41) 1.096 estimate D2E/DX2 ! ! R42 R(16,42) 1.0834 estimate D2E/DX2 ! ! R43 R(16,43) 1.0975 estimate D2E/DX2 ! ! R44 R(17,44) 1.0965 estimate D2E/DX2 ! ! R45 R(17,45) 1.0965 estimate D2E/DX2 ! ! R46 R(17,46) 1.087 estimate D2E/DX2 ! ! R47 R(18,47) 1.0938 estimate D2E/DX2 ! ! R48 R(18,48) 1.0969 estimate D2E/DX2 ! ! R49 R(18,49) 1.0962 estimate D2E/DX2 ! ! R50 R(20,21) 1.8096 estimate D2E/DX2 ! ! R51 R(21,22) 1.5105 estimate D2E/DX2 ! ! R52 R(21,50) 1.0958 estimate D2E/DX2 ! ! R53 R(21,51) 1.0941 estimate D2E/DX2 ! ! R54 R(22,23) 1.8054 estimate D2E/DX2 ! ! R55 R(22,52) 1.0941 estimate D2E/DX2 ! ! R56 R(22,53) 1.0953 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.6359 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.1045 estimate D2E/DX2 ! ! A3 A(5,1,7) 123.332 estimate D2E/DX2 ! ! A4 A(1,2,3) 103.5973 estimate D2E/DX2 ! ! A5 A(1,2,24) 114.1142 estimate D2E/DX2 ! ! A6 A(1,2,25) 110.4282 estimate D2E/DX2 ! ! A7 A(3,2,24) 110.6781 estimate D2E/DX2 ! ! A8 A(3,2,25) 110.5409 estimate D2E/DX2 ! ! A9 A(24,2,25) 107.4887 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.1028 estimate D2E/DX2 ! ! A11 A(2,3,26) 110.1022 estimate D2E/DX2 ! ! A12 A(2,3,27) 112.9456 estimate D2E/DX2 ! ! A13 A(4,3,26) 110.6498 estimate D2E/DX2 ! ! A14 A(4,3,27) 113.4985 estimate D2E/DX2 ! ! A15 A(26,3,27) 105.6326 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.6591 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.2286 estimate D2E/DX2 ! ! A18 A(3,4,28) 109.9639 estimate D2E/DX2 ! ! A19 A(5,4,6) 115.6193 estimate D2E/DX2 ! ! A20 A(5,4,28) 109.7157 estimate D2E/DX2 ! ! A21 A(6,4,28) 107.5659 estimate D2E/DX2 ! ! A22 A(1,5,4) 95.3559 estimate D2E/DX2 ! ! A23 A(1,5,17) 119.2849 estimate D2E/DX2 ! ! A24 A(1,5,18) 110.6558 estimate D2E/DX2 ! ! A25 A(4,5,17) 112.9659 estimate D2E/DX2 ! ! A26 A(4,5,18) 113.1566 estimate D2E/DX2 ! ! A27 A(17,5,18) 105.5322 estimate D2E/DX2 ! ! A28 A(4,6,9) 119.1892 estimate D2E/DX2 ! ! A29 A(4,6,29) 110.8492 estimate D2E/DX2 ! ! A30 A(4,6,30) 106.4588 estimate D2E/DX2 ! ! A31 A(9,6,29) 111.6518 estimate D2E/DX2 ! ! A32 A(9,6,30) 103.6501 estimate D2E/DX2 ! ! A33 A(29,6,30) 103.3907 estimate D2E/DX2 ! ! A34 A(1,7,8) 124.1671 estimate D2E/DX2 ! ! A35 A(1,7,31) 120.0871 estimate D2E/DX2 ! ! A36 A(8,7,31) 115.2271 estimate D2E/DX2 ! ! A37 A(7,8,10) 116.4942 estimate D2E/DX2 ! ! A38 A(7,8,32) 106.6658 estimate D2E/DX2 ! ! A39 A(7,8,33) 109.0616 estimate D2E/DX2 ! ! A40 A(10,8,32) 108.2529 estimate D2E/DX2 ! ! A41 A(10,8,33) 111.6531 estimate D2E/DX2 ! ! A42 A(32,8,33) 103.8299 estimate D2E/DX2 ! ! A43 A(6,9,15) 122.8279 estimate D2E/DX2 ! ! A44 A(6,9,19) 117.8935 estimate D2E/DX2 ! ! A45 A(15,9,19) 118.9772 estimate D2E/DX2 ! ! A46 A(8,10,11) 111.2394 estimate D2E/DX2 ! ! A47 A(8,10,15) 118.5734 estimate D2E/DX2 ! ! A48 A(8,10,34) 103.0378 estimate D2E/DX2 ! ! A49 A(11,10,15) 116.3151 estimate D2E/DX2 ! ! A50 A(11,10,34) 103.2603 estimate D2E/DX2 ! ! A51 A(15,10,34) 101.5366 estimate D2E/DX2 ! ! A52 A(10,11,12) 112.5776 estimate D2E/DX2 ! ! A53 A(10,11,20) 115.265 estimate D2E/DX2 ! ! A54 A(10,11,23) 108.7321 estimate D2E/DX2 ! ! A55 A(12,11,20) 107.6702 estimate D2E/DX2 ! ! A56 A(12,11,23) 105.339 estimate D2E/DX2 ! ! A57 A(20,11,23) 106.643 estimate D2E/DX2 ! ! A58 A(11,12,13) 112.486 estimate D2E/DX2 ! ! A59 A(11,12,35) 110.0389 estimate D2E/DX2 ! ! A60 A(11,12,36) 111.7273 estimate D2E/DX2 ! ! A61 A(13,12,35) 107.5983 estimate D2E/DX2 ! ! A62 A(13,12,36) 108.8815 estimate D2E/DX2 ! ! A63 A(35,12,36) 105.8111 estimate D2E/DX2 ! ! A64 A(12,13,14) 110.0597 estimate D2E/DX2 ! ! A65 A(12,13,37) 111.6571 estimate D2E/DX2 ! ! A66 A(12,13,38) 108.9433 estimate D2E/DX2 ! ! A67 A(14,13,37) 111.2865 estimate D2E/DX2 ! ! A68 A(14,13,38) 108.8141 estimate D2E/DX2 ! ! A69 A(37,13,38) 105.9378 estimate D2E/DX2 ! ! A70 A(13,14,15) 116.0408 estimate D2E/DX2 ! ! A71 A(13,14,39) 106.6129 estimate D2E/DX2 ! ! A72 A(13,14,40) 108.506 estimate D2E/DX2 ! ! A73 A(15,14,39) 109.7155 estimate D2E/DX2 ! ! A74 A(15,14,40) 109.9176 estimate D2E/DX2 ! ! A75 A(39,14,40) 105.4904 estimate D2E/DX2 ! ! A76 A(9,15,10) 114.2536 estimate D2E/DX2 ! ! A77 A(9,15,14) 105.4238 estimate D2E/DX2 ! ! A78 A(9,15,16) 112.8807 estimate D2E/DX2 ! ! A79 A(10,15,14) 112.2834 estimate D2E/DX2 ! ! A80 A(10,15,16) 108.9824 estimate D2E/DX2 ! ! A81 A(14,15,16) 102.3848 estimate D2E/DX2 ! ! A82 A(15,16,41) 111.7243 estimate D2E/DX2 ! ! A83 A(15,16,42) 113.4686 estimate D2E/DX2 ! ! A84 A(15,16,43) 111.1152 estimate D2E/DX2 ! ! A85 A(41,16,42) 107.7932 estimate D2E/DX2 ! ! A86 A(41,16,43) 106.4517 estimate D2E/DX2 ! ! A87 A(42,16,43) 105.869 estimate D2E/DX2 ! ! A88 A(5,17,44) 110.4524 estimate D2E/DX2 ! ! A89 A(5,17,45) 111.0069 estimate D2E/DX2 ! ! A90 A(5,17,46) 114.1651 estimate D2E/DX2 ! ! A91 A(44,17,45) 107.4879 estimate D2E/DX2 ! ! A92 A(44,17,46) 106.454 estimate D2E/DX2 ! ! A93 A(45,17,46) 106.9426 estimate D2E/DX2 ! ! A94 A(5,18,47) 114.2143 estimate D2E/DX2 ! ! A95 A(5,18,48) 110.5681 estimate D2E/DX2 ! ! A96 A(5,18,49) 110.5982 estimate D2E/DX2 ! ! A97 A(47,18,48) 106.2214 estimate D2E/DX2 ! ! A98 A(47,18,49) 107.1795 estimate D2E/DX2 ! ! A99 A(48,18,49) 107.7543 estimate D2E/DX2 ! ! A100 A(11,20,21) 98.5715 estimate D2E/DX2 ! ! A101 A(20,21,22) 108.1912 estimate D2E/DX2 ! ! A102 A(20,21,50) 109.1558 estimate D2E/DX2 ! ! A103 A(20,21,51) 109.5562 estimate D2E/DX2 ! ! A104 A(22,21,50) 111.572 estimate D2E/DX2 ! ! A105 A(22,21,51) 110.8527 estimate D2E/DX2 ! ! A106 A(50,21,51) 107.4909 estimate D2E/DX2 ! ! A107 A(21,22,23) 106.6214 estimate D2E/DX2 ! ! A108 A(21,22,52) 110.9754 estimate D2E/DX2 ! ! A109 A(21,22,53) 111.9353 estimate D2E/DX2 ! ! A110 A(23,22,52) 109.7833 estimate D2E/DX2 ! ! A111 A(23,22,53) 109.7143 estimate D2E/DX2 ! ! A112 A(52,22,53) 107.8088 estimate D2E/DX2 ! ! A113 A(11,23,22) 97.0368 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 23.5554 estimate D2E/DX2 ! ! D2 D(5,1,2,24) 143.9733 estimate D2E/DX2 ! ! D3 D(5,1,2,25) -94.8241 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -137.4436 estimate D2E/DX2 ! ! D5 D(7,1,2,24) -17.0256 estimate D2E/DX2 ! ! D6 D(7,1,2,25) 104.177 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -45.0769 estimate D2E/DX2 ! ! D8 D(2,1,5,17) -165.2024 estimate D2E/DX2 ! ! D9 D(2,1,5,18) 72.1457 estimate D2E/DX2 ! ! D10 D(7,1,5,4) 116.5715 estimate D2E/DX2 ! ! D11 D(7,1,5,17) -3.554 estimate D2E/DX2 ! ! D12 D(7,1,5,18) -126.2059 estimate D2E/DX2 ! ! D13 D(2,1,7,8) 5.3796 estimate D2E/DX2 ! ! D14 D(2,1,7,31) 176.7153 estimate D2E/DX2 ! ! D15 D(5,1,7,8) -152.82 estimate D2E/DX2 ! ! D16 D(5,1,7,31) 18.5157 estimate D2E/DX2 ! ! D17 D(1,2,3,4) 9.3762 estimate D2E/DX2 ! ! D18 D(1,2,3,26) -109.2539 estimate D2E/DX2 ! ! D19 D(1,2,3,27) 132.9357 estimate D2E/DX2 ! ! D20 D(24,2,3,4) -113.3465 estimate D2E/DX2 ! ! D21 D(24,2,3,26) 128.0235 estimate D2E/DX2 ! ! D22 D(24,2,3,27) 10.213 estimate D2E/DX2 ! ! D23 D(25,2,3,4) 127.6776 estimate D2E/DX2 ! ! D24 D(25,2,3,26) 9.0475 estimate D2E/DX2 ! ! D25 D(25,2,3,27) -108.7629 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -37.8555 estimate D2E/DX2 ! ! D27 D(2,3,4,6) 86.3853 estimate D2E/DX2 ! ! D28 D(2,3,4,28) -154.5642 estimate D2E/DX2 ! ! D29 D(26,3,4,5) 80.3991 estimate D2E/DX2 ! ! D30 D(26,3,4,6) -155.3601 estimate D2E/DX2 ! ! D31 D(26,3,4,28) -36.3096 estimate D2E/DX2 ! ! D32 D(27,3,4,5) -161.0549 estimate D2E/DX2 ! ! D33 D(27,3,4,6) -36.8141 estimate D2E/DX2 ! ! D34 D(27,3,4,28) 82.2364 estimate D2E/DX2 ! ! D35 D(3,4,5,1) 49.7139 estimate D2E/DX2 ! ! D36 D(3,4,5,17) 174.696 estimate D2E/DX2 ! ! D37 D(3,4,5,18) -65.4648 estimate D2E/DX2 ! ! D38 D(6,4,5,1) -71.5703 estimate D2E/DX2 ! ! D39 D(6,4,5,17) 53.4118 estimate D2E/DX2 ! ! D40 D(6,4,5,18) 173.251 estimate D2E/DX2 ! ! D41 D(28,4,5,1) 166.5999 estimate D2E/DX2 ! ! D42 D(28,4,5,17) -68.418 estimate D2E/DX2 ! ! D43 D(28,4,5,18) 51.4212 estimate D2E/DX2 ! ! D44 D(3,4,6,9) -36.2711 estimate D2E/DX2 ! ! D45 D(3,4,6,29) -167.9534 estimate D2E/DX2 ! ! D46 D(3,4,6,30) 80.2743 estimate D2E/DX2 ! ! D47 D(5,4,6,9) 80.2811 estimate D2E/DX2 ! ! D48 D(5,4,6,29) -51.4013 estimate D2E/DX2 ! ! D49 D(5,4,6,30) -163.1735 estimate D2E/DX2 ! ! D50 D(28,4,6,9) -156.7464 estimate D2E/DX2 ! ! D51 D(28,4,6,29) 71.5713 estimate D2E/DX2 ! ! D52 D(28,4,6,30) -40.201 estimate D2E/DX2 ! ! D53 D(1,5,17,44) 175.9064 estimate D2E/DX2 ! ! D54 D(1,5,17,45) -64.9655 estimate D2E/DX2 ! ! D55 D(1,5,17,46) 55.9944 estimate D2E/DX2 ! ! D56 D(4,5,17,44) 65.1806 estimate D2E/DX2 ! ! D57 D(4,5,17,45) -175.6912 estimate D2E/DX2 ! ! D58 D(4,5,17,46) -54.7314 estimate D2E/DX2 ! ! D59 D(18,5,17,44) -58.949 estimate D2E/DX2 ! ! D60 D(18,5,17,45) 60.1791 estimate D2E/DX2 ! ! D61 D(18,5,17,46) -178.861 estimate D2E/DX2 ! ! D62 D(1,5,18,47) -45.5608 estimate D2E/DX2 ! ! D63 D(1,5,18,48) 74.1687 estimate D2E/DX2 ! ! D64 D(1,5,18,49) -166.5583 estimate D2E/DX2 ! ! D65 D(4,5,18,47) 60.0877 estimate D2E/DX2 ! ! D66 D(4,5,18,48) 179.8172 estimate D2E/DX2 ! ! D67 D(4,5,18,49) -60.9098 estimate D2E/DX2 ! ! D68 D(17,5,18,47) -175.9027 estimate D2E/DX2 ! ! D69 D(17,5,18,48) -56.1732 estimate D2E/DX2 ! ! D70 D(17,5,18,49) 63.0998 estimate D2E/DX2 ! ! D71 D(4,6,9,15) -116.7757 estimate D2E/DX2 ! ! D72 D(4,6,9,19) 69.6005 estimate D2E/DX2 ! ! D73 D(29,6,9,15) 14.5539 estimate D2E/DX2 ! ! D74 D(29,6,9,19) -159.0699 estimate D2E/DX2 ! ! D75 D(30,6,9,15) 125.2137 estimate D2E/DX2 ! ! D76 D(30,6,9,19) -48.4101 estimate D2E/DX2 ! ! D77 D(1,7,8,10) 96.4612 estimate D2E/DX2 ! ! D78 D(1,7,8,32) -142.5728 estimate D2E/DX2 ! ! D79 D(1,7,8,33) -31.0152 estimate D2E/DX2 ! ! D80 D(31,7,8,10) -75.2542 estimate D2E/DX2 ! ! D81 D(31,7,8,32) 45.7119 estimate D2E/DX2 ! ! D82 D(31,7,8,33) 157.2694 estimate D2E/DX2 ! ! D83 D(7,8,10,11) -158.5947 estimate D2E/DX2 ! ! D84 D(7,8,10,15) -19.7223 estimate D2E/DX2 ! ! D85 D(7,8,10,34) 91.3698 estimate D2E/DX2 ! ! D86 D(32,8,10,11) 81.2853 estimate D2E/DX2 ! ! D87 D(32,8,10,15) -139.8424 estimate D2E/DX2 ! ! D88 D(32,8,10,34) -28.7502 estimate D2E/DX2 ! ! D89 D(33,8,10,11) -32.4022 estimate D2E/DX2 ! ! D90 D(33,8,10,15) 106.4701 estimate D2E/DX2 ! ! D91 D(33,8,10,34) -142.4378 estimate D2E/DX2 ! ! D92 D(6,9,15,10) 122.9733 estimate D2E/DX2 ! ! D93 D(6,9,15,14) -113.2653 estimate D2E/DX2 ! ! D94 D(6,9,15,16) -2.2927 estimate D2E/DX2 ! ! D95 D(19,9,15,10) -63.4689 estimate D2E/DX2 ! ! D96 D(19,9,15,14) 60.2925 estimate D2E/DX2 ! ! D97 D(19,9,15,16) 171.2652 estimate D2E/DX2 ! ! D98 D(8,10,11,12) 178.7873 estimate D2E/DX2 ! ! D99 D(8,10,11,20) 54.7494 estimate D2E/DX2 ! ! D100 D(8,10,11,23) -64.8846 estimate D2E/DX2 ! ! D101 D(15,10,11,12) 38.9088 estimate D2E/DX2 ! ! D102 D(15,10,11,20) -85.1291 estimate D2E/DX2 ! ! D103 D(15,10,11,23) 155.2369 estimate D2E/DX2 ! ! D104 D(34,10,11,12) -71.3202 estimate D2E/DX2 ! ! D105 D(34,10,11,20) 164.6418 estimate D2E/DX2 ! ! D106 D(34,10,11,23) 45.0078 estimate D2E/DX2 ! ! D107 D(8,10,15,9) -49.1293 estimate D2E/DX2 ! ! D108 D(8,10,15,14) -169.1209 estimate D2E/DX2 ! ! D109 D(8,10,15,16) 78.1685 estimate D2E/DX2 ! ! D110 D(11,10,15,9) 87.7185 estimate D2E/DX2 ! ! D111 D(11,10,15,14) -32.2731 estimate D2E/DX2 ! ! D112 D(11,10,15,16) -144.9837 estimate D2E/DX2 ! ! D113 D(34,10,15,9) -161.0512 estimate D2E/DX2 ! ! D114 D(34,10,15,14) 78.9572 estimate D2E/DX2 ! ! D115 D(34,10,15,16) -33.7534 estimate D2E/DX2 ! ! D116 D(10,11,12,13) -53.5973 estimate D2E/DX2 ! ! D117 D(10,11,12,35) 66.3551 estimate D2E/DX2 ! ! D118 D(10,11,12,36) -176.4155 estimate D2E/DX2 ! ! D119 D(20,11,12,13) 74.5424 estimate D2E/DX2 ! ! D120 D(20,11,12,35) -165.5052 estimate D2E/DX2 ! ! D121 D(20,11,12,36) -48.2758 estimate D2E/DX2 ! ! D122 D(23,11,12,13) -171.9371 estimate D2E/DX2 ! ! D123 D(23,11,12,35) -51.9847 estimate D2E/DX2 ! ! D124 D(23,11,12,36) 65.2447 estimate D2E/DX2 ! ! D125 D(10,11,20,21) -116.5598 estimate D2E/DX2 ! ! D126 D(12,11,20,21) 116.8622 estimate D2E/DX2 ! ! D127 D(23,11,20,21) 4.2186 estimate D2E/DX2 ! ! D128 D(10,11,23,22) 144.8716 estimate D2E/DX2 ! ! D129 D(12,11,23,22) -94.2378 estimate D2E/DX2 ! ! D130 D(20,11,23,22) 19.999 estimate D2E/DX2 ! ! D131 D(11,12,13,14) 61.8667 estimate D2E/DX2 ! ! D132 D(11,12,13,37) -62.2462 estimate D2E/DX2 ! ! D133 D(11,12,13,38) -178.9036 estimate D2E/DX2 ! ! D134 D(35,12,13,14) -59.4892 estimate D2E/DX2 ! ! D135 D(35,12,13,37) 176.3979 estimate D2E/DX2 ! ! D136 D(35,12,13,38) 59.7405 estimate D2E/DX2 ! ! D137 D(36,12,13,14) -173.7307 estimate D2E/DX2 ! ! D138 D(36,12,13,37) 62.1564 estimate D2E/DX2 ! ! D139 D(36,12,13,38) -54.501 estimate D2E/DX2 ! ! D140 D(12,13,14,15) -56.1687 estimate D2E/DX2 ! ! D141 D(12,13,14,39) 66.352 estimate D2E/DX2 ! ! D142 D(12,13,14,40) 179.5414 estimate D2E/DX2 ! ! D143 D(37,13,14,15) 68.1585 estimate D2E/DX2 ! ! D144 D(37,13,14,39) -169.3208 estimate D2E/DX2 ! ! D145 D(37,13,14,40) -56.1314 estimate D2E/DX2 ! ! D146 D(38,13,14,15) -175.4772 estimate D2E/DX2 ! ! D147 D(38,13,14,39) -52.9565 estimate D2E/DX2 ! ! D148 D(38,13,14,40) 60.2329 estimate D2E/DX2 ! ! D149 D(13,14,15,9) -83.7626 estimate D2E/DX2 ! ! D150 D(13,14,15,10) 41.2371 estimate D2E/DX2 ! ! D151 D(13,14,15,16) 157.9736 estimate D2E/DX2 ! ! D152 D(39,14,15,9) 155.3654 estimate D2E/DX2 ! ! D153 D(39,14,15,10) -79.6349 estimate D2E/DX2 ! ! D154 D(39,14,15,16) 37.1017 estimate D2E/DX2 ! ! D155 D(40,14,15,9) 39.796 estimate D2E/DX2 ! ! D156 D(40,14,15,10) 164.7956 estimate D2E/DX2 ! ! D157 D(40,14,15,16) -78.4678 estimate D2E/DX2 ! ! D158 D(9,15,16,41) -55.7869 estimate D2E/DX2 ! ! D159 D(9,15,16,42) 66.3265 estimate D2E/DX2 ! ! D160 D(9,15,16,43) -174.5159 estimate D2E/DX2 ! ! D161 D(10,15,16,41) 176.14 estimate D2E/DX2 ! ! D162 D(10,15,16,42) -61.7465 estimate D2E/DX2 ! ! D163 D(10,15,16,43) 57.411 estimate D2E/DX2 ! ! D164 D(14,15,16,41) 57.0567 estimate D2E/DX2 ! ! D165 D(14,15,16,42) 179.1701 estimate D2E/DX2 ! ! D166 D(14,15,16,43) -61.6723 estimate D2E/DX2 ! ! D167 D(11,20,21,22) -33.5956 estimate D2E/DX2 ! ! D168 D(11,20,21,50) 87.9951 estimate D2E/DX2 ! ! D169 D(11,20,21,51) -154.5504 estimate D2E/DX2 ! ! D170 D(20,21,22,23) 51.0945 estimate D2E/DX2 ! ! D171 D(20,21,22,52) 170.6149 estimate D2E/DX2 ! ! D172 D(20,21,22,53) -68.8877 estimate D2E/DX2 ! ! D173 D(50,21,22,23) -68.994 estimate D2E/DX2 ! ! D174 D(50,21,22,52) 50.5264 estimate D2E/DX2 ! ! D175 D(50,21,22,53) 171.0238 estimate D2E/DX2 ! ! D176 D(51,21,22,23) 171.2409 estimate D2E/DX2 ! ! D177 D(51,21,22,52) -69.2387 estimate D2E/DX2 ! ! D178 D(51,21,22,53) 51.2586 estimate D2E/DX2 ! ! D179 D(21,22,23,11) -43.4376 estimate D2E/DX2 ! ! D180 D(52,22,23,11) -163.7281 estimate D2E/DX2 ! ! D181 D(53,22,23,11) 77.9678 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 -2.203959 -1.200243 0.484542 2 6 0 -1.885373 -1.729085 -0.910323 3 6 0 -2.818793 -0.924662 -1.822687 4 6 0 -3.408523 0.154223 -0.898046 5 6 0 -3.607010 -0.618277 0.446857 6 6 0 -2.473333 1.414798 -0.825846 7 6 0 -1.309294 -0.909884 1.445153 8 6 0 0.174126 -0.954300 1.253212 9 6 0 -0.935130 1.217993 -0.852498 10 6 0 0.882324 0.416503 0.917153 11 6 0 2.280220 0.182530 0.219652 12 6 0 2.983994 1.499039 -0.148393 13 6 0 2.104059 2.414971 -0.982209 14 6 0 0.865073 2.804100 -0.196049 15 6 0 -0.009824 1.620638 0.338201 16 6 0 -0.784977 2.281503 1.507458 17 6 0 -4.075887 0.288593 1.595785 18 6 0 -4.663857 -1.746157 0.351065 19 8 0 -0.419123 0.832786 -1.908898 20 16 0 2.238249 -0.878718 -1.302832 21 6 0 3.255347 -2.250235 -0.703698 22 6 0 4.300114 -1.688990 0.231680 23 16 0 3.422005 -0.666325 1.432809 24 1 0 -0.845933 -1.596538 -1.210125 25 1 0 -2.112739 -2.798585 -0.974838 26 1 0 -3.611594 -1.572353 -2.216100 27 1 0 -2.309424 -0.516084 -2.700168 28 1 0 -4.381859 0.485452 -1.281883 29 1 0 -2.779406 2.078583 -0.019189 30 1 0 -2.675370 2.005272 -1.732352 31 1 0 -1.641703 -0.486728 2.389323 32 1 0 0.601307 -1.342189 2.188080 33 1 0 0.415484 -1.723417 0.517180 34 1 0 1.158010 0.804930 1.912673 35 1 0 3.262089 2.045654 0.764437 36 1 0 3.923927 1.320566 -0.688508 37 1 0 1.839342 1.958253 -1.939978 38 1 0 2.667424 3.323783 -1.227336 39 1 0 1.208362 3.421246 0.646397 40 1 0 0.252587 3.471272 -0.818127 41 1 0 -1.357554 3.154052 1.172735 42 1 0 -1.470604 1.607104 2.006323 43 1 0 -0.097993 2.640025 2.284593 44 1 0 -5.077082 0.684261 1.387454 45 1 0 -4.131329 -0.268395 2.538615 46 1 0 -3.435626 1.148908 1.773290 47 1 0 -4.428673 -2.519937 -0.385320 48 1 0 -4.766539 -2.260886 1.314285 49 1 0 -5.644499 -1.334266 0.085967 50 1 0 2.613020 -2.980383 -0.198723 51 1 0 3.724368 -2.756514 -1.552718 52 1 0 4.834343 -2.491502 0.748912 53 1 0 5.040802 -1.081524 -0.299406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4228790 0.1708619 0.1565263 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2552.4684098442 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2552.3879090443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.57D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2904 1368. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1903 123. Error on total polarization charges = 0.00817 SCF Done: E(RB3LYP) = -1651.87089488 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0067 ********************************************************************** 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 -- -88.87061 -88.86631 -19.13566 -10.27634 -10.25282 Alpha occ. eigenvalues -- -10.21999 -10.21646 -10.21450 -10.21304 -10.19694 Alpha occ. eigenvalues -- -10.19385 -10.18945 -10.18404 -10.18197 -10.18184 Alpha occ. eigenvalues -- -10.17950 -10.17689 -10.17343 -10.17212 -10.17211 Alpha occ. eigenvalues -- -10.17094 -10.16988 -10.16758 -7.93248 -7.92741 Alpha occ. eigenvalues -- -5.89757 -5.89410 -5.89262 -5.88896 -5.88686 Alpha occ. eigenvalues -- -5.88186 -1.02778 -0.86582 -0.85853 -0.82711 Alpha occ. eigenvalues -- -0.78448 -0.77894 -0.75849 -0.75202 -0.73086 Alpha occ. eigenvalues -- -0.72582 -0.69859 -0.67601 -0.66804 -0.65451 Alpha occ. eigenvalues -- -0.64542 -0.61427 -0.59387 -0.58665 -0.58089 Alpha occ. eigenvalues -- -0.55044 -0.53196 -0.50046 -0.49407 -0.47905 Alpha occ. eigenvalues -- -0.47322 -0.46999 -0.46678 -0.45925 -0.45283 Alpha occ. eigenvalues -- -0.44647 -0.43752 -0.43249 -0.42733 -0.41763 Alpha occ. eigenvalues -- -0.41165 -0.40558 -0.39767 -0.39165 -0.38952 Alpha occ. eigenvalues -- -0.38423 -0.38349 -0.37461 -0.37344 -0.36742 Alpha occ. eigenvalues -- -0.36204 -0.35550 -0.35200 -0.35012 -0.34492 Alpha occ. eigenvalues -- -0.33961 -0.33314 -0.32714 -0.32439 -0.31802 Alpha occ. eigenvalues -- -0.31610 -0.31004 -0.30336 -0.30025 -0.28855 Alpha occ. eigenvalues -- -0.28535 -0.23683 -0.23167 -0.22079 -0.21761 Alpha virt. eigenvalues -- -0.02283 0.00731 0.01901 0.05013 0.07261 Alpha virt. eigenvalues -- 0.07897 0.08126 0.09515 0.10063 0.10668 Alpha virt. eigenvalues -- 0.11597 0.11625 0.12170 0.12490 0.12974 Alpha virt. eigenvalues -- 0.13376 0.13825 0.14379 0.14718 0.15272 Alpha virt. eigenvalues -- 0.16074 0.16399 0.16818 0.17186 0.17634 Alpha virt. eigenvalues -- 0.17677 0.18433 0.18564 0.19280 0.19721 Alpha virt. eigenvalues -- 0.19887 0.20124 0.20895 0.21357 0.21516 Alpha virt. eigenvalues -- 0.21983 0.22327 0.22734 0.23069 0.23316 Alpha virt. eigenvalues -- 0.24111 0.24333 0.24565 0.25387 0.26423 Alpha virt. eigenvalues -- 0.26713 0.27372 0.27950 0.28985 0.29530 Alpha virt. eigenvalues -- 0.30326 0.31803 0.32843 0.33018 0.34151 Alpha virt. eigenvalues -- 0.35743 0.36574 0.37783 0.39441 0.40354 Alpha virt. eigenvalues -- 0.40604 0.41870 0.42990 0.45389 0.45971 Alpha virt. eigenvalues -- 0.47107 0.48129 0.49781 0.50012 0.51158 Alpha virt. eigenvalues -- 0.51542 0.51913 0.52446 0.54331 0.55300 Alpha virt. eigenvalues -- 0.55897 0.56507 0.57619 0.57646 0.57856 Alpha virt. eigenvalues -- 0.58780 0.59560 0.60206 0.60603 0.61507 Alpha virt. eigenvalues -- 0.62336 0.62905 0.64384 0.64699 0.64931 Alpha virt. eigenvalues -- 0.65857 0.66194 0.67203 0.67842 0.68161 Alpha virt. eigenvalues -- 0.68719 0.69828 0.70603 0.71385 0.72673 Alpha virt. eigenvalues -- 0.72823 0.73372 0.74270 0.74551 0.74879 Alpha virt. eigenvalues -- 0.76534 0.77672 0.78923 0.79207 0.80382 Alpha virt. eigenvalues -- 0.81055 0.82203 0.82427 0.83070 0.83139 Alpha virt. eigenvalues -- 0.83437 0.84330 0.84907 0.85286 0.85824 Alpha virt. eigenvalues -- 0.86246 0.86661 0.87099 0.87185 0.88162 Alpha virt. eigenvalues -- 0.88522 0.88780 0.89045 0.89652 0.90213 Alpha virt. eigenvalues -- 0.90536 0.90781 0.90971 0.91651 0.92590 Alpha virt. eigenvalues -- 0.92884 0.93463 0.93528 0.94259 0.94604 Alpha virt. eigenvalues -- 0.95369 0.95962 0.96274 0.96610 0.97729 Alpha virt. eigenvalues -- 0.97973 0.99074 0.99395 0.99788 1.00469 Alpha virt. eigenvalues -- 1.01208 1.01919 1.02209 1.03512 1.05164 Alpha virt. eigenvalues -- 1.06498 1.06937 1.08139 1.08943 1.10319 Alpha virt. eigenvalues -- 1.10758 1.11987 1.12921 1.14701 1.16473 Alpha virt. eigenvalues -- 1.17303 1.17933 1.19775 1.22611 1.24034 Alpha virt. eigenvalues -- 1.25596 1.26169 1.28329 1.29896 1.32965 Alpha virt. eigenvalues -- 1.34880 1.36918 1.38359 1.40633 1.41499 Alpha virt. eigenvalues -- 1.42007 1.43954 1.44738 1.45571 1.47433 Alpha virt. eigenvalues -- 1.48058 1.49919 1.50770 1.51323 1.53010 Alpha virt. eigenvalues -- 1.54456 1.55892 1.56581 1.59339 1.60977 Alpha virt. eigenvalues -- 1.61404 1.63551 1.65013 1.66317 1.67391 Alpha virt. eigenvalues -- 1.69327 1.69907 1.71953 1.72365 1.73273 Alpha virt. eigenvalues -- 1.73712 1.74812 1.75637 1.76914 1.77596 Alpha virt. eigenvalues -- 1.78967 1.79461 1.80044 1.81309 1.81811 Alpha virt. eigenvalues -- 1.82339 1.83498 1.84726 1.85069 1.85992 Alpha virt. eigenvalues -- 1.86405 1.87007 1.88731 1.89806 1.90465 Alpha virt. eigenvalues -- 1.90757 1.91166 1.91773 1.93770 1.94244 Alpha virt. eigenvalues -- 1.94817 1.96051 1.96118 1.97551 1.98432 Alpha virt. eigenvalues -- 1.98921 2.00001 2.00782 2.01707 2.02305 Alpha virt. eigenvalues -- 2.03940 2.04693 2.05314 2.06189 2.06751 Alpha virt. eigenvalues -- 2.07374 2.07793 2.08028 2.09117 2.10115 Alpha virt. eigenvalues -- 2.10518 2.11560 2.12888 2.12992 2.13700 Alpha virt. eigenvalues -- 2.13965 2.14096 2.14688 2.15545 2.16106 Alpha virt. eigenvalues -- 2.17384 2.17802 2.18715 2.19870 2.20402 Alpha virt. eigenvalues -- 2.22051 2.22254 2.23208 2.24642 2.25430 Alpha virt. eigenvalues -- 2.26093 2.27151 2.27866 2.29484 2.30223 Alpha virt. eigenvalues -- 2.30770 2.31766 2.32537 2.33201 2.34609 Alpha virt. eigenvalues -- 2.36015 2.36482 2.37559 2.38276 2.39409 Alpha virt. eigenvalues -- 2.39682 2.40511 2.42444 2.42976 2.44224 Alpha virt. eigenvalues -- 2.45594 2.46031 2.46908 2.48111 2.48817 Alpha virt. eigenvalues -- 2.49896 2.50729 2.51170 2.52129 2.52618 Alpha virt. eigenvalues -- 2.54092 2.55365 2.55847 2.57970 2.58845 Alpha virt. eigenvalues -- 2.60240 2.60654 2.61674 2.62214 2.62612 Alpha virt. eigenvalues -- 2.64809 2.65407 2.65992 2.67199 2.67704 Alpha virt. eigenvalues -- 2.68854 2.69534 2.70499 2.71533 2.72339 Alpha virt. eigenvalues -- 2.73306 2.73746 2.75174 2.76641 2.77018 Alpha virt. eigenvalues -- 2.78125 2.79101 2.79978 2.80784 2.80915 Alpha virt. eigenvalues -- 2.82297 2.82705 2.83437 2.83954 2.85062 Alpha virt. eigenvalues -- 2.85966 2.86784 2.87989 2.88470 2.89076 Alpha virt. eigenvalues -- 2.89548 2.89958 2.91721 2.92174 2.93719 Alpha virt. eigenvalues -- 2.95238 2.96244 2.97155 2.99294 3.01107 Alpha virt. eigenvalues -- 3.02027 3.05920 3.07317 3.08730 3.12559 Alpha virt. eigenvalues -- 3.20242 3.23388 3.23902 3.25519 3.26144 Alpha virt. eigenvalues -- 3.27676 3.31097 3.32251 3.33542 3.34782 Alpha virt. eigenvalues -- 3.35944 3.37368 3.40148 3.43197 3.43343 Alpha virt. eigenvalues -- 3.44276 3.45219 3.45919 3.46336 3.47154 Alpha virt. eigenvalues -- 3.47973 3.48519 3.49870 3.50612 3.52579 Alpha virt. eigenvalues -- 3.52746 3.55285 3.55681 3.58007 3.58695 Alpha virt. eigenvalues -- 3.94054 4.01392 4.12139 4.20378 4.25452 Alpha virt. eigenvalues -- 4.36501 4.37200 4.39480 4.43042 4.48525 Alpha virt. eigenvalues -- 4.50510 4.56300 4.58176 4.60481 4.63272 Alpha virt. eigenvalues -- 4.65726 4.66861 4.75565 4.77207 4.83134 Alpha virt. eigenvalues -- 4.86110 4.86743 4.93925 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.115633 2 C -0.242557 3 C -0.197754 4 C -0.065123 5 C 0.017206 6 C -0.234211 7 C -0.170255 8 C -0.214607 9 C 0.437187 10 C -0.025785 11 C -0.296296 12 C -0.148450 13 C -0.193590 14 C -0.175216 15 C -0.024484 16 C -0.335846 17 C -0.327731 18 C -0.313493 19 O -0.481571 20 S 0.117740 21 C -0.344956 22 C -0.331047 23 S 0.081307 24 H 0.141400 25 H 0.101522 26 H 0.091140 27 H 0.113787 28 H 0.084640 29 H 0.104177 30 H 0.125870 31 H 0.083126 32 H 0.109552 33 H 0.117869 34 H 0.114543 35 H 0.103658 36 H 0.108605 37 H 0.126405 38 H 0.091293 39 H 0.097354 40 H 0.098779 41 H 0.107529 42 H 0.111622 43 H 0.107119 44 H 0.101890 45 H 0.103969 46 H 0.102282 47 H 0.104669 48 H 0.106125 49 H 0.098440 50 H 0.149553 51 H 0.146965 52 H 0.149268 53 H 0.150746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115633 2 C 0.000365 3 C 0.007173 4 C 0.019517 5 C 0.017206 6 C -0.004164 7 C -0.087129 8 C 0.012814 9 C 0.437187 10 C 0.088759 11 C -0.296296 12 C 0.063813 13 C 0.024107 14 C 0.020917 15 C -0.024484 16 C -0.009577 17 C -0.019588 18 C -0.004258 19 O -0.481571 20 S 0.117740 21 C -0.048438 22 C -0.031033 23 S 0.081307 Electronic spatial extent (au): = 7816.7903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6686 Y= 0.5011 Z= 1.5859 Tot= 1.7925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.8905 YY= -144.9383 ZZ= -163.6474 XY= -7.2743 XZ= -2.4632 YZ= 3.2618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6016 YY= 5.5538 ZZ= -13.1554 XY= -7.2743 XZ= -2.4632 YZ= 3.2618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 25.8160 YYY= -1.2271 ZZZ= 4.6853 XYY= 24.9410 XXY= -27.1628 XXZ= -24.4046 XZZ= -11.9124 YZZ= 0.3523 YYZ= -10.9869 XYZ= 3.7528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6728.5740 YYYY= -2192.2469 ZZZZ= -1465.9713 XXXY= -184.6196 XXXZ= -48.4341 YYYX= -68.3787 YYYZ= 5.8252 ZZZX= -12.4099 ZZZY= 9.5332 XXYY= -1432.0365 XXZZ= -1447.3286 YYZZ= -608.9270 XXYZ= 0.6230 YYXZ= 2.2288 ZZXY= -4.7942 N-N= 2.552387909044D+03 E-N=-8.980029243698D+03 KE= 1.640903256446D+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 0.000412897 0.017369024 -0.003539264 2 6 0.002786714 0.003387255 0.003563272 3 6 0.001090001 -0.014582436 -0.002720064 4 6 -0.001472073 -0.011548838 -0.002592049 5 6 -0.002428579 0.001035594 0.003654593 6 6 -0.003647797 -0.001594336 -0.007304493 7 6 0.000262455 -0.008300327 -0.008047361 8 6 0.003897247 0.003462083 0.011820818 9 6 0.012380288 -0.009084460 0.002111137 10 6 -0.001700391 0.009798145 0.001099389 11 6 0.000640136 0.005769157 -0.002950607 12 6 -0.002234063 0.000683277 -0.011744484 13 6 0.001843110 -0.003999684 -0.005832160 14 6 0.005643169 -0.001873996 -0.007196247 15 6 -0.004898906 0.001085488 -0.001583874 16 6 -0.001704506 0.001868158 0.005521807 17 6 0.002059369 0.004959228 0.001531216 18 6 -0.000069611 -0.007930202 -0.000105243 19 8 -0.015598504 0.014624876 0.006435747 20 16 -0.003996066 -0.016805502 -0.004711981 21 6 0.004823811 -0.003404998 0.008455600 22 6 0.008139658 0.002486471 -0.001779790 23 16 -0.008847937 0.008792420 0.009708322 24 1 -0.000024948 0.003774913 0.001635448 25 1 0.001544845 0.001442708 0.001319097 26 1 -0.003129690 0.001328192 -0.001448729 27 1 -0.001528411 0.004162004 -0.000103194 28 1 -0.002048703 0.002559555 -0.002592683 29 1 0.000390595 0.002342912 0.004755849 30 1 0.004048141 -0.001264491 0.003482776 31 1 -0.003087731 -0.002467586 -0.000419358 32 1 0.002592753 0.001853457 -0.006224205 33 1 0.001277924 -0.001404332 -0.006988435 34 1 0.001745128 -0.002376779 -0.004883303 35 1 -0.000898178 -0.000930002 0.003961363 36 1 -0.000756983 0.000068543 0.007258284 37 1 0.000048694 -0.000769646 0.002967964 38 1 -0.000160482 0.000274587 -0.000406991 39 1 -0.001397755 -0.001233250 0.004542595 40 1 -0.002826353 0.000182200 0.003898367 41 1 0.002256682 -0.000547620 -0.000148050 42 1 -0.001135688 -0.002694770 0.003510655 43 1 0.003571628 -0.002220786 -0.000951366 44 1 0.001881616 -0.001526433 0.001275859 45 1 0.000194232 -0.000826133 -0.000273745 46 1 0.002320865 0.001431555 -0.001912907 47 1 0.000221641 0.000811571 -0.001884929 48 1 -0.000236253 0.001389545 -0.002949265 49 1 -0.000468450 -0.000057918 0.000298241 50 1 0.001263789 0.003050344 -0.000092637 51 1 -0.000863517 -0.002441889 -0.003104758 52 1 -0.002588963 0.002498688 0.001164064 53 1 0.000413149 -0.002605538 0.000519707 ------------------------------------------------------------------- Cartesian Forces: Max 0.017369024 RMS 0.004833247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022027506 RMS 0.002967639 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 0.00242 0.00277 0.00316 Eigenvalues --- 0.00336 0.00379 0.00442 0.00487 0.00726 Eigenvalues --- 0.00911 0.00975 0.01152 0.01365 0.01576 Eigenvalues --- 0.01750 0.02023 0.02238 0.02665 0.02821 Eigenvalues --- 0.03137 0.03644 0.03815 0.03893 0.04011 Eigenvalues --- 0.04163 0.04178 0.04305 0.04409 0.04657 Eigenvalues --- 0.04746 0.04837 0.04878 0.04955 0.05010 Eigenvalues --- 0.05074 0.05096 0.05115 0.05118 0.05310 Eigenvalues --- 0.05377 0.05414 0.05466 0.05481 0.05536 Eigenvalues --- 0.05685 0.05872 0.05967 0.06042 0.06333 Eigenvalues --- 0.06436 0.06848 0.06993 0.07195 0.07550 Eigenvalues --- 0.07735 0.07919 0.08041 0.08373 0.08453 Eigenvalues --- 0.08942 0.09121 0.09433 0.09714 0.09879 Eigenvalues --- 0.09963 0.10161 0.10352 0.10425 0.10826 Eigenvalues --- 0.10927 0.11009 0.11222 0.12093 0.12348 Eigenvalues --- 0.13007 0.13814 0.14416 0.15555 0.15902 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17055 Eigenvalues --- 0.18331 0.18722 0.18960 0.20280 0.20871 Eigenvalues --- 0.20995 0.21702 0.22147 0.23158 0.24446 Eigenvalues --- 0.24676 0.24841 0.24917 0.25111 0.25425 Eigenvalues --- 0.25495 0.25685 0.26120 0.26655 0.26988 Eigenvalues --- 0.27392 0.27589 0.27769 0.28025 0.28789 Eigenvalues --- 0.29032 0.29293 0.29433 0.29697 0.30036 Eigenvalues --- 0.32188 0.33287 0.33620 0.33713 0.33761 Eigenvalues --- 0.33821 0.33831 0.33838 0.33964 0.33964 Eigenvalues --- 0.34016 0.34023 0.34047 0.34070 0.34076 Eigenvalues --- 0.34109 0.34128 0.34155 0.34207 0.34207 Eigenvalues --- 0.34339 0.34348 0.34379 0.34382 0.34398 Eigenvalues --- 0.34631 0.34824 0.34978 0.35161 0.35192 Eigenvalues --- 0.35586 0.53821 0.88157 RFO step: Lambda=-1.98363255D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09466271 RMS(Int)= 0.00173076 Iteration 2 RMS(Cart)= 0.00506679 RMS(Int)= 0.00037518 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00037516 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88257 -0.00025 0.00000 -0.00394 -0.00417 2.87840 R2 2.87130 0.00327 0.00000 0.00908 0.00861 2.87991 R3 2.54062 -0.00670 0.00000 -0.01015 -0.01083 2.52978 R4 2.89737 0.01223 0.00000 0.04270 0.04252 2.93989 R5 2.05962 0.00042 0.00000 0.00115 0.00115 2.06077 R6 2.06982 0.00102 0.00000 0.00282 0.00282 2.07264 R7 2.90719 0.00127 0.00000 0.00962 0.00976 2.91696 R8 2.07251 -0.00140 0.00000 -0.00389 -0.00389 2.06863 R9 2.06696 -0.00187 0.00000 -0.00514 -0.00514 2.06181 R10 2.95482 0.00088 0.00000 0.00287 0.00266 2.95748 R11 2.96924 -0.00706 0.00000 -0.02575 -0.02547 2.94378 R12 2.07390 0.00015 0.00000 0.00041 0.00041 2.07432 R13 2.90446 -0.00291 0.00000 -0.00944 -0.00944 2.89502 R14 2.92646 0.00005 0.00000 0.00018 0.00018 2.92664 R15 2.93091 -0.00392 0.00000 -0.01536 -0.01482 2.91609 R16 2.05710 0.00068 0.00000 0.00184 0.00184 2.05894 R17 2.07976 -0.00230 0.00000 -0.00646 -0.00646 2.07330 R18 2.82787 0.00298 0.00000 0.01007 0.00960 2.83747 R19 2.05365 0.00073 0.00000 0.00197 0.00197 2.05562 R20 2.98408 -0.00812 0.00000 -0.03029 -0.03034 2.95374 R21 2.07605 -0.00178 0.00000 -0.00497 -0.00497 2.07108 R22 2.06278 0.00034 0.00000 0.00092 0.00092 2.06370 R23 2.94947 -0.00513 0.00000 -0.02055 -0.01988 2.92959 R24 2.33794 -0.02203 0.00000 -0.02444 -0.02444 2.31351 R25 2.98515 -0.00869 0.00000 -0.03301 -0.03277 2.95237 R26 3.03597 -0.00639 0.00000 -0.02983 -0.02884 3.00713 R27 2.08551 -0.00308 0.00000 -0.00874 -0.00874 2.07677 R28 2.90548 0.00096 0.00000 0.00465 0.00440 2.90988 R29 3.50796 0.01055 0.00000 0.04097 0.04127 3.54923 R30 3.53332 0.00671 0.00000 0.02348 0.02381 3.55713 R31 2.87118 0.00425 0.00000 0.01368 0.01327 2.88446 R32 2.07817 -0.00094 0.00000 -0.00262 -0.00262 2.07555 R33 2.07616 -0.00313 0.00000 -0.00873 -0.00873 2.06743 R34 2.86875 0.00403 0.00000 0.01368 0.01343 2.88218 R35 2.06663 0.00076 0.00000 0.00209 0.00209 2.06872 R36 2.07303 0.00046 0.00000 0.00127 0.00127 2.07429 R37 2.95876 0.00036 0.00000 0.00003 0.00023 2.95900 R38 2.07735 -0.00161 0.00000 -0.00450 -0.00450 2.07285 R39 2.07633 -0.00107 0.00000 -0.00299 -0.00299 2.07334 R40 2.93046 -0.00316 0.00000 -0.01069 -0.01069 2.91977 R41 2.07115 -0.00125 0.00000 -0.00347 -0.00347 2.06768 R42 2.04734 0.00402 0.00000 0.01071 0.01071 2.05805 R43 2.07390 -0.00185 0.00000 -0.00514 -0.00514 2.06877 R44 2.07211 -0.00087 0.00000 -0.00242 -0.00242 2.06969 R45 2.07202 -0.00069 0.00000 -0.00190 -0.00190 2.07012 R46 2.05415 0.00244 0.00000 0.00657 0.00657 2.06071 R47 2.06691 -0.00073 0.00000 -0.00201 -0.00201 2.06489 R48 2.07292 -0.00168 0.00000 -0.00466 -0.00466 2.06827 R49 2.07146 0.00035 0.00000 0.00098 0.00098 2.07244 R50 3.41957 0.00827 0.00000 0.03384 0.03364 3.45321 R51 2.85434 0.00652 0.00000 0.02222 0.02195 2.87629 R52 2.07069 -0.00088 0.00000 -0.00245 -0.00245 2.06825 R53 2.06762 0.00079 0.00000 0.00218 0.00218 2.06979 R54 3.41180 0.00820 0.00000 0.03047 0.03026 3.44205 R55 2.06746 0.00050 0.00000 0.00138 0.00138 2.06884 R56 2.06982 -0.00060 0.00000 -0.00166 -0.00166 2.06816 A1 1.87860 -0.00152 0.00000 -0.00842 -0.00848 1.87012 A2 2.20094 -0.00164 0.00000 -0.00071 -0.00112 2.19982 A3 2.15255 0.00347 0.00000 0.01529 0.01556 2.16811 A4 1.80811 0.00108 0.00000 0.00389 0.00378 1.81189 A5 1.99167 -0.00356 0.00000 -0.03208 -0.03205 1.95962 A6 1.92734 -0.00007 0.00000 -0.00033 -0.00046 1.92688 A7 1.93170 0.00290 0.00000 0.02032 0.02027 1.95197 A8 1.92930 0.00033 0.00000 0.01637 0.01637 1.94567 A9 1.87603 -0.00055 0.00000 -0.00630 -0.00677 1.86926 A10 1.81694 -0.00246 0.00000 -0.00648 -0.00637 1.81057 A11 1.92165 0.00308 0.00000 0.02659 0.02656 1.94820 A12 1.97127 -0.00019 0.00000 -0.00943 -0.00978 1.96150 A13 1.93120 -0.00136 0.00000 -0.01443 -0.01442 1.91678 A14 1.98092 0.00007 0.00000 -0.01497 -0.01521 1.96571 A15 1.84364 0.00094 0.00000 0.01908 0.01899 1.86263 A16 1.79174 0.00081 0.00000 -0.00206 -0.00235 1.78939 A17 1.94131 0.00085 0.00000 -0.00323 -0.00346 1.93785 A18 1.91923 0.00119 0.00000 0.02831 0.02807 1.94730 A19 2.01794 -0.00453 0.00000 -0.03669 -0.03691 1.98103 A20 1.91490 0.00232 0.00000 0.02183 0.02154 1.93643 A21 1.87738 -0.00034 0.00000 -0.00446 -0.00436 1.87302 A22 1.66427 0.00265 0.00000 0.01233 0.01254 1.67681 A23 2.08191 -0.00605 0.00000 -0.04594 -0.04595 2.03596 A24 1.93131 0.00246 0.00000 0.02721 0.02754 1.95885 A25 1.97163 0.00155 0.00000 0.01470 0.01480 1.98643 A26 1.97496 -0.00536 0.00000 -0.03768 -0.03761 1.93735 A27 1.84188 0.00390 0.00000 0.02388 0.02412 1.86600 A28 2.08024 -0.00156 0.00000 -0.02556 -0.02404 2.05621 A29 1.93468 -0.00013 0.00000 -0.00318 -0.00378 1.93091 A30 1.85806 -0.00197 0.00000 -0.01120 -0.01190 1.84616 A31 1.94869 0.00017 0.00000 0.00156 0.00051 1.94920 A32 1.80903 0.00121 0.00000 0.00649 0.00578 1.81481 A33 1.80451 0.00296 0.00000 0.04281 0.04300 1.84751 A34 2.16713 -0.00107 0.00000 0.00322 0.00237 2.16949 A35 2.09592 -0.00318 0.00000 -0.02122 -0.02094 2.07498 A36 2.01109 0.00437 0.00000 0.02076 0.02110 2.03220 A37 2.03321 -0.00403 0.00000 -0.02891 -0.02872 2.00448 A38 1.86167 0.00745 0.00000 0.06797 0.06751 1.92918 A39 1.90348 0.00292 0.00000 0.00965 0.00759 1.91108 A40 1.88937 -0.00393 0.00000 -0.02137 -0.02096 1.86841 A41 1.94871 -0.00330 0.00000 -0.04233 -0.04321 1.90550 A42 1.81217 0.00198 0.00000 0.02648 0.02526 1.83743 A43 2.14375 0.00656 0.00000 0.02570 0.02532 2.16907 A44 2.05763 0.00059 0.00000 -0.00053 -0.00096 2.05667 A45 2.07654 -0.00731 0.00000 -0.03004 -0.03035 2.04620 A46 1.94149 -0.00717 0.00000 -0.03849 -0.03983 1.90167 A47 2.06950 0.00080 0.00000 -0.02125 -0.02124 2.04826 A48 1.79835 0.00337 0.00000 0.04469 0.04519 1.84354 A49 2.03008 0.00445 0.00000 0.00883 0.00742 2.03750 A50 1.80223 0.00131 0.00000 0.02004 0.02056 1.82279 A51 1.77215 -0.00185 0.00000 0.00781 0.00762 1.77976 A52 1.96485 -0.00050 0.00000 -0.00786 -0.00723 1.95762 A53 2.01175 -0.00341 0.00000 -0.03566 -0.03577 1.97598 A54 1.89773 -0.00429 0.00000 -0.03127 -0.03150 1.86624 A55 1.87920 0.00149 0.00000 0.01851 0.01759 1.89679 A56 1.83851 0.00463 0.00000 0.04922 0.04865 1.88717 A57 1.86127 0.00301 0.00000 0.01611 0.01492 1.87619 A58 1.96325 -0.00014 0.00000 -0.00188 -0.00176 1.96149 A59 1.92054 -0.00221 0.00000 -0.02256 -0.02276 1.89778 A60 1.95001 -0.00402 0.00000 -0.03787 -0.03774 1.91227 A61 1.87794 0.00159 0.00000 0.01870 0.01857 1.89651 A62 1.90034 0.00393 0.00000 0.03326 0.03303 1.93337 A63 1.84675 0.00115 0.00000 0.01360 0.01242 1.85917 A64 1.92090 -0.00300 0.00000 -0.00918 -0.00959 1.91131 A65 1.94878 0.00044 0.00000 -0.01119 -0.01115 1.93763 A66 1.90142 0.00083 0.00000 0.00906 0.00909 1.91050 A67 1.94232 0.00023 0.00000 -0.00789 -0.00814 1.93418 A68 1.89916 0.00137 0.00000 0.00884 0.00911 1.90827 A69 1.84896 0.00034 0.00000 0.01216 0.01218 1.86114 A70 2.02529 -0.00039 0.00000 -0.00211 -0.00188 2.02341 A71 1.86075 0.00262 0.00000 0.02857 0.02845 1.88919 A72 1.89379 0.00316 0.00000 0.02276 0.02254 1.91632 A73 1.91490 -0.00250 0.00000 -0.02600 -0.02599 1.88890 A74 1.91842 -0.00315 0.00000 -0.02699 -0.02716 1.89126 A75 1.84115 0.00055 0.00000 0.00640 0.00543 1.84659 A76 1.99410 0.00264 0.00000 -0.00757 -0.00711 1.98699 A77 1.83999 -0.00438 0.00000 -0.02700 -0.02819 1.81180 A78 1.97014 0.00071 0.00000 0.01261 0.01275 1.98289 A79 1.95971 -0.00089 0.00000 -0.00774 -0.00783 1.95188 A80 1.90210 -0.00363 0.00000 -0.01512 -0.01547 1.88663 A81 1.78695 0.00591 0.00000 0.05091 0.05120 1.83815 A82 1.94996 -0.00178 0.00000 -0.01161 -0.01174 1.93822 A83 1.98040 -0.00040 0.00000 -0.00024 -0.00022 1.98018 A84 1.93933 -0.00470 0.00000 -0.02638 -0.02650 1.91283 A85 1.88135 0.00133 0.00000 0.00783 0.00784 1.88919 A86 1.85793 0.00281 0.00000 0.01180 0.01154 1.86947 A87 1.84776 0.00333 0.00000 0.02173 0.02175 1.86951 A88 1.92776 -0.00271 0.00000 -0.01546 -0.01551 1.91225 A89 1.93744 0.00028 0.00000 0.00086 0.00085 1.93828 A90 1.99256 -0.00217 0.00000 -0.01094 -0.01096 1.98159 A91 1.87602 0.00091 0.00000 0.00286 0.00283 1.87885 A92 1.85797 0.00291 0.00000 0.01755 0.01749 1.87546 A93 1.86650 0.00114 0.00000 0.00705 0.00705 1.87355 A94 1.99341 -0.00194 0.00000 -0.00991 -0.00996 1.98345 A95 1.92978 -0.00348 0.00000 -0.02075 -0.02080 1.90898 A96 1.93030 0.00132 0.00000 0.00788 0.00790 1.93821 A97 1.85391 0.00286 0.00000 0.01500 0.01487 1.86879 A98 1.87064 0.00068 0.00000 0.00629 0.00631 1.87695 A99 1.88067 0.00085 0.00000 0.00302 0.00304 1.88371 A100 1.72040 -0.00290 0.00000 -0.01373 -0.01316 1.70723 A101 1.88829 0.00136 0.00000 0.00516 0.00494 1.89323 A102 1.90513 0.00168 0.00000 0.01526 0.01530 1.92042 A103 1.91212 -0.00287 0.00000 -0.02376 -0.02357 1.88855 A104 1.94730 -0.00417 0.00000 -0.02252 -0.02237 1.92493 A105 1.93474 0.00273 0.00000 0.01474 0.01479 1.94953 A106 1.87607 0.00121 0.00000 0.01076 0.01085 1.88692 A107 1.86089 0.00089 0.00000 0.00718 0.00686 1.86775 A108 1.93689 0.00124 0.00000 0.01185 0.01185 1.94873 A109 1.95364 -0.00194 0.00000 -0.01631 -0.01610 1.93754 A110 1.91608 -0.00243 0.00000 -0.02356 -0.02334 1.89274 A111 1.91488 0.00120 0.00000 0.01119 0.01126 1.92613 A112 1.88162 0.00098 0.00000 0.00903 0.00907 1.89069 A113 1.69361 -0.00261 0.00000 -0.01760 -0.01710 1.67652 D1 0.41112 -0.00026 0.00000 0.00879 0.00885 0.41997 D2 2.51281 0.00207 0.00000 0.01879 0.01864 2.53145 D3 -1.65499 -0.00121 0.00000 -0.01234 -0.01223 -1.66722 D4 -2.39884 -0.00195 0.00000 -0.01334 -0.01318 -2.41202 D5 -0.29715 0.00038 0.00000 -0.00334 -0.00339 -0.30054 D6 1.81823 -0.00290 0.00000 -0.03447 -0.03426 1.78397 D7 -0.78674 0.00001 0.00000 -0.00844 -0.00870 -0.79544 D8 -2.88333 -0.00113 0.00000 -0.01519 -0.01545 -2.89878 D9 1.25918 -0.00395 0.00000 -0.03629 -0.03614 1.22304 D10 2.03456 0.00048 0.00000 0.00938 0.00905 2.04361 D11 -0.06203 -0.00065 0.00000 0.00262 0.00230 -0.05973 D12 -2.20271 -0.00347 0.00000 -0.01848 -0.01839 -2.22110 D13 0.09389 -0.00155 0.00000 -0.02530 -0.02521 0.06868 D14 3.08426 -0.00014 0.00000 -0.00078 -0.00100 3.08326 D15 -2.66721 -0.00241 0.00000 -0.04591 -0.04589 -2.71310 D16 0.32316 -0.00100 0.00000 -0.02139 -0.02168 0.30148 D17 0.16365 -0.00107 0.00000 -0.01253 -0.01262 0.15103 D18 -1.90684 0.00038 0.00000 -0.00497 -0.00500 -1.91184 D19 2.32017 -0.00275 0.00000 -0.04084 -0.04088 2.27928 D20 -1.97827 0.00098 0.00000 0.01261 0.01268 -1.96558 D21 2.23443 0.00244 0.00000 0.02018 0.02030 2.25473 D22 0.17825 -0.00070 0.00000 -0.01569 -0.01558 0.16267 D23 2.22839 -0.00039 0.00000 -0.00295 -0.00303 2.22536 D24 0.15791 0.00106 0.00000 0.00461 0.00459 0.16250 D25 -1.89827 -0.00208 0.00000 -0.03126 -0.03130 -1.92957 D26 -0.66070 0.00152 0.00000 0.01199 0.01205 -0.64866 D27 1.50771 -0.00296 0.00000 -0.03503 -0.03507 1.47263 D28 -2.69765 -0.00208 0.00000 -0.02432 -0.02437 -2.72202 D29 1.40323 0.00310 0.00000 0.03253 0.03260 1.43583 D30 -2.71155 -0.00138 0.00000 -0.01448 -0.01452 -2.72607 D31 -0.63372 -0.00050 0.00000 -0.00378 -0.00382 -0.63754 D32 -2.81094 0.00340 0.00000 0.03684 0.03684 -2.77410 D33 -0.64253 -0.00108 0.00000 -0.01018 -0.01028 -0.65281 D34 1.43530 -0.00020 0.00000 0.00053 0.00043 1.43572 D35 0.86767 0.00073 0.00000 0.00288 0.00287 0.87055 D36 3.04902 -0.00411 0.00000 -0.03725 -0.03719 3.01183 D37 -1.14258 -0.00178 0.00000 -0.02275 -0.02270 -1.16528 D38 -1.24914 0.00163 0.00000 0.02865 0.02819 -1.22095 D39 0.93221 -0.00321 0.00000 -0.01147 -0.01187 0.92034 D40 3.02380 -0.00088 0.00000 0.00303 0.00261 3.02641 D41 2.90772 0.00352 0.00000 0.04376 0.04381 2.95153 D42 -1.19412 -0.00133 0.00000 0.00364 0.00375 -1.19037 D43 0.89747 0.00100 0.00000 0.01814 0.01824 0.91570 D44 -0.63305 0.00010 0.00000 -0.00852 -0.00882 -0.64187 D45 -2.93134 0.00157 0.00000 0.01829 0.01774 -2.91360 D46 1.40105 -0.00079 0.00000 -0.02433 -0.02442 1.37663 D47 1.40117 -0.00128 0.00000 -0.03828 -0.03817 1.36300 D48 -0.89712 0.00018 0.00000 -0.01146 -0.01161 -0.90873 D49 -2.84792 -0.00218 0.00000 -0.05408 -0.05377 -2.90169 D50 -2.73574 -0.00164 0.00000 -0.03850 -0.03845 -2.77419 D51 1.24915 -0.00018 0.00000 -0.01168 -0.01189 1.23726 D52 -0.70164 -0.00253 0.00000 -0.05431 -0.05405 -0.75569 D53 3.07015 -0.00033 0.00000 -0.00643 -0.00636 3.06379 D54 -1.13386 -0.00077 0.00000 -0.01232 -0.01225 -1.14611 D55 0.97729 -0.00061 0.00000 -0.01028 -0.01024 0.96705 D56 1.13762 -0.00100 0.00000 -0.00337 -0.00318 1.13444 D57 -3.06639 -0.00144 0.00000 -0.00927 -0.00907 -3.07546 D58 -0.95524 -0.00128 0.00000 -0.00723 -0.00706 -0.96231 D59 -1.02885 0.00201 0.00000 0.01792 0.01769 -1.01117 D60 1.05032 0.00157 0.00000 0.01203 0.01179 1.06212 D61 -3.12171 0.00173 0.00000 0.01407 0.01380 -3.10791 D62 -0.79519 -0.00143 0.00000 -0.00795 -0.00758 -0.80277 D63 1.29449 -0.00160 0.00000 -0.01054 -0.01010 1.28439 D64 -2.90699 -0.00194 0.00000 -0.01504 -0.01464 -2.92163 D65 1.04873 0.00038 0.00000 0.00256 0.00245 1.05118 D66 3.13840 0.00020 0.00000 -0.00003 -0.00007 3.13834 D67 -1.06308 -0.00013 0.00000 -0.00453 -0.00460 -1.06768 D68 -3.07008 0.00172 0.00000 0.01428 0.01391 -3.05617 D69 -0.98041 0.00154 0.00000 0.01169 0.01139 -0.96901 D70 1.10130 0.00121 0.00000 0.00719 0.00686 1.10816 D71 -2.03812 -0.00256 0.00000 -0.06364 -0.06446 -2.10258 D72 1.21476 -0.00037 0.00000 -0.01034 -0.01031 1.20445 D73 0.25401 -0.00417 0.00000 -0.09287 -0.09332 0.16069 D74 -2.77629 -0.00198 0.00000 -0.03957 -0.03917 -2.81546 D75 2.18539 -0.00007 0.00000 -0.03961 -0.04026 2.14513 D76 -0.84492 0.00212 0.00000 0.01369 0.01390 -0.83102 D77 1.68356 0.00015 0.00000 0.00991 0.00999 1.69356 D78 -2.48836 -0.00187 0.00000 0.01527 0.01467 -2.47370 D79 -0.54132 0.00540 0.00000 0.08353 0.08412 -0.45719 D80 -1.31343 -0.00063 0.00000 -0.01031 -0.01042 -1.32385 D81 0.79782 -0.00265 0.00000 -0.00494 -0.00574 0.79208 D82 2.74487 0.00462 0.00000 0.06331 0.06371 2.80858 D83 -2.76800 0.00325 0.00000 0.09455 0.09323 -2.67477 D84 -0.34422 0.00250 0.00000 0.03445 0.03456 -0.30966 D85 1.59470 0.00286 0.00000 0.06437 0.06409 1.65879 D86 1.41870 -0.00075 0.00000 0.04178 0.04091 1.45961 D87 -2.44071 -0.00149 0.00000 -0.01833 -0.01776 -2.45847 D88 -0.50179 -0.00114 0.00000 0.01159 0.01176 -0.49002 D89 -0.56553 0.00091 0.00000 0.04494 0.04449 -0.52104 D90 1.85825 0.00016 0.00000 -0.01517 -0.01419 1.84407 D91 -2.48601 0.00052 0.00000 0.01476 0.01534 -2.47067 D92 2.14629 0.00277 0.00000 0.09127 0.09142 2.23771 D93 -1.97685 0.00013 0.00000 0.05706 0.05769 -1.91916 D94 -0.04002 0.00497 0.00000 0.10773 0.10790 0.06788 D95 -1.10774 0.00105 0.00000 0.03927 0.03933 -1.06841 D96 1.05230 -0.00159 0.00000 0.00505 0.00560 1.05790 D97 2.98914 0.00325 0.00000 0.05572 0.05581 3.04495 D98 3.12043 -0.00206 0.00000 -0.03129 -0.03064 3.08979 D99 0.95556 -0.00089 0.00000 -0.02083 -0.02011 0.93545 D100 -1.13245 0.00064 0.00000 0.00493 0.00496 -1.12749 D101 0.67909 0.00015 0.00000 0.04015 0.04023 0.71932 D102 -1.48578 0.00132 0.00000 0.05061 0.05076 -1.43502 D103 2.70939 0.00285 0.00000 0.07637 0.07583 2.78522 D104 -1.24477 -0.00037 0.00000 0.01467 0.01473 -1.23005 D105 2.87354 0.00080 0.00000 0.02513 0.02526 2.89880 D106 0.78553 0.00234 0.00000 0.05089 0.05032 0.83586 D107 -0.85747 0.00030 0.00000 -0.00775 -0.00788 -0.86535 D108 -2.95172 0.00483 0.00000 0.03928 0.03957 -2.91215 D109 1.36430 0.00029 0.00000 -0.00922 -0.00892 1.35538 D110 1.53098 -0.00518 0.00000 -0.09040 -0.09099 1.43999 D111 -0.56327 -0.00065 0.00000 -0.04337 -0.04353 -0.60681 D112 -2.53044 -0.00518 0.00000 -0.09186 -0.09202 -2.62247 D113 -2.81087 -0.00292 0.00000 -0.05818 -0.05845 -2.86933 D114 1.37806 0.00161 0.00000 -0.01115 -0.01100 1.36706 D115 -0.58911 -0.00292 0.00000 -0.05965 -0.05949 -0.64860 D116 -0.93545 0.00042 0.00000 -0.01350 -0.01354 -0.94899 D117 1.15812 0.00084 0.00000 -0.00655 -0.00680 1.15132 D118 -3.07903 -0.00162 0.00000 -0.02734 -0.02728 -3.10631 D119 1.30101 -0.00324 0.00000 -0.05144 -0.05185 1.24916 D120 -2.88861 -0.00282 0.00000 -0.04450 -0.04511 -2.93372 D121 -0.84257 -0.00528 0.00000 -0.06528 -0.06559 -0.90816 D122 -3.00087 0.00299 0.00000 -0.00203 -0.00160 -3.00247 D123 -0.90730 0.00341 0.00000 0.00491 0.00514 -0.90216 D124 1.13873 0.00095 0.00000 -0.01588 -0.01534 1.12339 D125 -2.03435 0.00202 0.00000 0.02027 0.02037 -2.01399 D126 2.03963 0.00401 0.00000 0.04214 0.04213 2.08176 D127 0.07363 -0.00339 0.00000 -0.03022 -0.03047 0.04316 D128 2.52849 -0.00203 0.00000 -0.02583 -0.02581 2.50268 D129 -1.64476 -0.00226 0.00000 -0.02390 -0.02446 -1.66922 D130 0.34905 0.00282 0.00000 0.02626 0.02661 0.37566 D131 1.07978 -0.00063 0.00000 -0.01002 -0.01023 1.06954 D132 -1.08640 0.00094 0.00000 0.01476 0.01459 -1.07181 D133 -3.12246 -0.00025 0.00000 0.00082 0.00065 -3.12180 D134 -1.03828 0.00113 0.00000 0.00665 0.00678 -1.03150 D135 3.07872 0.00270 0.00000 0.03144 0.03161 3.11033 D136 1.04267 0.00151 0.00000 0.01749 0.01767 1.06034 D137 -3.03217 -0.00301 0.00000 -0.03564 -0.03597 -3.06814 D138 1.08483 -0.00144 0.00000 -0.01085 -0.01114 1.07369 D139 -0.95122 -0.00263 0.00000 -0.02480 -0.02508 -0.97630 D140 -0.98033 -0.00011 0.00000 0.00457 0.00432 -0.97601 D141 1.15806 -0.00160 0.00000 -0.00856 -0.00882 1.14924 D142 3.13359 0.00180 0.00000 0.02353 0.02362 -3.12598 D143 1.18959 -0.00154 0.00000 -0.02202 -0.02220 1.16739 D144 -2.95520 -0.00304 0.00000 -0.03516 -0.03533 -2.99054 D145 -0.97968 0.00036 0.00000 -0.00307 -0.00289 -0.98257 D146 -3.06266 -0.00017 0.00000 -0.00641 -0.00656 -3.06922 D147 -0.92427 -0.00166 0.00000 -0.01954 -0.01970 -0.94397 D148 1.05126 0.00174 0.00000 0.01255 0.01274 1.06400 D149 -1.46193 0.00089 0.00000 0.05417 0.05371 -1.40822 D150 0.71972 0.00059 0.00000 0.02117 0.02159 0.74132 D151 2.75716 -0.00071 0.00000 0.02894 0.02922 2.78638 D152 2.71164 -0.00033 0.00000 0.03834 0.03792 2.74956 D153 -1.38989 -0.00064 0.00000 0.00533 0.00580 -1.38409 D154 0.64755 -0.00193 0.00000 0.01310 0.01343 0.66098 D155 0.69457 0.00224 0.00000 0.06091 0.06024 0.75481 D156 2.87623 0.00194 0.00000 0.02791 0.02812 2.90435 D157 -1.36952 0.00064 0.00000 0.03568 0.03575 -1.33377 D158 -0.97367 0.00029 0.00000 -0.02266 -0.02242 -0.99608 D159 1.15762 0.00039 0.00000 -0.02136 -0.02118 1.13644 D160 -3.04588 0.00105 0.00000 -0.01234 -0.01224 -3.05812 D161 3.07422 -0.00083 0.00000 -0.01009 -0.01022 3.06401 D162 -1.07768 -0.00073 0.00000 -0.00879 -0.00898 -1.08666 D163 1.00201 -0.00007 0.00000 0.00023 -0.00004 1.00197 D164 0.99583 -0.00125 0.00000 -0.02078 -0.02069 0.97514 D165 3.12711 -0.00115 0.00000 -0.01947 -0.01945 3.10766 D166 -1.07639 -0.00049 0.00000 -0.01046 -0.01051 -1.08690 D167 -0.58635 0.00255 0.00000 0.02297 0.02282 -0.56353 D168 1.53581 -0.00068 0.00000 0.00787 0.00778 1.54358 D169 -2.69741 0.00011 0.00000 0.01604 0.01593 -2.68148 D170 0.89177 0.00068 0.00000 0.00285 0.00266 0.89443 D171 2.97779 -0.00101 0.00000 -0.01461 -0.01475 2.96304 D172 -1.20232 -0.00023 0.00000 -0.00600 -0.00609 -1.20840 D173 -1.20417 0.00026 0.00000 -0.00564 -0.00572 -1.20989 D174 0.88185 -0.00144 0.00000 -0.02310 -0.02313 0.85872 D175 2.98493 -0.00066 0.00000 -0.01449 -0.01447 2.97046 D176 2.98872 -0.00034 0.00000 -0.01419 -0.01429 2.97443 D177 -1.20844 -0.00204 0.00000 -0.03166 -0.03170 -1.24015 D178 0.89463 -0.00126 0.00000 -0.02305 -0.02304 0.87159 D179 -0.75813 -0.00125 0.00000 -0.01461 -0.01490 -0.77303 D180 -2.85759 -0.00192 0.00000 -0.01996 -0.02009 -2.87769 D181 1.36080 -0.00237 0.00000 -0.02357 -0.02374 1.33706 Item Value Threshold Converged? Maximum Force 0.022028 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.399957 0.001800 NO RMS Displacement 0.097690 0.001200 NO Predicted change in Energy=-1.246437D-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 -2.100522 -1.136068 0.540248 2 6 0 -1.743052 -1.727854 -0.816990 3 6 0 -2.697002 -0.995988 -1.804222 4 6 0 -3.348863 0.102534 -0.937627 5 6 0 -3.529387 -0.615435 0.441232 6 6 0 -2.443544 1.368170 -0.865243 7 6 0 -1.234610 -0.781439 1.497622 8 6 0 0.258690 -0.834980 1.350080 9 6 0 -0.915853 1.158263 -0.807366 10 6 0 0.929168 0.521810 0.959299 11 6 0 2.261872 0.228799 0.198434 12 6 0 2.949359 1.518382 -0.286797 13 6 0 2.022727 2.388516 -1.131831 14 6 0 0.819980 2.813254 -0.295663 15 6 0 -0.009799 1.652559 0.349388 16 6 0 -0.790898 2.306058 1.511317 17 6 0 -4.002007 0.312682 1.564703 18 6 0 -4.565142 -1.762239 0.338490 19 8 0 -0.360112 0.724122 -1.808102 20 16 0 2.039097 -0.922637 -1.268566 21 6 0 3.040319 -2.317786 -0.643780 22 6 0 4.169831 -1.757183 0.208639 23 16 0 3.413158 -0.625179 1.418478 24 1 0 -0.694954 -1.570240 -1.073624 25 1 0 -1.916374 -2.810863 -0.819519 26 1 0 -3.468250 -1.668440 -2.193178 27 1 0 -2.168993 -0.590565 -2.668665 28 1 0 -4.317924 0.416943 -1.346249 29 1 0 -2.787294 2.041748 -0.080875 30 1 0 -2.602047 1.902756 -1.810134 31 1 0 -1.615287 -0.317551 2.404908 32 1 0 0.725648 -1.166867 2.284397 33 1 0 0.524909 -1.592885 0.610276 34 1 0 1.249067 0.977645 1.906734 35 1 0 3.272685 2.096821 0.589103 36 1 0 3.856157 1.263103 -0.843098 37 1 0 1.701586 1.858749 -2.034399 38 1 0 2.565318 3.281554 -1.467918 39 1 0 1.175290 3.469054 0.508626 40 1 0 0.142574 3.425989 -0.903484 41 1 0 -1.395400 3.145733 1.155332 42 1 0 -1.446122 1.612999 2.037080 43 1 0 -0.086756 2.705622 2.248200 44 1 0 -5.009172 0.678809 1.338644 45 1 0 -4.048890 -0.219328 2.521152 46 1 0 -3.361850 1.183747 1.708218 47 1 0 -4.288915 -2.539294 -0.378354 48 1 0 -4.668010 -2.247127 1.314290 49 1 0 -5.550173 -1.378437 0.046711 50 1 0 2.415005 -2.991576 -0.049765 51 1 0 3.421921 -2.877558 -1.504414 52 1 0 4.694350 -2.547774 0.754898 53 1 0 4.899111 -1.223026 -0.408277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4233598 0.1792083 0.1633510 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2580.5640868516 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2580.4816447362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.016640 -0.003377 -0.000081 Ang= 1.95 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2697 946. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2826 382. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -1651.87981210 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.000707163 0.000819052 -0.001107712 2 6 0.000826072 -0.001165390 0.001715539 3 6 0.001614901 -0.005205882 0.000707904 4 6 0.001247199 -0.002757245 0.000784830 5 6 -0.001010087 0.000453555 0.001221976 6 6 -0.002537271 0.000082632 -0.006675823 7 6 0.002271507 0.000432348 0.000693035 8 6 -0.004108595 0.001154216 0.009782819 9 6 0.000172897 0.000474055 -0.000595722 10 6 -0.000349498 0.002604184 -0.001042367 11 6 -0.000662923 0.002667280 -0.003315089 12 6 0.001207589 -0.000000126 -0.002951164 13 6 0.000694460 -0.001259633 -0.001589749 14 6 0.000238200 0.000047188 -0.003214090 15 6 -0.002479115 -0.000881600 0.002047759 16 6 -0.000480474 0.000839208 0.000535439 17 6 -0.000674719 0.001025643 -0.000127336 18 6 0.000897047 -0.000846801 0.001230709 19 8 -0.000221721 -0.001385619 0.001116853 20 16 0.003888133 -0.002844058 -0.002339327 21 6 0.002079450 0.001087390 0.003035341 22 6 0.004785414 -0.000897707 -0.000725031 23 16 -0.000652597 -0.000167145 -0.000769079 24 1 -0.000792452 -0.001475993 0.001100606 25 1 -0.000295523 -0.000139413 0.000268734 26 1 0.000012900 0.001081410 0.000281391 27 1 -0.000303816 0.002060927 -0.000007776 28 1 -0.000667326 0.001419553 0.000180344 29 1 0.000272455 0.000270143 0.001675145 30 1 0.001705586 0.000698928 -0.000018991 31 1 0.000451375 -0.001059190 0.000626577 32 1 -0.001577952 -0.001222117 -0.000471060 33 1 -0.002188937 0.000044432 -0.001922713 34 1 0.001445064 0.000056886 -0.002698710 35 1 -0.000810448 -0.000275811 0.001581413 36 1 0.000361204 0.000105548 0.001487509 37 1 -0.000348626 0.001338629 0.001083716 38 1 -0.000437081 0.000515689 0.000678949 39 1 0.000184846 0.000765366 0.001382759 40 1 -0.001208763 0.000733150 0.000411782 41 1 -0.000029714 0.000149653 -0.000422184 42 1 0.000665009 -0.000441246 -0.002428232 43 1 0.000427623 -0.000114032 -0.000421910 44 1 -0.000374612 0.000172682 0.000352258 45 1 0.000155749 -0.000479282 0.000137216 46 1 0.000315794 -0.000757856 0.000791283 47 1 -0.000265037 0.000810128 -0.000621829 48 1 -0.000458724 -0.000061374 0.000263148 49 1 0.000101892 0.000867014 -0.000603402 50 1 -0.000203231 0.000230651 -0.000008377 51 1 -0.000455743 0.000062412 -0.001607767 52 1 -0.001374382 0.000642433 0.000411186 53 1 -0.000345836 -0.000274866 0.000099220 ------------------------------------------------------------------- Cartesian Forces: Max 0.009782819 RMS 0.001655378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010238432 RMS 0.001408367 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.92D-03 DEPred=-1.25D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 5.0454D-01 1.5143D+00 Trust test= 7.15D-01 RLast= 5.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00255 0.00277 0.00331 Eigenvalues --- 0.00340 0.00391 0.00450 0.00492 0.00728 Eigenvalues --- 0.00914 0.00965 0.01259 0.01387 0.01622 Eigenvalues --- 0.01738 0.02083 0.02233 0.02690 0.03050 Eigenvalues --- 0.03217 0.03669 0.03927 0.04028 0.04046 Eigenvalues --- 0.04119 0.04216 0.04403 0.04430 0.04667 Eigenvalues --- 0.04738 0.04842 0.04858 0.04952 0.04964 Eigenvalues --- 0.05028 0.05137 0.05156 0.05194 0.05303 Eigenvalues --- 0.05450 0.05563 0.05571 0.05579 0.05621 Eigenvalues --- 0.05754 0.05883 0.05889 0.06054 0.06331 Eigenvalues --- 0.06449 0.06883 0.06902 0.07461 0.07712 Eigenvalues --- 0.07756 0.07919 0.08031 0.08147 0.08446 Eigenvalues --- 0.08836 0.09236 0.09296 0.09627 0.09736 Eigenvalues --- 0.09899 0.10140 0.10345 0.10458 0.10848 Eigenvalues --- 0.10926 0.11038 0.11199 0.12006 0.12444 Eigenvalues --- 0.12898 0.13687 0.14334 0.15347 0.15736 Eigenvalues --- 0.15947 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.17024 Eigenvalues --- 0.18187 0.18604 0.19106 0.20288 0.20551 Eigenvalues --- 0.21064 0.21844 0.21939 0.23446 0.24300 Eigenvalues --- 0.24536 0.24689 0.24917 0.25339 0.25396 Eigenvalues --- 0.25481 0.26081 0.26686 0.26992 0.27262 Eigenvalues --- 0.27572 0.27768 0.28019 0.28713 0.28900 Eigenvalues --- 0.29043 0.29294 0.29639 0.29909 0.30917 Eigenvalues --- 0.32181 0.33266 0.33603 0.33710 0.33762 Eigenvalues --- 0.33796 0.33822 0.33858 0.33960 0.33971 Eigenvalues --- 0.34017 0.34028 0.34047 0.34073 0.34075 Eigenvalues --- 0.34114 0.34133 0.34155 0.34204 0.34207 Eigenvalues --- 0.34340 0.34349 0.34369 0.34382 0.34432 Eigenvalues --- 0.34687 0.34881 0.34981 0.35179 0.35241 Eigenvalues --- 0.35914 0.53768 0.87327 RFO step: Lambda=-4.46404007D-03 EMin= 2.29982619D-03 Quartic linear search produced a step of -0.10492. Iteration 1 RMS(Cart)= 0.08705633 RMS(Int)= 0.00179876 Iteration 2 RMS(Cart)= 0.00311310 RMS(Int)= 0.00009589 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00009586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87840 0.00153 0.00044 0.00228 0.00275 2.88115 R2 2.87991 0.00023 -0.00090 0.00145 0.00051 2.88042 R3 2.52978 0.00161 0.00114 0.00038 0.00163 2.53141 R4 2.93989 -0.00043 -0.00446 0.01648 0.01208 2.95197 R5 2.06077 -0.00173 -0.00012 -0.00397 -0.00409 2.05667 R6 2.07264 0.00017 -0.00030 0.00129 0.00099 2.07363 R7 2.91696 0.00174 -0.00102 0.01154 0.01050 2.92745 R8 2.06863 -0.00077 0.00041 -0.00314 -0.00273 2.06590 R9 2.06181 -0.00065 0.00054 -0.00318 -0.00264 2.05917 R10 2.95748 0.00321 -0.00028 0.01150 0.01126 2.96874 R11 2.94378 0.00584 0.00267 0.01272 0.01531 2.95908 R12 2.07432 -0.00055 -0.00004 -0.00128 -0.00132 2.07299 R13 2.89502 0.00037 0.00099 -0.00173 -0.00074 2.89428 R14 2.92664 -0.00031 -0.00002 -0.00093 -0.00095 2.92569 R15 2.91609 0.00130 0.00155 -0.00302 -0.00153 2.91456 R16 2.05894 -0.00017 -0.00019 0.00013 -0.00006 2.05887 R17 2.07330 -0.00047 0.00068 -0.00316 -0.00248 2.07082 R18 2.83747 -0.00016 -0.00101 0.00421 0.00327 2.84074 R19 2.05562 -0.00088 -0.00021 -0.00159 -0.00180 2.05382 R20 2.95374 0.01024 0.00318 0.02364 0.02688 2.98062 R21 2.07108 -0.00152 0.00052 -0.00541 -0.00489 2.06619 R22 2.06370 -0.00206 -0.00010 -0.00488 -0.00498 2.05872 R23 2.92959 0.00262 0.00209 0.00048 0.00245 2.93204 R24 2.31351 0.00023 0.00256 -0.00706 -0.00450 2.30901 R25 2.95237 0.00920 0.00344 0.02123 0.02466 2.97703 R26 3.00713 0.00343 0.00303 -0.00048 0.00252 3.00965 R27 2.07677 -0.00039 0.00092 -0.00365 -0.00273 2.07404 R28 2.90988 -0.00010 -0.00046 0.00006 -0.00041 2.90947 R29 3.54923 0.00456 -0.00433 0.02976 0.02534 3.57457 R30 3.55713 0.00022 -0.00250 0.00606 0.00352 3.56065 R31 2.88446 -0.00017 -0.00139 0.00340 0.00200 2.88646 R32 2.07555 -0.00018 0.00028 -0.00125 -0.00097 2.07457 R33 2.06743 -0.00009 0.00092 -0.00286 -0.00194 2.06549 R34 2.88218 -0.00034 -0.00141 0.00327 0.00187 2.88405 R35 2.06872 -0.00131 -0.00022 -0.00269 -0.00291 2.06581 R36 2.07429 -0.00056 -0.00013 -0.00104 -0.00118 2.07312 R37 2.95900 0.00137 -0.00002 0.00556 0.00555 2.96454 R38 2.07285 0.00036 0.00047 -0.00042 0.00005 2.07290 R39 2.07334 -0.00001 0.00031 -0.00094 -0.00062 2.07272 R40 2.91977 -0.00076 0.00112 -0.00562 -0.00450 2.91527 R41 2.06768 0.00024 0.00036 -0.00045 -0.00008 2.06759 R42 2.05805 -0.00242 -0.00112 -0.00268 -0.00380 2.05424 R43 2.06877 -0.00002 0.00054 -0.00159 -0.00105 2.06772 R44 2.06969 0.00016 0.00025 -0.00032 -0.00006 2.06963 R45 2.07012 -0.00015 0.00020 -0.00096 -0.00076 2.06936 R46 2.06071 -0.00109 -0.00069 -0.00073 -0.00141 2.05930 R47 2.06489 -0.00079 0.00021 -0.00261 -0.00239 2.06250 R48 2.06827 0.00027 0.00049 -0.00072 -0.00023 2.06803 R49 2.07244 -0.00049 -0.00010 -0.00096 -0.00106 2.07138 R50 3.45321 0.00256 -0.00353 0.02051 0.01699 3.47020 R51 2.87629 -0.00038 -0.00230 0.00650 0.00428 2.88057 R52 2.06825 0.00004 0.00026 -0.00063 -0.00037 2.06787 R53 2.06979 -0.00030 -0.00023 -0.00010 -0.00032 2.06947 R54 3.44205 0.00208 -0.00317 0.01593 0.01281 3.45486 R55 2.06884 -0.00018 -0.00014 -0.00003 -0.00017 2.06867 R56 2.06816 -0.00027 0.00017 -0.00120 -0.00102 2.06714 A1 1.87012 -0.00053 0.00089 -0.01203 -0.01153 1.85859 A2 2.19982 0.00300 0.00012 0.02162 0.02198 2.22180 A3 2.16811 -0.00232 -0.00163 -0.00114 -0.00296 2.16515 A4 1.81189 0.00055 -0.00040 0.00095 0.00033 1.81222 A5 1.95962 0.00034 0.00336 -0.00648 -0.00309 1.95653 A6 1.92688 -0.00027 0.00005 0.00106 0.00122 1.92810 A7 1.95197 -0.00106 -0.00213 0.00209 0.00012 1.95209 A8 1.94567 0.00043 -0.00172 0.00610 0.00435 1.95003 A9 1.86926 0.00001 0.00071 -0.00343 -0.00271 1.86655 A10 1.81057 -0.00009 0.00067 -0.00071 -0.00030 1.81027 A11 1.94820 -0.00004 -0.00279 0.00353 0.00079 1.94899 A12 1.96150 -0.00050 0.00103 -0.00691 -0.00578 1.95571 A13 1.91678 0.00004 0.00151 -0.00620 -0.00465 1.91213 A14 1.96571 -0.00017 0.00160 -0.00727 -0.00557 1.96015 A15 1.86263 0.00072 -0.00199 0.01662 0.01461 1.87723 A16 1.78939 -0.00083 0.00025 -0.00506 -0.00485 1.78455 A17 1.93785 0.00207 0.00036 0.01657 0.01693 1.95478 A18 1.94730 -0.00027 -0.00294 0.01143 0.00860 1.95590 A19 1.98103 -0.00043 0.00387 -0.00443 -0.00057 1.98046 A20 1.93643 0.00027 -0.00226 -0.00262 -0.00487 1.93156 A21 1.87302 -0.00076 0.00046 -0.01441 -0.01405 1.85898 A22 1.67681 -0.00048 -0.00132 0.00040 -0.00103 1.67578 A23 2.03596 0.00000 0.00482 -0.01318 -0.00831 2.02765 A24 1.95885 0.00030 -0.00289 0.00593 0.00304 1.96188 A25 1.98643 0.00063 -0.00155 0.01411 0.01261 1.99903 A26 1.93735 0.00024 0.00395 -0.01244 -0.00847 1.92888 A27 1.86600 -0.00060 -0.00253 0.00433 0.00174 1.86775 A28 2.05621 0.00232 0.00252 -0.00134 0.00085 2.05706 A29 1.93091 -0.00173 0.00040 -0.01306 -0.01265 1.91826 A30 1.84616 0.00052 0.00125 0.00496 0.00637 1.85253 A31 1.94920 -0.00089 -0.00005 -0.00535 -0.00529 1.94391 A32 1.81481 -0.00117 -0.00061 -0.00513 -0.00568 1.80914 A33 1.84751 0.00104 -0.00451 0.02522 0.02071 1.86822 A34 2.16949 0.00325 -0.00025 0.02456 0.02452 2.19402 A35 2.07498 -0.00221 0.00220 -0.02220 -0.02009 2.05489 A36 2.03220 -0.00107 -0.00221 -0.00211 -0.00442 2.02778 A37 2.00448 0.00265 0.00301 -0.00286 0.00024 2.00472 A38 1.92918 -0.00110 -0.00708 0.01402 0.00692 1.93611 A39 1.91108 -0.00115 -0.00080 -0.00282 -0.00358 1.90750 A40 1.86841 -0.00032 0.00220 -0.00198 0.00012 1.86853 A41 1.90550 -0.00139 0.00453 -0.02421 -0.01967 1.88583 A42 1.83743 0.00123 -0.00265 0.01962 0.01713 1.85456 A43 2.16907 -0.00207 -0.00266 0.00832 0.00562 2.17469 A44 2.05667 -0.00063 0.00010 -0.00347 -0.00357 2.05310 A45 2.04620 0.00271 0.00318 -0.00071 0.00229 2.04848 A46 1.90167 0.00610 0.00418 0.03230 0.03654 1.93821 A47 2.04826 -0.00310 0.00223 -0.01795 -0.01583 2.03243 A48 1.84354 0.00015 -0.00474 0.02065 0.01602 1.85956 A49 2.03750 -0.00169 -0.00078 -0.00028 -0.00098 2.03652 A50 1.82279 -0.00246 -0.00216 -0.02515 -0.02766 1.79513 A51 1.77976 0.00053 -0.00080 -0.01324 -0.01417 1.76559 A52 1.95762 -0.00116 0.00076 -0.00949 -0.00883 1.94878 A53 1.97598 0.00467 0.00375 0.03148 0.03536 2.01134 A54 1.86624 0.00037 0.00330 -0.00397 -0.00066 1.86558 A55 1.89679 -0.00209 -0.00185 -0.00899 -0.01079 1.88600 A56 1.88717 -0.00051 -0.00510 -0.00288 -0.00802 1.87914 A57 1.87619 -0.00146 -0.00157 -0.00733 -0.00910 1.86709 A58 1.96149 0.00161 0.00018 0.00121 0.00138 1.96287 A59 1.89778 -0.00107 0.00239 -0.01857 -0.01619 1.88159 A60 1.91227 -0.00172 0.00396 -0.02084 -0.01691 1.89536 A61 1.89651 -0.00018 -0.00195 0.00681 0.00483 1.90134 A62 1.93337 0.00063 -0.00347 0.02141 0.01796 1.95133 A63 1.85917 0.00067 -0.00130 0.01000 0.00852 1.86769 A64 1.91131 -0.00061 0.00101 -0.00997 -0.00895 1.90236 A65 1.93763 -0.00017 0.00117 -0.00344 -0.00228 1.93535 A66 1.91050 0.00015 -0.00095 0.00082 -0.00016 1.91035 A67 1.93418 0.00064 0.00085 0.00171 0.00256 1.93674 A68 1.90827 -0.00042 -0.00096 -0.00108 -0.00208 1.90619 A69 1.86114 0.00042 -0.00128 0.01256 0.01128 1.87242 A70 2.02341 0.00225 0.00020 0.00736 0.00751 2.03092 A71 1.88919 -0.00068 -0.00298 -0.00008 -0.00304 1.88615 A72 1.91632 0.00051 -0.00236 0.02286 0.02045 1.93677 A73 1.88890 -0.00158 0.00273 -0.02501 -0.02234 1.86657 A74 1.89126 -0.00108 0.00285 -0.00788 -0.00525 1.88601 A75 1.84659 0.00041 -0.00057 0.00165 0.00107 1.84766 A76 1.98699 0.00018 0.00075 -0.00367 -0.00301 1.98398 A77 1.81180 0.00205 0.00296 0.01141 0.01450 1.82630 A78 1.98289 -0.00057 -0.00134 0.00523 0.00396 1.98684 A79 1.95188 -0.00043 0.00082 -0.00266 -0.00183 1.95005 A80 1.88663 0.00113 0.00162 -0.00041 0.00120 1.88783 A81 1.83815 -0.00263 -0.00537 -0.01028 -0.01573 1.82242 A82 1.93822 -0.00005 0.00123 -0.00503 -0.00380 1.93442 A83 1.98018 -0.00011 0.00002 0.00022 0.00025 1.98042 A84 1.91283 -0.00064 0.00278 -0.01127 -0.00849 1.90433 A85 1.88919 0.00004 -0.00082 0.00220 0.00138 1.89056 A86 1.86947 0.00010 -0.00121 0.00217 0.00095 1.87043 A87 1.86951 0.00069 -0.00228 0.01255 0.01028 1.87979 A88 1.91225 0.00067 0.00163 -0.00068 0.00095 1.91320 A89 1.93828 -0.00064 -0.00009 -0.00429 -0.00439 1.93390 A90 1.98159 -0.00038 0.00115 -0.00474 -0.00359 1.97800 A91 1.87885 -0.00019 -0.00030 -0.00149 -0.00179 1.87706 A92 1.87546 0.00009 -0.00183 0.00787 0.00605 1.88151 A93 1.87355 0.00047 -0.00074 0.00388 0.00313 1.87668 A94 1.98345 -0.00075 0.00105 -0.00659 -0.00555 1.97790 A95 1.90898 0.00071 0.00218 -0.00192 0.00027 1.90925 A96 1.93821 -0.00125 -0.00083 -0.00544 -0.00629 1.93192 A97 1.86879 0.00028 -0.00156 0.00816 0.00662 1.87541 A98 1.87695 0.00097 -0.00066 0.00599 0.00530 1.88225 A99 1.88371 0.00013 -0.00032 0.00066 0.00033 1.88404 A100 1.70723 0.00030 0.00138 0.00251 0.00332 1.71056 A101 1.89323 -0.00002 -0.00052 0.00448 0.00388 1.89711 A102 1.92042 -0.00026 -0.00160 0.00468 0.00307 1.92349 A103 1.88855 -0.00021 0.00247 -0.01563 -0.01309 1.87546 A104 1.92493 0.00036 0.00235 -0.00658 -0.00426 1.92066 A105 1.94953 -0.00048 -0.00155 0.00262 0.00112 1.95066 A106 1.88692 0.00059 -0.00114 0.01029 0.00914 1.89606 A107 1.86775 -0.00015 -0.00072 -0.00287 -0.00372 1.86403 A108 1.94873 0.00066 -0.00124 0.00654 0.00527 1.95400 A109 1.93754 -0.00030 0.00169 -0.00305 -0.00132 1.93622 A110 1.89274 -0.00040 0.00245 -0.01509 -0.01255 1.88019 A111 1.92613 -0.00021 -0.00118 0.00459 0.00341 1.92954 A112 1.89069 0.00039 -0.00095 0.00941 0.00843 1.89911 A113 1.67652 0.00172 0.00179 -0.00090 0.00042 1.67693 D1 0.41997 0.00114 -0.00093 0.04310 0.04206 0.46203 D2 2.53145 0.00040 -0.00196 0.04275 0.04076 2.57221 D3 -1.66722 0.00045 0.00128 0.03486 0.03614 -1.63108 D4 -2.41202 0.00118 0.00138 0.01635 0.01754 -2.39448 D5 -0.30054 0.00044 0.00036 0.01600 0.01625 -0.28429 D6 1.78397 0.00049 0.00360 0.00811 0.01163 1.79559 D7 -0.79544 -0.00116 0.00091 -0.03308 -0.03201 -0.82745 D8 -2.89878 -0.00160 0.00162 -0.04468 -0.04290 -2.94168 D9 1.22304 -0.00103 0.00379 -0.04501 -0.04111 1.18193 D10 2.04361 -0.00002 -0.00095 -0.00183 -0.00288 2.04072 D11 -0.05973 -0.00047 -0.00024 -0.01343 -0.01377 -0.07351 D12 -2.22110 0.00011 0.00193 -0.01375 -0.01198 -2.23308 D13 0.06868 0.00229 0.00264 0.03372 0.03639 0.10507 D14 3.08326 0.00190 0.00011 0.03583 0.03600 3.11926 D15 -2.71310 0.00180 0.00481 0.00337 0.00811 -2.70499 D16 0.30148 0.00142 0.00228 0.00547 0.00772 0.30920 D17 0.15103 -0.00005 0.00132 -0.03645 -0.03518 0.11585 D18 -1.91184 -0.00003 0.00052 -0.03044 -0.02990 -1.94174 D19 2.27928 -0.00058 0.00429 -0.04948 -0.04521 2.23408 D20 -1.96558 -0.00025 -0.00133 -0.03036 -0.03174 -1.99733 D21 2.25473 -0.00022 -0.00213 -0.02435 -0.02646 2.22828 D22 0.16267 -0.00078 0.00163 -0.04338 -0.04176 0.12090 D23 2.22536 0.00016 0.00032 -0.03161 -0.03137 2.19400 D24 0.16250 0.00019 -0.00048 -0.02560 -0.02608 0.13641 D25 -1.92957 -0.00037 0.00328 -0.04463 -0.04139 -1.97096 D26 -0.64866 -0.00035 -0.00126 0.02108 0.01986 -0.62879 D27 1.47263 -0.00032 0.00368 0.02112 0.02478 1.49741 D28 -2.72202 -0.00006 0.00256 0.02168 0.02434 -2.69768 D29 1.43583 -0.00042 -0.00342 0.02181 0.01838 1.45420 D30 -2.72607 -0.00039 0.00152 0.02184 0.02329 -2.70278 D31 -0.63754 -0.00014 0.00040 0.02241 0.02286 -0.61468 D32 -2.77410 0.00041 -0.00387 0.03389 0.03005 -2.74405 D33 -0.65281 0.00044 0.00108 0.03393 0.03497 -0.61784 D34 1.43572 0.00069 -0.00004 0.03449 0.03453 1.47025 D35 0.87055 0.00102 -0.00030 0.00904 0.00870 0.87925 D36 3.01183 0.00100 0.00390 -0.00032 0.00355 3.01538 D37 -1.16528 0.00084 0.00238 0.00611 0.00842 -1.15686 D38 -1.22095 -0.00073 -0.00296 -0.00545 -0.00832 -1.22927 D39 0.92034 -0.00075 0.00125 -0.01481 -0.01348 0.90686 D40 3.02641 -0.00091 -0.00027 -0.00839 -0.00860 3.01781 D41 2.95153 0.00036 -0.00460 0.01833 0.01376 2.96529 D42 -1.19037 0.00034 -0.00039 0.00897 0.00860 -1.18176 D43 0.91570 0.00018 -0.00191 0.01539 0.01348 0.92918 D44 -0.64187 -0.00072 0.00093 -0.03212 -0.03108 -0.67295 D45 -2.91360 0.00015 -0.00186 -0.00984 -0.01163 -2.92523 D46 1.37663 -0.00051 0.00256 -0.03579 -0.03319 1.34345 D47 1.36300 -0.00068 0.00400 -0.03034 -0.02633 1.33667 D48 -0.90873 0.00020 0.00122 -0.00806 -0.00688 -0.91561 D49 -2.90169 -0.00047 0.00564 -0.03402 -0.02843 -2.93012 D50 -2.77419 -0.00116 0.00403 -0.04695 -0.04280 -2.81699 D51 1.23726 -0.00028 0.00125 -0.02467 -0.02334 1.21392 D52 -0.75569 -0.00095 0.00567 -0.05062 -0.04490 -0.80059 D53 3.06379 0.00015 0.00067 0.00221 0.00281 3.06660 D54 -1.14611 -0.00006 0.00129 -0.00271 -0.00150 -1.14760 D55 0.96705 -0.00019 0.00107 -0.00421 -0.00320 0.96385 D56 1.13444 0.00033 0.00033 0.00048 0.00087 1.13531 D57 -3.07546 0.00012 0.00095 -0.00444 -0.00344 -3.07890 D58 -0.96231 -0.00001 0.00074 -0.00594 -0.00514 -0.96745 D59 -1.01117 0.00004 -0.00186 0.00400 0.00216 -1.00901 D60 1.06212 -0.00017 -0.00124 -0.00092 -0.00215 1.05997 D61 -3.10791 -0.00030 -0.00145 -0.00242 -0.00385 -3.11176 D62 -0.80277 -0.00013 0.00080 0.00172 0.00253 -0.80024 D63 1.28439 0.00023 0.00106 0.00645 0.00751 1.29190 D64 -2.92163 0.00007 0.00154 0.00270 0.00423 -2.91739 D65 1.05118 -0.00042 -0.00026 -0.00140 -0.00169 1.04949 D66 3.13834 -0.00006 0.00001 0.00333 0.00329 -3.14156 D67 -1.06768 -0.00021 0.00048 -0.00043 0.00002 -1.06766 D68 -3.05617 0.00012 -0.00146 0.01121 0.00979 -3.04638 D69 -0.96901 0.00048 -0.00120 0.01594 0.01477 -0.95424 D70 1.10816 0.00032 -0.00072 0.01218 0.01149 1.11965 D71 -2.10258 0.00085 0.00676 0.00372 0.01059 -2.09199 D72 1.20445 0.00049 0.00108 -0.02631 -0.02517 1.17928 D73 0.16069 -0.00040 0.00979 -0.02231 -0.01246 0.14823 D74 -2.81546 -0.00076 0.00411 -0.05234 -0.04822 -2.86368 D75 2.14513 -0.00022 0.00422 0.00189 0.00620 2.15134 D76 -0.83102 -0.00058 -0.00146 -0.02814 -0.02955 -0.86057 D77 1.69356 -0.00028 -0.00105 0.00292 0.00190 1.69546 D78 -2.47370 0.00036 -0.00154 0.00903 0.00759 -2.46610 D79 -0.45719 0.00054 -0.00883 0.03917 0.03030 -0.42690 D80 -1.32385 0.00018 0.00109 0.00226 0.00337 -1.32049 D81 0.79208 0.00082 0.00060 0.00837 0.00906 0.80114 D82 2.80858 0.00100 -0.00668 0.03851 0.03176 2.84034 D83 -2.67477 0.00024 -0.00978 0.00813 -0.00145 -2.67621 D84 -0.30966 0.00117 -0.00363 0.02460 0.02098 -0.28868 D85 1.65879 0.00031 -0.00672 0.01284 0.00591 1.66469 D86 1.45961 0.00013 -0.00429 -0.00654 -0.01064 1.44897 D87 -2.45847 0.00106 0.00186 0.00993 0.01179 -2.44669 D88 -0.49002 0.00021 -0.00123 -0.00182 -0.00329 -0.49331 D89 -0.52104 -0.00046 -0.00467 -0.01663 -0.02107 -0.54211 D90 1.84407 0.00047 0.00149 -0.00016 0.00135 1.84542 D91 -2.47067 -0.00039 -0.00161 -0.01191 -0.01372 -2.48439 D92 2.23771 0.00042 -0.00959 0.04791 0.03829 2.27600 D93 -1.91916 0.00137 -0.00605 0.05024 0.04412 -1.87503 D94 0.06788 -0.00081 -0.01132 0.04717 0.03585 0.10373 D95 -1.06841 0.00048 -0.00413 0.07753 0.07345 -0.99496 D96 1.05790 0.00144 -0.00059 0.07986 0.07929 1.13719 D97 3.04495 -0.00074 -0.00586 0.07678 0.07101 3.11596 D98 3.08979 -0.00007 0.00321 0.01506 0.01851 3.10830 D99 0.93545 0.00002 0.00211 0.01019 0.01252 0.94797 D100 -1.12749 -0.00111 -0.00052 0.00369 0.00345 -1.12404 D101 0.71932 -0.00025 -0.00422 0.00766 0.00338 0.72270 D102 -1.43502 -0.00017 -0.00533 0.00279 -0.00261 -1.43763 D103 2.78522 -0.00130 -0.00796 -0.00372 -0.01168 2.77354 D104 -1.23005 0.00149 -0.00155 0.04011 0.03834 -1.19171 D105 2.89880 0.00158 -0.00265 0.03525 0.03235 2.93115 D106 0.83586 0.00045 -0.00528 0.02874 0.02328 0.85913 D107 -0.86535 -0.00083 0.00083 -0.01722 -0.01621 -0.88156 D108 -2.91215 -0.00329 -0.00415 -0.02754 -0.03154 -2.94369 D109 1.35538 -0.00055 0.00094 -0.01337 -0.01225 1.34312 D110 1.43999 0.00347 0.00955 0.01378 0.02331 1.46330 D111 -0.60681 0.00101 0.00457 0.00346 0.00798 -0.59883 D112 -2.62247 0.00376 0.00966 0.01763 0.02726 -2.59520 D113 -2.86933 0.00009 0.00613 -0.02511 -0.01906 -2.88838 D114 1.36706 -0.00237 0.00115 -0.03542 -0.03439 1.33268 D115 -0.64860 0.00037 0.00624 -0.02125 -0.01510 -0.66370 D116 -0.94899 -0.00119 0.00142 -0.01890 -0.01748 -0.96647 D117 1.15132 -0.00113 0.00071 -0.02215 -0.02143 1.12988 D118 -3.10631 -0.00188 0.00286 -0.03211 -0.02918 -3.13549 D119 1.24916 0.00246 0.00544 0.00834 0.01385 1.26301 D120 -2.93372 0.00253 0.00473 0.00509 0.00989 -2.92382 D121 -0.90816 0.00177 0.00688 -0.00487 0.00215 -0.90601 D122 -3.00247 -0.00064 0.00017 -0.00668 -0.00666 -3.00913 D123 -0.90216 -0.00058 -0.00054 -0.00993 -0.01061 -0.91277 D124 1.12339 -0.00133 0.00161 -0.01989 -0.01836 1.10504 D125 -2.01399 -0.00102 -0.00214 -0.06061 -0.06269 -2.07668 D126 2.08176 -0.00126 -0.00442 -0.06397 -0.06832 2.01344 D127 0.04316 0.00121 0.00320 -0.05192 -0.04867 -0.00550 D128 2.50268 0.00356 0.00271 0.07850 0.08113 2.58381 D129 -1.66922 0.00210 0.00257 0.06339 0.06596 -1.60326 D130 0.37566 -0.00138 -0.00279 0.04745 0.04459 0.42026 D131 1.06954 0.00073 0.00107 0.01466 0.01574 1.08529 D132 -1.07181 0.00045 -0.00153 0.02162 0.02008 -1.05173 D133 -3.12180 -0.00006 -0.00007 0.00776 0.00770 -3.11410 D134 -1.03150 0.00119 -0.00071 0.03258 0.03190 -0.99960 D135 3.11033 0.00091 -0.00332 0.03953 0.03624 -3.13662 D136 1.06034 0.00039 -0.00185 0.02567 0.02385 1.08419 D137 -3.06814 0.00013 0.00377 0.00424 0.00800 -3.06013 D138 1.07369 -0.00015 0.00117 0.01120 0.01234 1.08603 D139 -0.97630 -0.00067 0.00263 -0.00266 -0.00004 -0.97634 D140 -0.97601 0.00040 -0.00045 -0.00131 -0.00166 -0.97767 D141 1.14924 -0.00064 0.00093 -0.02901 -0.02804 1.12120 D142 -3.12598 -0.00026 -0.00248 -0.01492 -0.01746 3.13975 D143 1.16739 0.00020 0.00233 -0.01129 -0.00889 1.15851 D144 -2.99054 -0.00084 0.00371 -0.03899 -0.03526 -3.02580 D145 -0.98257 -0.00046 0.00030 -0.02490 -0.02468 -1.00725 D146 -3.06922 0.00084 0.00069 0.00442 0.00518 -3.06404 D147 -0.94397 -0.00020 0.00207 -0.02328 -0.02120 -0.96517 D148 1.06400 0.00018 -0.00134 -0.00920 -0.01062 1.05338 D149 -1.40822 -0.00138 -0.00564 -0.00467 -0.01023 -1.41845 D150 0.74132 -0.00009 -0.00227 -0.00331 -0.00559 0.73573 D151 2.78638 -0.00051 -0.00307 -0.01125 -0.01425 2.77213 D152 2.74956 -0.00081 -0.00398 0.00976 0.00583 2.75540 D153 -1.38409 0.00048 -0.00061 0.01112 0.01048 -1.37361 D154 0.66098 0.00006 -0.00141 0.00319 0.00182 0.66280 D155 0.75481 0.00007 -0.00632 0.02468 0.01836 0.77317 D156 2.90435 0.00136 -0.00295 0.02604 0.02300 2.92735 D157 -1.33377 0.00094 -0.00375 0.01811 0.01434 -1.31943 D158 -0.99608 -0.00022 0.00235 -0.03622 -0.03388 -1.02996 D159 1.13644 -0.00028 0.00222 -0.03697 -0.03476 1.10168 D160 -3.05812 0.00008 0.00128 -0.02876 -0.02749 -3.08561 D161 3.06401 -0.00094 0.00107 -0.03494 -0.03381 3.03019 D162 -1.08666 -0.00100 0.00094 -0.03569 -0.03469 -1.12136 D163 1.00197 -0.00064 0.00000 -0.02748 -0.02743 0.97454 D164 0.97514 0.00039 0.00217 -0.02615 -0.02401 0.95113 D165 3.10766 0.00033 0.00204 -0.02690 -0.02490 3.08276 D166 -1.08690 0.00070 0.00110 -0.01870 -0.01763 -1.10453 D167 -0.56353 -0.00092 -0.00239 0.03730 0.03501 -0.52852 D168 1.54358 -0.00064 -0.00082 0.03487 0.03407 1.57766 D169 -2.68148 -0.00020 -0.00167 0.04075 0.03911 -2.64237 D170 0.89443 -0.00041 -0.00028 -0.00914 -0.00951 0.88491 D171 2.96304 -0.00062 0.00155 -0.02555 -0.02410 2.93895 D172 -1.20840 0.00012 0.00064 -0.01117 -0.01058 -1.21898 D173 -1.20989 -0.00030 0.00060 -0.01370 -0.01311 -1.22301 D174 0.85872 -0.00051 0.00243 -0.03012 -0.02770 0.83102 D175 2.97046 0.00023 0.00152 -0.01573 -0.01418 2.95628 D176 2.97443 -0.00097 0.00150 -0.02397 -0.02250 2.95192 D177 -1.24015 -0.00119 0.00333 -0.04039 -0.03709 -1.27723 D178 0.87159 -0.00045 0.00242 -0.02600 -0.02357 0.84803 D179 -0.77303 0.00042 0.00156 -0.02716 -0.02561 -0.79864 D180 -2.87769 -0.00005 0.00211 -0.02498 -0.02293 -2.90061 D181 1.33706 -0.00016 0.00249 -0.02997 -0.02754 1.30952 Item Value Threshold Converged? Maximum Force 0.010238 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.526264 0.001800 NO RMS Displacement 0.087695 0.001200 NO Predicted change in Energy=-2.674764D-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 -2.167471 -1.126109 0.569793 2 6 0 -1.869652 -1.827410 -0.750817 3 6 0 -2.784401 -1.089731 -1.780025 4 6 0 -3.388251 0.079655 -0.962872 5 6 0 -3.581716 -0.569328 0.454661 6 6 0 -2.450322 1.333511 -0.952027 7 6 0 -1.285945 -0.747248 1.504574 8 6 0 0.210302 -0.825829 1.382728 9 6 0 -0.929902 1.095427 -0.850111 10 6 0 0.910956 0.516080 0.939827 11 6 0 2.272389 0.226784 0.201844 12 6 0 2.945490 1.525509 -0.278467 13 6 0 2.028669 2.363963 -1.167020 14 6 0 0.803566 2.784682 -0.359973 15 6 0 -0.029505 1.628297 0.295620 16 6 0 -0.810948 2.315756 1.434326 17 6 0 -4.013068 0.411006 1.549482 18 6 0 -4.652798 -1.685839 0.398676 19 8 0 -0.374735 0.563046 -1.799497 20 16 0 2.156131 -0.953221 -1.271977 21 6 0 3.270130 -2.267302 -0.636065 22 6 0 4.319128 -1.625108 0.264369 23 16 0 3.418009 -0.578654 1.462432 24 1 0 -0.817905 -1.759666 -1.022350 25 1 0 -2.114113 -2.894943 -0.682116 26 1 0 -3.587995 -1.736505 -2.142052 27 1 0 -2.225627 -0.742207 -2.648572 28 1 0 -4.350409 0.413551 -1.370466 29 1 0 -2.791924 2.045868 -0.201769 30 1 0 -2.572074 1.813520 -1.929581 31 1 0 -1.669305 -0.236219 2.383830 32 1 0 0.664128 -1.126868 2.330833 33 1 0 0.472532 -1.597956 0.660295 34 1 0 1.234255 1.018502 1.860494 35 1 0 3.215090 2.112158 0.609431 36 1 0 3.878200 1.267425 -0.786518 37 1 0 1.735851 1.806687 -2.060744 38 1 0 2.564983 3.260107 -1.502885 39 1 0 1.140543 3.437491 0.454612 40 1 0 0.122265 3.391840 -0.968442 41 1 0 -1.387500 3.164159 1.053660 42 1 0 -1.490618 1.647969 1.957590 43 1 0 -0.101682 2.710469 2.168077 44 1 0 -5.011118 0.800379 1.322008 45 1 0 -4.068025 -0.090792 2.521249 46 1 0 -3.340172 1.261415 1.656879 47 1 0 -4.397657 -2.495447 -0.287366 48 1 0 -4.772682 -2.124587 1.394036 49 1 0 -5.622219 -1.277446 0.090574 50 1 0 2.696198 -3.009599 -0.073011 51 1 0 3.724913 -2.759868 -1.501992 52 1 0 4.883452 -2.371673 0.832287 53 1 0 5.020349 -1.022724 -0.320436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4280843 0.1730433 0.1592687 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2564.4925373513 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2564.4107848253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.014797 0.001899 -0.002451 Ang= 1.73 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2934 862. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2618 2045. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88135242 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.001301908 -0.002233458 0.001302317 2 6 -0.000031294 0.000636335 -0.001615963 3 6 -0.000108831 0.000294439 0.000276593 4 6 0.001132840 0.001106891 0.000336679 5 6 -0.000564148 0.000828650 0.000227543 6 6 -0.001049445 0.000877568 -0.002454305 7 6 0.001595651 0.001076319 0.000550700 8 6 -0.000592556 -0.001156226 -0.000028797 9 6 0.000479091 0.002200021 0.004766282 10 6 0.000497447 0.000258838 -0.001446841 11 6 -0.001495619 0.000192954 0.001346452 12 6 -0.000099848 0.000098534 -0.000078352 13 6 -0.000565515 -0.000020298 0.000405051 14 6 -0.000074707 0.000455399 -0.000555566 15 6 -0.000945737 -0.001665518 -0.000189019 16 6 -0.000684911 0.000453280 -0.000060915 17 6 -0.000716636 -0.000968735 -0.000642255 18 6 0.000133525 0.000417207 0.000497334 19 8 0.004296187 -0.001972665 -0.001664224 20 16 -0.002093466 -0.000196948 0.002870199 21 6 0.000611322 0.001670443 0.001167573 22 6 0.001085690 -0.001163206 -0.000748728 23 16 -0.000639022 -0.002331677 0.000011718 24 1 0.001019865 -0.000045753 -0.001139202 25 1 -0.001022928 0.000132250 -0.000178809 26 1 0.000679680 0.000186405 0.000077427 27 1 0.000143929 0.001106175 -0.000363738 28 1 -0.000135601 0.000224880 0.000557292 29 1 -0.000571132 -0.000595913 0.000085618 30 1 -0.000097679 0.000163685 -0.000251265 31 1 0.000552530 0.000075575 0.000181060 32 1 -0.000634405 -0.000389280 0.000564208 33 1 0.001461377 -0.000871767 -0.000681888 34 1 0.000936406 0.000854610 0.000061015 35 1 -0.000350382 -0.000051428 -0.000452628 36 1 0.000003184 0.000021780 -0.000925586 37 1 0.000024670 -0.000259681 0.000520178 38 1 -0.000065151 -0.000346739 0.000337822 39 1 0.000421925 0.000376466 -0.000416337 40 1 0.000066595 0.000158621 -0.000515368 41 1 -0.000403262 0.000087807 -0.000235477 42 1 0.000531060 0.000554695 -0.002028110 43 1 -0.000672480 0.000254743 0.000223825 44 1 -0.000472397 0.000390871 -0.000067079 45 1 0.000111877 -0.000138216 0.000188912 46 1 -0.000909424 -0.000957944 0.000649095 47 1 -0.000505516 0.000066537 0.000362744 48 1 -0.000157618 -0.000290276 0.000486912 49 1 0.000068708 0.000351538 -0.000246522 50 1 -0.000343317 -0.000674148 -0.000466113 51 1 -0.000222653 0.000360578 -0.000640307 52 1 -0.000602581 -0.000100215 0.000059496 53 1 -0.000327207 0.000495997 -0.000020652 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766282 RMS 0.000966266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004958335 RMS 0.000978264 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 Update second derivatives using D2CorX and points 2 3 DE= -1.54D-03 DEPred=-2.67D-03 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1480D+00 Trust test= 5.76D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00256 0.00277 0.00327 Eigenvalues --- 0.00336 0.00391 0.00453 0.00554 0.00721 Eigenvalues --- 0.00919 0.00926 0.01255 0.01394 0.01635 Eigenvalues --- 0.01728 0.02186 0.02255 0.02654 0.03083 Eigenvalues --- 0.03295 0.03592 0.03921 0.04043 0.04051 Eigenvalues --- 0.04116 0.04242 0.04289 0.04462 0.04568 Eigenvalues --- 0.04792 0.04834 0.04897 0.04960 0.04968 Eigenvalues --- 0.05051 0.05153 0.05206 0.05224 0.05371 Eigenvalues --- 0.05462 0.05588 0.05599 0.05630 0.05641 Eigenvalues --- 0.05791 0.05866 0.05874 0.06134 0.06227 Eigenvalues --- 0.06430 0.06815 0.06885 0.07379 0.07680 Eigenvalues --- 0.07809 0.07842 0.08145 0.08278 0.08694 Eigenvalues --- 0.08919 0.09212 0.09385 0.09680 0.09715 Eigenvalues --- 0.09961 0.10104 0.10323 0.10457 0.10844 Eigenvalues --- 0.10967 0.11088 0.11206 0.11988 0.12456 Eigenvalues --- 0.12875 0.13719 0.14809 0.15542 0.15821 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16053 0.17038 Eigenvalues --- 0.18563 0.18901 0.19557 0.20380 0.20666 Eigenvalues --- 0.21035 0.21705 0.22014 0.23487 0.23973 Eigenvalues --- 0.24647 0.24795 0.24977 0.25360 0.25412 Eigenvalues --- 0.25548 0.26028 0.26686 0.27022 0.27328 Eigenvalues --- 0.27564 0.27760 0.27953 0.28781 0.28870 Eigenvalues --- 0.29253 0.29305 0.29661 0.30058 0.31663 Eigenvalues --- 0.33239 0.33462 0.33602 0.33712 0.33760 Eigenvalues --- 0.33792 0.33822 0.33840 0.33959 0.33964 Eigenvalues --- 0.34014 0.34021 0.34036 0.34070 0.34076 Eigenvalues --- 0.34108 0.34128 0.34161 0.34205 0.34217 Eigenvalues --- 0.34338 0.34348 0.34361 0.34380 0.34424 Eigenvalues --- 0.34746 0.34976 0.35141 0.35187 0.35514 Eigenvalues --- 0.37008 0.53849 0.87625 RFO step: Lambda=-2.03243352D-03 EMin= 2.29994973D-03 Quartic linear search produced a step of -0.25424. Iteration 1 RMS(Cart)= 0.06693894 RMS(Int)= 0.00110046 Iteration 2 RMS(Cart)= 0.00224384 RMS(Int)= 0.00012645 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00012645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88115 -0.00095 -0.00070 0.00172 0.00095 2.88210 R2 2.88042 0.00164 -0.00013 0.00313 0.00300 2.88342 R3 2.53141 -0.00061 -0.00041 0.00219 0.00159 2.53300 R4 2.95197 -0.00182 -0.00307 0.00066 -0.00248 2.94949 R5 2.05667 0.00133 0.00104 -0.00020 0.00084 2.05751 R6 2.07363 -0.00050 -0.00025 -0.00061 -0.00086 2.07277 R7 2.92745 -0.00012 -0.00267 0.00435 0.00172 2.92918 R8 2.06590 -0.00023 0.00069 -0.00204 -0.00135 2.06455 R9 2.05917 0.00011 0.00067 -0.00115 -0.00048 2.05869 R10 2.96874 0.00121 -0.00286 0.00823 0.00524 2.97398 R11 2.95908 0.00111 -0.00389 0.01150 0.00765 2.96673 R12 2.07299 -0.00017 0.00034 -0.00130 -0.00097 2.07203 R13 2.89428 0.00056 0.00019 0.00173 0.00192 2.89620 R14 2.92569 0.00056 0.00024 0.00078 0.00102 2.92671 R15 2.91456 0.00068 0.00039 0.00095 0.00137 2.91594 R16 2.05887 0.00012 0.00002 0.00004 0.00005 2.05893 R17 2.07082 0.00010 0.00063 -0.00094 -0.00031 2.07051 R18 2.84074 -0.00253 -0.00083 -0.00281 -0.00365 2.83709 R19 2.05382 -0.00037 0.00046 -0.00218 -0.00172 2.05209 R20 2.98062 -0.00033 -0.00683 0.02511 0.01832 2.99893 R21 2.06619 -0.00010 0.00124 -0.00316 -0.00192 2.06428 R22 2.05872 0.00155 0.00127 -0.00032 0.00095 2.05967 R23 2.93204 -0.00118 -0.00062 -0.00163 -0.00207 2.92997 R24 2.30901 0.00493 0.00114 0.00307 0.00422 2.31322 R25 2.97703 -0.00496 -0.00627 0.00913 0.00292 2.97995 R26 3.00965 -0.00038 -0.00064 0.00819 0.00768 3.01733 R27 2.07404 0.00054 0.00069 0.00006 0.00075 2.07479 R28 2.90947 0.00130 0.00010 0.00225 0.00243 2.91190 R29 3.57457 -0.00070 -0.00644 0.01251 0.00588 3.58045 R30 3.56065 -0.00176 -0.00089 -0.00696 -0.00801 3.55264 R31 2.88646 -0.00066 -0.00051 -0.00299 -0.00355 2.88291 R32 2.07457 0.00011 0.00025 -0.00020 0.00004 2.07462 R33 2.06549 0.00027 0.00049 0.00000 0.00049 2.06598 R34 2.88405 -0.00086 -0.00048 -0.00464 -0.00516 2.87889 R35 2.06581 0.00029 0.00074 -0.00161 -0.00087 2.06494 R36 2.07312 -0.00043 0.00030 -0.00183 -0.00153 2.07159 R37 2.96454 0.00039 -0.00141 0.00464 0.00315 2.96769 R38 2.07290 0.00029 -0.00001 0.00106 0.00104 2.07394 R39 2.07272 0.00016 0.00016 0.00017 0.00033 2.07305 R40 2.91527 0.00134 0.00114 0.00130 0.00245 2.91772 R41 2.06759 0.00040 0.00002 0.00110 0.00112 2.06872 R42 2.05424 -0.00215 0.00097 -0.00792 -0.00696 2.04729 R43 2.06772 0.00016 0.00027 0.00007 0.00033 2.06805 R44 2.06963 0.00019 0.00002 0.00056 0.00058 2.07021 R45 2.06936 0.00007 0.00019 -0.00020 -0.00001 2.06935 R46 2.05930 -0.00118 0.00036 -0.00397 -0.00361 2.05569 R47 2.06250 -0.00036 0.00061 -0.00223 -0.00162 2.06088 R48 2.06803 0.00029 0.00006 0.00086 0.00092 2.06895 R49 2.07138 -0.00021 0.00027 -0.00126 -0.00099 2.07038 R50 3.47020 -0.00006 -0.00432 0.01015 0.00591 3.47611 R51 2.88057 -0.00088 -0.00109 -0.00099 -0.00188 2.87869 R52 2.06787 -0.00029 0.00010 -0.00065 -0.00055 2.06732 R53 2.06947 -0.00027 0.00008 -0.00099 -0.00091 2.06856 R54 3.45486 -0.00030 -0.00326 0.00417 0.00102 3.45588 R55 2.06867 -0.00035 0.00004 -0.00097 -0.00092 2.06775 R56 2.06714 -0.00007 0.00026 -0.00070 -0.00044 2.06669 A1 1.85859 0.00104 0.00293 -0.00543 -0.00232 1.85627 A2 2.22180 -0.00305 -0.00559 0.00548 -0.00033 2.22147 A3 2.16515 0.00185 0.00075 0.00118 0.00204 2.16719 A4 1.81222 -0.00010 -0.00008 0.00039 0.00027 1.81249 A5 1.95653 0.00054 0.00078 0.00500 0.00579 1.96232 A6 1.92810 -0.00036 -0.00031 -0.00322 -0.00350 1.92459 A7 1.95209 -0.00018 -0.00003 -0.00460 -0.00473 1.94735 A8 1.95003 -0.00033 -0.00111 -0.00055 -0.00154 1.94848 A9 1.86655 0.00040 0.00069 0.00283 0.00351 1.87006 A10 1.81027 0.00073 0.00008 -0.00238 -0.00229 1.80797 A11 1.94899 -0.00091 -0.00020 0.00008 -0.00003 1.94896 A12 1.95571 -0.00003 0.00147 -0.00940 -0.00807 1.94764 A13 1.91213 0.00042 0.00118 0.00627 0.00742 1.91956 A14 1.96015 -0.00063 0.00142 -0.00724 -0.00586 1.95429 A15 1.87723 0.00039 -0.00371 0.01218 0.00849 1.88572 A16 1.78455 0.00013 0.00123 -0.00164 -0.00033 1.78422 A17 1.95478 -0.00259 -0.00431 -0.00604 -0.01022 1.94456 A18 1.95590 0.00077 -0.00219 0.00868 0.00638 1.96228 A19 1.98046 0.00293 0.00014 0.00704 0.00693 1.98739 A20 1.93156 -0.00113 0.00124 -0.00613 -0.00480 1.92676 A21 1.85898 -0.00008 0.00357 -0.00159 0.00209 1.86107 A22 1.67578 -0.00116 0.00026 -0.00760 -0.00748 1.66830 A23 2.02765 0.00181 0.00211 0.01166 0.01384 2.04149 A24 1.96188 0.00000 -0.00077 -0.00089 -0.00162 1.96027 A25 1.99903 0.00023 -0.00321 0.00570 0.00248 2.00152 A26 1.92888 0.00102 0.00215 0.00141 0.00366 1.93254 A27 1.86775 -0.00170 -0.00044 -0.00948 -0.00997 1.85777 A28 2.05706 -0.00302 -0.00022 -0.01765 -0.01802 2.03904 A29 1.91826 0.00131 0.00321 -0.00192 0.00142 1.91968 A30 1.85253 -0.00005 -0.00162 0.00630 0.00459 1.85712 A31 1.94391 0.00168 0.00135 0.00972 0.01102 1.95493 A32 1.80914 0.00056 0.00144 -0.00502 -0.00345 1.80569 A33 1.86822 -0.00048 -0.00527 0.01119 0.00588 1.87410 A34 2.19402 -0.00308 -0.00623 0.00831 0.00189 2.19591 A35 2.05489 0.00177 0.00511 -0.00576 -0.00061 2.05428 A36 2.02778 0.00127 0.00112 -0.00116 0.00002 2.02779 A37 2.00472 0.00133 -0.00006 0.02314 0.02285 2.02757 A38 1.93611 -0.00100 -0.00176 -0.00436 -0.00638 1.92972 A39 1.90750 0.00011 0.00091 -0.01060 -0.00940 1.89810 A40 1.86853 0.00114 -0.00003 0.00801 0.00803 1.87656 A41 1.88583 -0.00201 0.00500 -0.02572 -0.02061 1.86522 A42 1.85456 0.00035 -0.00436 0.00841 0.00404 1.85860 A43 2.17469 0.00131 -0.00143 0.00106 -0.00079 2.17390 A44 2.05310 0.00008 0.00091 -0.00459 -0.00407 2.04903 A45 2.04848 -0.00147 -0.00058 -0.00168 -0.00270 2.04579 A46 1.93821 -0.00357 -0.00929 -0.00758 -0.01684 1.92136 A47 2.03243 0.00194 0.00403 -0.00093 0.00269 2.03512 A48 1.85956 0.00110 -0.00407 0.02517 0.02095 1.88050 A49 2.03652 0.00038 0.00025 -0.00946 -0.00930 2.02722 A50 1.79513 0.00075 0.00703 -0.00957 -0.00232 1.79281 A51 1.76559 -0.00013 0.00360 0.00795 0.01154 1.77713 A52 1.94878 0.00028 0.00225 0.00489 0.00708 1.95586 A53 2.01134 -0.00210 -0.00899 0.01083 0.00193 2.01327 A54 1.86558 0.00029 0.00017 0.00090 0.00126 1.86684 A55 1.88600 0.00160 0.00274 -0.00022 0.00256 1.88857 A56 1.87914 0.00025 0.00204 -0.00465 -0.00255 1.87659 A57 1.86709 -0.00024 0.00231 -0.01362 -0.01164 1.85545 A58 1.96287 -0.00061 -0.00035 0.00003 -0.00029 1.96258 A59 1.88159 0.00054 0.00412 -0.00666 -0.00253 1.87906 A60 1.89536 0.00069 0.00430 -0.00304 0.00122 1.89659 A61 1.90134 -0.00009 -0.00123 -0.00192 -0.00317 1.89817 A62 1.95133 -0.00039 -0.00457 0.00646 0.00191 1.95324 A63 1.86769 -0.00008 -0.00217 0.00492 0.00284 1.87054 A64 1.90236 0.00106 0.00227 -0.01056 -0.00840 1.89396 A65 1.93535 -0.00059 0.00058 0.00056 0.00115 1.93650 A66 1.91035 -0.00003 0.00004 0.00016 0.00025 1.91060 A67 1.93674 -0.00030 -0.00065 0.00300 0.00241 1.93916 A68 1.90619 -0.00041 0.00053 -0.00130 -0.00077 1.90542 A69 1.87242 0.00025 -0.00287 0.00840 0.00551 1.87793 A70 2.03092 -0.00195 -0.00191 -0.00292 -0.00494 2.02598 A71 1.88615 0.00073 0.00077 -0.00271 -0.00188 1.88426 A72 1.93677 -0.00024 -0.00520 0.00888 0.00372 1.94049 A73 1.86657 0.00087 0.00568 -0.00488 0.00081 1.86738 A74 1.88601 0.00105 0.00134 0.00022 0.00169 1.88770 A75 1.84766 -0.00031 -0.00027 0.00124 0.00097 1.84864 A76 1.98398 -0.00229 0.00077 -0.01772 -0.01702 1.96696 A77 1.82630 -0.00025 -0.00369 0.00231 -0.00144 1.82486 A78 1.98684 0.00185 -0.00101 0.01538 0.01443 2.00127 A79 1.95005 0.00077 0.00046 0.00191 0.00241 1.95246 A80 1.88783 0.00115 -0.00030 0.01688 0.01655 1.90438 A81 1.82242 -0.00116 0.00400 -0.01974 -0.01566 1.80676 A82 1.93442 0.00010 0.00097 -0.00125 -0.00028 1.93414 A83 1.98042 0.00023 -0.00006 0.00111 0.00104 1.98146 A84 1.90433 0.00093 0.00216 0.00087 0.00303 1.90736 A85 1.89056 -0.00024 -0.00035 -0.00119 -0.00154 1.88902 A86 1.87043 -0.00049 -0.00024 -0.00231 -0.00254 1.86788 A87 1.87979 -0.00060 -0.00261 0.00268 0.00006 1.87984 A88 1.91320 0.00066 -0.00024 0.00446 0.00421 1.91741 A89 1.93390 -0.00055 0.00112 -0.00544 -0.00432 1.92958 A90 1.97800 0.00084 0.00091 0.00265 0.00356 1.98156 A91 1.87706 -0.00019 0.00046 -0.00315 -0.00269 1.87437 A92 1.88151 -0.00083 -0.00154 -0.00130 -0.00285 1.87865 A93 1.87668 0.00001 -0.00080 0.00253 0.00174 1.87842 A94 1.97790 0.00075 0.00141 0.00084 0.00225 1.98015 A95 1.90925 0.00069 -0.00007 0.00530 0.00523 1.91447 A96 1.93192 -0.00081 0.00160 -0.00930 -0.00770 1.92422 A97 1.87541 -0.00058 -0.00168 0.00187 0.00017 1.87558 A98 1.88225 0.00001 -0.00135 0.00285 0.00151 1.88376 A99 1.88404 -0.00010 -0.00008 -0.00141 -0.00149 1.88255 A100 1.71056 -0.00010 -0.00084 0.00700 0.00507 1.71563 A101 1.89711 0.00020 -0.00099 0.00458 0.00335 1.90045 A102 1.92349 -0.00064 -0.00078 -0.00438 -0.00511 1.91838 A103 1.87546 -0.00007 0.00333 -0.00820 -0.00478 1.87068 A104 1.92066 0.00053 0.00108 0.00310 0.00420 1.92486 A105 1.95066 -0.00021 -0.00029 -0.00265 -0.00283 1.94783 A106 1.89606 0.00015 -0.00232 0.00715 0.00480 1.90086 A107 1.86403 -0.00078 0.00095 -0.00652 -0.00576 1.85827 A108 1.95400 -0.00028 -0.00134 0.00194 0.00069 1.95469 A109 1.93622 0.00108 0.00034 0.00571 0.00601 1.94223 A110 1.88019 0.00014 0.00319 -0.00753 -0.00427 1.87591 A111 1.92954 -0.00018 -0.00087 -0.00128 -0.00209 1.92745 A112 1.89911 -0.00003 -0.00214 0.00697 0.00479 1.90391 A113 1.67693 0.00036 -0.00011 -0.00241 -0.00344 1.67349 D1 0.46203 -0.00055 -0.01069 0.02220 0.01167 0.47369 D2 2.57221 -0.00054 -0.01036 0.01957 0.00921 2.58143 D3 -1.63108 0.00008 -0.00919 0.02424 0.01507 -1.61602 D4 -2.39448 -0.00041 -0.00446 0.01781 0.01359 -2.38089 D5 -0.28429 -0.00040 -0.00413 0.01518 0.01114 -0.27316 D6 1.79559 0.00021 -0.00296 0.01985 0.01699 1.81258 D7 -0.82745 0.00086 0.00814 -0.01902 -0.01098 -0.83844 D8 -2.94168 0.00057 0.01091 -0.02585 -0.01496 -2.95664 D9 1.18193 0.00143 0.01045 -0.02155 -0.01112 1.17081 D10 2.04072 -0.00027 0.00073 -0.01387 -0.01329 2.02744 D11 -0.07351 -0.00056 0.00350 -0.02071 -0.01726 -0.09077 D12 -2.23308 0.00029 0.00305 -0.01640 -0.01342 -2.24651 D13 0.10507 -0.00075 -0.00925 -0.00599 -0.01522 0.08985 D14 3.11926 -0.00090 -0.00915 0.00738 -0.00188 3.11738 D15 -2.70499 -0.00026 -0.00206 -0.01031 -0.01224 -2.71723 D16 0.30920 -0.00042 -0.00196 0.00305 0.00109 0.31029 D17 0.11585 0.00061 0.00894 -0.01368 -0.00480 0.11104 D18 -1.94174 0.00013 0.00760 -0.01975 -0.01223 -1.95396 D19 2.23408 0.00029 0.01149 -0.02889 -0.01745 2.21662 D20 -1.99733 0.00011 0.00807 -0.01750 -0.00941 -2.00674 D21 2.22828 -0.00037 0.00673 -0.02357 -0.01684 2.21144 D22 0.12090 -0.00020 0.01062 -0.03270 -0.02206 0.09884 D23 2.19400 -0.00004 0.00797 -0.01756 -0.00957 2.18442 D24 0.13641 -0.00052 0.00663 -0.02363 -0.01700 0.11941 D25 -1.97096 -0.00036 0.01052 -0.03276 -0.02223 -1.99318 D26 -0.62879 -0.00046 -0.00505 0.00184 -0.00323 -0.63203 D27 1.49741 0.00180 -0.00630 0.00616 -0.00034 1.49707 D28 -2.69768 0.00043 -0.00619 0.00594 -0.00038 -2.69805 D29 1.45420 -0.00091 -0.00467 0.00365 -0.00096 1.45325 D30 -2.70278 0.00135 -0.00592 0.00797 0.00193 -2.70084 D31 -0.61468 -0.00002 -0.00581 0.00775 0.00190 -0.61278 D32 -2.74405 -0.00054 -0.00764 0.01854 0.01095 -2.73310 D33 -0.61784 0.00172 -0.00889 0.02286 0.01384 -0.60400 D34 1.47025 0.00035 -0.00878 0.02264 0.01380 1.48406 D35 0.87925 -0.00102 -0.00221 0.01059 0.00839 0.88763 D36 3.01538 0.00050 -0.00090 0.02203 0.02114 3.03652 D37 -1.15686 -0.00079 -0.00214 0.01473 0.01261 -1.14425 D38 -1.22927 0.00052 0.00212 0.01531 0.01738 -1.21189 D39 0.90686 0.00204 0.00343 0.02675 0.03013 0.93699 D40 3.01781 0.00075 0.00219 0.01945 0.02160 3.03941 D41 2.96529 -0.00058 -0.00350 0.01694 0.01341 2.97870 D42 -1.18176 0.00094 -0.00219 0.02838 0.02616 -1.15560 D43 0.92918 -0.00035 -0.00343 0.02108 0.01763 0.94681 D44 -0.67295 0.00035 0.00790 0.01149 0.01924 -0.65372 D45 -2.92523 -0.00064 0.00296 0.01513 0.01806 -2.90717 D46 1.34345 -0.00070 0.00844 -0.00044 0.00795 1.35139 D47 1.33667 0.00068 0.00669 0.00993 0.01644 1.35310 D48 -0.91561 -0.00031 0.00175 0.01357 0.01526 -0.90035 D49 -2.93012 -0.00037 0.00723 -0.00200 0.00515 -2.92497 D50 -2.81699 0.00104 0.01088 0.00550 0.01620 -2.80079 D51 1.21392 0.00004 0.00593 0.00914 0.01502 1.22894 D52 -0.80059 -0.00002 0.01142 -0.00642 0.00491 -0.79569 D53 3.06660 0.00013 -0.00071 0.01825 0.01751 3.08412 D54 -1.14760 -0.00003 0.00038 0.01382 0.01418 -1.13343 D55 0.96385 0.00016 0.00081 0.01498 0.01577 0.97962 D56 1.13531 0.00026 -0.00022 0.01631 0.01615 1.15145 D57 -3.07890 0.00010 0.00087 0.01189 0.01281 -3.06609 D58 -0.96745 0.00029 0.00131 0.01305 0.01440 -0.95305 D59 -1.00901 0.00006 -0.00055 0.01778 0.01721 -0.99180 D60 1.05997 -0.00010 0.00055 0.01336 0.01388 1.07385 D61 -3.11176 0.00009 0.00098 0.01452 0.01547 -3.09630 D62 -0.80024 0.00054 -0.00064 0.00749 0.00690 -0.79334 D63 1.29190 0.00078 -0.00191 0.01412 0.01228 1.30418 D64 -2.91739 0.00060 -0.00108 0.01002 0.00901 -2.90839 D65 1.04949 -0.00029 0.00043 -0.00129 -0.00090 1.04859 D66 -3.14156 -0.00006 -0.00084 0.00535 0.00448 -3.13708 D67 -1.06766 -0.00024 0.00000 0.00125 0.00121 -1.06646 D68 -3.04638 -0.00051 -0.00249 0.00030 -0.00221 -3.04859 D69 -0.95424 -0.00027 -0.00376 0.00694 0.00317 -0.95107 D70 1.11965 -0.00045 -0.00292 0.00284 -0.00011 1.11954 D71 -2.09199 -0.00215 -0.00269 -0.07157 -0.07419 -2.16618 D72 1.17928 -0.00129 0.00640 -0.02274 -0.01636 1.16293 D73 0.14823 -0.00136 0.00317 -0.08099 -0.07789 0.07034 D74 -2.86368 -0.00050 0.01226 -0.03217 -0.02005 -2.88374 D75 2.15134 -0.00086 -0.00158 -0.06633 -0.06794 2.08340 D76 -0.86057 0.00001 0.00751 -0.01751 -0.01011 -0.87068 D77 1.69546 -0.00179 -0.00048 -0.02743 -0.02810 1.66736 D78 -2.46610 -0.00009 -0.00193 -0.00325 -0.00538 -2.47148 D79 -0.42690 -0.00018 -0.00770 -0.00197 -0.00977 -0.43666 D80 -1.32049 -0.00168 -0.00086 -0.04030 -0.04121 -1.36170 D81 0.80114 0.00002 -0.00230 -0.01612 -0.01849 0.78265 D82 2.84034 -0.00007 -0.00808 -0.01483 -0.02288 2.81746 D83 -2.67621 0.00085 0.00037 0.05266 0.05296 -2.62326 D84 -0.28868 -0.00050 -0.00533 0.02827 0.02289 -0.26580 D85 1.66469 0.00106 -0.00150 0.05409 0.05276 1.71745 D86 1.44897 0.00038 0.00270 0.03654 0.03905 1.48802 D87 -2.44669 -0.00097 -0.00300 0.01215 0.00898 -2.43771 D88 -0.49331 0.00060 0.00084 0.03798 0.03885 -0.45446 D89 -0.54211 0.00037 0.00536 0.03525 0.04042 -0.50169 D90 1.84542 -0.00098 -0.00034 0.01085 0.01035 1.85577 D91 -2.48439 0.00059 0.00349 0.03668 0.04022 -2.44417 D92 2.27600 0.00025 -0.00973 0.01140 0.00150 2.27750 D93 -1.87503 -0.00031 -0.01122 0.00500 -0.00626 -1.88129 D94 0.10373 -0.00096 -0.00911 -0.00984 -0.01899 0.08474 D95 -0.99496 -0.00050 -0.01867 -0.03750 -0.05633 -1.05129 D96 1.13719 -0.00107 -0.02016 -0.04390 -0.06409 1.07310 D97 3.11596 -0.00171 -0.01805 -0.05874 -0.07682 3.03914 D98 3.10830 -0.00052 -0.00471 -0.03404 -0.03872 3.06958 D99 0.94797 -0.00126 -0.00318 -0.04641 -0.04973 0.89824 D100 -1.12404 0.00011 -0.00088 -0.03642 -0.03712 -1.16117 D101 0.72270 0.00010 -0.00086 -0.01360 -0.01447 0.70823 D102 -1.43763 -0.00064 0.00066 -0.02597 -0.02548 -1.46311 D103 2.77354 0.00073 0.00297 -0.01599 -0.01287 2.76067 D104 -1.19171 -0.00036 -0.00975 -0.01324 -0.02290 -1.21461 D105 2.93115 -0.00110 -0.00822 -0.02560 -0.03392 2.89723 D106 0.85913 0.00027 -0.00592 -0.01562 -0.02131 0.83782 D107 -0.88156 0.00095 0.00412 0.02302 0.02710 -0.85446 D108 -2.94369 0.00230 0.00802 0.03084 0.03881 -2.90487 D109 1.34312 0.00261 0.00312 0.04368 0.04666 1.38978 D110 1.46330 -0.00212 -0.00593 -0.00167 -0.00760 1.45570 D111 -0.59883 -0.00077 -0.00203 0.00615 0.00411 -0.59471 D112 -2.59520 -0.00046 -0.00693 0.01899 0.01196 -2.58324 D113 -2.88838 -0.00116 0.00484 -0.01197 -0.00710 -2.89549 D114 1.33268 0.00019 0.00874 -0.00415 0.00461 1.33728 D115 -0.66370 0.00050 0.00384 0.00870 0.01245 -0.65124 D116 -0.96647 0.00049 0.00444 -0.00214 0.00232 -0.96415 D117 1.12988 0.00036 0.00545 -0.00893 -0.00347 1.12642 D118 -3.13549 0.00091 0.00742 -0.00823 -0.00083 -3.13632 D119 1.26301 -0.00083 -0.00352 0.01523 0.01195 1.27496 D120 -2.92382 -0.00096 -0.00252 0.00844 0.00616 -2.91766 D121 -0.90601 -0.00041 -0.00055 0.00914 0.00880 -0.89721 D122 -3.00913 -0.00017 0.00169 -0.00315 -0.00163 -3.01075 D123 -0.91277 -0.00030 0.00270 -0.00994 -0.00741 -0.92019 D124 1.10504 0.00025 0.00467 -0.00924 -0.00478 1.10026 D125 -2.07668 -0.00008 0.01594 -0.08001 -0.06403 -2.14071 D126 2.01344 -0.00020 0.01737 -0.09434 -0.07703 1.93641 D127 -0.00550 -0.00116 0.01237 -0.08190 -0.06945 -0.07495 D128 2.58381 -0.00117 -0.02063 0.08117 0.06046 2.64427 D129 -1.60326 -0.00055 -0.01677 0.08493 0.06811 -1.53515 D130 0.42026 0.00131 -0.01134 0.07554 0.06405 0.48431 D131 1.08529 0.00010 -0.00400 0.01550 0.01153 1.09682 D132 -1.05173 0.00015 -0.00511 0.01846 0.01339 -1.03834 D133 -3.11410 0.00022 -0.00196 0.00769 0.00575 -3.10835 D134 -0.99960 -0.00013 -0.00811 0.02510 0.01699 -0.98261 D135 -3.13662 -0.00008 -0.00921 0.02806 0.01885 -3.11777 D136 1.08419 -0.00001 -0.00606 0.01729 0.01120 1.09540 D137 -3.06013 0.00026 -0.00204 0.01635 0.01435 -3.04578 D138 1.08603 0.00030 -0.00314 0.01931 0.01621 1.10225 D139 -0.97634 0.00038 0.00001 0.00854 0.00857 -0.96777 D140 -0.97767 -0.00002 0.00042 -0.02357 -0.02311 -1.00078 D141 1.12120 0.00037 0.00713 -0.03393 -0.02677 1.09443 D142 3.13975 0.00029 0.00444 -0.02917 -0.02467 3.11508 D143 1.15851 -0.00024 0.00226 -0.02801 -0.02575 1.13276 D144 -3.02580 0.00015 0.00897 -0.03836 -0.02941 -3.05521 D145 -1.00725 0.00007 0.00628 -0.03360 -0.02730 -1.03456 D146 -3.06404 -0.00037 -0.00132 -0.01670 -0.01800 -3.08204 D147 -0.96517 0.00002 0.00539 -0.02706 -0.02166 -0.98683 D148 1.05338 -0.00006 0.00270 -0.02230 -0.01956 1.03382 D149 -1.41845 0.00231 0.00260 0.03621 0.03888 -1.37958 D150 0.73573 -0.00021 0.00142 0.01718 0.01860 0.75433 D151 2.77213 0.00085 0.00362 0.02672 0.03029 2.80242 D152 2.75540 0.00197 -0.00148 0.04530 0.04390 2.79930 D153 -1.37361 -0.00055 -0.00267 0.02628 0.02362 -1.34998 D154 0.66280 0.00052 -0.00046 0.03581 0.03531 0.69811 D155 0.77317 0.00140 -0.00467 0.04616 0.04158 0.81475 D156 2.92735 -0.00112 -0.00585 0.02713 0.02130 2.94865 D157 -1.31943 -0.00005 -0.00365 0.03667 0.03298 -1.28644 D158 -1.02996 -0.00020 0.00861 -0.01969 -0.01093 -1.04089 D159 1.10168 -0.00028 0.00884 -0.02139 -0.01240 1.08928 D160 -3.08561 -0.00024 0.00699 -0.01665 -0.00951 -3.09512 D161 3.03019 0.00052 0.00860 -0.02136 -0.01290 3.01730 D162 -1.12136 0.00045 0.00882 -0.02306 -0.01437 -1.13573 D163 0.97454 0.00049 0.00697 -0.01832 -0.01148 0.96306 D164 0.95113 -0.00031 0.00611 -0.02138 -0.01529 0.93584 D165 3.08276 -0.00039 0.00633 -0.02308 -0.01677 3.06600 D166 -1.10453 -0.00035 0.00448 -0.01835 -0.01387 -1.11840 D167 -0.52852 0.00042 -0.00890 0.05995 0.05118 -0.47734 D168 1.57766 0.00081 -0.00866 0.06397 0.05530 1.63296 D169 -2.64237 0.00060 -0.00994 0.06532 0.05546 -2.58691 D170 0.88491 -0.00002 0.00242 -0.01703 -0.01470 0.87021 D171 2.93895 -0.00048 0.00613 -0.02908 -0.02300 2.91594 D172 -1.21898 0.00005 0.00269 -0.01470 -0.01201 -1.23099 D173 -1.22301 0.00031 0.00333 -0.01641 -0.01310 -1.23611 D174 0.83102 -0.00015 0.00704 -0.02846 -0.02140 0.80962 D175 2.95628 0.00039 0.00360 -0.01408 -0.01041 2.94587 D176 2.95192 -0.00010 0.00572 -0.02582 -0.02016 2.93176 D177 -1.27723 -0.00057 0.00943 -0.03787 -0.02846 -1.30569 D178 0.84803 -0.00003 0.00599 -0.02349 -0.01747 0.83056 D179 -0.79864 -0.00089 0.00651 -0.04209 -0.03544 -0.83408 D180 -2.90061 -0.00021 0.00583 -0.03676 -0.03085 -2.93147 D181 1.30952 -0.00016 0.00700 -0.03993 -0.03289 1.27663 Item Value Threshold Converged? Maximum Force 0.004958 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.247777 0.001800 NO RMS Displacement 0.066822 0.001200 NO Predicted change in Energy=-1.402385D-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 -2.162031 -1.121122 0.568455 2 6 0 -1.830067 -1.787882 -0.762443 3 6 0 -2.736730 -1.041567 -1.790584 4 6 0 -3.377122 0.095128 -0.953632 5 6 0 -3.590078 -0.598541 0.442864 6 6 0 -2.448819 1.360045 -0.899668 7 6 0 -1.301015 -0.737413 1.521405 8 6 0 0.196319 -0.789682 1.425335 9 6 0 -0.929813 1.105585 -0.805520 10 6 0 0.915585 0.549322 0.969056 11 6 0 2.251788 0.212206 0.202510 12 6 0 2.936668 1.476920 -0.350522 13 6 0 2.010842 2.297789 -1.242924 14 6 0 0.835714 2.783637 -0.403935 15 6 0 -0.011056 1.669546 0.308839 16 6 0 -0.750113 2.437268 1.426111 17 6 0 -4.088689 0.334770 1.551550 18 6 0 -4.627670 -1.743150 0.333778 19 8 0 -0.384965 0.585012 -1.770185 20 16 0 2.082387 -1.036164 -1.212673 21 6 0 3.293501 -2.283825 -0.612485 22 6 0 4.339657 -1.582970 0.244786 23 16 0 3.421094 -0.563494 1.453638 24 1 0 -0.775893 -1.699324 -1.019988 25 1 0 -2.063661 -2.858732 -0.719712 26 1 0 -3.515601 -1.695058 -2.190452 27 1 0 -2.158040 -0.654442 -2.628482 28 1 0 -4.337320 0.427868 -1.365394 29 1 0 -2.796791 2.044718 -0.126861 30 1 0 -2.562888 1.868935 -1.863257 31 1 0 -1.707921 -0.253332 2.404194 32 1 0 0.632024 -1.087549 2.381736 33 1 0 0.474606 -1.559316 0.705496 34 1 0 1.276795 1.059467 1.871680 35 1 0 3.239345 2.093376 0.505995 36 1 0 3.849792 1.180133 -0.873362 37 1 0 1.667696 1.708649 -2.096857 38 1 0 2.555531 3.164334 -1.635539 39 1 0 1.229846 3.439527 0.382792 40 1 0 0.153495 3.403531 -0.998697 41 1 0 -1.295791 3.292644 1.015045 42 1 0 -1.449437 1.824573 1.982219 43 1 0 -0.018508 2.835175 2.136080 44 1 0 -5.099890 0.684683 1.316675 45 1 0 -4.140065 -0.196864 2.507516 46 1 0 -3.461558 1.211857 1.695709 47 1 0 -4.335982 -2.528334 -0.364611 48 1 0 -4.766058 -2.210305 1.314233 49 1 0 -5.596649 -1.347048 0.010480 50 1 0 2.778338 -3.052715 -0.029213 51 1 0 3.742359 -2.749654 -1.495523 52 1 0 4.949269 -2.294084 0.810449 53 1 0 4.995758 -0.954672 -0.364180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4266361 0.1737208 0.1592794 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2564.8198274547 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2564.7383250482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.50D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003461 -0.000078 0.000313 Ang= 0.40 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 2902 261. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2923 2296. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88105322 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000686095 -0.001518373 0.000937488 2 6 0.000126408 0.000793943 -0.000821280 3 6 -0.000846993 -0.000075076 0.000274521 4 6 0.000504256 -0.000079112 0.000025654 5 6 0.000181399 0.001389164 -0.000862169 6 6 0.000237952 0.000571638 0.002435878 7 6 -0.000764720 0.001437730 -0.002319675 8 6 0.000721076 -0.000814633 -0.002370045 9 6 -0.002404501 0.001398903 -0.004119504 10 6 0.000433344 -0.002266800 -0.000221564 11 6 0.000852075 0.000922479 0.000569863 12 6 0.000005380 0.000106951 0.000946956 13 6 0.000224043 0.000363331 -0.000591562 14 6 0.000598550 -0.000013679 0.000058311 15 6 0.000585760 -0.000290374 0.000105683 16 6 0.000896592 -0.001478894 0.001472533 17 6 0.000649410 -0.000390530 -0.000150627 18 6 0.000030216 -0.000243685 -0.000148131 19 8 0.002845882 0.000387278 0.001531836 20 16 -0.001680129 -0.000586320 -0.000182669 21 6 0.000280982 0.000490367 0.000364383 22 6 -0.000983749 -0.000584182 -0.000037677 23 16 -0.001269767 -0.000796419 0.000592981 24 1 0.000424661 0.000042730 0.000300910 25 1 -0.000548230 0.000139069 0.000028549 26 1 0.000186239 -0.000216744 -0.000014427 27 1 -0.000205643 -0.000273771 0.000500908 28 1 -0.000021612 -0.000447873 0.000328647 29 1 -0.000085830 0.000193342 -0.000066167 30 1 -0.000662841 -0.000110284 -0.000005775 31 1 -0.001391287 0.000941224 -0.001134181 32 1 -0.000269335 0.000798862 0.000033642 33 1 0.001255636 0.000298953 0.000196933 34 1 0.000022816 0.000008321 0.001188339 35 1 0.000143843 0.000190881 -0.000437917 36 1 -0.000392445 0.000034746 -0.000899092 37 1 -0.000029733 0.000268974 0.000005881 38 1 0.000251949 -0.000235024 -0.000278371 39 1 0.000120231 -0.000003253 -0.000279015 40 1 0.000177302 -0.000117334 -0.000009937 41 1 -0.000002970 -0.000400919 0.000247884 42 1 -0.001273160 -0.000969452 0.003654646 43 1 -0.000161241 -0.000077239 0.000598368 44 1 0.000152366 0.000047753 -0.000197174 45 1 0.000084865 0.000289855 -0.000041903 46 1 0.000584026 0.001476723 -0.001297479 47 1 -0.000300584 -0.000208691 0.000391627 48 1 0.000068797 0.000007064 -0.000094001 49 1 -0.000068298 -0.000276514 0.000102075 50 1 -0.000110971 -0.000326547 -0.000372786 51 1 0.000014684 0.000050245 -0.000113154 52 1 -0.000050466 -0.000178580 -0.000116454 53 1 0.000177672 0.000329775 0.000288239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004119504 RMS 0.000873628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004653071 RMS 0.001087340 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= 2.99D-04 DEPred=-1.40D-03 R=-2.13D-01 Trust test=-2.13D-01 RLast= 3.75D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56102. Iteration 1 RMS(Cart)= 0.03734316 RMS(Int)= 0.00034639 Iteration 2 RMS(Cart)= 0.00071362 RMS(Int)= 0.00003278 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88210 -0.00039 -0.00053 0.00000 -0.00051 2.88159 R2 2.88342 -0.00221 -0.00168 0.00000 -0.00168 2.88174 R3 2.53300 -0.00013 -0.00089 0.00000 -0.00085 2.53216 R4 2.94949 0.00091 0.00139 0.00000 0.00141 2.95089 R5 2.05751 0.00023 -0.00047 0.00000 -0.00047 2.05704 R6 2.07277 -0.00020 0.00048 0.00000 0.00048 2.07325 R7 2.92918 -0.00026 -0.00097 0.00000 -0.00098 2.92820 R8 2.06455 0.00015 0.00076 0.00000 0.00076 2.06531 R9 2.05869 -0.00047 0.00027 0.00000 0.00027 2.05896 R10 2.97398 -0.00239 -0.00294 0.00000 -0.00291 2.97107 R11 2.96673 -0.00211 -0.00429 0.00000 -0.00430 2.96244 R12 2.07203 0.00025 0.00054 0.00000 0.00054 2.07257 R13 2.89620 -0.00035 -0.00108 0.00000 -0.00108 2.89512 R14 2.92671 0.00070 -0.00057 0.00000 -0.00057 2.92614 R15 2.91594 -0.00038 -0.00077 0.00000 -0.00078 2.91516 R16 2.05893 0.00018 -0.00003 0.00000 -0.00003 2.05890 R17 2.07051 0.00007 0.00017 0.00000 0.00017 2.07068 R18 2.83709 -0.00105 0.00205 0.00000 0.00205 2.83914 R19 2.05209 0.00147 0.00097 0.00000 0.00097 2.05306 R20 2.99893 -0.00465 -0.01028 0.00000 -0.01029 2.98865 R21 2.06428 0.00063 0.00108 0.00000 0.00108 2.06535 R22 2.05967 0.00084 -0.00053 0.00000 -0.00053 2.05914 R23 2.92997 -0.00301 0.00116 0.00000 0.00112 2.93108 R24 2.31322 0.00191 -0.00237 0.00000 -0.00237 2.31086 R25 2.97995 -0.00260 -0.00164 0.00000 -0.00165 2.97830 R26 3.01733 -0.00214 -0.00431 0.00000 -0.00434 3.01298 R27 2.07479 -0.00004 -0.00042 0.00000 -0.00042 2.07437 R28 2.91190 0.00041 -0.00136 0.00000 -0.00138 2.91052 R29 3.58045 -0.00061 -0.00330 0.00000 -0.00325 3.57720 R30 3.55264 -0.00121 0.00449 0.00000 0.00453 3.55717 R31 2.88291 -0.00032 0.00199 0.00000 0.00200 2.88491 R32 2.07462 0.00019 -0.00002 0.00000 -0.00002 2.07459 R33 2.06598 -0.00015 -0.00028 0.00000 -0.00028 2.06571 R34 2.87889 0.00008 0.00290 0.00000 0.00291 2.88180 R35 2.06494 -0.00027 0.00049 0.00000 0.00049 2.06543 R36 2.07159 0.00024 0.00086 0.00000 0.00086 2.07245 R37 2.96769 0.00134 -0.00177 0.00000 -0.00175 2.96594 R38 2.07394 0.00002 -0.00058 0.00000 -0.00058 2.07336 R39 2.07305 -0.00003 -0.00019 0.00000 -0.00019 2.07286 R40 2.91772 -0.00023 -0.00137 0.00000 -0.00137 2.91634 R41 2.06872 -0.00004 -0.00063 0.00000 -0.00063 2.06809 R42 2.04729 0.00395 0.00390 0.00000 0.00390 2.05119 R43 2.06805 -0.00018 -0.00019 0.00000 -0.00019 2.06786 R44 2.07021 -0.00012 -0.00033 0.00000 -0.00033 2.06988 R45 2.06935 0.00009 0.00000 0.00000 0.00000 2.06936 R46 2.05569 0.00196 0.00203 0.00000 0.00203 2.05771 R47 2.06088 -0.00004 0.00091 0.00000 0.00091 2.06179 R48 2.06895 -0.00010 -0.00052 0.00000 -0.00052 2.06843 R49 2.07038 0.00020 0.00056 0.00000 0.00056 2.07094 R50 3.47611 -0.00017 -0.00332 0.00000 -0.00334 3.47278 R51 2.87869 -0.00021 0.00106 0.00000 0.00101 2.87969 R52 2.06732 -0.00032 0.00031 0.00000 0.00031 2.06763 R53 2.06856 0.00000 0.00051 0.00000 0.00051 2.06907 R54 3.45588 -0.00031 -0.00057 0.00000 -0.00060 3.45528 R55 2.06775 -0.00019 0.00052 0.00000 0.00052 2.06827 R56 2.06669 -0.00017 0.00025 0.00000 0.00025 2.06694 A1 1.85627 0.00029 0.00130 0.00000 0.00128 1.85755 A2 2.22147 0.00256 0.00018 0.00000 0.00022 2.22170 A3 2.16719 -0.00281 -0.00114 0.00000 -0.00116 2.16603 A4 1.81249 -0.00028 -0.00015 0.00000 -0.00013 1.81236 A5 1.96232 0.00001 -0.00325 0.00000 -0.00325 1.95907 A6 1.92459 -0.00002 0.00197 0.00000 0.00195 1.92654 A7 1.94735 0.00031 0.00266 0.00000 0.00267 1.95003 A8 1.94848 0.00003 0.00087 0.00000 0.00084 1.94932 A9 1.87006 -0.00005 -0.00197 0.00000 -0.00196 1.86810 A10 1.80797 -0.00079 0.00129 0.00000 0.00130 1.80927 A11 1.94896 0.00073 0.00002 0.00000 -0.00001 1.94895 A12 1.94764 -0.00026 0.00453 0.00000 0.00456 1.95220 A13 1.91956 0.00004 -0.00417 0.00000 -0.00416 1.91540 A14 1.95429 0.00061 0.00329 0.00000 0.00329 1.95758 A15 1.88572 -0.00030 -0.00476 0.00000 -0.00476 1.88096 A16 1.78422 0.00060 0.00018 0.00000 0.00017 1.78439 A17 1.94456 0.00219 0.00573 0.00000 0.00570 1.95026 A18 1.96228 -0.00057 -0.00358 0.00000 -0.00356 1.95872 A19 1.98739 -0.00334 -0.00389 0.00000 -0.00382 1.98357 A20 1.92676 0.00063 0.00269 0.00000 0.00267 1.92944 A21 1.86107 0.00041 -0.00117 0.00000 -0.00120 1.85987 A22 1.66830 0.00056 0.00420 0.00000 0.00424 1.67254 A23 2.04149 -0.00096 -0.00777 0.00000 -0.00779 2.03371 A24 1.96027 -0.00003 0.00091 0.00000 0.00090 1.96116 A25 2.00152 -0.00056 -0.00139 0.00000 -0.00139 2.00012 A26 1.93254 -0.00041 -0.00205 0.00000 -0.00208 1.93046 A27 1.85777 0.00124 0.00560 0.00000 0.00561 1.86338 A28 2.03904 0.00245 0.01011 0.00000 0.01016 2.04920 A29 1.91968 -0.00183 -0.00080 0.00000 -0.00083 1.91886 A30 1.85712 0.00050 -0.00258 0.00000 -0.00256 1.85456 A31 1.95493 -0.00089 -0.00618 0.00000 -0.00617 1.94875 A32 1.80569 -0.00029 0.00194 0.00000 0.00190 1.80759 A33 1.87410 0.00012 -0.00330 0.00000 -0.00329 1.87081 A34 2.19591 0.00310 -0.00106 0.00000 -0.00102 2.19489 A35 2.05428 -0.00120 0.00034 0.00000 0.00034 2.05461 A36 2.02779 -0.00185 -0.00001 0.00000 -0.00002 2.02777 A37 2.02757 -0.00327 -0.01282 0.00000 -0.01277 2.01480 A38 1.92972 0.00042 0.00358 0.00000 0.00365 1.93337 A39 1.89810 0.00210 0.00527 0.00000 0.00521 1.90332 A40 1.87656 -0.00067 -0.00451 0.00000 -0.00452 1.87205 A41 1.86522 0.00211 0.01156 0.00000 0.01154 1.87676 A42 1.85860 -0.00046 -0.00227 0.00000 -0.00226 1.85634 A43 2.17390 -0.00442 0.00044 0.00000 0.00055 2.17446 A44 2.04903 0.00369 0.00228 0.00000 0.00240 2.05143 A45 2.04579 0.00084 0.00151 0.00000 0.00163 2.04742 A46 1.92136 0.00064 0.00945 0.00000 0.00945 1.93081 A47 2.03512 -0.00046 -0.00151 0.00000 -0.00140 2.03372 A48 1.88050 -0.00193 -0.01175 0.00000 -0.01173 1.86878 A49 2.02722 0.00048 0.00522 0.00000 0.00524 2.03247 A50 1.79281 0.00021 0.00130 0.00000 0.00127 1.79408 A51 1.77713 0.00086 -0.00648 0.00000 -0.00646 1.77067 A52 1.95586 0.00085 -0.00397 0.00000 -0.00395 1.95191 A53 2.01327 -0.00101 -0.00108 0.00000 -0.00111 2.01216 A54 1.86684 -0.00153 -0.00071 0.00000 -0.00075 1.86609 A55 1.88857 0.00001 -0.00144 0.00000 -0.00144 1.88712 A56 1.87659 0.00092 0.00143 0.00000 0.00142 1.87801 A57 1.85545 0.00090 0.00653 0.00000 0.00663 1.86208 A58 1.96258 -0.00069 0.00016 0.00000 0.00015 1.96273 A59 1.87906 0.00014 0.00142 0.00000 0.00142 1.88048 A60 1.89659 0.00111 -0.00069 0.00000 -0.00068 1.89591 A61 1.89817 0.00024 0.00178 0.00000 0.00179 1.89996 A62 1.95324 -0.00052 -0.00107 0.00000 -0.00108 1.95217 A63 1.87054 -0.00024 -0.00160 0.00000 -0.00160 1.86894 A64 1.89396 -0.00049 0.00471 0.00000 0.00475 1.89871 A65 1.93650 0.00020 -0.00064 0.00000 -0.00065 1.93586 A66 1.91060 0.00005 -0.00014 0.00000 -0.00015 1.91044 A67 1.93916 -0.00011 -0.00135 0.00000 -0.00137 1.93779 A68 1.90542 0.00055 0.00043 0.00000 0.00043 1.90585 A69 1.87793 -0.00017 -0.00309 0.00000 -0.00309 1.87485 A70 2.02598 0.00034 0.00277 0.00000 0.00280 2.02878 A71 1.88426 -0.00035 0.00106 0.00000 0.00105 1.88531 A72 1.94049 -0.00011 -0.00209 0.00000 -0.00209 1.93840 A73 1.86738 0.00028 -0.00045 0.00000 -0.00045 1.86692 A74 1.88770 -0.00023 -0.00095 0.00000 -0.00097 1.88673 A75 1.84864 0.00007 -0.00055 0.00000 -0.00054 1.84809 A76 1.96696 0.00147 0.00955 0.00000 0.00956 1.97653 A77 1.82486 -0.00048 0.00081 0.00000 0.00082 1.82568 A78 2.00127 -0.00221 -0.00810 0.00000 -0.00811 1.99316 A79 1.95246 -0.00074 -0.00135 0.00000 -0.00136 1.95110 A80 1.90438 -0.00121 -0.00929 0.00000 -0.00928 1.89511 A81 1.80676 0.00334 0.00878 0.00000 0.00877 1.81553 A82 1.93414 -0.00007 0.00016 0.00000 0.00016 1.93429 A83 1.98146 -0.00099 -0.00058 0.00000 -0.00058 1.98088 A84 1.90736 0.00063 -0.00170 0.00000 -0.00170 1.90566 A85 1.88902 0.00024 0.00087 0.00000 0.00087 1.88989 A86 1.86788 0.00021 0.00143 0.00000 0.00143 1.86931 A87 1.87984 0.00003 -0.00003 0.00000 -0.00003 1.87981 A88 1.91741 0.00011 -0.00236 0.00000 -0.00236 1.91505 A89 1.92958 0.00019 0.00242 0.00000 0.00242 1.93200 A90 1.98156 -0.00068 -0.00199 0.00000 -0.00199 1.97957 A91 1.87437 0.00012 0.00151 0.00000 0.00151 1.87588 A92 1.87865 0.00030 0.00160 0.00000 0.00160 1.88026 A93 1.87842 0.00000 -0.00098 0.00000 -0.00098 1.87744 A94 1.98015 0.00073 -0.00126 0.00000 -0.00126 1.97889 A95 1.91447 -0.00026 -0.00293 0.00000 -0.00293 1.91154 A96 1.92422 0.00019 0.00432 0.00000 0.00432 1.92854 A97 1.87558 -0.00025 -0.00009 0.00000 -0.00009 1.87549 A98 1.88376 -0.00043 -0.00085 0.00000 -0.00085 1.88291 A99 1.88255 -0.00002 0.00083 0.00000 0.00083 1.88338 A100 1.71563 -0.00063 -0.00284 0.00000 -0.00255 1.71308 A101 1.90045 0.00012 -0.00188 0.00000 -0.00181 1.89864 A102 1.91838 -0.00031 0.00287 0.00000 0.00286 1.92124 A103 1.87068 -0.00001 0.00268 0.00000 0.00265 1.87333 A104 1.92486 0.00006 -0.00236 0.00000 -0.00236 1.92251 A105 1.94783 0.00014 0.00159 0.00000 0.00156 1.94938 A106 1.90086 -0.00001 -0.00269 0.00000 -0.00268 1.89818 A107 1.85827 0.00025 0.00323 0.00000 0.00329 1.86156 A108 1.95469 -0.00021 -0.00039 0.00000 -0.00040 1.95428 A109 1.94223 0.00028 -0.00337 0.00000 -0.00337 1.93886 A110 1.87591 -0.00006 0.00240 0.00000 0.00237 1.87829 A111 1.92745 -0.00011 0.00117 0.00000 0.00116 1.92861 A112 1.90391 -0.00015 -0.00269 0.00000 -0.00268 1.90123 A113 1.67349 -0.00065 0.00193 0.00000 0.00218 1.67568 D1 0.47369 -0.00022 -0.00655 0.00000 -0.00658 0.46712 D2 2.58143 -0.00002 -0.00517 0.00000 -0.00517 2.57626 D3 -1.61602 -0.00009 -0.00845 0.00000 -0.00846 -1.62447 D4 -2.38089 0.00019 -0.00762 0.00000 -0.00767 -2.38856 D5 -0.27316 0.00040 -0.00625 0.00000 -0.00626 -0.27942 D6 1.81258 0.00033 -0.00953 0.00000 -0.00955 1.80303 D7 -0.83844 0.00010 0.00616 0.00000 0.00618 -0.83226 D8 -2.95664 0.00081 0.00839 0.00000 0.00839 -2.94825 D9 1.17081 -0.00009 0.00624 0.00000 0.00624 1.17704 D10 2.02744 0.00079 0.00745 0.00000 0.00750 2.03494 D11 -0.09077 0.00150 0.00969 0.00000 0.00971 -0.08106 D12 -2.24651 0.00060 0.00753 0.00000 0.00756 -2.23895 D13 0.08985 0.00004 0.00854 0.00000 0.00853 0.09839 D14 3.11738 0.00047 0.00106 0.00000 0.00108 3.11846 D15 -2.71723 -0.00016 0.00687 0.00000 0.00684 -2.71039 D16 0.31029 0.00027 -0.00061 0.00000 -0.00061 0.30968 D17 0.11104 -0.00019 0.00269 0.00000 0.00271 0.11376 D18 -1.95396 -0.00013 0.00686 0.00000 0.00688 -1.94709 D19 2.21662 -0.00008 0.00979 0.00000 0.00981 2.22643 D20 -2.00674 -0.00019 0.00528 0.00000 0.00528 -2.00146 D21 2.21144 -0.00013 0.00944 0.00000 0.00944 2.22088 D22 0.09884 -0.00008 0.01238 0.00000 0.01237 0.11121 D23 2.18442 -0.00037 0.00537 0.00000 0.00537 2.18980 D24 0.11941 -0.00031 0.00954 0.00000 0.00954 0.12895 D25 -1.99318 -0.00025 0.01247 0.00000 0.01247 -1.98072 D26 -0.63203 0.00038 0.00181 0.00000 0.00182 -0.63021 D27 1.49707 -0.00212 0.00019 0.00000 0.00025 1.49732 D28 -2.69805 -0.00045 0.00021 0.00000 0.00024 -2.69782 D29 1.45325 0.00082 0.00054 0.00000 0.00052 1.45377 D30 -2.70084 -0.00169 -0.00108 0.00000 -0.00105 -2.70189 D31 -0.61278 -0.00001 -0.00107 0.00000 -0.00106 -0.61384 D32 -2.73310 0.00086 -0.00614 0.00000 -0.00615 -2.73926 D33 -0.60400 -0.00164 -0.00776 0.00000 -0.00773 -0.61173 D34 1.48406 0.00003 -0.00774 0.00000 -0.00774 1.47632 D35 0.88763 0.00003 -0.00471 0.00000 -0.00471 0.88293 D36 3.03652 -0.00100 -0.01186 0.00000 -0.01186 3.02466 D37 -1.14425 -0.00009 -0.00707 0.00000 -0.00707 -1.15133 D38 -1.21189 -0.00130 -0.00975 0.00000 -0.00974 -1.22164 D39 0.93699 -0.00233 -0.01690 0.00000 -0.01689 0.92010 D40 3.03941 -0.00142 -0.01212 0.00000 -0.01211 3.02730 D41 2.97870 -0.00001 -0.00752 0.00000 -0.00752 2.97118 D42 -1.15560 -0.00103 -0.01468 0.00000 -0.01467 -1.17027 D43 0.94681 -0.00012 -0.00989 0.00000 -0.00989 0.93693 D44 -0.65372 -0.00036 -0.01079 0.00000 -0.01076 -0.66447 D45 -2.90717 0.00049 -0.01013 0.00000 -0.01013 -2.91729 D46 1.35139 0.00100 -0.00446 0.00000 -0.00445 1.34695 D47 1.35310 -0.00026 -0.00922 0.00000 -0.00918 1.34393 D48 -0.90035 0.00059 -0.00856 0.00000 -0.00854 -0.90889 D49 -2.92497 0.00110 -0.00289 0.00000 -0.00286 -2.92784 D50 -2.80079 -0.00127 -0.00909 0.00000 -0.00905 -2.80984 D51 1.22894 -0.00043 -0.00843 0.00000 -0.00842 1.22052 D52 -0.79569 0.00009 -0.00275 0.00000 -0.00274 -0.79842 D53 3.08412 -0.00039 -0.00983 0.00000 -0.00982 3.07430 D54 -1.13343 -0.00006 -0.00795 0.00000 -0.00795 -1.14137 D55 0.97962 -0.00040 -0.00885 0.00000 -0.00884 0.97078 D56 1.15145 -0.00007 -0.00906 0.00000 -0.00908 1.14238 D57 -3.06609 0.00026 -0.00719 0.00000 -0.00720 -3.07329 D58 -0.95305 -0.00008 -0.00808 0.00000 -0.00809 -0.96114 D59 -0.99180 -0.00010 -0.00966 0.00000 -0.00965 -1.00145 D60 1.07385 0.00024 -0.00779 0.00000 -0.00778 1.06607 D61 -3.09630 -0.00010 -0.00868 0.00000 -0.00867 -3.10497 D62 -0.79334 -0.00020 -0.00387 0.00000 -0.00389 -0.79722 D63 1.30418 -0.00022 -0.00689 0.00000 -0.00691 1.29727 D64 -2.90839 -0.00029 -0.00505 0.00000 -0.00507 -2.91346 D65 1.04859 0.00024 0.00051 0.00000 0.00052 1.04911 D66 -3.13708 0.00021 -0.00251 0.00000 -0.00250 -3.13958 D67 -1.06646 0.00014 -0.00068 0.00000 -0.00066 -1.06712 D68 -3.04859 0.00012 0.00124 0.00000 0.00125 -3.04734 D69 -0.95107 0.00010 -0.00178 0.00000 -0.00177 -0.95285 D70 1.11954 0.00003 0.00006 0.00000 0.00007 1.11961 D71 -2.16618 0.00266 0.04162 0.00000 0.04161 -2.12458 D72 1.16293 0.00175 0.00918 0.00000 0.00917 1.17210 D73 0.07034 0.00139 0.04370 0.00000 0.04371 0.11405 D74 -2.88374 0.00048 0.01125 0.00000 0.01128 -2.87245 D75 2.08340 0.00096 0.03812 0.00000 0.03813 2.12152 D76 -0.87068 0.00005 0.00567 0.00000 0.00570 -0.86499 D77 1.66736 0.00324 0.01576 0.00000 0.01581 1.68317 D78 -2.47148 0.00018 0.00302 0.00000 0.00306 -2.46842 D79 -0.43666 0.00110 0.00548 0.00000 0.00550 -0.43116 D80 -1.36170 0.00279 0.02312 0.00000 0.02314 -1.33856 D81 0.78265 -0.00027 0.01038 0.00000 0.01039 0.79304 D82 2.81746 0.00064 0.01284 0.00000 0.01283 2.83030 D83 -2.62326 -0.00232 -0.02971 0.00000 -0.02970 -2.65295 D84 -0.26580 -0.00138 -0.01284 0.00000 -0.01283 -0.27863 D85 1.71745 -0.00188 -0.02960 0.00000 -0.02962 1.68783 D86 1.48802 0.00002 -0.02191 0.00000 -0.02186 1.46615 D87 -2.43771 0.00097 -0.00504 0.00000 -0.00500 -2.44271 D88 -0.45446 0.00047 -0.02179 0.00000 -0.02179 -0.47625 D89 -0.50169 -0.00015 -0.02268 0.00000 -0.02264 -0.52433 D90 1.85577 0.00080 -0.00581 0.00000 -0.00578 1.84999 D91 -2.44417 0.00030 -0.02257 0.00000 -0.02257 -2.46674 D92 2.27750 0.00028 -0.00084 0.00000 -0.00080 2.27670 D93 -1.88129 -0.00011 0.00351 0.00000 0.00352 -1.87777 D94 0.08474 0.00255 0.01065 0.00000 0.01066 0.09540 D95 -1.05129 0.00147 0.03160 0.00000 0.03164 -1.01965 D96 1.07310 0.00108 0.03596 0.00000 0.03596 1.10906 D97 3.03914 0.00374 0.04310 0.00000 0.04310 3.08223 D98 3.06958 0.00129 0.02172 0.00000 0.02169 3.09128 D99 0.89824 0.00138 0.02790 0.00000 0.02792 0.92616 D100 -1.16117 0.00193 0.02083 0.00000 0.02076 -1.14040 D101 0.70823 0.00081 0.00812 0.00000 0.00812 0.71635 D102 -1.46311 0.00091 0.01429 0.00000 0.01434 -1.44877 D103 2.76067 0.00145 0.00722 0.00000 0.00719 2.76786 D104 -1.21461 -0.00055 0.01285 0.00000 0.01284 -1.20177 D105 2.89723 -0.00045 0.01903 0.00000 0.01907 2.91630 D106 0.83782 0.00010 0.01196 0.00000 0.01191 0.84974 D107 -0.85446 -0.00146 -0.01521 0.00000 -0.01521 -0.86967 D108 -2.90487 -0.00133 -0.02177 0.00000 -0.02178 -2.92665 D109 1.38978 -0.00425 -0.02618 0.00000 -0.02616 1.36363 D110 1.45570 -0.00043 0.00426 0.00000 0.00427 1.45997 D111 -0.59471 -0.00029 -0.00231 0.00000 -0.00230 -0.59701 D112 -2.58324 -0.00321 -0.00671 0.00000 -0.00668 -2.58992 D113 -2.89549 0.00054 0.00399 0.00000 0.00399 -2.89150 D114 1.33728 0.00067 -0.00258 0.00000 -0.00258 1.33470 D115 -0.65124 -0.00224 -0.00699 0.00000 -0.00696 -0.65821 D116 -0.96415 -0.00022 -0.00130 0.00000 -0.00131 -0.96546 D117 1.12642 -0.00025 0.00195 0.00000 0.00194 1.12836 D118 -3.13632 0.00011 0.00047 0.00000 0.00046 -3.13586 D119 1.27496 -0.00091 -0.00670 0.00000 -0.00676 1.26820 D120 -2.91766 -0.00094 -0.00346 0.00000 -0.00352 -2.92118 D121 -0.89721 -0.00058 -0.00494 0.00000 -0.00499 -0.90220 D122 -3.01075 0.00060 0.00091 0.00000 0.00096 -3.00979 D123 -0.92019 0.00057 0.00416 0.00000 0.00421 -0.91598 D124 1.10026 0.00093 0.00268 0.00000 0.00273 1.10299 D125 -2.14071 0.00118 0.03592 0.00000 0.03591 -2.10480 D126 1.93641 0.00080 0.04322 0.00000 0.04323 1.97964 D127 -0.07495 -0.00071 0.03896 0.00000 0.03894 -0.03601 D128 2.64427 -0.00100 -0.03392 0.00000 -0.03389 2.61038 D129 -1.53515 -0.00034 -0.03821 0.00000 -0.03820 -1.57335 D130 0.48431 0.00054 -0.03594 0.00000 -0.03590 0.44841 D131 1.09682 -0.00063 -0.00647 0.00000 -0.00648 1.09035 D132 -1.03834 -0.00029 -0.00751 0.00000 -0.00752 -1.04586 D133 -3.10835 -0.00024 -0.00323 0.00000 -0.00323 -3.11158 D134 -0.98261 -0.00054 -0.00953 0.00000 -0.00953 -0.99214 D135 -3.11777 -0.00020 -0.01057 0.00000 -0.01058 -3.12835 D136 1.09540 -0.00014 -0.00629 0.00000 -0.00629 1.08911 D137 -3.04578 -0.00008 -0.00805 0.00000 -0.00806 -3.05384 D138 1.10225 0.00026 -0.00909 0.00000 -0.00910 1.09315 D139 -0.96777 0.00032 -0.00481 0.00000 -0.00481 -0.97258 D140 -1.00078 -0.00018 0.01297 0.00000 0.01295 -0.98783 D141 1.09443 0.00015 0.01502 0.00000 0.01501 1.10944 D142 3.11508 -0.00003 0.01384 0.00000 0.01383 3.12891 D143 1.13276 -0.00033 0.01445 0.00000 0.01444 1.14720 D144 -3.05521 0.00000 0.01650 0.00000 0.01650 -3.03871 D145 -1.03456 -0.00018 0.01532 0.00000 0.01532 -1.01924 D146 -3.08204 -0.00026 0.01010 0.00000 0.01009 -3.07195 D147 -0.98683 0.00006 0.01215 0.00000 0.01215 -0.97468 D148 1.03382 -0.00012 0.01097 0.00000 0.01097 1.04479 D149 -1.37958 -0.00083 -0.02181 0.00000 -0.02183 -1.40141 D150 0.75433 0.00024 -0.01043 0.00000 -0.01044 0.74389 D151 2.80242 0.00038 -0.01699 0.00000 -0.01698 2.78544 D152 2.79930 -0.00081 -0.02463 0.00000 -0.02465 2.77465 D153 -1.34998 0.00025 -0.01325 0.00000 -0.01326 -1.36324 D154 0.69811 0.00040 -0.01981 0.00000 -0.01980 0.67831 D155 0.81475 -0.00091 -0.02332 0.00000 -0.02334 0.79140 D156 2.94865 0.00015 -0.01195 0.00000 -0.01195 2.93670 D157 -1.28644 0.00029 -0.01850 0.00000 -0.01849 -1.30494 D158 -1.04089 -0.00010 0.00613 0.00000 0.00609 -1.03479 D159 1.08928 -0.00055 0.00696 0.00000 0.00692 1.09620 D160 -3.09512 -0.00071 0.00534 0.00000 0.00530 -3.08983 D161 3.01730 0.00067 0.00724 0.00000 0.00727 3.02456 D162 -1.13573 0.00022 0.00806 0.00000 0.00809 -1.12763 D163 0.96306 0.00006 0.00644 0.00000 0.00647 0.96953 D164 0.93584 0.00032 0.00858 0.00000 0.00858 0.94442 D165 3.06600 -0.00013 0.00941 0.00000 0.00941 3.07541 D166 -1.11840 -0.00029 0.00778 0.00000 0.00779 -1.11062 D167 -0.47734 0.00060 -0.02871 0.00000 -0.02875 -0.50609 D168 1.63296 0.00056 -0.03103 0.00000 -0.03103 1.60193 D169 -2.58691 0.00037 -0.03111 0.00000 -0.03114 -2.61805 D170 0.87021 -0.00008 0.00825 0.00000 0.00828 0.87849 D171 2.91594 -0.00011 0.01290 0.00000 0.01292 2.92887 D172 -1.23099 -0.00025 0.00674 0.00000 0.00674 -1.22425 D173 -1.23611 0.00019 0.00735 0.00000 0.00736 -1.22875 D174 0.80962 0.00015 0.01201 0.00000 0.01200 0.82162 D175 2.94587 0.00001 0.00584 0.00000 0.00582 2.95169 D176 2.93176 0.00008 0.01131 0.00000 0.01133 2.94309 D177 -1.30569 0.00004 0.01597 0.00000 0.01598 -1.28972 D178 0.83056 -0.00010 0.00980 0.00000 0.00979 0.84035 D179 -0.83408 -0.00009 0.01988 0.00000 0.01985 -0.81423 D180 -2.93147 0.00006 0.01731 0.00000 0.01730 -2.91417 D181 1.27663 0.00033 0.01845 0.00000 0.01845 1.29508 Item Value Threshold Converged? Maximum Force 0.004653 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.138667 0.001800 NO RMS Displacement 0.037429 0.001200 NO Predicted change in Energy=-5.001366D-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 -2.165203 -1.124164 0.569140 2 6 0 -1.852324 -1.810307 -0.756207 3 6 0 -2.763568 -1.068880 -1.784967 4 6 0 -3.383549 0.086247 -0.958911 5 6 0 -3.585665 -0.582432 0.449600 6 6 0 -2.449828 1.345144 -0.929230 7 6 0 -1.292639 -0.743115 1.511968 8 6 0 0.204206 -0.809993 1.401450 9 6 0 -0.930007 1.099913 -0.830609 10 6 0 0.912853 0.530757 0.952647 11 6 0 2.263431 0.220539 0.201898 12 6 0 2.942068 1.504693 -0.310507 13 6 0 2.021356 2.335365 -1.200940 14 6 0 0.817762 2.784671 -0.379323 15 6 0 -0.021577 1.646554 0.301529 16 6 0 -0.784645 2.369565 1.431414 17 6 0 -4.046718 0.377498 1.551001 18 6 0 -4.642207 -1.711639 0.370248 19 8 0 -0.379185 0.572681 -1.786639 20 16 0 2.123751 -0.989946 -1.246744 21 6 0 3.281012 -2.275025 -0.625044 22 6 0 4.328830 -1.606575 0.256674 23 16 0 3.419387 -0.571583 1.458736 24 1 0 -0.799457 -1.733341 -1.021654 25 1 0 -2.092020 -2.879390 -0.698963 26 1 0 -3.556392 -1.718873 -2.163647 27 1 0 -2.195886 -0.703839 -2.640311 28 1 0 -4.344876 0.419582 -1.368316 29 1 0 -2.794261 2.045433 -0.168955 30 1 0 -2.568194 1.837865 -1.900777 31 1 0 -1.686449 -0.243955 2.392927 32 1 0 0.650177 -1.109645 2.353201 33 1 0 0.473507 -1.580972 0.680061 34 1 0 1.252869 1.036767 1.865502 35 1 0 3.226206 2.104691 0.563846 36 1 0 3.866335 1.229616 -0.825272 37 1 0 1.706381 1.763641 -2.077595 38 1 0 2.561676 3.218828 -1.561881 39 1 0 1.179949 3.439236 0.423272 40 1 0 0.135784 3.397273 -0.981684 41 1 0 -1.347626 3.221400 1.037577 42 1 0 -1.473273 1.725725 1.969416 43 1 0 -0.065474 2.765826 2.154731 44 1 0 -5.050819 0.749583 1.320586 45 1 0 -4.100202 -0.137612 2.515859 46 1 0 -3.393711 1.240044 1.674636 47 1 0 -4.370925 -2.510613 -0.321445 48 1 0 -4.770296 -2.162891 1.359210 49 1 0 -5.611551 -1.308767 0.055527 50 1 0 2.732537 -3.029306 -0.052867 51 1 0 3.733992 -2.755994 -1.498139 52 1 0 4.913123 -2.337569 0.824244 53 1 0 5.010611 -0.992632 -0.338809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4274150 0.1733170 0.1592565 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2564.4982918627 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2564.4166340344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001544 -0.000029 0.000112 Ang= 0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001917 0.000049 -0.000201 Ang= -0.22 deg. 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. Inv3: Mode=1 IEnd= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2914 388. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2892 263. Error on total polarization charges = 0.00821 SCF Done: E(RB3LYP) = -1651.88188900 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 0.001021992 -0.001898728 0.001105781 2 6 0.000047467 0.000718307 -0.001267763 3 6 -0.000414178 0.000145479 0.000284888 4 6 0.000871245 0.000583279 0.000192851 5 6 -0.000214054 0.001043237 -0.000274110 6 6 -0.000505268 0.000803871 -0.000284212 7 6 0.000505524 0.001256352 -0.000791121 8 6 -0.000025403 -0.001047900 -0.001092814 9 6 -0.000742973 0.001858180 0.000883344 10 6 0.000481723 -0.000833148 -0.000874058 11 6 -0.000455895 0.000592018 0.000980531 12 6 -0.000058279 0.000078801 0.000378706 13 6 -0.000242720 0.000137113 -0.000014235 14 6 0.000239300 0.000269707 -0.000321117 15 6 -0.000273346 -0.001071901 -0.000074514 16 6 -0.000044758 -0.000467861 0.000713510 17 6 -0.000098264 -0.000660809 -0.000442769 18 6 0.000074284 0.000133998 0.000217966 19 8 0.003677173 -0.000947775 -0.000269316 20 16 -0.001979362 -0.000415587 0.001616951 21 6 0.000455172 0.001170784 0.000813708 22 6 0.000178506 -0.000920296 -0.000479209 23 16 -0.000940854 -0.001679448 0.000309975 24 1 0.000763179 0.000027848 -0.000527744 25 1 -0.000815263 0.000131599 -0.000083980 26 1 0.000457546 0.000021889 0.000024140 27 1 -0.000011926 0.000533843 0.000002548 28 1 -0.000083735 -0.000073807 0.000462602 29 1 -0.000329921 -0.000248096 0.000041874 30 1 -0.000351490 0.000041108 -0.000139172 31 1 -0.000362069 0.000482289 -0.000527857 32 1 -0.000479398 0.000128410 0.000327122 33 1 0.001378829 -0.000365853 -0.000350487 34 1 0.000531817 0.000469791 0.000561335 35 1 -0.000130503 0.000056632 -0.000452469 36 1 -0.000135498 0.000013132 -0.000880863 37 1 -0.000029102 -0.000061466 0.000330801 38 1 0.000068491 -0.000292353 0.000067048 39 1 0.000277296 0.000197705 -0.000333666 40 1 0.000116751 0.000041503 -0.000297907 41 1 -0.000220923 -0.000135892 -0.000018822 42 1 -0.000250086 -0.000245940 0.000642580 43 1 -0.000441891 0.000096838 0.000397487 44 1 -0.000197933 0.000241307 -0.000128519 45 1 0.000105507 0.000059311 0.000078265 46 1 -0.000100570 0.000186998 -0.000269777 47 1 -0.000409379 -0.000056626 0.000378010 48 1 -0.000052712 -0.000161694 0.000225125 49 1 0.000001581 0.000078620 -0.000089323 50 1 -0.000243524 -0.000518762 -0.000407561 51 1 -0.000126945 0.000215945 -0.000409641 52 1 -0.000361335 -0.000127141 -0.000018860 53 1 -0.000123826 0.000415187 0.000084738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677173 RMS 0.000647427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004045686 RMS 0.000589976 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 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00260 0.00277 0.00286 Eigenvalues --- 0.00353 0.00425 0.00451 0.00639 0.00748 Eigenvalues --- 0.00923 0.01107 0.01283 0.01394 0.01601 Eigenvalues --- 0.01726 0.02226 0.02320 0.02781 0.03103 Eigenvalues --- 0.03342 0.03693 0.03921 0.04026 0.04053 Eigenvalues --- 0.04124 0.04250 0.04390 0.04551 0.04782 Eigenvalues --- 0.04798 0.04826 0.04931 0.04963 0.05041 Eigenvalues --- 0.05138 0.05203 0.05207 0.05274 0.05464 Eigenvalues --- 0.05578 0.05592 0.05616 0.05627 0.05767 Eigenvalues --- 0.05818 0.05856 0.05915 0.06165 0.06378 Eigenvalues --- 0.06749 0.06854 0.06898 0.07573 0.07732 Eigenvalues --- 0.07781 0.07850 0.08154 0.08254 0.08693 Eigenvalues --- 0.08904 0.09290 0.09395 0.09674 0.09764 Eigenvalues --- 0.09968 0.10119 0.10362 0.10598 0.10848 Eigenvalues --- 0.10993 0.11103 0.11311 0.11978 0.12538 Eigenvalues --- 0.12844 0.13720 0.14773 0.15792 0.15830 Eigenvalues --- 0.15897 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16245 0.17164 Eigenvalues --- 0.18534 0.18970 0.19846 0.20432 0.20615 Eigenvalues --- 0.21419 0.21581 0.22188 0.23516 0.24278 Eigenvalues --- 0.24695 0.24820 0.25321 0.25335 0.25431 Eigenvalues --- 0.26015 0.26328 0.26997 0.27230 0.27553 Eigenvalues --- 0.27738 0.27935 0.28499 0.28771 0.29244 Eigenvalues --- 0.29277 0.29617 0.30044 0.30947 0.31781 Eigenvalues --- 0.33215 0.33369 0.33602 0.33711 0.33758 Eigenvalues --- 0.33793 0.33822 0.33847 0.33958 0.33970 Eigenvalues --- 0.34011 0.34021 0.34034 0.34070 0.34076 Eigenvalues --- 0.34107 0.34125 0.34161 0.34205 0.34210 Eigenvalues --- 0.34332 0.34345 0.34360 0.34383 0.34426 Eigenvalues --- 0.34745 0.34976 0.35177 0.35280 0.36380 Eigenvalues --- 0.37994 0.53847 0.86901 RFO step: Lambda=-1.27358397D-03 EMin= 2.29445543D-03 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.05518100 RMS(Int)= 0.00088761 Iteration 2 RMS(Cart)= 0.00162700 RMS(Int)= 0.00012666 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00012666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88159 -0.00068 0.00000 -0.00097 -0.00094 2.88065 R2 2.88174 -0.00027 0.00000 0.00144 0.00151 2.88325 R3 2.53216 -0.00051 0.00000 0.00080 0.00085 2.53301 R4 2.95089 -0.00055 0.00000 -0.00780 -0.00775 2.94314 R5 2.05704 0.00087 0.00000 0.00179 0.00179 2.05882 R6 2.07325 -0.00036 0.00000 -0.00139 -0.00139 2.07186 R7 2.92820 -0.00018 0.00000 -0.00028 -0.00030 2.92790 R8 2.06531 -0.00008 0.00000 -0.00080 -0.00080 2.06451 R9 2.05896 -0.00012 0.00000 -0.00041 -0.00041 2.05856 R10 2.97107 -0.00051 0.00000 0.00423 0.00421 2.97528 R11 2.96244 -0.00058 0.00000 0.00710 0.00708 2.96952 R12 2.07257 0.00002 0.00000 -0.00060 -0.00060 2.07197 R13 2.89512 0.00016 0.00000 0.00209 0.00209 2.89721 R14 2.92614 0.00062 0.00000 0.00217 0.00217 2.92831 R15 2.91516 0.00002 0.00000 0.00290 0.00282 2.91797 R16 2.05890 0.00012 0.00000 0.00014 0.00014 2.05904 R17 2.07068 0.00008 0.00000 0.00034 0.00034 2.07102 R18 2.83914 -0.00201 0.00000 -0.00814 -0.00806 2.83108 R19 2.05306 0.00049 0.00000 -0.00001 -0.00001 2.05305 R20 2.98865 -0.00252 -0.00001 0.00529 0.00527 2.99392 R21 2.06535 0.00022 0.00000 -0.00051 -0.00050 2.06485 R22 2.05914 0.00124 0.00000 0.00265 0.00265 2.06179 R23 2.93108 -0.00216 0.00000 -0.00478 -0.00482 2.92626 R24 2.31086 0.00364 0.00000 0.00698 0.00698 2.31783 R25 2.97830 -0.00405 0.00000 -0.00702 -0.00704 2.97126 R26 3.01298 -0.00124 0.00000 -0.00086 -0.00108 3.01190 R27 2.07437 0.00029 0.00000 0.00150 0.00150 2.07587 R28 2.91052 0.00082 0.00000 0.00434 0.00449 2.91501 R29 3.57720 -0.00064 0.00000 -0.00009 -0.00029 3.57692 R30 3.55717 -0.00156 0.00000 -0.01287 -0.01302 3.54415 R31 2.88491 -0.00054 0.00000 -0.00171 -0.00159 2.88332 R32 2.07459 0.00014 0.00000 0.00049 0.00049 2.07509 R33 2.06571 0.00011 0.00000 0.00103 0.00103 2.06673 R34 2.88180 -0.00046 0.00000 -0.00329 -0.00326 2.87853 R35 2.06543 0.00007 0.00000 -0.00081 -0.00081 2.06462 R36 2.07245 -0.00014 0.00000 -0.00128 -0.00128 2.07116 R37 2.96594 0.00079 0.00000 0.00351 0.00337 2.96932 R38 2.07336 0.00017 0.00000 0.00131 0.00131 2.07467 R39 2.07286 0.00008 0.00000 0.00053 0.00053 2.07339 R40 2.91634 0.00075 0.00000 0.00371 0.00371 2.92005 R41 2.06809 0.00020 0.00000 0.00130 0.00130 2.06939 R42 2.05119 0.00072 0.00000 -0.00284 -0.00284 2.04835 R43 2.06786 0.00000 0.00000 0.00047 0.00047 2.06834 R44 2.06988 0.00005 0.00000 0.00059 0.00059 2.07047 R45 2.06936 0.00008 0.00000 0.00028 0.00028 2.06964 R46 2.05771 0.00032 0.00000 -0.00162 -0.00162 2.05610 R47 2.06179 -0.00021 0.00000 -0.00137 -0.00137 2.06042 R48 2.06843 0.00012 0.00000 0.00109 0.00109 2.06953 R49 2.07094 -0.00003 0.00000 -0.00074 -0.00074 2.07020 R50 3.47278 -0.00012 0.00000 0.00270 0.00277 3.47555 R51 2.87969 -0.00057 0.00000 -0.00330 -0.00310 2.87659 R52 2.06763 -0.00029 0.00000 -0.00078 -0.00078 2.06685 R53 2.06907 -0.00015 0.00000 -0.00101 -0.00101 2.06806 R54 3.45528 -0.00031 0.00000 -0.00241 -0.00230 3.45298 R55 2.06827 -0.00028 0.00000 -0.00124 -0.00124 2.06702 R56 2.06694 -0.00009 0.00000 -0.00040 -0.00040 2.06654 A1 1.85755 0.00076 0.00000 0.00677 0.00671 1.86426 A2 2.22170 -0.00046 0.00000 -0.00418 -0.00416 2.21753 A3 2.16603 -0.00037 0.00000 -0.00571 -0.00573 2.16030 A4 1.81236 -0.00021 0.00000 0.00230 0.00228 1.81465 A5 1.95907 0.00030 0.00000 0.00899 0.00899 1.96807 A6 1.92654 -0.00019 0.00000 -0.00679 -0.00679 1.91975 A7 1.95003 0.00006 0.00000 -0.00372 -0.00373 1.94629 A8 1.94932 -0.00018 0.00000 -0.00529 -0.00530 1.94402 A9 1.86810 0.00020 0.00000 0.00417 0.00417 1.87226 A10 1.80927 0.00002 0.00000 0.00202 0.00197 1.81124 A11 1.94895 -0.00017 0.00000 -0.00383 -0.00384 1.94511 A12 1.95220 -0.00013 0.00000 -0.00659 -0.00658 1.94562 A13 1.91540 0.00026 0.00000 0.00799 0.00801 1.92340 A14 1.95758 -0.00007 0.00000 -0.00433 -0.00432 1.95326 A15 1.88096 0.00009 0.00000 0.00466 0.00464 1.88560 A16 1.78439 0.00038 0.00000 0.00916 0.00910 1.79348 A17 1.95026 -0.00042 0.00000 -0.00265 -0.00265 1.94762 A18 1.95872 0.00020 0.00000 -0.00104 -0.00102 1.95771 A19 1.98357 0.00002 0.00000 0.00450 0.00443 1.98799 A20 1.92944 -0.00032 0.00000 -0.00884 -0.00877 1.92067 A21 1.85987 0.00013 0.00000 -0.00110 -0.00110 1.85878 A22 1.67254 -0.00034 0.00000 -0.00096 -0.00100 1.67154 A23 2.03371 0.00045 -0.00001 0.00838 0.00840 2.04211 A24 1.96116 0.00000 0.00000 -0.00033 -0.00031 1.96085 A25 2.00012 -0.00013 0.00000 -0.00510 -0.00508 1.99504 A26 1.93046 0.00033 0.00000 0.00741 0.00743 1.93789 A27 1.86338 -0.00028 0.00000 -0.00807 -0.00808 1.85530 A28 2.04920 -0.00057 0.00001 -0.00709 -0.00738 2.04182 A29 1.91886 -0.00013 0.00000 -0.00401 -0.00394 1.91491 A30 1.85456 0.00022 0.00000 0.00684 0.00694 1.86150 A31 1.94875 0.00054 0.00000 0.00468 0.00473 1.95349 A32 1.80759 0.00017 0.00000 0.00127 0.00138 1.80897 A33 1.87081 -0.00021 0.00000 -0.00059 -0.00063 1.87018 A34 2.19489 -0.00028 0.00000 -0.00306 -0.00301 2.19187 A35 2.05461 0.00044 0.00000 0.00324 0.00317 2.05778 A36 2.02777 -0.00015 0.00000 -0.00160 -0.00166 2.02611 A37 2.01480 -0.00092 -0.00001 0.00047 0.00027 2.01507 A38 1.93337 -0.00036 0.00000 -0.00956 -0.00952 1.92385 A39 1.90332 0.00110 0.00000 0.00306 0.00315 1.90646 A40 1.87205 0.00035 0.00000 0.00759 0.00770 1.87974 A41 1.87676 -0.00010 0.00001 -0.00614 -0.00612 1.87064 A42 1.85634 -0.00001 0.00000 0.00509 0.00508 1.86142 A43 2.17446 -0.00152 0.00000 -0.00720 -0.00735 2.16711 A44 2.05143 0.00186 0.00000 0.00762 0.00744 2.05887 A45 2.04742 -0.00036 0.00000 0.00416 0.00397 2.05139 A46 1.93081 -0.00177 0.00001 -0.00608 -0.00592 1.92489 A47 2.03372 0.00088 0.00000 -0.00136 -0.00167 2.03205 A48 1.86878 -0.00028 -0.00001 0.00835 0.00831 1.87709 A49 2.03247 0.00044 0.00000 -0.01314 -0.01345 2.01902 A50 1.79408 0.00059 0.00000 0.00201 0.00208 1.79616 A51 1.77067 0.00029 0.00000 0.01590 0.01600 1.78667 A52 1.95191 0.00057 0.00000 0.00073 0.00049 1.95239 A53 2.01216 -0.00176 0.00000 -0.00449 -0.00429 2.00787 A54 1.86609 -0.00046 0.00000 0.00059 0.00078 1.86687 A55 1.88712 0.00097 0.00000 0.00735 0.00744 1.89457 A56 1.87801 0.00049 0.00000 0.00448 0.00467 1.88269 A57 1.86208 0.00029 0.00000 -0.00870 -0.00919 1.85289 A58 1.96273 -0.00067 0.00000 -0.00068 -0.00079 1.96194 A59 1.88048 0.00037 0.00000 0.00050 0.00054 1.88102 A60 1.89591 0.00086 0.00000 0.00910 0.00911 1.90502 A61 1.89996 0.00005 0.00000 -0.00518 -0.00515 1.89481 A62 1.95217 -0.00041 0.00000 -0.00397 -0.00394 1.94823 A63 1.86894 -0.00015 0.00000 0.00038 0.00034 1.86928 A64 1.89871 0.00040 0.00000 -0.00111 -0.00115 1.89756 A65 1.93586 -0.00022 0.00000 -0.00199 -0.00207 1.93379 A66 1.91044 -0.00002 0.00000 0.00119 0.00128 1.91173 A67 1.93779 -0.00027 0.00000 -0.00189 -0.00185 1.93593 A68 1.90585 0.00002 0.00000 0.00137 0.00136 1.90721 A69 1.87485 0.00008 0.00000 0.00256 0.00255 1.87740 A70 2.02878 -0.00100 0.00000 -0.01076 -0.01112 2.01767 A71 1.88531 0.00032 0.00000 -0.00029 -0.00015 1.88516 A72 1.93840 -0.00019 0.00000 -0.00095 -0.00085 1.93755 A73 1.86692 0.00062 0.00000 0.00723 0.00724 1.87417 A74 1.88673 0.00049 0.00000 0.00457 0.00473 1.89146 A75 1.84809 -0.00015 0.00000 0.00150 0.00143 1.84952 A76 1.97653 -0.00051 0.00001 -0.01681 -0.01689 1.95964 A77 1.82568 -0.00049 0.00000 0.00252 0.00258 1.82826 A78 1.99316 -0.00003 -0.00001 0.00305 0.00305 1.99621 A79 1.95110 0.00009 0.00000 -0.00508 -0.00539 1.94572 A80 1.89511 0.00003 -0.00001 0.01286 0.01298 1.90809 A81 1.81553 0.00103 0.00001 0.00439 0.00447 1.82000 A82 1.93429 0.00003 0.00000 0.00067 0.00066 1.93495 A83 1.98088 -0.00036 0.00000 -0.00237 -0.00237 1.97851 A84 1.90566 0.00082 0.00000 0.00792 0.00791 1.91357 A85 1.88989 -0.00003 0.00000 -0.00301 -0.00301 1.88688 A86 1.86931 -0.00018 0.00000 -0.00099 -0.00101 1.86830 A87 1.87981 -0.00030 0.00000 -0.00229 -0.00229 1.87753 A88 1.91505 0.00046 0.00000 0.00616 0.00616 1.92121 A89 1.93200 -0.00020 0.00000 -0.00367 -0.00366 1.92834 A90 1.97957 0.00004 0.00000 0.00203 0.00202 1.98159 A91 1.87588 -0.00006 0.00000 -0.00140 -0.00139 1.87449 A92 1.88026 -0.00028 0.00000 -0.00349 -0.00350 1.87676 A93 1.87744 0.00002 0.00000 0.00007 0.00007 1.87751 A94 1.97889 0.00073 0.00000 0.00542 0.00540 1.98430 A95 1.91154 0.00027 0.00000 0.00571 0.00570 1.91724 A96 1.92854 -0.00037 0.00000 -0.00731 -0.00730 1.92124 A97 1.87549 -0.00043 0.00000 -0.00194 -0.00197 1.87352 A98 1.88291 -0.00018 0.00000 -0.00014 -0.00013 1.88279 A99 1.88338 -0.00006 0.00000 -0.00202 -0.00201 1.88138 A100 1.71308 -0.00038 0.00000 0.00454 0.00324 1.71632 A101 1.89864 0.00017 0.00000 0.00431 0.00394 1.90258 A102 1.92124 -0.00047 0.00000 -0.00817 -0.00809 1.91315 A103 1.87333 -0.00007 0.00000 -0.00258 -0.00242 1.87091 A104 1.92251 0.00031 0.00000 0.00688 0.00694 1.92945 A105 1.94938 -0.00005 0.00000 -0.00436 -0.00425 1.94514 A106 1.89818 0.00008 0.00000 0.00345 0.00341 1.90158 A107 1.86156 -0.00034 0.00000 -0.00367 -0.00388 1.85767 A108 1.95428 -0.00027 0.00000 -0.00141 -0.00129 1.95300 A109 1.93886 0.00075 0.00000 0.00801 0.00796 1.94682 A110 1.87829 0.00004 0.00000 -0.00226 -0.00217 1.87612 A111 1.92861 -0.00014 0.00000 -0.00389 -0.00384 1.92477 A112 1.90123 -0.00008 0.00000 0.00265 0.00261 1.90384 A113 1.67568 -0.00013 0.00000 -0.00491 -0.00594 1.66973 D1 0.46712 -0.00043 0.00000 -0.00117 -0.00121 0.46590 D2 2.57626 -0.00033 0.00000 0.00056 0.00054 2.57680 D3 -1.62447 -0.00001 -0.00001 0.00712 0.00708 -1.61739 D4 -2.38856 -0.00015 -0.00001 0.01091 0.01091 -2.37765 D5 -0.27942 -0.00005 0.00000 0.01264 0.01267 -0.26675 D6 1.80303 0.00027 -0.00001 0.01920 0.01921 1.82224 D7 -0.83226 0.00056 0.00000 0.01363 0.01363 -0.81862 D8 -2.94825 0.00075 0.00001 0.01680 0.01681 -2.93144 D9 1.17704 0.00076 0.00000 0.02138 0.02138 1.19842 D10 2.03494 0.00027 0.00001 0.00226 0.00223 2.03717 D11 -0.08106 0.00045 0.00001 0.00543 0.00541 -0.07566 D12 -2.23895 0.00047 0.00001 0.01001 0.00998 -2.22897 D13 0.09839 -0.00045 0.00001 0.00987 0.00990 0.10829 D14 3.11846 -0.00032 0.00000 -0.00468 -0.00471 3.11375 D15 -2.71039 -0.00028 0.00000 0.02204 0.02206 -2.68833 D16 0.30968 -0.00016 0.00000 0.00749 0.00744 0.31712 D17 0.11376 0.00024 0.00000 -0.00812 -0.00813 0.10563 D18 -1.94709 0.00001 0.00000 -0.01687 -0.01685 -1.96394 D19 2.22643 0.00010 0.00001 -0.01553 -0.01553 2.21090 D20 -2.00146 -0.00002 0.00000 -0.01835 -0.01835 -2.01981 D21 2.22088 -0.00025 0.00001 -0.02709 -0.02707 2.19381 D22 0.11121 -0.00016 0.00001 -0.02576 -0.02575 0.08547 D23 2.18980 -0.00019 0.00000 -0.01748 -0.01749 2.17231 D24 0.12895 -0.00043 0.00001 -0.02622 -0.02621 0.10275 D25 -1.98072 -0.00033 0.00001 -0.02489 -0.02488 -2.00560 D26 -0.63021 -0.00002 0.00000 0.01450 0.01456 -0.61565 D27 1.49732 0.00002 0.00000 0.02405 0.02401 1.52133 D28 -2.69782 0.00003 0.00000 0.02006 0.02007 -2.67775 D29 1.45377 -0.00008 0.00000 0.01499 0.01504 1.46881 D30 -2.70189 -0.00004 0.00000 0.02454 0.02450 -2.67740 D31 -0.61384 -0.00003 0.00000 0.02055 0.02055 -0.59329 D32 -2.73926 0.00015 0.00000 0.02345 0.02349 -2.71576 D33 -0.61173 0.00020 -0.00001 0.03299 0.03295 -0.57878 D34 1.47632 0.00021 -0.00001 0.02901 0.02901 1.50533 D35 0.88293 -0.00060 0.00000 -0.01836 -0.01835 0.86458 D36 3.02466 -0.00033 -0.00001 -0.01121 -0.01120 3.01346 D37 -1.15133 -0.00054 0.00000 -0.01978 -0.01978 -1.17111 D38 -1.22164 -0.00035 -0.00001 -0.02329 -0.02330 -1.24494 D39 0.92010 -0.00008 -0.00001 -0.01614 -0.01615 0.90394 D40 3.02730 -0.00028 -0.00001 -0.02471 -0.02474 3.00256 D41 2.97118 -0.00030 -0.00001 -0.01858 -0.01860 2.95259 D42 -1.17027 -0.00003 -0.00001 -0.01143 -0.01145 -1.18172 D43 0.93693 -0.00024 -0.00001 -0.02000 -0.02003 0.91690 D44 -0.66447 0.00004 -0.00001 -0.02083 -0.02083 -0.68530 D45 -2.91729 -0.00009 -0.00001 -0.01738 -0.01733 -2.93463 D46 1.34695 0.00009 0.00000 -0.01840 -0.01838 1.32856 D47 1.34393 0.00026 -0.00001 -0.00810 -0.00818 1.33575 D48 -0.90889 0.00012 -0.00001 -0.00465 -0.00469 -0.91358 D49 -2.92784 0.00031 0.00000 -0.00567 -0.00574 -2.93357 D50 -2.80984 -0.00003 -0.00001 -0.01719 -0.01722 -2.82707 D51 1.22052 -0.00017 -0.00001 -0.01374 -0.01373 1.20679 D52 -0.79842 0.00002 0.00000 -0.01475 -0.01478 -0.81320 D53 3.07430 -0.00013 -0.00001 0.00680 0.00678 3.08108 D54 -1.14137 -0.00004 -0.00001 0.00668 0.00665 -1.13472 D55 0.97078 -0.00013 -0.00001 0.00551 0.00548 0.97626 D56 1.14238 0.00010 -0.00001 0.00597 0.00602 1.14840 D57 -3.07329 0.00019 0.00000 0.00585 0.00589 -3.06740 D58 -0.96114 0.00010 -0.00001 0.00468 0.00471 -0.95643 D59 -1.00145 -0.00003 -0.00001 0.00579 0.00576 -0.99569 D60 1.06607 0.00006 -0.00001 0.00566 0.00563 1.07170 D61 -3.10497 -0.00003 -0.00001 0.00449 0.00445 -3.10051 D62 -0.79722 0.00018 0.00000 0.00438 0.00439 -0.79283 D63 1.29727 0.00030 0.00000 0.00951 0.00954 1.30681 D64 -2.91346 0.00017 0.00000 0.00612 0.00614 -2.90732 D65 1.04911 -0.00006 0.00000 0.00703 0.00701 1.05612 D66 -3.13958 0.00007 0.00000 0.01215 0.01215 -3.12743 D67 -1.06712 -0.00007 0.00000 0.00877 0.00876 -1.05836 D68 -3.04734 -0.00019 0.00000 -0.00004 -0.00006 -3.04740 D69 -0.95285 -0.00007 0.00000 0.00509 0.00509 -0.94776 D70 1.11961 -0.00020 0.00000 0.00170 0.00169 1.12130 D71 -2.12458 0.00005 0.00003 0.02329 0.02344 -2.10113 D72 1.17210 0.00018 0.00001 -0.01289 -0.01288 1.15922 D73 0.11405 -0.00015 0.00003 0.01553 0.01560 0.12965 D74 -2.87245 -0.00002 0.00001 -0.02064 -0.02072 -2.89318 D75 2.12152 -0.00005 0.00003 0.01765 0.01778 2.13930 D76 -0.86499 0.00008 0.00000 -0.01852 -0.01855 -0.88353 D77 1.68317 0.00055 0.00001 -0.00063 -0.00071 1.68246 D78 -2.46842 0.00004 0.00000 0.00222 0.00215 -2.46627 D79 -0.43116 0.00047 0.00000 0.00472 0.00469 -0.42647 D80 -1.33856 0.00038 0.00002 0.01342 0.01337 -1.32519 D81 0.79304 -0.00013 0.00001 0.01626 0.01623 0.80927 D82 2.83030 0.00031 0.00001 0.01877 0.01877 2.84907 D83 -2.65295 -0.00060 -0.00002 0.04045 0.04050 -2.61245 D84 -0.27863 -0.00095 -0.00001 0.01202 0.01191 -0.26671 D85 1.68783 -0.00030 -0.00002 0.03662 0.03657 1.72440 D86 1.46615 0.00024 -0.00002 0.04667 0.04674 1.51290 D87 -2.44271 -0.00011 0.00000 0.01825 0.01816 -2.42455 D88 -0.47625 0.00054 -0.00002 0.04285 0.04281 -0.43344 D89 -0.52433 0.00014 -0.00002 0.04007 0.04012 -0.48421 D90 1.84999 -0.00022 0.00000 0.01165 0.01153 1.86153 D91 -2.46674 0.00043 -0.00002 0.03625 0.03619 -2.43055 D92 2.27670 0.00037 0.00000 0.03012 0.03011 2.30681 D93 -1.87777 -0.00014 0.00000 0.01588 0.01566 -1.86211 D94 0.09540 0.00079 0.00001 0.02408 0.02403 0.11943 D95 -1.01965 0.00042 0.00002 0.06650 0.06658 -0.95307 D96 1.10906 -0.00009 0.00002 0.05226 0.05213 1.16119 D97 3.08223 0.00084 0.00003 0.06047 0.06050 -3.14045 D98 3.09128 0.00027 0.00002 0.00774 0.00766 3.09894 D99 0.92616 -0.00012 0.00002 0.00069 0.00053 0.92669 D100 -1.14040 0.00090 0.00001 0.01393 0.01408 -1.12633 D101 0.71635 0.00042 0.00001 0.03049 0.03039 0.74674 D102 -1.44877 0.00003 0.00001 0.02344 0.02325 -1.42551 D103 2.76786 0.00105 0.00001 0.03667 0.03680 2.80466 D104 -1.20177 -0.00048 0.00001 0.01581 0.01578 -1.18599 D105 2.91630 -0.00087 0.00001 0.00876 0.00864 2.92494 D106 0.84974 0.00015 0.00001 0.02200 0.02219 0.87193 D107 -0.86967 -0.00021 -0.00001 -0.03584 -0.03580 -0.90547 D108 -2.92665 0.00070 -0.00002 -0.02411 -0.02418 -2.95083 D109 1.36363 -0.00061 -0.00002 -0.03421 -0.03427 1.32936 D110 1.45997 -0.00153 0.00000 -0.06244 -0.06227 1.39770 D111 -0.59701 -0.00062 0.00000 -0.05072 -0.05064 -0.64766 D112 -2.58992 -0.00193 0.00000 -0.06081 -0.06073 -2.65066 D113 -2.89150 -0.00047 0.00000 -0.05570 -0.05568 -2.94718 D114 1.33470 0.00044 0.00000 -0.04397 -0.04405 1.29065 D115 -0.65821 -0.00088 0.00000 -0.05407 -0.05415 -0.71235 D116 -0.96546 0.00024 0.00000 -0.00297 -0.00296 -0.96841 D117 1.12836 0.00014 0.00000 -0.00948 -0.00947 1.11889 D118 -3.13586 0.00061 0.00000 -0.00406 -0.00403 -3.13988 D119 1.26820 -0.00089 0.00000 -0.00266 -0.00248 1.26572 D120 -2.92118 -0.00099 0.00000 -0.00917 -0.00898 -2.93016 D121 -0.90220 -0.00053 0.00000 -0.00375 -0.00354 -0.90575 D122 -3.00979 0.00018 0.00000 -0.00684 -0.00706 -3.01685 D123 -0.91598 0.00008 0.00000 -0.01335 -0.01357 -0.92955 D124 1.10299 0.00055 0.00000 -0.00794 -0.00813 1.09486 D125 -2.10480 0.00043 0.00002 -0.06484 -0.06487 -2.16967 D126 1.97964 0.00018 0.00003 -0.06849 -0.06842 1.91121 D127 -0.03601 -0.00101 0.00003 -0.07287 -0.07278 -0.10879 D128 2.61038 -0.00116 -0.00002 0.05525 0.05520 2.66558 D129 -1.57335 -0.00047 -0.00003 0.05884 0.05873 -1.51461 D130 0.44841 0.00104 -0.00002 0.06518 0.06501 0.51342 D131 1.09035 -0.00024 0.00000 -0.00570 -0.00567 1.08468 D132 -1.04586 -0.00004 -0.00001 -0.00131 -0.00127 -1.04712 D133 -3.11158 0.00001 0.00000 -0.00399 -0.00395 -3.11553 D134 -0.99214 -0.00032 -0.00001 -0.00245 -0.00244 -0.99459 D135 -3.12835 -0.00012 -0.00001 0.00194 0.00196 -3.12639 D136 1.08911 -0.00007 0.00000 -0.00074 -0.00072 1.08839 D137 -3.05384 0.00008 -0.00001 0.00277 0.00274 -3.05110 D138 1.09315 0.00028 -0.00001 0.00715 0.00714 1.10029 D139 -0.97258 0.00033 0.00000 0.00447 0.00446 -0.96812 D140 -0.98783 -0.00014 0.00001 -0.01678 -0.01660 -1.00443 D141 1.10944 0.00025 0.00001 -0.01476 -0.01468 1.09476 D142 3.12891 0.00015 0.00001 -0.01364 -0.01352 3.11539 D143 1.14720 -0.00031 0.00001 -0.02124 -0.02114 1.12607 D144 -3.03871 0.00007 0.00001 -0.01921 -0.01922 -3.05793 D145 -1.01924 -0.00003 0.00001 -0.01809 -0.01806 -1.03730 D146 -3.07195 -0.00036 0.00001 -0.01837 -0.01827 -3.09022 D147 -0.97468 0.00002 0.00001 -0.01635 -0.01636 -0.99103 D148 1.04479 -0.00008 0.00001 -0.01523 -0.01519 1.02959 D149 -1.40141 0.00094 -0.00002 0.06675 0.06680 -1.33461 D150 0.74389 0.00005 -0.00001 0.04501 0.04493 0.78882 D151 2.78544 0.00073 -0.00001 0.06026 0.06021 2.84565 D152 2.77465 0.00071 -0.00002 0.06865 0.06877 2.84342 D153 -1.36324 -0.00018 -0.00001 0.04690 0.04690 -1.31634 D154 0.67831 0.00049 -0.00001 0.06215 0.06218 0.74049 D155 0.79140 0.00035 -0.00002 0.06119 0.06123 0.85264 D156 2.93670 -0.00054 -0.00001 0.03944 0.03936 2.97607 D157 -1.30494 0.00013 -0.00001 0.05469 0.05465 -1.25029 D158 -1.03479 -0.00010 0.00000 -0.02542 -0.02547 -1.06026 D159 1.09620 -0.00037 0.00000 -0.03057 -0.03062 1.06558 D160 -3.08983 -0.00041 0.00000 -0.02945 -0.02951 -3.11934 D161 3.02456 0.00059 0.00000 -0.01585 -0.01588 3.00868 D162 -1.12763 0.00031 0.00001 -0.02099 -0.02103 -1.14866 D163 0.96953 0.00028 0.00000 -0.01988 -0.01992 0.94961 D164 0.94442 -0.00007 0.00001 -0.01837 -0.01826 0.92616 D165 3.07541 -0.00035 0.00001 -0.02352 -0.02341 3.05200 D166 -1.11062 -0.00038 0.00001 -0.02240 -0.02230 -1.13291 D167 -0.50609 0.00052 -0.00002 0.05642 0.05648 -0.44961 D168 1.60193 0.00072 -0.00002 0.06257 0.06249 1.66442 D169 -2.61805 0.00051 -0.00002 0.06071 0.06075 -2.55730 D170 0.87849 0.00000 0.00001 -0.01898 -0.01910 0.85939 D171 2.92887 -0.00031 0.00001 -0.02473 -0.02477 2.90410 D172 -1.22425 -0.00005 0.00000 -0.01656 -0.01656 -1.24081 D173 -1.22875 0.00028 0.00001 -0.01587 -0.01591 -1.24466 D174 0.82162 -0.00002 0.00001 -0.02162 -0.02158 0.80004 D175 2.95169 0.00023 0.00000 -0.01346 -0.01337 2.93832 D176 2.94309 0.00000 0.00001 -0.02204 -0.02214 2.92095 D177 -1.28972 -0.00031 0.00001 -0.02779 -0.02781 -1.31753 D178 0.84035 -0.00006 0.00001 -0.01962 -0.01960 0.82075 D179 -0.81423 -0.00060 0.00001 -0.03297 -0.03274 -0.84697 D180 -2.91417 -0.00012 0.00001 -0.02812 -0.02799 -2.94217 D181 1.29508 0.00002 0.00001 -0.02774 -0.02768 1.26740 Item Value Threshold Converged? Maximum Force 0.004046 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.242196 0.001800 NO RMS Displacement 0.055479 0.001200 NO Predicted change in Energy=-7.287698D-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 -2.156710 -1.108035 0.617632 2 6 0 -1.809667 -1.862352 -0.660758 3 6 0 -2.677249 -1.169933 -1.753228 4 6 0 -3.323541 0.025172 -1.008507 5 6 0 -3.566898 -0.555006 0.434774 6 6 0 -2.396598 1.293745 -1.036863 7 6 0 -1.304414 -0.679330 1.559173 8 6 0 0.190057 -0.744657 1.477205 9 6 0 -0.880212 1.057528 -0.866281 10 6 0 0.903133 0.578996 0.977693 11 6 0 2.233243 0.227689 0.216387 12 6 0 2.927337 1.488316 -0.339066 13 6 0 2.008565 2.309567 -1.238753 14 6 0 0.821259 2.791767 -0.415289 15 6 0 -0.028485 1.664915 0.275442 16 6 0 -0.846285 2.411032 1.353512 17 6 0 -4.046759 0.480439 1.458543 18 6 0 -4.639747 -1.672900 0.411201 19 8 0 -0.289249 0.450803 -1.753445 20 16 0 2.044526 -1.024960 -1.190038 21 6 0 3.279732 -2.260154 -0.614579 22 6 0 4.317312 -1.558027 0.250071 23 16 0 3.387379 -0.561089 1.466683 24 1 0 -0.748646 -1.814633 -0.903511 25 1 0 -2.071868 -2.921550 -0.553958 26 1 0 -3.451231 -1.840809 -2.133249 27 1 0 -2.070268 -0.843148 -2.596702 28 1 0 -4.277105 0.326141 -1.458293 29 1 0 -2.773296 2.039965 -0.337952 30 1 0 -2.480148 1.721430 -2.042441 31 1 0 -1.713063 -0.130180 2.402836 32 1 0 0.611068 -1.001124 2.452347 33 1 0 0.477840 -1.543833 0.792446 34 1 0 1.263081 1.116566 1.865480 35 1 0 3.227032 2.109864 0.515134 36 1 0 3.843055 1.193814 -0.859491 37 1 0 1.675149 1.718947 -2.095295 38 1 0 2.555281 3.176377 -1.627321 39 1 0 1.202468 3.447944 0.378073 40 1 0 0.147618 3.410600 -1.021165 41 1 0 -1.393814 3.252014 0.915165 42 1 0 -1.558787 1.776638 1.868106 43 1 0 -0.169458 2.826483 2.106686 44 1 0 -5.043634 0.844525 1.186297 45 1 0 -4.123415 0.028837 2.453356 46 1 0 -3.392707 1.346100 1.540251 47 1 0 -4.371542 -2.524397 -0.214762 48 1 0 -4.803993 -2.052126 1.425377 49 1 0 -5.591652 -1.272979 0.045052 50 1 0 2.775134 -3.046685 -0.046255 51 1 0 3.734850 -2.702186 -1.506273 52 1 0 4.931647 -2.269776 0.809044 53 1 0 4.969469 -0.915091 -0.347602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4293402 0.1760992 0.1615246 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2574.2766444090 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2574.1943697066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.016108 0.002822 -0.000191 Ang= 1.87 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2887. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2816 2247. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2887. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1960 672. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -1651.88180541 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.000001034 0.000688502 -0.000643398 2 6 -0.000142543 0.000888192 -0.000092745 3 6 -0.001316417 0.000101120 0.000420870 4 6 -0.000372513 -0.000188584 -0.000588092 5 6 0.000472838 -0.000317750 0.000252241 6 6 0.000914805 0.000455359 0.000733256 7 6 -0.000455588 -0.000765391 -0.001064602 8 6 0.001046066 0.000368066 -0.000972585 9 6 0.000511515 -0.000008629 0.003669228 10 6 0.000054731 -0.002043118 -0.000530844 11 6 0.002015695 0.000726931 0.000286459 12 6 -0.000175488 0.000164096 0.000684494 13 6 0.000333771 0.000105002 -0.000478412 14 6 0.000233487 -0.000030110 0.000613341 15 6 -0.000538749 -0.000094969 -0.001126868 16 6 0.001148422 -0.000142232 -0.000365098 17 6 0.000581983 0.000117186 0.000366463 18 6 -0.000177422 -0.000714571 -0.001301503 19 8 -0.004387873 0.001053940 -0.001731775 20 16 0.000292971 -0.001115147 0.000556229 21 6 0.000360308 0.000450006 -0.000714602 22 6 -0.000504442 -0.000013627 0.000771687 23 16 -0.001248162 0.000707833 0.000222785 24 1 -0.000169421 0.000366524 0.000478415 25 1 -0.000054663 0.000042297 0.000336775 26 1 -0.000389847 -0.000418893 -0.000042253 27 1 -0.000226799 -0.000371153 0.000061987 28 1 -0.000094135 -0.000315104 -0.000245594 29 1 0.000182963 0.000182680 -0.000400773 30 1 -0.000428419 -0.000593876 0.000474656 31 1 -0.000289190 0.000186756 0.000069251 32 1 0.000511064 0.000902624 -0.000316184 33 1 0.000390836 0.000841232 0.000032322 34 1 -0.000508557 -0.000331310 0.000299901 35 1 0.000297532 0.000221226 0.000032135 36 1 -0.000486333 -0.000123796 -0.000076149 37 1 0.000370858 0.000089263 -0.000273104 38 1 0.000196446 -0.000139440 -0.000338520 39 1 -0.000517725 -0.000119118 0.000564118 40 1 -0.000206584 -0.000125099 0.000242989 41 1 0.000435566 -0.000157214 0.000070989 42 1 0.000014827 0.000016348 0.000519110 43 1 0.000368135 -0.000067999 -0.000068934 44 1 0.000451662 -0.000275731 0.000018008 45 1 -0.000083857 0.000167873 -0.000049475 46 1 -0.000380820 0.000175857 -0.000242155 47 1 0.000707515 -0.000460544 -0.000177112 48 1 0.000294124 0.000180098 -0.000438112 49 1 -0.000163232 -0.000476703 0.000370311 50 1 0.000245912 0.000202835 -0.000164010 51 1 0.000285415 -0.000141211 0.000087937 52 1 0.000168007 0.000243133 -0.000151443 53 1 0.000432364 -0.000093660 0.000358382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387873 RMS 0.000702977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004086190 RMS 0.000639798 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= 8.36D-05 DEPred=-7.29D-04 R=-1.15D-01 Trust test=-1.15D-01 RLast= 3.90D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00257 0.00277 0.00353 Eigenvalues --- 0.00372 0.00453 0.00457 0.00746 0.00827 Eigenvalues --- 0.00937 0.01275 0.01296 0.01412 0.01713 Eigenvalues --- 0.01849 0.02303 0.02338 0.02823 0.03225 Eigenvalues --- 0.03401 0.03676 0.03938 0.04044 0.04112 Eigenvalues --- 0.04163 0.04256 0.04371 0.04547 0.04757 Eigenvalues --- 0.04798 0.04859 0.04918 0.04999 0.05051 Eigenvalues --- 0.05149 0.05176 0.05190 0.05416 0.05465 Eigenvalues --- 0.05546 0.05581 0.05588 0.05602 0.05774 Eigenvalues --- 0.05816 0.05838 0.06031 0.06192 0.06349 Eigenvalues --- 0.06696 0.06831 0.06896 0.07479 0.07711 Eigenvalues --- 0.07757 0.07977 0.08140 0.08213 0.08708 Eigenvalues --- 0.08834 0.09252 0.09385 0.09620 0.09752 Eigenvalues --- 0.09910 0.10032 0.10318 0.10527 0.10832 Eigenvalues --- 0.11023 0.11140 0.11193 0.11957 0.12454 Eigenvalues --- 0.12987 0.13738 0.14671 0.15737 0.15835 Eigenvalues --- 0.15958 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16138 0.16184 0.17064 Eigenvalues --- 0.18827 0.19142 0.20047 0.20580 0.20625 Eigenvalues --- 0.21288 0.21585 0.22207 0.23704 0.24233 Eigenvalues --- 0.24645 0.25144 0.25179 0.25362 0.25474 Eigenvalues --- 0.25945 0.26079 0.26950 0.27094 0.27452 Eigenvalues --- 0.27724 0.27915 0.27940 0.28767 0.28854 Eigenvalues --- 0.29288 0.29414 0.29961 0.30300 0.31840 Eigenvalues --- 0.33136 0.33314 0.33602 0.33710 0.33758 Eigenvalues --- 0.33788 0.33822 0.33854 0.33961 0.33968 Eigenvalues --- 0.34016 0.34025 0.34042 0.34073 0.34075 Eigenvalues --- 0.34111 0.34127 0.34153 0.34201 0.34218 Eigenvalues --- 0.34339 0.34343 0.34367 0.34407 0.34434 Eigenvalues --- 0.34730 0.34976 0.35179 0.35198 0.35484 Eigenvalues --- 0.37290 0.53864 0.87844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.71409988D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45808 0.54192 Iteration 1 RMS(Cart)= 0.04329018 RMS(Int)= 0.00079983 Iteration 2 RMS(Cart)= 0.00112865 RMS(Int)= 0.00017604 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00017604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88065 -0.00110 0.00051 -0.00343 -0.00293 2.87772 R2 2.88325 0.00026 -0.00082 0.00078 -0.00023 2.88301 R3 2.53301 0.00047 -0.00046 0.00022 -0.00037 2.53263 R4 2.94314 0.00119 0.00420 -0.00135 0.00289 2.94603 R5 2.05882 -0.00021 -0.00097 0.00151 0.00054 2.05936 R6 2.07186 0.00027 0.00075 -0.00059 0.00016 2.07202 R7 2.92790 -0.00097 0.00016 -0.00176 -0.00157 2.92633 R8 2.06451 0.00040 0.00043 0.00015 0.00058 2.06509 R9 2.05856 -0.00011 0.00022 -0.00061 -0.00039 2.05816 R10 2.97528 -0.00185 -0.00228 -0.00259 -0.00496 2.97032 R11 2.96952 -0.00125 -0.00384 -0.00130 -0.00509 2.96443 R12 2.07197 0.00033 0.00033 0.00033 0.00066 2.07263 R13 2.89721 -0.00037 -0.00113 0.00016 -0.00098 2.89624 R14 2.92831 -0.00035 -0.00118 0.00137 0.00019 2.92850 R15 2.91797 -0.00034 -0.00153 -0.00012 -0.00149 2.91649 R16 2.05904 -0.00002 -0.00008 0.00023 0.00015 2.05919 R17 2.07102 -0.00003 -0.00018 0.00013 -0.00005 2.07097 R18 2.83108 0.00171 0.00437 -0.00334 0.00088 2.83196 R19 2.05305 0.00035 0.00000 0.00150 0.00151 2.05456 R20 2.99392 -0.00213 -0.00286 -0.00942 -0.01228 2.98164 R21 2.06485 0.00062 0.00027 0.00106 0.00133 2.06618 R22 2.06179 -0.00019 -0.00144 0.00244 0.00100 2.06279 R23 2.92626 -0.00056 0.00261 -0.00769 -0.00496 2.92131 R24 2.31783 -0.00409 -0.00378 0.00196 -0.00182 2.31602 R25 2.97126 0.00027 0.00381 -0.00996 -0.00614 2.96511 R26 3.01190 -0.00038 0.00059 -0.00642 -0.00559 3.00631 R27 2.07587 -0.00020 -0.00082 0.00051 -0.00030 2.07557 R28 2.91501 -0.00004 -0.00243 0.00402 0.00150 2.91651 R29 3.57692 0.00119 0.00015 0.00070 0.00095 3.57786 R30 3.54415 0.00025 0.00706 -0.00949 -0.00234 3.54181 R31 2.88332 0.00120 0.00086 0.00115 0.00192 2.88524 R32 2.07509 0.00011 -0.00027 0.00052 0.00026 2.07534 R33 2.06673 -0.00045 -0.00056 -0.00024 -0.00080 2.06594 R34 2.87853 0.00186 0.00177 0.00110 0.00286 2.88139 R35 2.06462 0.00000 0.00044 -0.00022 0.00022 2.06484 R36 2.07116 0.00031 0.00069 -0.00012 0.00058 2.07174 R37 2.96932 -0.00067 -0.00183 0.00056 -0.00119 2.96813 R38 2.07467 -0.00008 -0.00071 0.00051 -0.00019 2.07447 R39 2.07339 0.00006 -0.00029 0.00032 0.00003 2.07342 R40 2.92005 -0.00189 -0.00201 -0.00083 -0.00284 2.91721 R41 2.06939 -0.00028 -0.00071 0.00028 -0.00043 2.06896 R42 2.04835 0.00046 0.00154 0.00175 0.00329 2.05164 R43 2.06834 -0.00004 -0.00026 -0.00001 -0.00027 2.06807 R44 2.07047 -0.00021 -0.00032 -0.00009 -0.00040 2.07006 R45 2.06964 0.00005 -0.00015 0.00028 0.00013 2.06976 R46 2.05610 0.00028 0.00088 0.00086 0.00174 2.05783 R47 2.06042 0.00078 0.00074 0.00027 0.00101 2.06143 R48 2.06953 -0.00034 -0.00059 -0.00002 -0.00061 2.06892 R49 2.07020 0.00032 0.00040 0.00021 0.00061 2.07081 R50 3.47555 0.00091 -0.00150 0.00430 0.00274 3.47830 R51 2.87659 -0.00026 0.00168 -0.00086 0.00071 2.87730 R52 2.06685 -0.00022 0.00043 -0.00104 -0.00062 2.06623 R53 2.06806 0.00028 0.00055 -0.00014 0.00041 2.06847 R54 3.45298 0.00001 0.00124 -0.00155 -0.00035 3.45263 R55 2.06702 0.00012 0.00067 -0.00065 0.00002 2.06704 R56 2.06654 -0.00019 0.00022 -0.00056 -0.00034 2.06620 A1 1.86426 -0.00081 -0.00364 0.00211 -0.00142 1.86284 A2 2.21753 0.00034 0.00226 -0.00168 0.00086 2.21839 A3 2.16030 0.00052 0.00311 -0.00172 0.00103 2.16133 A4 1.81465 -0.00007 -0.00124 -0.00019 -0.00148 1.81317 A5 1.96807 -0.00031 -0.00487 0.00492 0.00008 1.96815 A6 1.91975 -0.00006 0.00368 -0.00713 -0.00346 1.91629 A7 1.94629 0.00050 0.00202 0.00289 0.00492 1.95121 A8 1.94402 0.00002 0.00287 -0.00371 -0.00080 1.94322 A9 1.87226 -0.00008 -0.00226 0.00282 0.00055 1.87282 A10 1.81124 -0.00007 -0.00107 0.00113 0.00004 1.81128 A11 1.94511 0.00051 0.00208 -0.00005 0.00206 1.94717 A12 1.94562 -0.00009 0.00357 -0.00302 0.00056 1.94618 A13 1.92340 -0.00032 -0.00434 0.00366 -0.00065 1.92275 A14 1.95326 0.00010 0.00234 -0.00292 -0.00058 1.95267 A15 1.88560 -0.00012 -0.00251 0.00119 -0.00133 1.88427 A16 1.79348 -0.00038 -0.00493 0.00215 -0.00272 1.79077 A17 1.94762 0.00058 0.00143 0.00121 0.00251 1.95013 A18 1.95771 -0.00025 0.00055 -0.00019 0.00040 1.95810 A19 1.98799 -0.00051 -0.00240 -0.00293 -0.00521 1.98278 A20 1.92067 0.00025 0.00475 -0.00273 0.00191 1.92258 A21 1.85878 0.00029 0.00059 0.00227 0.00290 1.86167 A22 1.67154 0.00075 0.00054 0.00055 0.00110 1.67263 A23 2.04211 -0.00064 -0.00455 0.00200 -0.00262 2.03949 A24 1.96085 0.00000 0.00017 0.00227 0.00248 1.96333 A25 1.99504 -0.00019 0.00275 -0.00385 -0.00109 1.99395 A26 1.93789 -0.00109 -0.00402 -0.00254 -0.00656 1.93133 A27 1.85530 0.00100 0.00438 0.00118 0.00555 1.86085 A28 2.04182 -0.00038 0.00400 -0.00340 0.00077 2.04258 A29 1.91491 0.00056 0.00214 -0.00234 -0.00024 1.91468 A30 1.86150 -0.00064 -0.00376 0.00147 -0.00236 1.85914 A31 1.95349 -0.00013 -0.00257 0.00070 -0.00181 1.95167 A32 1.80897 0.00064 -0.00075 0.00574 0.00484 1.81381 A33 1.87018 -0.00007 0.00034 -0.00151 -0.00115 1.86904 A34 2.19187 0.00103 0.00163 -0.00002 0.00189 2.19376 A35 2.05778 -0.00062 -0.00172 0.00106 -0.00077 2.05701 A36 2.02611 -0.00040 0.00090 -0.00181 -0.00103 2.02508 A37 2.01507 -0.00090 -0.00015 -0.01071 -0.01089 2.00418 A38 1.92385 0.00062 0.00516 -0.00366 0.00133 1.92518 A39 1.90646 0.00094 -0.00171 0.01348 0.01186 1.91833 A40 1.87974 -0.00012 -0.00417 -0.00185 -0.00605 1.87369 A41 1.87064 -0.00026 0.00332 0.00100 0.00435 1.87499 A42 1.86142 -0.00027 -0.00275 0.00268 -0.00009 1.86133 A43 2.16711 0.00086 0.00398 -0.01028 -0.00749 2.15962 A44 2.05887 -0.00155 -0.00403 0.00194 -0.00405 2.05482 A45 2.05139 0.00059 -0.00215 -0.00082 -0.00488 2.04651 A46 1.92489 -0.00101 0.00321 -0.00270 0.00034 1.92523 A47 2.03205 -0.00023 0.00091 -0.00139 -0.00035 2.03170 A48 1.87709 0.00034 -0.00450 -0.00617 -0.01074 1.86635 A49 2.01902 0.00203 0.00729 0.00999 0.01731 2.03633 A50 1.79616 -0.00043 -0.00113 -0.00323 -0.00438 1.79178 A51 1.78667 -0.00082 -0.00867 0.00207 -0.00661 1.78006 A52 1.95239 -0.00136 -0.00026 -0.00056 -0.00078 1.95162 A53 2.00787 0.00115 0.00232 -0.00328 -0.00103 2.00684 A54 1.86687 -0.00086 -0.00042 -0.01081 -0.01131 1.85555 A55 1.89457 0.00041 -0.00403 0.01210 0.00805 1.90261 A56 1.88269 0.00077 -0.00253 0.00780 0.00517 1.88786 A57 1.85289 -0.00006 0.00498 -0.00525 -0.00012 1.85277 A58 1.96194 0.00081 0.00043 0.00194 0.00235 1.96429 A59 1.88102 -0.00012 -0.00029 0.00089 0.00057 1.88159 A60 1.90502 -0.00031 -0.00494 0.00678 0.00189 1.90691 A61 1.89481 -0.00063 0.00279 -0.00338 -0.00056 1.89425 A62 1.94823 0.00013 0.00214 -0.00476 -0.00264 1.94559 A63 1.86928 0.00007 -0.00018 -0.00157 -0.00174 1.86754 A64 1.89756 -0.00129 0.00062 0.00149 0.00218 1.89974 A65 1.93379 0.00046 0.00112 -0.00302 -0.00189 1.93189 A66 1.91173 0.00015 -0.00070 0.00120 0.00046 1.91218 A67 1.93593 0.00080 0.00100 -0.00106 -0.00011 1.93582 A68 1.90721 0.00026 -0.00074 0.00215 0.00142 1.90863 A69 1.87740 -0.00037 -0.00138 -0.00068 -0.00205 1.87534 A70 2.01767 0.00097 0.00603 -0.00683 -0.00070 2.01696 A71 1.88516 -0.00047 0.00008 0.00229 0.00236 1.88752 A72 1.93755 0.00056 0.00046 0.00016 0.00055 1.93810 A73 1.87417 -0.00056 -0.00392 0.00260 -0.00133 1.87284 A74 1.89146 -0.00074 -0.00256 0.00149 -0.00111 1.89035 A75 1.84952 0.00016 -0.00077 0.00102 0.00027 1.84979 A76 1.95964 0.00192 0.00915 -0.00184 0.00730 1.96694 A77 1.82826 0.00027 -0.00140 0.00462 0.00315 1.83141 A78 1.99621 -0.00132 -0.00165 -0.00857 -0.01019 1.98602 A79 1.94572 -0.00117 0.00292 -0.00427 -0.00123 1.94448 A80 1.90809 -0.00068 -0.00703 -0.00298 -0.01007 1.89801 A81 1.82000 0.00088 -0.00242 0.01443 0.01203 1.83203 A82 1.93495 -0.00041 -0.00036 -0.00088 -0.00123 1.93372 A83 1.97851 0.00002 0.00129 -0.00304 -0.00175 1.97675 A84 1.91357 -0.00047 -0.00429 0.00423 -0.00005 1.91352 A85 1.88688 0.00030 0.00163 -0.00092 0.00071 1.88758 A86 1.86830 0.00039 0.00055 0.00185 0.00240 1.87070 A87 1.87753 0.00021 0.00124 -0.00103 0.00021 1.87774 A88 1.92121 -0.00088 -0.00334 0.00062 -0.00272 1.91849 A89 1.92834 0.00029 0.00199 -0.00053 0.00145 1.92979 A90 1.98159 0.00059 -0.00110 0.00171 0.00062 1.98221 A91 1.87449 0.00022 0.00075 0.00034 0.00109 1.87558 A92 1.87676 0.00004 0.00190 -0.00199 -0.00009 1.87667 A93 1.87751 -0.00027 -0.00004 -0.00027 -0.00031 1.87721 A94 1.98430 -0.00054 -0.00293 0.00250 -0.00042 1.98387 A95 1.91724 -0.00061 -0.00309 0.00045 -0.00264 1.91460 A96 1.92124 0.00097 0.00395 -0.00029 0.00366 1.92490 A97 1.87352 0.00042 0.00107 -0.00112 -0.00004 1.87348 A98 1.88279 -0.00023 0.00007 -0.00111 -0.00105 1.88174 A99 1.88138 -0.00001 0.00109 -0.00061 0.00047 1.88185 A100 1.71632 -0.00046 -0.00176 0.00024 -0.00103 1.71529 A101 1.90258 0.00059 -0.00213 0.00689 0.00484 1.90742 A102 1.91315 -0.00018 0.00439 -0.00691 -0.00254 1.91061 A103 1.87091 0.00005 0.00131 -0.00035 0.00093 1.87184 A104 1.92945 -0.00055 -0.00376 0.00162 -0.00214 1.92731 A105 1.94514 0.00008 0.00230 -0.00226 0.00000 1.94514 A106 1.90158 0.00003 -0.00185 0.00077 -0.00106 1.90052 A107 1.85767 -0.00005 0.00210 0.00065 0.00282 1.86050 A108 1.95300 0.00031 0.00070 -0.00031 0.00034 1.95334 A109 1.94682 -0.00020 -0.00432 0.00365 -0.00065 1.94618 A110 1.87612 0.00005 0.00117 -0.00099 0.00017 1.87629 A111 1.92477 0.00015 0.00208 -0.00232 -0.00026 1.92450 A112 1.90384 -0.00024 -0.00141 -0.00088 -0.00228 1.90155 A113 1.66973 0.00031 0.00322 -0.00730 -0.00364 1.66610 D1 0.46590 -0.00002 0.00066 -0.00129 -0.00063 0.46527 D2 2.57680 0.00038 -0.00029 0.00476 0.00443 2.58123 D3 -1.61739 0.00004 -0.00384 0.00666 0.00280 -1.61459 D4 -2.37765 -0.00025 -0.00591 0.00342 -0.00241 -2.38006 D5 -0.26675 0.00014 -0.00687 0.00947 0.00265 -0.26410 D6 1.82224 -0.00020 -0.01041 0.01137 0.00102 1.82326 D7 -0.81862 -0.00063 -0.00739 0.00389 -0.00353 -0.82215 D8 -2.93144 -0.00062 -0.00911 0.00730 -0.00182 -2.93327 D9 1.19842 -0.00148 -0.01159 0.00201 -0.00959 1.18884 D10 2.03717 -0.00043 -0.00121 -0.00065 -0.00183 2.03533 D11 -0.07566 -0.00042 -0.00293 0.00276 -0.00013 -0.07579 D12 -2.22897 -0.00128 -0.00541 -0.00253 -0.00789 -2.23687 D13 0.10829 -0.00059 -0.00537 -0.00195 -0.00731 0.10098 D14 3.11375 -0.00059 0.00255 -0.00915 -0.00660 3.10715 D15 -2.68833 -0.00065 -0.01195 0.00292 -0.00899 -2.69732 D16 0.31712 -0.00065 -0.00403 -0.00428 -0.00829 0.30884 D17 0.10563 -0.00010 0.00441 -0.00206 0.00239 0.10802 D18 -1.96394 0.00006 0.00913 -0.00703 0.00212 -1.96182 D19 2.21090 -0.00007 0.00842 -0.00643 0.00200 2.21291 D20 -2.01981 0.00004 0.00994 -0.00942 0.00056 -2.01924 D21 2.19381 0.00021 0.01467 -0.01438 0.00029 2.19411 D22 0.08547 0.00007 0.01395 -0.01378 0.00018 0.08565 D23 2.17231 -0.00021 0.00948 -0.01244 -0.00294 2.16937 D24 0.10275 -0.00005 0.01420 -0.01741 -0.00321 0.09954 D25 -2.00560 -0.00018 0.01348 -0.01681 -0.00333 -2.00892 D26 -0.61565 -0.00022 -0.00789 0.00398 -0.00398 -0.61963 D27 1.52133 -0.00077 -0.01301 0.00243 -0.01056 1.51077 D28 -2.67775 -0.00018 -0.01088 0.00604 -0.00484 -2.68258 D29 1.46881 0.00018 -0.00815 0.00635 -0.00186 1.46695 D30 -2.67740 -0.00037 -0.01328 0.00480 -0.00844 -2.68584 D31 -0.59329 0.00022 -0.01114 0.00841 -0.00272 -0.59601 D32 -2.71576 -0.00012 -0.01273 0.00842 -0.00436 -2.72013 D33 -0.57878 -0.00067 -0.01786 0.00687 -0.01095 -0.58973 D34 1.50533 -0.00008 -0.01572 0.01048 -0.00522 1.50011 D35 0.86458 0.00069 0.00994 -0.00564 0.00434 0.86892 D36 3.01346 0.00031 0.00607 -0.00457 0.00148 3.01494 D37 -1.17111 0.00067 0.01072 -0.00766 0.00305 -1.16805 D38 -1.24494 0.00051 0.01263 -0.00696 0.00578 -1.23915 D39 0.90394 0.00013 0.00875 -0.00589 0.00292 0.90687 D40 3.00256 0.00049 0.01341 -0.00898 0.00450 3.00706 D41 2.95259 0.00031 0.01008 -0.00595 0.00420 2.95678 D42 -1.18172 -0.00007 0.00620 -0.00488 0.00134 -1.18038 D43 0.91690 0.00029 0.01086 -0.00797 0.00292 0.91981 D44 -0.68530 0.00029 0.01129 -0.00431 0.00713 -0.67817 D45 -2.93463 0.00028 0.00939 -0.00014 0.00926 -2.92536 D46 1.32856 0.00042 0.00996 0.00202 0.01201 1.34057 D47 1.33575 -0.00014 0.00443 -0.00265 0.00198 1.33773 D48 -0.91358 -0.00015 0.00254 0.00152 0.00411 -0.90947 D49 -2.93357 0.00000 0.00311 0.00367 0.00686 -2.92672 D50 -2.82707 0.00006 0.00933 -0.00631 0.00318 -2.82388 D51 1.20679 0.00005 0.00744 -0.00214 0.00532 1.21211 D52 -0.81320 0.00020 0.00801 0.00002 0.00806 -0.80514 D53 3.08108 0.00004 -0.00367 0.00650 0.00281 3.08389 D54 -1.13472 -0.00006 -0.00361 0.00698 0.00336 -1.13136 D55 0.97626 0.00022 -0.00297 0.00744 0.00446 0.98072 D56 1.14840 -0.00037 -0.00326 0.00719 0.00392 1.15232 D57 -3.06740 -0.00047 -0.00319 0.00767 0.00447 -3.06293 D58 -0.95643 -0.00019 -0.00255 0.00813 0.00557 -0.95086 D59 -0.99569 0.00041 -0.00312 0.01203 0.00893 -0.98676 D60 1.07170 0.00032 -0.00305 0.01250 0.00947 1.08117 D61 -3.10051 0.00059 -0.00241 0.01297 0.01058 -3.08993 D62 -0.79283 -0.00009 -0.00238 -0.00541 -0.00780 -0.80063 D63 1.30681 -0.00035 -0.00517 -0.00484 -0.01002 1.29678 D64 -2.90732 -0.00014 -0.00333 -0.00549 -0.00883 -2.91615 D65 1.05612 0.00022 -0.00380 -0.00494 -0.00874 1.04738 D66 -3.12743 -0.00004 -0.00659 -0.00437 -0.01096 -3.13839 D67 -1.05836 0.00017 -0.00475 -0.00503 -0.00977 -1.06813 D68 -3.04740 -0.00002 0.00003 -0.01052 -0.01047 -3.05788 D69 -0.94776 -0.00028 -0.00276 -0.00995 -0.01270 -0.96047 D70 1.12130 -0.00007 -0.00092 -0.01060 -0.01151 1.10979 D71 -2.10113 -0.00066 -0.01270 0.00816 -0.00465 -2.10578 D72 1.15922 0.00034 0.00698 0.10127 0.10818 1.26740 D73 0.12965 -0.00032 -0.00845 0.00239 -0.00604 0.12362 D74 -2.89318 0.00069 0.01123 0.09550 0.10680 -2.78638 D75 2.13930 -0.00011 -0.00963 0.00414 -0.00551 2.13379 D76 -0.88353 0.00090 0.01005 0.09726 0.10733 -0.77621 D77 1.68246 -0.00044 0.00038 0.01359 0.01397 1.69643 D78 -2.46627 -0.00077 -0.00117 0.00032 -0.00091 -2.46718 D79 -0.42647 -0.00019 -0.00254 0.00940 0.00684 -0.41963 D80 -1.32519 -0.00042 -0.00725 0.02048 0.01326 -1.31193 D81 0.80927 -0.00075 -0.00880 0.00720 -0.00162 0.80765 D82 2.84907 -0.00017 -0.01017 0.01629 0.00613 2.85520 D83 -2.61245 -0.00108 -0.02195 -0.01873 -0.04079 -2.65324 D84 -0.26671 0.00067 -0.00646 -0.00798 -0.01455 -0.28127 D85 1.72440 -0.00026 -0.01982 -0.01041 -0.03028 1.69412 D86 1.51290 -0.00116 -0.02533 -0.00498 -0.03038 1.48252 D87 -2.42455 0.00058 -0.00984 0.00578 -0.00414 -2.42869 D88 -0.43344 -0.00034 -0.02320 0.00335 -0.01987 -0.45331 D89 -0.48421 -0.00066 -0.02174 -0.00767 -0.02946 -0.51367 D90 1.86153 0.00108 -0.00625 0.00308 -0.00323 1.85830 D91 -2.43055 0.00016 -0.01961 0.00065 -0.01895 -2.44950 D92 2.30681 0.00008 -0.01632 0.01567 -0.00059 2.30622 D93 -1.86211 -0.00010 -0.00849 0.01240 0.00403 -1.85807 D94 0.11943 0.00048 -0.01302 0.02838 0.01540 0.13483 D95 -0.95307 -0.00105 -0.03608 -0.07691 -0.11288 -1.06595 D96 1.16119 -0.00124 -0.02825 -0.08017 -0.10825 1.05294 D97 -3.14045 -0.00065 -0.03278 -0.06420 -0.09688 3.04585 D98 3.09894 0.00025 -0.00415 -0.00505 -0.00907 3.08987 D99 0.92669 -0.00009 -0.00029 -0.01848 -0.01860 0.90808 D100 -1.12633 -0.00011 -0.00763 -0.00255 -0.01016 -1.13649 D101 0.74674 -0.00038 -0.01647 -0.01012 -0.02660 0.72014 D102 -1.42551 -0.00072 -0.01260 -0.02355 -0.03613 -1.46164 D103 2.80466 -0.00073 -0.01994 -0.00762 -0.02769 2.77697 D104 -1.18599 -0.00001 -0.00855 -0.01491 -0.02343 -1.20943 D105 2.92494 -0.00035 -0.00468 -0.02834 -0.03296 2.89198 D106 0.87193 -0.00036 -0.01202 -0.01241 -0.02452 0.84741 D107 -0.90547 0.00071 0.01940 -0.00881 0.01048 -0.89499 D108 -2.95083 -0.00011 0.01310 -0.01061 0.00252 -2.94830 D109 1.32936 -0.00010 0.01857 -0.02395 -0.00540 1.32396 D110 1.39770 0.00111 0.03375 -0.00356 0.03010 1.42780 D111 -0.64766 0.00029 0.02744 -0.00535 0.02214 -0.62552 D112 -2.65066 0.00030 0.03291 -0.01869 0.01422 -2.63644 D113 -2.94718 0.00096 0.03017 -0.00196 0.02812 -2.91906 D114 1.29065 0.00014 0.02387 -0.00375 0.02016 1.31081 D115 -0.71235 0.00014 0.02934 -0.01709 0.01224 -0.70011 D116 -0.96841 0.00010 0.00160 0.01805 0.01961 -0.94881 D117 1.11889 -0.00027 0.00513 0.01562 0.02071 1.13960 D118 -3.13988 -0.00042 0.00218 0.01782 0.01996 -3.11993 D119 1.26572 0.00090 0.00134 0.02269 0.02393 1.28965 D120 -2.93016 0.00054 0.00487 0.02026 0.02503 -2.90513 D121 -0.90575 0.00039 0.00192 0.02246 0.02428 -0.88147 D122 -3.01685 0.00144 0.00383 0.02672 0.03065 -2.98621 D123 -0.92955 0.00108 0.00735 0.02429 0.03175 -0.89780 D124 1.09486 0.00093 0.00441 0.02649 0.03100 1.12586 D125 -2.16967 0.00006 0.03516 -0.05108 -0.01590 -2.18557 D126 1.91121 0.00067 0.03708 -0.05783 -0.02074 1.89047 D127 -0.10879 -0.00039 0.03944 -0.07004 -0.03063 -0.13943 D128 2.66558 0.00102 -0.02991 0.04494 0.01511 2.68068 D129 -1.51461 -0.00064 -0.03183 0.04254 0.01072 -1.50389 D130 0.51342 0.00017 -0.03523 0.05765 0.02250 0.53591 D131 1.08468 0.00026 0.00307 -0.00334 -0.00034 1.08434 D132 -1.04712 -0.00018 0.00069 -0.00107 -0.00043 -1.04755 D133 -3.11553 -0.00010 0.00214 0.00086 0.00297 -3.11256 D134 -0.99459 0.00033 0.00132 -0.00341 -0.00212 -0.99671 D135 -3.12639 -0.00012 -0.00106 -0.00114 -0.00221 -3.12860 D136 1.08839 -0.00004 0.00039 0.00079 0.00118 1.08957 D137 -3.05110 0.00056 -0.00149 0.00342 0.00190 -3.04920 D138 1.10029 0.00011 -0.00387 0.00570 0.00181 1.10210 D139 -0.96812 0.00019 -0.00242 0.00762 0.00521 -0.96292 D140 -1.00443 -0.00019 0.00899 -0.01114 -0.00221 -1.00664 D141 1.09476 -0.00063 0.00796 -0.01057 -0.00262 1.09214 D142 3.11539 -0.00040 0.00733 -0.00793 -0.00060 3.11478 D143 1.12607 0.00005 0.01145 -0.01460 -0.00319 1.12287 D144 -3.05793 -0.00039 0.01042 -0.01403 -0.00360 -3.06153 D145 -1.03730 -0.00016 0.00979 -0.01138 -0.00159 -1.03889 D146 -3.09022 0.00024 0.00990 -0.01474 -0.00490 -3.09512 D147 -0.99103 -0.00020 0.00886 -0.01417 -0.00531 -0.99635 D148 1.02959 0.00003 0.00823 -0.01152 -0.00330 1.02630 D149 -1.33461 -0.00197 -0.03620 0.01360 -0.02251 -1.35712 D150 0.78882 -0.00012 -0.02435 0.01190 -0.01239 0.77643 D151 2.84565 -0.00100 -0.03263 0.01461 -0.01796 2.82769 D152 2.84342 -0.00158 -0.03727 0.01315 -0.02411 2.81931 D153 -1.31634 0.00027 -0.02542 0.01145 -0.01398 -1.33032 D154 0.74049 -0.00061 -0.03370 0.01416 -0.01956 0.72093 D155 0.85264 -0.00111 -0.03318 0.00993 -0.02321 0.82942 D156 2.97607 0.00073 -0.02133 0.00823 -0.01309 2.96298 D157 -1.25029 -0.00015 -0.02961 0.01094 -0.01866 -1.26895 D158 -1.06026 0.00026 0.01380 -0.01807 -0.00415 -1.06441 D159 1.06558 0.00036 0.01659 -0.02211 -0.00540 1.06019 D160 -3.11934 0.00031 0.01599 -0.02244 -0.00632 -3.12566 D161 3.00868 -0.00074 0.00861 -0.00645 0.00209 3.01077 D162 -1.14866 -0.00064 0.01140 -0.01048 0.00084 -1.14782 D163 0.94961 -0.00068 0.01080 -0.01082 -0.00009 0.94952 D164 0.92616 0.00049 0.00990 -0.00787 0.00197 0.92813 D165 3.05200 0.00059 0.01268 -0.01191 0.00072 3.05273 D166 -1.13291 0.00054 0.01208 -0.01224 -0.00021 -1.13312 D167 -0.44961 0.00046 -0.03061 0.06040 0.02975 -0.41986 D168 1.66442 0.00004 -0.03387 0.06243 0.02856 1.69299 D169 -2.55730 0.00001 -0.03292 0.05941 0.02645 -2.53084 D170 0.85939 -0.00042 0.01035 -0.02685 -0.01648 0.84292 D171 2.90410 -0.00022 0.01342 -0.02781 -0.01438 2.88972 D172 -1.24081 -0.00046 0.00897 -0.02653 -0.01756 -1.25837 D173 -1.24466 -0.00023 0.00862 -0.02372 -0.01509 -1.25975 D174 0.80004 -0.00003 0.01169 -0.02469 -0.01300 0.78705 D175 2.93832 -0.00027 0.00725 -0.02340 -0.01618 2.92214 D176 2.92095 0.00005 0.01200 -0.02429 -0.01227 2.90868 D177 -1.31753 0.00025 0.01507 -0.02525 -0.01018 -1.32770 D178 0.82075 0.00002 0.01062 -0.02397 -0.01336 0.80739 D179 -0.84697 0.00022 0.01774 -0.02174 -0.00407 -0.85104 D180 -2.94217 -0.00015 0.01517 -0.02120 -0.00608 -2.94824 D181 1.26740 0.00003 0.01500 -0.01825 -0.00327 1.26413 Item Value Threshold Converged? Maximum Force 0.004086 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.225543 0.001800 NO RMS Displacement 0.043536 0.001200 NO Predicted change in Energy=-7.258183D-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 -2.162014 -1.132314 0.580021 2 6 0 -1.845158 -1.844710 -0.728065 3 6 0 -2.737800 -1.114905 -1.777337 4 6 0 -3.361377 0.056887 -0.979807 5 6 0 -3.574861 -0.572837 0.444450 6 6 0 -2.428540 1.318094 -0.975591 7 6 0 -1.289409 -0.736548 1.517089 8 6 0 0.203455 -0.809721 1.408347 9 6 0 -0.911029 1.067688 -0.847722 10 6 0 0.901189 0.530482 0.953897 11 6 0 2.244922 0.218482 0.206219 12 6 0 2.920912 1.502800 -0.318654 13 6 0 1.990494 2.337778 -1.195163 14 6 0 0.796789 2.786015 -0.359059 15 6 0 -0.041347 1.632095 0.298958 16 6 0 -0.854519 2.317956 1.417627 17 6 0 -4.028904 0.427425 1.513211 18 6 0 -4.651199 -1.686618 0.394000 19 8 0 -0.326101 0.601615 -1.818644 20 16 0 2.099999 -1.026380 -1.212933 21 6 0 3.379398 -2.222849 -0.647655 22 6 0 4.371193 -1.507427 0.259447 23 16 0 3.382682 -0.564892 1.472956 24 1 0 -0.788681 -1.794278 -0.990566 25 1 0 -2.110814 -2.905418 -0.647036 26 1 0 -3.523882 -1.769960 -2.160983 27 1 0 -2.151123 -0.762450 -2.624566 28 1 0 -4.322673 0.378056 -1.398974 29 1 0 -2.784339 2.035737 -0.236810 30 1 0 -2.536193 1.788627 -1.959477 31 1 0 -1.679328 -0.208359 2.383715 32 1 0 0.640314 -1.095328 2.369102 33 1 0 0.486601 -1.584484 0.693418 34 1 0 1.245058 1.037257 1.865648 35 1 0 3.216440 2.105942 0.550241 36 1 0 3.838559 1.236086 -0.849668 37 1 0 1.663477 1.764882 -2.066234 38 1 0 2.527244 3.219587 -1.564253 39 1 0 1.168613 3.423748 0.453424 40 1 0 0.116334 3.413380 -0.948345 41 1 0 -1.416192 3.170799 1.022823 42 1 0 -1.555057 1.650112 1.909492 43 1 0 -0.174119 2.705037 2.182403 44 1 0 -5.031626 0.798635 1.275047 45 1 0 -4.081837 -0.055732 2.494729 46 1 0 -3.373115 1.291652 1.607458 47 1 0 -4.399298 -2.508947 -0.277044 48 1 0 -4.789568 -2.111644 1.393423 49 1 0 -5.612321 -1.271828 0.069927 50 1 0 2.897722 -3.045744 -0.112533 51 1 0 3.869638 -2.620433 -1.541918 52 1 0 4.994432 -2.211320 0.818531 53 1 0 5.018478 -0.832802 -0.307473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4305950 0.1737967 0.1601283 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2568.9750040966 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2568.8930645590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.013038 -0.001025 -0.002488 Ang= -1.53 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 2896 248. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2922 2921. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -1651.88124953 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000346788 0.000812273 -0.000298187 2 6 -0.000150898 0.000302043 -0.000393728 3 6 -0.000353029 0.000624926 -0.000443863 4 6 -0.001080749 -0.000200596 -0.000381549 5 6 0.000044975 -0.000709979 0.000054324 6 6 0.000592382 -0.001313960 0.003214418 7 6 0.000052869 -0.000821179 0.000771244 8 6 -0.000308159 0.000440057 0.000660128 9 6 -0.002553434 -0.000110590 -0.010720231 10 6 -0.000578962 0.000880976 -0.000419895 11 6 0.001172261 0.000928540 -0.000566483 12 6 -0.000183528 0.000262272 0.000296394 13 6 0.000563617 -0.000176495 -0.000139862 14 6 -0.000283476 -0.000413717 0.000871660 15 6 0.000635732 0.000708101 0.002732144 16 6 0.000329343 0.000917510 -0.001003502 17 6 0.000053220 0.000070242 0.000561198 18 6 -0.000126144 0.000205653 -0.000312224 19 8 0.001114371 -0.002279962 0.007393345 20 16 -0.001484684 -0.000763708 -0.002338691 21 6 0.000468473 -0.000446353 0.000406688 22 6 -0.000666850 0.000089837 0.000079759 23 16 0.000253514 0.000375270 -0.000359009 24 1 -0.000008406 0.000215223 -0.000057319 25 1 0.000374781 -0.000043197 0.000008135 26 1 0.000053821 -0.000065214 -0.000264571 27 1 0.000200601 -0.000185381 -0.000595855 28 1 0.000053429 -0.000192809 -0.000012830 29 1 0.000380667 -0.000217405 -0.000008352 30 1 0.000492991 0.000167430 0.000447942 31 1 0.000653890 -0.000348459 0.000823439 32 1 0.000293614 -0.000092761 0.000159199 33 1 -0.000616301 0.000344794 0.000404760 34 1 -0.000303857 -0.000039548 -0.000228568 35 1 0.000183400 0.000026152 0.000334670 36 1 -0.000086533 -0.000145688 0.000064031 37 1 -0.000078380 0.000427197 -0.000136113 38 1 0.000045839 0.000270700 -0.000077567 39 1 -0.000236631 0.000015198 0.000511119 40 1 0.000009036 0.000012834 0.000204794 41 1 0.000232257 0.000304361 -0.000119991 42 1 0.000476928 0.000950961 -0.001692528 43 1 0.000119039 0.000108288 -0.000260743 44 1 0.000168201 -0.000125018 0.000051481 45 1 -0.000126395 0.000026763 0.000017575 46 1 -0.000597936 -0.000611870 0.000643396 47 1 0.000338205 -0.000148626 -0.000109717 48 1 0.000062117 0.000066530 -0.000064687 49 1 0.000003309 -0.000077678 0.000046694 50 1 0.000103853 0.000125153 -0.000026409 51 1 0.000077099 0.000070820 0.000085359 52 1 0.000190008 -0.000182009 -0.000019496 53 1 0.000377298 -0.000037899 0.000208077 ------------------------------------------------------------------- Cartesian Forces: Max 0.010720231 RMS 0.001220500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004844344 RMS 0.000929533 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= 5.56D-04 DEPred=-7.26D-04 R=-7.66D-01 Trust test=-7.66D-01 RLast= 3.23D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00226 0.00233 0.00267 0.00298 0.00352 Eigenvalues --- 0.00422 0.00456 0.00713 0.00746 0.00919 Eigenvalues --- 0.00999 0.01280 0.01390 0.01660 0.01846 Eigenvalues --- 0.01966 0.02269 0.02680 0.02865 0.03226 Eigenvalues --- 0.03386 0.03560 0.03922 0.04060 0.04101 Eigenvalues --- 0.04126 0.04238 0.04390 0.04558 0.04690 Eigenvalues --- 0.04790 0.04870 0.04907 0.04971 0.05142 Eigenvalues --- 0.05164 0.05176 0.05197 0.05328 0.05463 Eigenvalues --- 0.05530 0.05584 0.05588 0.05607 0.05785 Eigenvalues --- 0.05819 0.05839 0.06027 0.06200 0.06334 Eigenvalues --- 0.06492 0.06858 0.07099 0.07338 0.07717 Eigenvalues --- 0.07774 0.07884 0.08134 0.08222 0.08712 Eigenvalues --- 0.08835 0.09164 0.09354 0.09559 0.09735 Eigenvalues --- 0.09927 0.10011 0.10305 0.10488 0.10843 Eigenvalues --- 0.10994 0.11134 0.11180 0.12017 0.12431 Eigenvalues --- 0.13130 0.13962 0.14488 0.15736 0.15894 Eigenvalues --- 0.15954 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16172 0.16418 0.17040 Eigenvalues --- 0.18886 0.19242 0.20089 0.20382 0.20699 Eigenvalues --- 0.21556 0.21882 0.22156 0.23715 0.24056 Eigenvalues --- 0.24444 0.25043 0.25158 0.25425 0.25488 Eigenvalues --- 0.25790 0.26406 0.26928 0.27204 0.27396 Eigenvalues --- 0.27741 0.27935 0.28508 0.28711 0.28791 Eigenvalues --- 0.29284 0.29424 0.29980 0.30409 0.32185 Eigenvalues --- 0.33247 0.33511 0.33681 0.33716 0.33759 Eigenvalues --- 0.33787 0.33823 0.33851 0.33965 0.33966 Eigenvalues --- 0.34016 0.34025 0.34046 0.34073 0.34075 Eigenvalues --- 0.34111 0.34125 0.34146 0.34199 0.34219 Eigenvalues --- 0.34338 0.34342 0.34402 0.34418 0.34438 Eigenvalues --- 0.34729 0.34969 0.35053 0.35181 0.35341 Eigenvalues --- 0.39119 0.53854 0.87671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.06508426D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.26296 0.45475 0.28229 Iteration 1 RMS(Cart)= 0.02339125 RMS(Int)= 0.00071600 Iteration 2 RMS(Cart)= 0.00102057 RMS(Int)= 0.00011372 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00011372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87772 -0.00026 0.00242 -0.00395 -0.00154 2.87618 R2 2.88301 0.00128 -0.00025 0.00043 0.00010 2.88312 R3 2.53263 -0.00040 0.00003 0.00004 0.00001 2.53264 R4 2.94603 -0.00042 0.00006 -0.00010 -0.00001 2.94602 R5 2.05936 0.00010 -0.00090 0.00160 0.00070 2.06006 R6 2.07202 0.00012 0.00027 -0.00039 -0.00012 2.07191 R7 2.92633 -0.00057 0.00124 -0.00307 -0.00180 2.92453 R8 2.06509 -0.00008 -0.00020 0.00052 0.00031 2.06540 R9 2.05816 0.00063 0.00040 -0.00020 0.00020 2.05837 R10 2.97032 0.00076 0.00247 -0.00534 -0.00292 2.96739 R11 2.96443 -0.00011 0.00175 -0.00432 -0.00253 2.96190 R12 2.07263 0.00009 -0.00032 0.00068 0.00036 2.07299 R13 2.89624 -0.00010 0.00013 -0.00027 -0.00014 2.89610 R14 2.92850 -0.00040 -0.00075 0.00093 0.00018 2.92868 R15 2.91649 0.00069 0.00030 -0.00018 0.00017 2.91666 R16 2.05919 -0.00044 -0.00015 0.00002 -0.00014 2.05906 R17 2.07097 -0.00044 -0.00006 0.00003 -0.00003 2.07094 R18 2.83196 0.00044 0.00163 -0.00203 -0.00044 2.83152 R19 2.05456 -0.00063 -0.00111 0.00165 0.00054 2.05510 R20 2.98164 0.00183 0.00756 -0.01207 -0.00453 2.97711 R21 2.06618 0.00006 -0.00084 0.00176 0.00092 2.06710 R22 2.06279 -0.00063 -0.00149 0.00224 0.00075 2.06354 R23 2.92131 0.00426 0.00501 -0.00568 -0.00060 2.92071 R24 2.31602 0.00029 -0.00063 0.00116 0.00053 2.31655 R25 2.96511 0.00170 0.00651 -0.01043 -0.00391 2.96120 R26 3.00631 0.00002 0.00442 -0.00633 -0.00184 3.00448 R27 2.07557 0.00005 -0.00020 0.00049 0.00029 2.07585 R28 2.91651 -0.00081 -0.00237 0.00209 -0.00031 2.91620 R29 3.57786 -0.00036 -0.00062 -0.00094 -0.00145 3.57641 R30 3.54181 0.00001 0.00540 -0.00852 -0.00304 3.53877 R31 2.88524 -0.00050 -0.00097 0.00091 -0.00009 2.88515 R32 2.07534 -0.00007 -0.00033 0.00057 0.00025 2.07559 R33 2.06594 -0.00010 0.00030 -0.00046 -0.00016 2.06578 R34 2.88139 -0.00024 -0.00119 0.00217 0.00098 2.88237 R35 2.06484 -0.00044 0.00007 -0.00022 -0.00015 2.06469 R36 2.07174 0.00015 -0.00006 0.00030 0.00024 2.07198 R37 2.96813 -0.00111 -0.00007 0.00026 0.00021 2.96834 R38 2.07447 -0.00001 -0.00023 0.00036 0.00014 2.07461 R39 2.07342 -0.00013 -0.00017 0.00026 0.00009 2.07351 R40 2.91721 -0.00056 0.00105 -0.00216 -0.00111 2.91610 R41 2.06896 -0.00016 -0.00005 -0.00003 -0.00008 2.06888 R42 2.05164 -0.00190 -0.00162 0.00206 0.00043 2.05207 R43 2.06807 0.00013 0.00006 0.00004 0.00010 2.06817 R44 2.07006 -0.00008 0.00013 -0.00027 -0.00014 2.06992 R45 2.06976 0.00004 -0.00017 0.00036 0.00018 2.06995 R46 2.05783 -0.00093 -0.00082 0.00103 0.00021 2.05804 R47 2.06143 0.00033 -0.00036 0.00100 0.00064 2.06207 R48 2.06892 -0.00003 0.00014 -0.00026 -0.00012 2.06879 R49 2.07081 0.00003 -0.00024 0.00050 0.00027 2.07107 R50 3.47830 0.00063 -0.00281 0.00359 0.00076 3.47905 R51 2.87730 0.00034 0.00035 -0.00067 -0.00042 2.87688 R52 2.06623 -0.00006 0.00068 -0.00111 -0.00043 2.06580 R53 2.06847 0.00000 -0.00002 0.00008 0.00006 2.06853 R54 3.45263 0.00031 0.00091 -0.00163 -0.00079 3.45184 R55 2.06704 0.00001 0.00034 -0.00051 -0.00017 2.06687 R56 2.06620 -0.00006 0.00036 -0.00058 -0.00022 2.06598 A1 1.86284 0.00008 -0.00085 0.00018 -0.00062 1.86222 A2 2.21839 -0.00282 0.00054 -0.00249 -0.00180 2.21659 A3 2.16133 0.00270 0.00086 0.00155 0.00223 2.16355 A4 1.81317 0.00009 0.00044 -0.00128 -0.00087 1.81230 A5 1.96815 -0.00012 -0.00260 0.00406 0.00149 1.96963 A6 1.91629 0.00004 0.00447 -0.00685 -0.00237 1.91392 A7 1.95121 0.00029 -0.00257 0.00443 0.00186 1.95307 A8 1.94322 -0.00025 0.00208 -0.00332 -0.00119 1.94203 A9 1.87282 -0.00007 -0.00159 0.00251 0.00092 1.87374 A10 1.81128 0.00039 -0.00058 0.00008 -0.00052 1.81076 A11 1.94717 -0.00042 -0.00043 0.00150 0.00109 1.94826 A12 1.94618 0.00036 0.00145 -0.00180 -0.00035 1.94583 A13 1.92275 0.00008 -0.00178 0.00348 0.00171 1.92446 A14 1.95267 -0.00041 0.00165 -0.00260 -0.00095 1.95172 A15 1.88427 -0.00001 -0.00033 -0.00056 -0.00090 1.88338 A16 1.79077 0.00007 -0.00056 -0.00137 -0.00193 1.78884 A17 1.95013 -0.00274 -0.00110 -0.00293 -0.00406 1.94606 A18 1.95810 0.00036 0.00000 -0.00005 -0.00004 1.95807 A19 1.98278 0.00259 0.00259 -0.00113 0.00148 1.98426 A20 1.92258 -0.00052 0.00106 -0.00026 0.00077 1.92335 A21 1.86167 0.00027 -0.00183 0.00538 0.00357 1.86524 A22 1.67263 -0.00037 -0.00052 -0.00028 -0.00082 1.67182 A23 2.03949 0.00040 -0.00044 0.00344 0.00298 2.04248 A24 1.96333 0.00015 -0.00174 0.00132 -0.00041 1.96292 A25 1.99395 0.00073 0.00224 -0.00220 0.00003 1.99398 A26 1.93133 -0.00016 0.00274 -0.00558 -0.00283 1.92850 A27 1.86085 -0.00067 -0.00181 0.00238 0.00058 1.86143 A28 2.04258 -0.00142 0.00152 -0.00294 -0.00142 2.04117 A29 1.91468 0.00213 0.00129 0.00291 0.00420 1.91888 A30 1.85914 -0.00144 -0.00022 -0.00432 -0.00456 1.85458 A31 1.95167 0.00006 0.00000 0.00261 0.00264 1.95431 A32 1.81381 0.00055 -0.00396 0.00404 0.00003 1.81385 A33 1.86904 0.00000 0.00102 -0.00286 -0.00183 1.86721 A34 2.19376 -0.00344 -0.00054 -0.00126 -0.00160 2.19216 A35 2.05701 0.00154 -0.00033 0.00237 0.00194 2.05895 A36 2.02508 0.00189 0.00123 -0.00074 0.00040 2.02548 A37 2.00418 0.00253 0.00795 -0.00737 0.00052 2.00470 A38 1.92518 -0.00020 0.00171 -0.00302 -0.00130 1.92388 A39 1.91833 -0.00151 -0.00963 0.01307 0.00352 1.92185 A40 1.87369 0.00004 0.00229 -0.00346 -0.00107 1.87261 A41 1.87499 -0.00110 -0.00148 0.00149 -0.00003 1.87496 A42 1.86133 0.00011 -0.00137 -0.00052 -0.00190 1.85943 A43 2.15962 0.00433 0.00760 -0.00092 0.00604 2.16566 A44 2.05482 -0.00389 0.00088 0.00443 0.00425 2.05907 A45 2.04651 0.00026 0.00247 0.00525 0.00667 2.05318 A46 1.92523 0.00024 0.00142 -0.00602 -0.00456 1.92067 A47 2.03170 0.00047 0.00073 0.00306 0.00384 2.03554 A48 1.86635 0.00016 0.00557 -0.01000 -0.00444 1.86191 A49 2.03633 -0.00121 -0.00896 0.01302 0.00408 2.04041 A50 1.79178 0.00008 0.00264 -0.00239 0.00021 1.79199 A51 1.78006 0.00036 0.00036 -0.00060 -0.00020 1.77985 A52 1.95162 0.00066 0.00043 -0.00118 -0.00062 1.95100 A53 2.00684 -0.00044 0.00197 -0.00584 -0.00395 2.00290 A54 1.85555 0.00012 0.00812 -0.01167 -0.00365 1.85190 A55 1.90261 -0.00069 -0.00803 0.01050 0.00239 1.90500 A56 1.88786 -0.00035 -0.00513 0.01020 0.00497 1.89283 A57 1.85277 0.00073 0.00268 -0.00164 0.00137 1.85414 A58 1.96429 -0.00048 -0.00151 -0.00120 -0.00269 1.96160 A59 1.88159 -0.00044 -0.00057 0.00305 0.00248 1.88407 A60 1.90691 0.00051 -0.00396 0.00737 0.00339 1.91030 A61 1.89425 0.00092 0.00187 -0.00081 0.00106 1.89531 A62 1.94559 -0.00043 0.00305 -0.00648 -0.00342 1.94218 A63 1.86754 -0.00006 0.00119 -0.00176 -0.00056 1.86698 A64 1.89974 0.00040 -0.00128 0.00261 0.00136 1.90110 A65 1.93189 -0.00022 0.00198 -0.00345 -0.00147 1.93042 A66 1.91218 -0.00010 -0.00070 0.00125 0.00054 1.91272 A67 1.93582 -0.00039 0.00061 -0.00068 -0.00008 1.93574 A68 1.90863 0.00022 -0.00143 0.00234 0.00089 1.90953 A69 1.87534 0.00009 0.00079 -0.00203 -0.00124 1.87411 A70 2.01696 0.00059 0.00366 -0.00072 0.00301 2.01997 A71 1.88752 0.00028 -0.00170 0.00094 -0.00077 1.88675 A72 1.93810 -0.00024 -0.00016 -0.00054 -0.00073 1.93736 A73 1.87284 -0.00077 -0.00107 -0.00063 -0.00171 1.87113 A74 1.89035 -0.00006 -0.00051 0.00090 0.00036 1.89071 A75 1.84979 0.00014 -0.00060 0.00011 -0.00048 1.84931 A76 1.96694 -0.00161 -0.00061 0.00282 0.00221 1.96914 A77 1.83141 0.00121 -0.00305 0.00671 0.00361 1.83502 A78 1.98602 0.00160 0.00665 -0.00847 -0.00172 1.98429 A79 1.94448 0.00030 0.00243 -0.00362 -0.00114 1.94335 A80 1.89801 0.00107 0.00376 -0.00629 -0.00252 1.89550 A81 1.83203 -0.00265 -0.01013 0.00971 -0.00047 1.83156 A82 1.93372 -0.00015 0.00072 -0.00114 -0.00041 1.93331 A83 1.97675 0.00087 0.00196 -0.00202 -0.00006 1.97669 A84 1.91352 -0.00046 -0.00220 0.00312 0.00093 1.91445 A85 1.88758 -0.00006 0.00033 -0.00003 0.00030 1.88789 A86 1.87070 -0.00004 -0.00149 0.00184 0.00036 1.87107 A87 1.87774 -0.00021 0.00049 -0.00161 -0.00113 1.87661 A88 1.91849 -0.00051 0.00026 -0.00148 -0.00121 1.91728 A89 1.92979 0.00011 -0.00004 0.00066 0.00062 1.93041 A90 1.98221 0.00074 -0.00103 0.00289 0.00186 1.98407 A91 1.87558 0.00004 -0.00041 0.00062 0.00021 1.87578 A92 1.87667 -0.00019 0.00105 -0.00241 -0.00135 1.87532 A93 1.87721 -0.00023 0.00021 -0.00043 -0.00022 1.87698 A94 1.98387 -0.00031 -0.00121 0.00166 0.00044 1.98432 A95 1.91460 -0.00010 0.00033 -0.00078 -0.00045 1.91416 A96 1.92490 0.00020 -0.00064 0.00200 0.00136 1.92626 A97 1.87348 0.00016 0.00059 -0.00124 -0.00065 1.87283 A98 1.88174 0.00003 0.00081 -0.00166 -0.00085 1.88089 A99 1.88185 0.00002 0.00022 -0.00014 0.00008 1.88193 A100 1.71529 -0.00022 -0.00016 -0.00121 -0.00055 1.71474 A101 1.90742 -0.00024 -0.00468 0.00703 0.00264 1.91006 A102 1.91061 0.00017 0.00415 -0.00654 -0.00245 1.90816 A103 1.87184 0.00018 0.00000 0.00117 0.00105 1.87289 A104 1.92731 0.00000 -0.00038 0.00070 0.00026 1.92756 A105 1.94514 -0.00009 0.00120 -0.00217 -0.00103 1.94410 A106 1.90052 -0.00001 -0.00018 -0.00036 -0.00051 1.90001 A107 1.86050 0.00043 -0.00098 0.00338 0.00252 1.86302 A108 1.95334 -0.00010 0.00011 -0.00103 -0.00102 1.95233 A109 1.94618 -0.00033 -0.00177 0.00241 0.00068 1.94686 A110 1.87629 -0.00004 0.00049 -0.00008 0.00035 1.87664 A111 1.92450 0.00009 0.00128 -0.00182 -0.00057 1.92394 A112 1.90155 -0.00004 0.00095 -0.00286 -0.00190 1.89966 A113 1.66610 -0.00039 0.00436 -0.00527 -0.00033 1.66576 D1 0.46527 -0.00025 0.00081 -0.00319 -0.00238 0.46289 D2 2.58123 0.00010 -0.00342 0.00357 0.00013 2.58136 D3 -1.61459 -0.00003 -0.00407 0.00470 0.00063 -1.61396 D4 -2.38006 -0.00067 -0.00130 -0.00089 -0.00214 -2.38220 D5 -0.26410 -0.00032 -0.00553 0.00587 0.00037 -0.26373 D6 1.82326 -0.00045 -0.00617 0.00700 0.00087 1.82413 D7 -0.82215 0.00044 -0.00125 -0.00070 -0.00197 -0.82412 D8 -2.93327 -0.00037 -0.00340 0.00067 -0.00274 -2.93600 D9 1.18884 0.00011 0.00103 -0.00671 -0.00569 1.18315 D10 2.03533 -0.00031 0.00072 -0.00375 -0.00304 2.03230 D11 -0.07579 -0.00111 -0.00143 -0.00238 -0.00380 -0.07959 D12 -2.23687 -0.00064 0.00300 -0.00976 -0.00675 -2.24362 D13 0.10098 -0.00062 0.00259 -0.01735 -0.01478 0.08620 D14 3.10715 -0.00050 0.00620 -0.01393 -0.00777 3.09937 D15 -2.69732 -0.00048 0.00040 -0.01430 -0.01390 -2.71122 D16 0.30884 -0.00036 0.00401 -0.01088 -0.00689 0.30195 D17 0.10802 0.00020 0.00053 0.00446 0.00501 0.11302 D18 -1.96182 0.00008 0.00319 -0.00045 0.00274 -1.95907 D19 2.21291 0.00014 0.00291 0.00047 0.00338 2.21628 D20 -2.01924 0.00013 0.00477 -0.00203 0.00275 -2.01649 D21 2.19411 0.00001 0.00743 -0.00694 0.00049 2.19460 D22 0.08565 0.00006 0.00714 -0.00602 0.00113 0.08677 D23 2.16937 0.00019 0.00710 -0.00598 0.00113 2.17050 D24 0.09954 0.00007 0.00976 -0.01089 -0.00113 0.09841 D25 -2.00892 0.00012 0.00948 -0.00996 -0.00049 -2.00942 D26 -0.61963 -0.00017 -0.00118 -0.00522 -0.00643 -0.62606 D27 1.51077 0.00155 0.00101 -0.00892 -0.00792 1.50285 D28 -2.68258 0.00023 -0.00210 -0.00410 -0.00620 -2.68878 D29 1.46695 -0.00040 -0.00288 -0.00171 -0.00461 1.46234 D30 -2.68584 0.00132 -0.00069 -0.00541 -0.00609 -2.69193 D31 -0.59601 0.00000 -0.00380 -0.00058 -0.00437 -0.60038 D32 -2.72013 -0.00063 -0.00342 -0.00177 -0.00521 -2.72533 D33 -0.58973 0.00109 -0.00123 -0.00547 -0.00669 -0.59642 D34 1.50011 -0.00023 -0.00434 -0.00064 -0.00497 1.49513 D35 0.86892 -0.00034 0.00198 0.00293 0.00493 0.87384 D36 3.01494 0.00021 0.00207 0.00588 0.00795 3.02288 D37 -1.16805 -0.00028 0.00333 0.00330 0.00662 -1.16143 D38 -1.23915 0.00158 0.00232 0.00795 0.01031 -1.22885 D39 0.90687 0.00212 0.00240 0.01090 0.01333 0.92019 D40 3.00706 0.00164 0.00367 0.00831 0.01200 3.01906 D41 2.95678 -0.00013 0.00216 0.00200 0.00418 2.96097 D42 -1.18038 0.00042 0.00224 0.00494 0.00720 -1.17318 D43 0.91981 -0.00007 0.00351 0.00236 0.00588 0.92569 D44 -0.67817 -0.00001 0.00062 0.00679 0.00747 -0.67070 D45 -2.92536 -0.00086 -0.00194 0.00290 0.00097 -2.92439 D46 1.34057 -0.00115 -0.00366 0.00713 0.00348 1.34406 D47 1.33773 -0.00009 0.00085 0.00233 0.00324 1.34097 D48 -0.90947 -0.00094 -0.00171 -0.00156 -0.00325 -0.91272 D49 -2.92672 -0.00122 -0.00343 0.00267 -0.00074 -2.92746 D50 -2.82388 0.00105 0.00252 0.00505 0.00763 -2.81625 D51 1.21211 0.00020 -0.00004 0.00117 0.00113 1.21324 D52 -0.80514 -0.00009 -0.00177 0.00540 0.00365 -0.80150 D53 3.08389 0.00021 -0.00399 0.01042 0.00643 3.09032 D54 -1.13136 0.00001 -0.00435 0.01067 0.00631 -1.12505 D55 0.98072 0.00031 -0.00483 0.01262 0.00778 0.98850 D56 1.15232 -0.00009 -0.00459 0.01005 0.00547 1.15778 D57 -3.06293 -0.00029 -0.00495 0.01030 0.00535 -3.05759 D58 -0.95086 0.00001 -0.00543 0.01225 0.00682 -0.94404 D59 -0.98676 0.00014 -0.00821 0.01682 0.00862 -0.97814 D60 1.08117 -0.00006 -0.00857 0.01707 0.00850 1.08968 D61 -3.08993 0.00024 -0.00905 0.01902 0.00998 -3.07996 D62 -0.80063 0.00019 0.00451 -0.00793 -0.00343 -0.80406 D63 1.29678 0.00012 0.00470 -0.00897 -0.00428 1.29250 D64 -2.91615 0.00021 0.00478 -0.00841 -0.00364 -2.91979 D65 1.04738 -0.00027 0.00446 -0.01059 -0.00613 1.04126 D66 -3.13839 -0.00034 0.00465 -0.01163 -0.00698 3.13781 D67 -1.06813 -0.00024 0.00473 -0.01107 -0.00634 -1.07447 D68 -3.05788 0.00008 0.00774 -0.01522 -0.00748 -3.06535 D69 -0.96047 0.00001 0.00793 -0.01626 -0.00833 -0.96879 D70 1.10979 0.00011 0.00801 -0.01570 -0.00768 1.10210 D71 -2.10578 -0.00128 -0.00319 -0.01098 -0.01423 -2.12002 D72 1.26740 -0.00484 -0.07610 -0.05667 -0.13280 1.13461 D73 0.12362 0.00056 0.00004 -0.00696 -0.00692 0.11670 D74 -2.78638 -0.00301 -0.07286 -0.05265 -0.12548 -2.91186 D75 2.13379 0.00089 -0.00096 -0.00684 -0.00782 2.12597 D76 -0.77621 -0.00268 -0.07387 -0.05254 -0.12638 -0.90259 D77 1.69643 -0.00153 -0.01009 0.00610 -0.00404 1.69239 D78 -2.46718 0.00017 0.00006 -0.00606 -0.00607 -2.47325 D79 -0.41963 -0.00072 -0.00637 -0.00061 -0.00705 -0.42668 D80 -1.31193 -0.00163 -0.01355 0.00251 -0.01103 -1.32296 D81 0.80765 0.00007 -0.00339 -0.00964 -0.01307 0.79458 D82 2.85520 -0.00082 -0.00982 -0.00419 -0.01405 2.84116 D83 -2.65324 0.00169 0.01863 -0.01874 -0.00024 -2.65347 D84 -0.28127 0.00060 0.00736 -0.00223 0.00503 -0.27624 D85 1.69412 0.00141 0.01199 -0.00802 0.00388 1.69800 D86 1.48252 0.00023 0.00919 -0.00726 0.00190 1.48442 D87 -2.42869 -0.00087 -0.00207 0.00925 0.00717 -2.42153 D88 -0.45331 -0.00006 0.00256 0.00346 0.00601 -0.44729 D89 -0.51367 0.00061 0.01039 -0.00570 0.00463 -0.50904 D90 1.85830 -0.00049 -0.00088 0.01081 0.00989 1.86820 D91 -2.44950 0.00032 0.00375 0.00502 0.00874 -2.44075 D92 2.30622 -0.00085 -0.00806 -0.00220 -0.01025 2.29597 D93 -1.85807 -0.00061 -0.00739 -0.00063 -0.00802 -1.86609 D94 0.13483 -0.00227 -0.01813 0.01089 -0.00725 0.12758 D95 -1.06595 0.00219 0.06440 0.04320 0.10764 -0.95831 D96 1.05294 0.00243 0.06507 0.04476 0.10988 1.16282 D97 3.04585 0.00077 0.05433 0.05628 0.11065 -3.12669 D98 3.08987 0.00038 0.00452 0.00190 0.00644 3.09631 D99 0.90808 0.00113 0.01356 -0.00674 0.00690 0.91499 D100 -1.13649 0.00039 0.00352 0.00647 0.00988 -1.12661 D101 0.72014 0.00066 0.01103 -0.00980 0.00129 0.72143 D102 -1.46164 0.00141 0.02006 -0.01844 0.00175 -1.45989 D103 2.77697 0.00067 0.01002 -0.00523 0.00473 2.78170 D104 -1.20943 0.00070 0.01282 -0.01317 -0.00035 -1.20978 D105 2.89198 0.00145 0.02186 -0.02181 0.00011 2.89209 D106 0.84741 0.00071 0.01181 -0.00860 0.00309 0.85049 D107 -0.89499 0.00113 0.00238 0.00794 0.01024 -0.88475 D108 -2.94830 0.00047 0.00496 0.00000 0.00496 -2.94334 D109 1.32396 0.00287 0.01365 -0.00600 0.00765 1.33161 D110 1.42780 0.00067 -0.00461 0.01679 0.01208 1.43988 D111 -0.62552 0.00000 -0.00202 0.00884 0.00680 -0.61872 D112 -2.63644 0.00241 0.00666 0.00284 0.00949 -2.62695 D113 -2.91906 0.00048 -0.00501 0.01902 0.01393 -2.90513 D114 1.31081 -0.00019 -0.00242 0.01108 0.00865 1.31946 D115 -0.70011 0.00222 0.00626 0.00507 0.01134 -0.68877 D116 -0.94881 -0.00042 -0.01361 0.01009 -0.00354 -0.95235 D117 1.13960 0.00014 -0.01259 0.01037 -0.00222 1.13738 D118 -3.11993 0.00010 -0.01357 0.01384 0.00027 -3.11966 D119 1.28965 -0.00104 -0.01693 0.00972 -0.00733 1.28232 D120 -2.90513 -0.00049 -0.01591 0.01001 -0.00601 -2.91114 D121 -0.88147 -0.00053 -0.01689 0.01347 -0.00352 -0.88500 D122 -2.98621 -0.00072 -0.02060 0.01872 -0.00178 -2.98798 D123 -0.89780 -0.00017 -0.01957 0.01900 -0.00046 -0.89826 D124 1.12586 -0.00021 -0.02055 0.02247 0.00203 1.12789 D125 -2.18557 0.00004 0.03003 -0.03375 -0.00370 -2.18928 D126 1.89047 0.00006 0.03460 -0.03640 -0.00180 1.88867 D127 -0.13943 0.00042 0.04312 -0.05262 -0.00953 -0.14896 D128 2.68068 -0.00059 -0.02672 0.02556 -0.00118 2.67950 D129 -1.50389 0.00007 -0.02448 0.02315 -0.00130 -1.50519 D130 0.53591 -0.00052 -0.03493 0.03951 0.00465 0.54056 D131 1.08434 -0.00061 0.00185 -0.00119 0.00066 1.08500 D132 -1.04755 -0.00025 0.00067 0.00015 0.00081 -1.04674 D133 -3.11256 -0.00017 -0.00107 0.00396 0.00289 -3.10968 D134 -0.99671 -0.00037 0.00225 -0.00372 -0.00146 -0.99818 D135 -3.12860 -0.00001 0.00108 -0.00238 -0.00132 -3.12991 D136 1.08957 0.00007 -0.00067 0.00143 0.00076 1.09033 D137 -3.04920 -0.00062 -0.00217 0.00272 0.00056 -3.04864 D138 1.10210 -0.00026 -0.00335 0.00406 0.00071 1.10281 D139 -0.96292 -0.00017 -0.00510 0.00787 0.00279 -0.96013 D140 -1.00664 0.00050 0.00631 -0.00087 0.00542 -1.00121 D141 1.09214 0.00011 0.00607 -0.00146 0.00462 1.09676 D142 3.11478 0.00031 0.00426 -0.00107 0.00318 3.11797 D143 1.12287 0.00024 0.00832 -0.00388 0.00443 1.12731 D144 -3.06153 -0.00015 0.00808 -0.00446 0.00363 -3.05791 D145 -1.03889 0.00005 0.00627 -0.00408 0.00219 -1.03670 D146 -3.09512 0.00025 0.00877 -0.00533 0.00342 -3.09170 D147 -0.99635 -0.00014 0.00853 -0.00592 0.00262 -0.99373 D148 1.02630 0.00007 0.00672 -0.00553 0.00118 1.02748 D149 -1.35712 0.00085 -0.00226 -0.01319 -0.01543 -1.37255 D150 0.77643 -0.00018 -0.00355 -0.00756 -0.01111 0.76532 D151 2.82769 -0.00030 -0.00376 -0.01121 -0.01494 2.81275 D152 2.81931 0.00067 -0.00164 -0.01346 -0.01511 2.80421 D153 -1.33032 -0.00036 -0.00293 -0.00783 -0.01078 -1.34111 D154 0.72093 -0.00048 -0.00314 -0.01148 -0.01461 0.70632 D155 0.82942 0.00092 -0.00018 -0.01371 -0.01387 0.81556 D156 2.96298 -0.00011 -0.00146 -0.00808 -0.00955 2.95343 D157 -1.26895 -0.00023 -0.00167 -0.01173 -0.01338 -1.28233 D158 -1.06441 -0.00047 0.01025 -0.00930 0.00093 -1.06348 D159 1.06019 -0.00004 0.01262 -0.01162 0.00098 1.06116 D160 -3.12566 -0.00005 0.01299 -0.01282 0.00016 -3.12550 D161 3.01077 -0.00039 0.00294 -0.00168 0.00130 3.01207 D162 -1.14782 0.00004 0.00532 -0.00400 0.00135 -1.14647 D163 0.94952 0.00003 0.00569 -0.00519 0.00053 0.95005 D164 0.92813 0.00016 0.00370 0.00044 0.00413 0.93225 D165 3.05273 0.00059 0.00607 -0.00188 0.00417 3.05690 D166 -1.13312 0.00058 0.00645 -0.00308 0.00335 -1.12977 D167 -0.41986 -0.00017 -0.03787 0.05004 0.01216 -0.40771 D168 1.69299 -0.00022 -0.03869 0.05123 0.01259 1.70558 D169 -2.53084 -0.00003 -0.03665 0.04793 0.01126 -2.51958 D170 0.84292 0.00002 0.01753 -0.02766 -0.01005 0.83287 D171 2.88972 0.00018 0.01759 -0.02627 -0.00865 2.88107 D172 -1.25837 -0.00017 0.01762 -0.02896 -0.01134 -1.26972 D173 -1.25975 -0.00004 0.01562 -0.02451 -0.00886 -1.26862 D174 0.78705 0.00013 0.01567 -0.02311 -0.00747 0.77958 D175 2.92214 -0.00023 0.01570 -0.02581 -0.01016 2.91198 D176 2.90868 0.00003 0.01529 -0.02307 -0.00770 2.90098 D177 -1.32770 0.00020 0.01535 -0.02168 -0.00630 -1.33401 D178 0.80739 -0.00016 0.01538 -0.02438 -0.00900 0.79839 D179 -0.85104 0.00039 0.01224 -0.00869 0.00339 -0.84765 D180 -2.94824 0.00029 0.01238 -0.00926 0.00304 -2.94520 D181 1.26413 0.00031 0.01023 -0.00474 0.00543 1.26956 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.232446 0.001800 NO RMS Displacement 0.023166 0.001200 NO Predicted change in Energy=-1.111519D-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 -2.152515 -1.115879 0.582897 2 6 0 -1.828519 -1.820841 -0.726518 3 6 0 -2.734545 -1.101359 -1.771431 4 6 0 -3.366050 0.062904 -0.970965 5 6 0 -3.572491 -0.574089 0.449385 6 6 0 -2.438291 1.326188 -0.965786 7 6 0 -1.281957 -0.712066 1.518442 8 6 0 0.210746 -0.784694 1.410346 9 6 0 -0.919363 1.078092 -0.849698 10 6 0 0.906533 0.548772 0.941629 11 6 0 2.247782 0.222774 0.199830 12 6 0 2.931939 1.498959 -0.333746 13 6 0 2.006397 2.327158 -1.221691 14 6 0 0.810346 2.788578 -0.395224 15 6 0 -0.032514 1.648232 0.280449 16 6 0 -0.829527 2.351967 1.398834 17 6 0 -4.043825 0.415504 1.520485 18 6 0 -4.633564 -1.702077 0.389185 19 8 0 -0.360982 0.489280 -1.768531 20 16 0 2.090060 -1.032020 -1.208142 21 6 0 3.364442 -2.231588 -0.636826 22 6 0 4.355505 -1.521903 0.275198 23 16 0 3.370369 -0.561762 1.476960 24 1 0 -0.772967 -1.757571 -0.991488 25 1 0 -2.082222 -2.884404 -0.645447 26 1 0 -3.514471 -1.765097 -2.153189 27 1 0 -2.155550 -0.741514 -2.620973 28 1 0 -4.330286 0.377766 -1.388663 29 1 0 -2.791873 2.043954 -0.226168 30 1 0 -2.554381 1.796170 -1.948956 31 1 0 -1.672937 -0.183810 2.384907 32 1 0 0.647080 -1.057204 2.375689 33 1 0 0.498596 -1.568593 0.706738 34 1 0 1.251865 1.060467 1.850255 35 1 0 3.228501 2.110128 0.529333 36 1 0 3.849351 1.226461 -0.862049 37 1 0 1.681082 1.744738 -2.086964 38 1 0 2.546902 3.202616 -1.600657 39 1 0 1.181221 3.438023 0.408466 40 1 0 0.133031 3.408658 -0.995818 41 1 0 -1.389788 3.203536 0.999418 42 1 0 -1.529151 1.694145 1.905779 43 1 0 -0.139683 2.743367 2.152953 44 1 0 -5.053762 0.767124 1.283427 45 1 0 -4.086312 -0.069695 2.501613 46 1 0 -3.406378 1.293378 1.615732 47 1 0 -4.371499 -2.514789 -0.290181 48 1 0 -4.763966 -2.138903 1.384511 49 1 0 -5.601432 -1.298666 0.070397 50 1 0 2.876143 -3.052317 -0.104854 51 1 0 3.857984 -2.631630 -1.528213 52 1 0 4.966921 -2.230109 0.841664 53 1 0 5.015778 -0.857746 -0.288875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4315933 0.1743699 0.1604454 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2571.9248236119 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2571.8427873590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003703 -0.000417 0.000558 Ang= 0.43 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2925 2247. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 519 427. Error on total polarization charges = 0.00820 SCF Done: E(RB3LYP) = -1651.88194377 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 -0.000474447 0.001032054 -0.000048201 2 6 0.000268877 -0.000442122 0.001232408 3 6 0.000391912 -0.000850518 -0.000361800 4 6 -0.000060901 -0.000585444 -0.000086273 5 6 -0.000043567 -0.000577754 -0.000307937 6 6 0.000150797 -0.000279804 -0.001399193 7 6 -0.000288872 -0.001068662 0.001084638 8 6 -0.000691684 0.000330260 0.001429044 9 6 0.001783965 -0.000505445 0.003739955 10 6 -0.000646847 0.001034959 -0.000092432 11 6 0.001164737 0.000636307 -0.000797503 12 6 0.000118546 0.000066826 0.000191925 13 6 -0.000232020 -0.000511871 0.000673372 14 6 -0.000477496 -0.000014220 0.000360308 15 6 -0.000237571 0.000190225 -0.000677439 16 6 -0.000518209 0.000589182 -0.001096537 17 6 0.000212490 0.000358119 0.000633661 18 6 -0.000045336 0.000282182 0.000253666 19 8 -0.001179539 0.001808068 -0.002909809 20 16 -0.000420760 -0.000425285 -0.002263319 21 6 0.000488064 -0.000491230 0.000073618 22 6 -0.000235124 0.000364681 -0.000074230 23 16 0.000945219 0.000654579 -0.000669045 24 1 -0.000717471 -0.000092094 0.000682822 25 1 0.000440953 -0.000219584 0.000194448 26 1 -0.000201103 0.000116576 -0.000067676 27 1 -0.000063872 -0.000392880 0.000262621 28 1 0.000070065 0.000093465 -0.000351938 29 1 0.000331220 -0.000208073 -0.000204517 30 1 0.000002176 -0.000081354 -0.000219537 31 1 0.000573438 -0.000450076 0.000767060 32 1 0.000038377 -0.000465414 0.000088465 33 1 -0.001189534 0.000154856 0.000452582 34 1 -0.000378086 -0.000173601 -0.000777851 35 1 0.000090102 -0.000100541 0.000443684 36 1 0.000128086 -0.000086162 0.000437963 37 1 0.000035185 -0.000499005 0.000197975 38 1 -0.000071969 0.000034310 0.000083444 39 1 -0.000151401 -0.000080743 0.000263368 40 1 -0.000063525 0.000055243 0.000075778 41 1 0.000058833 0.000292873 -0.000082098 42 1 0.000248260 0.000270250 -0.001202392 43 1 0.000153649 0.000017853 -0.000349681 44 1 0.000090784 -0.000088600 0.000048437 45 1 -0.000104927 -0.000009875 -0.000006899 46 1 0.000060503 -0.000039148 0.000219471 47 1 0.000047337 0.000175927 -0.000142128 48 1 -0.000098443 0.000115128 -0.000001629 49 1 0.000042454 0.000052800 -0.000052206 50 1 0.000061697 0.000172924 0.000140476 51 1 0.000093893 0.000102284 0.000139769 52 1 0.000193688 -0.000077283 0.000049637 53 1 0.000307398 -0.000185142 0.000021674 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739955 RMS 0.000651194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004525068 RMS 0.000651192 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -6.94D-04 DEPred=-1.11D-03 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.7838D-01 9.2151D-01 Trust test= 6.25D-01 RLast= 3.07D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00228 0.00233 0.00272 0.00318 0.00379 Eigenvalues --- 0.00450 0.00514 0.00736 0.00761 0.00895 Eigenvalues --- 0.01065 0.01281 0.01409 0.01716 0.01855 Eigenvalues --- 0.02111 0.02253 0.02808 0.02991 0.03259 Eigenvalues --- 0.03420 0.03640 0.03985 0.04070 0.04121 Eigenvalues --- 0.04212 0.04350 0.04402 0.04602 0.04675 Eigenvalues --- 0.04801 0.04887 0.04903 0.04996 0.05146 Eigenvalues --- 0.05165 0.05172 0.05193 0.05457 0.05524 Eigenvalues --- 0.05564 0.05587 0.05607 0.05660 0.05793 Eigenvalues --- 0.05835 0.05925 0.06166 0.06301 0.06418 Eigenvalues --- 0.06740 0.06854 0.07045 0.07720 0.07752 Eigenvalues --- 0.07835 0.07982 0.08123 0.08205 0.08816 Eigenvalues --- 0.08869 0.09176 0.09388 0.09593 0.09755 Eigenvalues --- 0.09913 0.10043 0.10305 0.10508 0.10850 Eigenvalues --- 0.11059 0.11171 0.11215 0.12020 0.12486 Eigenvalues --- 0.13121 0.13967 0.15584 0.15724 0.15919 Eigenvalues --- 0.15957 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16015 0.16150 0.16408 0.17195 Eigenvalues --- 0.18892 0.19611 0.20104 0.20406 0.20730 Eigenvalues --- 0.21618 0.22045 0.22197 0.23834 0.24427 Eigenvalues --- 0.24875 0.25142 0.25425 0.25506 0.25752 Eigenvalues --- 0.26400 0.26828 0.27049 0.27261 0.27532 Eigenvalues --- 0.27763 0.28304 0.28697 0.28787 0.29235 Eigenvalues --- 0.29411 0.29945 0.30458 0.31676 0.32240 Eigenvalues --- 0.33271 0.33536 0.33712 0.33756 0.33772 Eigenvalues --- 0.33817 0.33830 0.33853 0.33963 0.33966 Eigenvalues --- 0.34016 0.34027 0.34050 0.34072 0.34074 Eigenvalues --- 0.34111 0.34127 0.34140 0.34204 0.34233 Eigenvalues --- 0.34339 0.34343 0.34388 0.34416 0.34551 Eigenvalues --- 0.34732 0.34969 0.35179 0.35237 0.36423 Eigenvalues --- 0.39133 0.53872 0.87883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.19164011D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31803 0.14321 0.24533 0.29343 Iteration 1 RMS(Cart)= 0.02597274 RMS(Int)= 0.00020079 Iteration 2 RMS(Cart)= 0.00034066 RMS(Int)= 0.00006605 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87618 0.00059 0.00290 -0.00188 0.00102 2.87720 R2 2.88312 -0.00008 -0.00039 -0.00020 -0.00059 2.88252 R3 2.53264 0.00033 -0.00005 0.00028 0.00024 2.53288 R4 2.94602 0.00042 0.00072 0.00110 0.00182 2.94784 R5 2.06006 -0.00092 -0.00129 0.00017 -0.00112 2.05894 R6 2.07191 0.00038 0.00040 0.00007 0.00048 2.07238 R7 2.92453 0.00048 0.00216 -0.00078 0.00138 2.92591 R8 2.06540 -0.00010 -0.00029 0.00017 -0.00012 2.06528 R9 2.05837 -0.00017 0.00019 -0.00019 0.00000 2.05837 R10 2.96739 0.00182 0.00343 -0.00151 0.00194 2.96934 R11 2.96190 0.00193 0.00239 -0.00021 0.00218 2.96408 R12 2.07299 -0.00004 -0.00042 0.00035 -0.00007 2.07292 R13 2.89610 -0.00016 0.00001 -0.00029 -0.00028 2.89581 R14 2.92868 -0.00034 -0.00086 0.00017 -0.00070 2.92799 R15 2.91666 0.00054 -0.00014 0.00032 0.00019 2.91685 R16 2.05906 -0.00038 -0.00003 -0.00035 -0.00038 2.05868 R17 2.07094 0.00023 -0.00005 0.00011 0.00006 2.07100 R18 2.83152 0.00108 0.00219 -0.00003 0.00215 2.83367 R19 2.05510 -0.00062 -0.00118 0.00039 -0.00079 2.05431 R20 2.97711 0.00453 0.00816 -0.00127 0.00687 2.98399 R21 2.06710 -0.00032 -0.00120 0.00073 -0.00047 2.06663 R22 2.06354 -0.00096 -0.00183 0.00041 -0.00142 2.06212 R23 2.92071 0.00010 0.00449 -0.00240 0.00208 2.92279 R24 2.31655 -0.00152 -0.00143 0.00036 -0.00107 2.31548 R25 2.96120 0.00355 0.00804 -0.00181 0.00621 2.96741 R26 3.00448 0.00090 0.00458 -0.00263 0.00196 3.00643 R27 2.07585 -0.00005 -0.00047 0.00025 -0.00022 2.07563 R28 2.91620 -0.00147 -0.00191 -0.00108 -0.00303 2.91317 R29 3.57641 0.00001 0.00056 -0.00071 -0.00007 3.57635 R30 3.53877 0.00049 0.00716 -0.00411 0.00308 3.54185 R31 2.88515 -0.00001 -0.00051 0.00029 -0.00023 2.88493 R32 2.07559 -0.00017 -0.00045 0.00020 -0.00025 2.07533 R33 2.06578 0.00000 0.00024 -0.00028 -0.00004 2.06574 R34 2.88237 -0.00055 -0.00125 0.00088 -0.00035 2.88202 R35 2.06469 0.00050 0.00022 0.00011 0.00033 2.06501 R36 2.07198 -0.00008 -0.00010 0.00011 0.00001 2.07199 R37 2.96834 -0.00163 -0.00049 -0.00070 -0.00116 2.96717 R38 2.07461 -0.00008 -0.00037 0.00018 -0.00019 2.07442 R39 2.07351 -0.00004 -0.00023 0.00011 -0.00013 2.07338 R40 2.91610 0.00014 0.00120 -0.00126 -0.00006 2.91604 R41 2.06888 -0.00007 -0.00010 -0.00007 -0.00017 2.06871 R42 2.05207 -0.00123 -0.00123 -0.00004 -0.00128 2.05079 R43 2.06817 0.00006 -0.00006 0.00009 0.00003 2.06820 R44 2.06992 -0.00003 0.00014 -0.00018 -0.00004 2.06988 R45 2.06995 0.00000 -0.00028 0.00021 -0.00006 2.06989 R46 2.05804 -0.00019 -0.00060 0.00030 -0.00030 2.05774 R47 2.06207 -0.00009 -0.00058 0.00051 -0.00007 2.06200 R48 2.06879 0.00007 0.00009 -0.00008 0.00002 2.06881 R49 2.07107 -0.00005 -0.00029 0.00023 -0.00006 2.07101 R50 3.47905 0.00071 -0.00281 0.00264 -0.00017 3.47888 R51 2.87688 0.00032 0.00081 -0.00016 0.00058 2.87747 R52 2.06580 0.00011 0.00086 -0.00058 0.00028 2.06607 R53 2.06853 -0.00002 0.00003 0.00001 0.00004 2.06857 R54 3.45184 0.00037 0.00140 0.00003 0.00137 3.45321 R55 2.06687 0.00011 0.00047 -0.00024 0.00024 2.06711 R56 2.06598 0.00007 0.00045 -0.00032 0.00013 2.06611 A1 1.86222 -0.00039 -0.00078 -0.00170 -0.00249 1.85973 A2 2.21659 0.00060 0.00199 0.00033 0.00232 2.21891 A3 2.16355 -0.00016 -0.00039 0.00094 0.00057 2.16412 A4 1.81230 0.00037 0.00072 -0.00097 -0.00024 1.81205 A5 1.96963 -0.00022 -0.00370 0.00129 -0.00240 1.96723 A6 1.91392 -0.00003 0.00547 -0.00269 0.00280 1.91672 A7 1.95307 -0.00018 -0.00282 0.00264 -0.00017 1.95290 A8 1.94203 0.00019 0.00280 -0.00126 0.00156 1.94359 A9 1.87374 -0.00011 -0.00215 0.00080 -0.00136 1.87237 A10 1.81076 -0.00015 -0.00024 0.00023 -0.00001 1.81075 A11 1.94826 0.00011 -0.00072 0.00024 -0.00048 1.94778 A12 1.94583 0.00010 0.00187 0.00002 0.00190 1.94772 A13 1.92446 -0.00004 -0.00317 0.00069 -0.00247 1.92199 A14 1.95172 0.00010 0.00223 -0.00042 0.00181 1.95353 A15 1.88338 -0.00012 -0.00004 -0.00071 -0.00075 1.88263 A16 1.78884 -0.00040 0.00011 -0.00201 -0.00189 1.78694 A17 1.94606 0.00105 0.00220 0.00095 0.00314 1.94921 A18 1.95807 -0.00034 0.00011 -0.00076 -0.00066 1.95741 A19 1.98426 -0.00030 0.00050 0.00076 0.00128 1.98554 A20 1.92335 0.00039 0.00102 -0.00042 0.00059 1.92394 A21 1.86524 -0.00040 -0.00367 0.00134 -0.00234 1.86290 A22 1.67182 -0.00001 0.00026 -0.00036 -0.00009 1.67173 A23 2.04248 -0.00011 -0.00309 0.00189 -0.00120 2.04127 A24 1.96292 0.00001 -0.00097 -0.00029 -0.00125 1.96167 A25 1.99398 0.00021 0.00206 0.00085 0.00291 1.99689 A26 1.92850 0.00030 0.00328 -0.00258 0.00070 1.92920 A27 1.86143 -0.00031 -0.00101 0.00017 -0.00082 1.86061 A28 2.04117 0.00152 0.00272 0.00083 0.00358 2.04475 A29 1.91888 -0.00062 -0.00158 0.00108 -0.00052 1.91836 A30 1.85458 -0.00001 0.00235 -0.00253 -0.00019 1.85439 A31 1.95431 -0.00075 -0.00221 0.00083 -0.00139 1.95293 A32 1.81385 -0.00026 -0.00304 0.00136 -0.00169 1.81216 A33 1.86721 0.00009 0.00205 -0.00214 -0.00008 1.86713 A34 2.19216 -0.00047 0.00096 0.00064 0.00157 2.19373 A35 2.05895 0.00015 -0.00184 0.00047 -0.00134 2.05761 A36 2.02548 0.00029 0.00077 -0.00067 0.00012 2.02560 A37 2.00470 0.00139 0.00543 0.00052 0.00597 2.01067 A38 1.92388 0.00012 0.00296 -0.00198 0.00102 1.92491 A39 1.92185 -0.00163 -0.00972 0.00348 -0.00626 1.91559 A40 1.87261 -0.00039 0.00174 -0.00095 0.00081 1.87342 A41 1.87496 0.00039 -0.00052 0.00004 -0.00048 1.87448 A42 1.85943 0.00008 -0.00015 -0.00132 -0.00147 1.85796 A43 2.16566 0.00143 0.00207 0.00093 0.00310 2.16876 A44 2.05907 0.00072 -0.00290 -0.00008 -0.00284 2.05623 A45 2.05318 -0.00225 -0.00308 -0.00176 -0.00469 2.04849 A46 1.92067 0.00190 0.00466 -0.00121 0.00350 1.92417 A47 2.03554 -0.00040 -0.00194 0.00192 0.00001 2.03555 A48 1.86191 0.00003 0.00637 -0.00267 0.00372 1.86563 A49 2.04041 -0.00163 -0.00816 0.00056 -0.00760 2.03281 A50 1.79199 0.00007 0.00160 0.00093 0.00255 1.79454 A51 1.77985 0.00003 -0.00099 0.00004 -0.00096 1.77889 A52 1.95100 0.00033 0.00070 -0.00291 -0.00222 1.94878 A53 2.00290 0.00036 0.00450 -0.00320 0.00123 2.00413 A54 1.85190 0.00098 0.00836 -0.00085 0.00745 1.85935 A55 1.90500 -0.00126 -0.00815 -0.00017 -0.00837 1.89664 A56 1.89283 -0.00070 -0.00755 0.00609 -0.00151 1.89133 A57 1.85414 0.00031 0.00183 0.00193 0.00409 1.85823 A58 1.96160 -0.00033 0.00080 -0.00420 -0.00343 1.95817 A59 1.88407 -0.00005 -0.00216 0.00232 0.00018 1.88424 A60 1.91030 -0.00028 -0.00600 0.00321 -0.00278 1.90752 A61 1.89531 0.00058 0.00109 0.00248 0.00357 1.89888 A62 1.94218 0.00009 0.00491 -0.00352 0.00138 1.94356 A63 1.86698 0.00001 0.00122 0.00010 0.00135 1.86832 A64 1.90110 0.00088 -0.00177 0.00123 -0.00052 1.90058 A65 1.93042 -0.00032 0.00263 -0.00221 0.00043 1.93085 A66 1.91272 -0.00017 -0.00099 0.00096 -0.00003 1.91269 A67 1.93574 -0.00025 0.00066 -0.00050 0.00015 1.93589 A68 1.90953 -0.00038 -0.00177 0.00121 -0.00056 1.90897 A69 1.87411 0.00021 0.00120 -0.00067 0.00053 1.87464 A70 2.01997 -0.00030 0.00159 0.00106 0.00268 2.02266 A71 1.88675 0.00054 -0.00070 0.00045 -0.00026 1.88648 A72 1.93736 -0.00012 0.00045 0.00015 0.00059 1.93795 A73 1.87113 -0.00022 -0.00024 -0.00217 -0.00242 1.86871 A74 1.89071 0.00015 -0.00103 0.00041 -0.00064 1.89007 A75 1.84931 -0.00005 -0.00024 -0.00008 -0.00031 1.84901 A76 1.96914 -0.00153 -0.00048 -0.00247 -0.00294 1.96621 A77 1.83502 -0.00002 -0.00492 0.00315 -0.00177 1.83326 A78 1.98429 0.00166 0.00577 0.00179 0.00758 1.99188 A79 1.94335 0.00112 0.00302 -0.00217 0.00087 1.94422 A80 1.89550 0.00072 0.00333 0.00084 0.00416 1.89966 A81 1.83156 -0.00197 -0.00747 -0.00112 -0.00860 1.82297 A82 1.93331 0.00007 0.00075 -0.00072 0.00004 1.93335 A83 1.97669 0.00043 0.00168 0.00016 0.00185 1.97854 A84 1.91445 -0.00042 -0.00293 0.00075 -0.00218 1.91227 A85 1.88789 -0.00013 0.00029 0.00024 0.00054 1.88843 A86 1.87107 -0.00009 -0.00125 0.00007 -0.00118 1.86989 A87 1.87661 0.00012 0.00133 -0.00051 0.00082 1.87743 A88 1.91728 -0.00020 0.00048 -0.00133 -0.00084 1.91643 A89 1.93041 0.00013 -0.00013 0.00056 0.00043 1.93084 A90 1.98407 0.00001 -0.00220 0.00199 -0.00021 1.98386 A91 1.87578 0.00000 -0.00032 0.00017 -0.00015 1.87563 A92 1.87532 0.00013 0.00200 -0.00123 0.00076 1.87608 A93 1.87698 -0.00006 0.00030 -0.00026 0.00004 1.87702 A94 1.98432 -0.00026 -0.00166 0.00045 -0.00121 1.98310 A95 1.91416 -0.00006 0.00005 -0.00047 -0.00041 1.91374 A96 1.92626 -0.00002 -0.00076 0.00102 0.00027 1.92653 A97 1.87283 0.00017 0.00104 -0.00041 0.00063 1.87347 A98 1.88089 0.00015 0.00118 -0.00068 0.00050 1.88139 A99 1.88193 0.00005 0.00028 0.00003 0.00031 1.88224 A100 1.71474 0.00005 -0.00002 -0.00129 -0.00049 1.71425 A101 1.91006 -0.00026 -0.00556 0.00370 -0.00151 1.90855 A102 1.90816 0.00019 0.00541 -0.00323 0.00210 1.91026 A103 1.87289 0.00023 -0.00051 0.00095 0.00030 1.87319 A104 1.92756 0.00008 -0.00106 0.00022 -0.00094 1.92662 A105 1.94410 -0.00023 0.00195 -0.00163 0.00026 1.94436 A106 1.90001 0.00000 -0.00008 -0.00008 -0.00012 1.89989 A107 1.86302 0.00034 -0.00210 0.00327 0.00132 1.86433 A108 1.95233 0.00003 0.00088 -0.00139 -0.00061 1.95172 A109 1.94686 -0.00048 -0.00245 0.00083 -0.00158 1.94528 A110 1.87664 -0.00005 0.00031 -0.00034 -0.00011 1.87653 A111 1.92394 0.00014 0.00166 -0.00013 0.00152 1.92545 A112 1.89966 0.00004 0.00176 -0.00218 -0.00041 1.89925 A113 1.66576 -0.00003 0.00393 -0.00102 0.00343 1.66919 D1 0.46289 0.00055 0.00232 0.00401 0.00632 0.46922 D2 2.58136 0.00044 -0.00264 0.00729 0.00465 2.58602 D3 -1.61396 0.00014 -0.00402 0.00729 0.00329 -1.61067 D4 -2.38220 0.00047 -0.00044 0.00543 0.00497 -2.37723 D5 -0.26373 0.00037 -0.00540 0.00871 0.00330 -0.26043 D6 1.82413 0.00006 -0.00678 0.00871 0.00194 1.82607 D7 -0.82412 -0.00047 -0.00076 -0.00527 -0.00602 -0.83014 D8 -2.93600 -0.00067 -0.00208 -0.00686 -0.00894 -2.94495 D9 1.18315 -0.00014 0.00277 -0.00844 -0.00566 1.17748 D10 2.03230 -0.00023 0.00240 -0.00675 -0.00433 2.02797 D11 -0.07959 -0.00043 0.00108 -0.00833 -0.00725 -0.08684 D12 -2.24362 0.00009 0.00593 -0.00991 -0.00397 -2.24759 D13 0.08620 0.00157 0.01111 -0.00693 0.00418 0.09038 D14 3.09937 0.00130 0.01024 -0.00265 0.00760 3.10697 D15 -2.71122 0.00148 0.00785 -0.00486 0.00300 -2.70822 D16 0.30195 0.00122 0.00698 -0.00057 0.00642 0.30837 D17 0.11302 -0.00008 -0.00231 -0.00187 -0.00418 0.10884 D18 -1.95907 0.00001 0.00193 -0.00295 -0.00101 -1.96009 D19 2.21628 0.00001 0.00117 -0.00222 -0.00105 2.21524 D20 -2.01649 0.00005 0.00320 -0.00425 -0.00104 -2.01753 D21 2.19460 0.00014 0.00745 -0.00533 0.00213 2.19672 D22 0.08677 0.00014 0.00669 -0.00460 0.00209 0.08886 D23 2.17050 0.00019 0.00594 -0.00620 -0.00026 2.17024 D24 0.09841 0.00028 0.01019 -0.00728 0.00291 0.10131 D25 -2.00942 0.00028 0.00943 -0.00655 0.00287 -2.00655 D26 -0.62606 0.00002 0.00226 -0.00084 0.00142 -0.62465 D27 1.50285 -0.00004 0.00404 -0.00067 0.00339 1.50624 D28 -2.68878 -0.00005 0.00094 0.00118 0.00212 -2.68666 D29 1.46234 0.00004 -0.00027 -0.00008 -0.00036 1.46198 D30 -2.69193 -0.00001 0.00152 0.00009 0.00161 -2.69033 D31 -0.60038 -0.00003 -0.00158 0.00193 0.00035 -0.60003 D32 -2.72533 -0.00007 -0.00099 -0.00079 -0.00179 -2.72712 D33 -0.59642 -0.00013 0.00079 -0.00062 0.00019 -0.59624 D34 1.49513 -0.00014 -0.00231 0.00123 -0.00108 1.49406 D35 0.87384 0.00050 -0.00031 0.00347 0.00315 0.87700 D36 3.02288 0.00045 -0.00293 0.00582 0.00290 3.02578 D37 -1.16143 0.00041 -0.00036 0.00473 0.00438 -1.15706 D38 -1.22885 -0.00036 -0.00331 0.00322 -0.00009 -1.22894 D39 0.92019 -0.00041 -0.00592 0.00557 -0.00035 0.91984 D40 3.01906 -0.00045 -0.00335 0.00448 0.00113 3.02019 D41 2.96097 0.00007 0.00034 0.00128 0.00163 2.96259 D42 -1.17318 0.00002 -0.00227 0.00364 0.00137 -1.17181 D43 0.92569 -0.00002 0.00030 0.00255 0.00285 0.92854 D44 -0.67070 -0.00046 -0.00282 0.00632 0.00350 -0.66720 D45 -2.92439 -0.00013 -0.00057 0.00338 0.00281 -2.92158 D46 1.34406 0.00007 -0.00345 0.00672 0.00327 1.34733 D47 1.34097 -0.00045 -0.00088 0.00490 0.00404 1.34501 D48 -0.91272 -0.00012 0.00138 0.00196 0.00335 -0.90937 D49 -2.92746 0.00008 -0.00151 0.00530 0.00381 -2.92365 D50 -2.81625 -0.00042 -0.00186 0.00580 0.00394 -2.81231 D51 1.21324 -0.00009 0.00039 0.00286 0.00325 1.21649 D52 -0.80150 0.00011 -0.00249 0.00620 0.00371 -0.79779 D53 3.09032 0.00013 -0.00789 0.00496 -0.00293 3.08739 D54 -1.12505 0.00008 -0.00806 0.00468 -0.00338 -1.12843 D55 0.98850 0.00010 -0.00932 0.00615 -0.00316 0.98534 D56 1.15778 0.00007 -0.00761 0.00354 -0.00408 1.15371 D57 -3.05759 0.00002 -0.00778 0.00326 -0.00453 -3.06212 D58 -0.94404 0.00004 -0.00903 0.00474 -0.00431 -0.94835 D59 -0.97814 -0.00022 -0.01238 0.00615 -0.00623 -0.98437 D60 1.08968 -0.00027 -0.01256 0.00587 -0.00669 1.08299 D61 -3.07996 -0.00024 -0.01381 0.00734 -0.00646 -3.08642 D62 -0.80406 -0.00015 0.00525 -0.00181 0.00344 -0.80062 D63 1.29250 -0.00015 0.00552 -0.00237 0.00314 1.29564 D64 -2.91979 -0.00014 0.00544 -0.00200 0.00343 -2.91635 D65 1.04126 0.00000 0.00683 -0.00376 0.00307 1.04433 D66 3.13781 0.00000 0.00710 -0.00433 0.00278 3.14059 D67 -1.07447 0.00001 0.00702 -0.00395 0.00307 -1.07140 D68 -3.06535 0.00024 0.01076 -0.00421 0.00656 -3.05880 D69 -0.96879 0.00024 0.01103 -0.00477 0.00626 -0.96253 D70 1.10210 0.00025 0.01095 -0.00440 0.00655 1.10866 D71 -2.12002 0.00003 0.00533 -0.00489 0.00044 -2.11958 D72 1.13461 0.00117 0.03606 0.00489 0.04097 1.17558 D73 0.11670 -0.00021 0.00339 -0.00177 0.00162 0.11832 D74 -2.91186 0.00093 0.03412 0.00801 0.04215 -2.86971 D75 2.12597 -0.00060 0.00308 -0.00313 -0.00006 2.12591 D76 -0.90259 0.00055 0.03381 0.00665 0.04047 -0.86212 D77 1.69239 -0.00003 -0.00456 -0.00238 -0.00693 1.68546 D78 -2.47325 0.00054 0.00400 -0.00478 -0.00078 -2.47403 D79 -0.42668 -0.00028 -0.00026 -0.00548 -0.00573 -0.43240 D80 -1.32296 0.00024 -0.00354 -0.00667 -0.01020 -1.33316 D81 0.79458 0.00081 0.00502 -0.00907 -0.00405 0.79054 D82 2.84116 -0.00001 0.00077 -0.00977 -0.00900 2.83216 D83 -2.65347 0.00159 0.01025 0.01030 0.02056 -2.63292 D84 -0.27624 0.00078 0.00092 0.01184 0.01278 -0.26346 D85 1.69800 0.00063 0.00294 0.01113 0.01409 1.71209 D86 1.48442 0.00080 0.00135 0.01323 0.01458 1.49900 D87 -2.42153 -0.00001 -0.00798 0.01476 0.00680 -2.41473 D88 -0.44729 -0.00017 -0.00596 0.01405 0.00811 -0.43918 D89 -0.50904 0.00071 0.00094 0.01518 0.01612 -0.49292 D90 1.86820 -0.00010 -0.00839 0.01672 0.00834 1.87653 D91 -2.44075 -0.00025 -0.00637 0.01601 0.00965 -2.43110 D92 2.29597 -0.00002 -0.00152 -0.00377 -0.00530 2.29066 D93 -1.86609 0.00047 -0.00130 -0.00578 -0.00708 -1.87317 D94 0.12758 -0.00108 -0.01040 -0.00434 -0.01472 0.11286 D95 -0.95831 -0.00098 -0.03213 -0.01342 -0.04556 -1.00386 D96 1.16282 -0.00049 -0.03191 -0.01543 -0.04733 1.11549 D97 -3.12669 -0.00204 -0.04101 -0.01399 -0.05498 3.10152 D98 3.09631 -0.00049 -0.00175 0.01552 0.01378 3.11009 D99 0.91499 0.00068 0.00516 0.02081 0.02606 0.94104 D100 -1.12661 -0.00055 -0.00539 0.02077 0.01529 -1.11132 D101 0.72143 -0.00028 0.00453 0.01333 0.01787 0.73931 D102 -1.45989 0.00088 0.01144 0.01861 0.03014 -1.42974 D103 2.78170 -0.00035 0.00089 0.01858 0.01938 2.80108 D104 -1.20978 0.00034 0.00824 0.01245 0.02071 -1.18907 D105 2.89209 0.00151 0.01515 0.01774 0.03298 2.92507 D106 0.85049 0.00027 0.00460 0.01770 0.02222 0.87271 D107 -0.88475 -0.00059 -0.00212 -0.00597 -0.00807 -0.89282 D108 -2.94334 -0.00032 0.00235 -0.00685 -0.00447 -2.94781 D109 1.33161 0.00101 0.00775 -0.00479 0.00299 1.33460 D110 1.43988 0.00013 -0.00618 -0.00503 -0.01121 1.42866 D111 -0.61872 0.00040 -0.00171 -0.00592 -0.00761 -0.62633 D112 -2.62695 0.00173 0.00369 -0.00385 -0.00016 -2.62711 D113 -2.90513 -0.00046 -0.00831 -0.00366 -0.01196 -2.91709 D114 1.31946 -0.00018 -0.00383 -0.00454 -0.00836 1.31110 D115 -0.68877 0.00115 0.00156 -0.00248 -0.00090 -0.68967 D116 -0.95235 -0.00005 -0.00728 -0.00970 -0.01698 -0.96932 D117 1.13738 0.00043 -0.00686 -0.00766 -0.01452 1.12286 D118 -3.11966 0.00027 -0.00975 -0.00454 -0.01431 -3.13397 D119 1.28232 -0.00032 -0.00717 -0.01624 -0.02346 1.25885 D120 -2.91114 0.00016 -0.00675 -0.01419 -0.02101 -2.93215 D121 -0.88500 0.00000 -0.00964 -0.01108 -0.02080 -0.90579 D122 -2.98798 -0.00101 -0.01323 -0.01074 -0.02387 -3.01185 D123 -0.89826 -0.00053 -0.01281 -0.00869 -0.02141 -0.91967 D124 1.12789 -0.00069 -0.01570 -0.00558 -0.02120 1.10669 D125 -2.18928 -0.00079 0.03013 -0.01396 0.01617 -2.17311 D126 1.88867 -0.00046 0.03248 -0.00743 0.02507 1.91374 D127 -0.14896 0.00083 0.04436 -0.01551 0.02885 -0.12011 D128 2.67950 0.00024 -0.02353 0.00552 -0.01801 2.66149 D129 -1.50519 0.00080 -0.02212 0.00483 -0.01730 -1.52249 D130 0.54056 -0.00086 -0.03437 0.00868 -0.02566 0.51490 D131 1.08500 0.00034 0.00139 0.00220 0.00358 1.08858 D132 -1.04674 0.00027 0.00005 0.00343 0.00346 -1.04328 D133 -3.10968 0.00031 -0.00241 0.00499 0.00257 -3.10711 D134 -0.99818 0.00022 0.00286 0.00027 0.00312 -0.99505 D135 -3.12991 0.00015 0.00151 0.00149 0.00301 -3.12691 D136 1.09033 0.00019 -0.00094 0.00306 0.00211 1.09244 D137 -3.04864 -0.00020 -0.00221 0.00068 -0.00154 -3.05017 D138 1.10281 -0.00027 -0.00356 0.00190 -0.00165 1.10116 D139 -0.96013 -0.00023 -0.00601 0.00346 -0.00255 -0.96268 D140 -1.00121 0.00006 0.00236 0.00344 0.00578 -0.99544 D141 1.09676 -0.00001 0.00257 0.00167 0.00423 1.10099 D142 3.11797 0.00018 0.00212 0.00192 0.00403 3.12200 D143 1.12731 0.00008 0.00490 0.00118 0.00606 1.13337 D144 -3.05791 0.00001 0.00511 -0.00059 0.00451 -3.05339 D145 -1.03670 0.00020 0.00466 -0.00034 0.00431 -1.03238 D146 -3.09170 -0.00005 0.00567 0.00080 0.00646 -3.08524 D147 -0.99373 -0.00011 0.00588 -0.00097 0.00491 -0.98882 D148 1.02748 0.00008 0.00543 -0.00072 0.00471 1.03219 D149 -1.37255 0.00115 0.00305 -0.00112 0.00191 -1.37064 D150 0.76532 -0.00009 0.00107 -0.00335 -0.00228 0.76305 D151 2.81275 0.00019 0.00219 -0.00409 -0.00187 2.81088 D152 2.80421 0.00080 0.00311 -0.00076 0.00232 2.80652 D153 -1.34111 -0.00043 0.00113 -0.00300 -0.00187 -1.34298 D154 0.70632 -0.00015 0.00226 -0.00374 -0.00146 0.70486 D155 0.81556 0.00089 0.00400 0.00022 0.00419 0.81975 D156 2.95343 -0.00034 0.00201 -0.00202 0.00000 2.95343 D157 -1.28233 -0.00006 0.00314 -0.00276 0.00041 -1.28192 D158 -1.06348 -0.00013 0.00908 -0.00528 0.00379 -1.05969 D159 1.06116 0.00006 0.01122 -0.00538 0.00583 1.06700 D160 -3.12550 0.00020 0.01196 -0.00539 0.00656 -3.11894 D161 3.01207 0.00009 0.00265 -0.00402 -0.00136 3.01070 D162 -1.14647 0.00028 0.00480 -0.00412 0.00068 -1.14579 D163 0.95005 0.00042 0.00553 -0.00413 0.00141 0.95146 D164 0.93225 -0.00052 0.00148 -0.00131 0.00018 0.93243 D165 3.05690 -0.00033 0.00363 -0.00141 0.00222 3.05912 D166 -1.12977 -0.00019 0.00437 -0.00142 0.00295 -1.12682 D167 -0.40771 -0.00047 -0.04089 0.01827 -0.02262 -0.43032 D168 1.70558 -0.00042 -0.04231 0.01882 -0.02340 1.68218 D169 -2.51958 -0.00018 -0.03976 0.01753 -0.02224 -2.54182 D170 0.83287 0.00004 0.02133 -0.01397 0.00746 0.84033 D171 2.88107 0.00020 0.02091 -0.01315 0.00780 2.88887 D172 -1.26972 -0.00008 0.02206 -0.01637 0.00569 -1.26403 D173 -1.26862 -0.00008 0.01885 -0.01247 0.00641 -1.26220 D174 0.77958 0.00008 0.01843 -0.01165 0.00675 0.78633 D175 2.91198 -0.00020 0.01957 -0.01487 0.00464 2.91662 D176 2.90098 0.00001 0.01836 -0.01143 0.00703 2.90801 D177 -1.33401 0.00017 0.01794 -0.01061 0.00737 -1.32664 D178 0.79839 -0.00010 0.01909 -0.01383 0.00526 0.80365 D179 -0.84765 0.00048 0.00949 0.00327 0.01258 -0.83507 D180 -2.94520 0.00029 0.00942 0.00332 0.01265 -2.93256 D181 1.26956 0.00019 0.00618 0.00622 0.01235 1.28192 Item Value Threshold Converged? Maximum Force 0.004525 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.140428 0.001800 NO RMS Displacement 0.026012 0.001200 NO Predicted change in Energy=-4.256022D-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 -2.154483 -1.111232 0.595448 2 6 0 -1.820562 -1.832992 -0.702905 3 6 0 -2.711205 -1.118881 -1.766007 4 6 0 -3.348972 0.054898 -0.983187 5 6 0 -3.572734 -0.571554 0.440362 6 6 0 -2.421651 1.319936 -0.978375 7 6 0 -1.293468 -0.696622 1.535271 8 6 0 0.201637 -0.766379 1.443987 9 6 0 -0.902553 1.079368 -0.848194 10 6 0 0.908373 0.560195 0.960099 11 6 0 2.246626 0.221145 0.211820 12 6 0 2.942015 1.492370 -0.314393 13 6 0 2.026820 2.320402 -1.212948 14 6 0 0.826581 2.789511 -0.397292 15 6 0 -0.023147 1.658817 0.284541 16 6 0 -0.816880 2.386976 1.389501 17 6 0 -4.057450 0.422773 1.500839 18 6 0 -4.630734 -1.701725 0.376628 19 8 0 -0.329486 0.526039 -1.779201 20 16 0 2.069098 -1.007642 -1.216536 21 6 0 3.300802 -2.252043 -0.647809 22 6 0 4.318725 -1.575812 0.260558 23 16 0 3.372265 -0.588801 1.472692 24 1 0 -0.762207 -1.776474 -0.955485 25 1 0 -2.078102 -2.895319 -0.614642 26 1 0 -3.490350 -1.782509 -2.149366 27 1 0 -2.122351 -0.770325 -2.613478 28 1 0 -4.307625 0.367602 -1.415016 29 1 0 -2.782770 2.041947 -0.246873 30 1 0 -2.529846 1.783212 -1.965657 31 1 0 -1.695165 -0.163989 2.393593 32 1 0 0.629142 -1.027493 2.416124 33 1 0 0.492419 -1.561040 0.754976 34 1 0 1.258345 1.082236 1.860889 35 1 0 3.233702 2.101831 0.551380 36 1 0 3.862239 1.212048 -0.833589 37 1 0 1.705812 1.735964 -2.078688 38 1 0 2.573449 3.192701 -1.590431 39 1 0 1.193756 3.444093 0.403785 40 1 0 0.153666 3.406450 -1.005892 41 1 0 -1.368200 3.237230 0.975360 42 1 0 -1.522581 1.744902 1.906664 43 1 0 -0.123605 2.785315 2.136833 44 1 0 -5.063231 0.774760 1.247327 45 1 0 -4.115412 -0.058390 2.483125 46 1 0 -3.419653 1.299543 1.601903 47 1 0 -4.356333 -2.520446 -0.290483 48 1 0 -4.774434 -2.128174 1.374630 49 1 0 -5.594584 -1.303692 0.039534 50 1 0 2.786687 -3.054840 -0.112508 51 1 0 3.777371 -2.670387 -1.540057 52 1 0 4.911516 -2.304799 0.820665 53 1 0 4.995983 -0.932088 -0.307187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4286114 0.1751811 0.1608735 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2571.5675443052 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2571.4855331854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000277 0.000713 0.002021 Ang= 0.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2147 836. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2921 2920. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -1651.88232557 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.000218718 0.000462642 0.000057352 2 6 0.000185875 0.000063430 0.000004652 3 6 0.000166398 -0.000162294 -0.000328377 4 6 -0.000176784 -0.000217580 -0.000075881 5 6 -0.000127585 0.000017655 -0.000159627 6 6 0.000256581 -0.000356080 0.000240614 7 6 -0.000104629 -0.000620117 0.000237658 8 6 -0.000119925 0.000144998 0.000327292 9 6 -0.000167978 -0.000368823 -0.000832702 10 6 -0.000193690 0.000444315 -0.000033682 11 6 0.000470050 0.000342589 -0.000183585 12 6 0.000062369 -0.000084175 0.000073808 13 6 -0.000286139 -0.000064479 -0.000018228 14 6 0.000079231 0.000074776 -0.000044296 15 6 0.000016949 0.000172357 0.000144144 16 6 -0.000261473 -0.000022696 -0.000032007 17 6 0.000175718 0.000106996 0.000261632 18 6 -0.000053603 0.000047090 0.000229006 19 8 -0.000610264 0.000026545 0.000499045 20 16 0.000191930 -0.000116357 0.000064960 21 6 0.000125180 0.000008735 0.000099235 22 6 -0.000035832 0.000068943 -0.000233278 23 16 0.000140232 0.000033304 -0.000349073 24 1 -0.000162826 -0.000011983 0.000013526 25 1 0.000189192 -0.000076132 0.000013180 26 1 -0.000012229 0.000051040 -0.000135620 27 1 0.000051607 -0.000050208 -0.000055251 28 1 0.000044493 0.000031034 -0.000121226 29 1 0.000033285 0.000158810 0.000066693 30 1 0.000140440 0.000050191 -0.000040849 31 1 0.000159695 -0.000141315 0.000191670 32 1 -0.000039656 -0.000198364 0.000024715 33 1 -0.000290903 0.000000815 0.000104072 34 1 0.000034712 0.000016269 -0.000246856 35 1 0.000061474 -0.000015362 0.000159222 36 1 0.000126235 -0.000006262 0.000186090 37 1 -0.000009022 -0.000033082 -0.000051406 38 1 -0.000084462 0.000037745 0.000009875 39 1 -0.000011549 -0.000068972 0.000082458 40 1 0.000026746 -0.000000119 0.000065287 41 1 0.000016629 -0.000007898 -0.000008330 42 1 -0.000077350 -0.000115980 -0.000098967 43 1 0.000063671 -0.000031481 -0.000060229 44 1 0.000010098 -0.000017704 -0.000009670 45 1 0.000004370 -0.000000541 -0.000022040 46 1 0.000153410 0.000223050 -0.000118259 47 1 -0.000133429 0.000096697 0.000005482 48 1 -0.000059199 0.000041263 0.000003016 49 1 0.000027649 0.000037545 -0.000018874 50 1 0.000038724 0.000039652 0.000089292 51 1 0.000040626 0.000067242 0.000046058 52 1 0.000050131 0.000031939 0.000043731 53 1 0.000093543 -0.000109661 -0.000065452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832702 RMS 0.000177088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097400 RMS 0.000172715 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -3.82D-04 DEPred=-4.26D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 3.0000D-01 5.2979D-01 Trust test= 8.97D-01 RLast= 1.77D-01 DXMaxT set to 3.00D-01 ITU= 1 1 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00230 0.00233 0.00279 0.00348 0.00379 Eigenvalues --- 0.00450 0.00589 0.00738 0.00812 0.00902 Eigenvalues --- 0.01074 0.01362 0.01487 0.01720 0.01877 Eigenvalues --- 0.02135 0.02372 0.02853 0.03055 0.03279 Eigenvalues --- 0.03542 0.03700 0.03984 0.04074 0.04160 Eigenvalues --- 0.04217 0.04336 0.04441 0.04594 0.04783 Eigenvalues --- 0.04814 0.04885 0.04956 0.05042 0.05149 Eigenvalues --- 0.05176 0.05184 0.05221 0.05461 0.05564 Eigenvalues --- 0.05584 0.05596 0.05613 0.05715 0.05810 Eigenvalues --- 0.05824 0.05903 0.06217 0.06317 0.06625 Eigenvalues --- 0.06746 0.06862 0.07105 0.07682 0.07785 Eigenvalues --- 0.07850 0.08043 0.08180 0.08256 0.08797 Eigenvalues --- 0.08852 0.09298 0.09395 0.09654 0.09761 Eigenvalues --- 0.09955 0.10075 0.10313 0.10562 0.10843 Eigenvalues --- 0.11044 0.11156 0.11241 0.12016 0.12518 Eigenvalues --- 0.13089 0.13833 0.15719 0.15841 0.15959 Eigenvalues --- 0.15970 0.15981 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16072 0.16185 0.16443 0.17246 Eigenvalues --- 0.18931 0.19964 0.20143 0.20538 0.20761 Eigenvalues --- 0.21587 0.22020 0.22279 0.23874 0.24393 Eigenvalues --- 0.24787 0.25151 0.25303 0.25457 0.25761 Eigenvalues --- 0.26394 0.26962 0.27176 0.27592 0.27645 Eigenvalues --- 0.27785 0.28686 0.28740 0.28788 0.29303 Eigenvalues --- 0.29364 0.29934 0.30461 0.31456 0.32346 Eigenvalues --- 0.33266 0.33592 0.33713 0.33759 0.33787 Eigenvalues --- 0.33823 0.33847 0.33944 0.33963 0.33984 Eigenvalues --- 0.34020 0.34027 0.34050 0.34072 0.34075 Eigenvalues --- 0.34111 0.34127 0.34150 0.34209 0.34224 Eigenvalues --- 0.34339 0.34344 0.34401 0.34428 0.34553 Eigenvalues --- 0.34742 0.34987 0.35210 0.35260 0.36061 Eigenvalues --- 0.41782 0.53928 0.87752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.83516423D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44759 0.13851 0.05721 0.13964 0.21705 Iteration 1 RMS(Cart)= 0.01099335 RMS(Int)= 0.00004568 Iteration 2 RMS(Cart)= 0.00004947 RMS(Int)= 0.00003558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87720 0.00031 0.00132 -0.00053 0.00079 2.87799 R2 2.88252 -0.00011 0.00004 -0.00018 -0.00014 2.88238 R3 2.53288 -0.00034 -0.00019 -0.00018 -0.00037 2.53251 R4 2.94784 0.00033 -0.00035 0.00134 0.00098 2.94882 R5 2.05894 -0.00014 -0.00025 -0.00014 -0.00039 2.05855 R6 2.07238 0.00009 0.00003 0.00023 0.00026 2.07264 R7 2.92591 0.00017 0.00061 -0.00040 0.00021 2.92612 R8 2.06528 -0.00011 -0.00010 -0.00010 -0.00019 2.06509 R9 2.05837 0.00009 0.00014 -0.00008 0.00006 2.05843 R10 2.96934 0.00042 0.00099 0.00016 0.00116 2.97050 R11 2.96408 -0.00032 0.00012 -0.00107 -0.00095 2.96313 R12 2.07292 -0.00003 -0.00021 0.00018 -0.00003 2.07288 R13 2.89581 -0.00012 0.00011 -0.00049 -0.00038 2.89544 R14 2.92799 0.00006 -0.00023 0.00022 -0.00001 2.92797 R15 2.91685 -0.00049 -0.00026 -0.00065 -0.00090 2.91594 R16 2.05868 0.00005 0.00018 -0.00016 0.00003 2.05870 R17 2.07100 0.00001 -0.00008 0.00005 -0.00002 2.07098 R18 2.83367 0.00018 0.00043 0.00033 0.00075 2.83442 R19 2.05431 -0.00019 -0.00032 -0.00002 -0.00034 2.05397 R20 2.98399 0.00074 0.00131 0.00109 0.00241 2.98639 R21 2.06663 -0.00015 -0.00049 0.00017 -0.00032 2.06631 R22 2.06212 -0.00021 -0.00046 -0.00007 -0.00052 2.06160 R23 2.92279 0.00021 0.00191 -0.00160 0.00031 2.92311 R24 2.31548 -0.00062 -0.00049 -0.00034 -0.00083 2.31464 R25 2.96741 0.00110 0.00191 0.00156 0.00347 2.97088 R26 3.00643 0.00057 0.00191 -0.00002 0.00190 3.00833 R27 2.07563 0.00002 -0.00021 0.00011 -0.00011 2.07552 R28 2.91317 -0.00035 0.00029 -0.00092 -0.00064 2.91253 R29 3.57635 0.00029 0.00036 0.00065 0.00105 3.57740 R30 3.54185 -0.00009 0.00322 -0.00271 0.00053 3.54237 R31 2.88493 0.00023 -0.00018 0.00038 0.00020 2.88512 R32 2.07533 -0.00005 -0.00016 0.00002 -0.00014 2.07520 R33 2.06574 0.00007 0.00015 -0.00015 0.00000 2.06573 R34 2.88202 -0.00015 -0.00052 -0.00018 -0.00070 2.88132 R35 2.06501 0.00002 -0.00002 0.00018 0.00016 2.06517 R36 2.07199 -0.00001 -0.00003 0.00005 0.00002 2.07201 R37 2.96717 -0.00014 0.00025 -0.00142 -0.00116 2.96602 R38 2.07442 -0.00008 -0.00016 -0.00004 -0.00021 2.07421 R39 2.07338 -0.00005 -0.00009 -0.00004 -0.00013 2.07325 R40 2.91604 0.00013 0.00070 -0.00059 0.00011 2.91615 R41 2.06871 0.00000 0.00000 -0.00008 -0.00008 2.06863 R42 2.05079 -0.00004 -0.00003 -0.00002 -0.00005 2.05075 R43 2.06820 -0.00002 -0.00007 -0.00002 -0.00008 2.06812 R44 2.06988 0.00001 0.00010 -0.00013 -0.00003 2.06985 R45 2.06989 -0.00002 -0.00015 0.00009 -0.00006 2.06983 R46 2.05774 0.00024 -0.00019 0.00060 0.00042 2.05816 R47 2.06200 -0.00016 -0.00029 0.00006 -0.00024 2.06177 R48 2.06881 0.00003 0.00002 -0.00003 -0.00001 2.06880 R49 2.07101 -0.00004 -0.00013 0.00009 -0.00004 2.07097 R50 3.47888 0.00027 -0.00180 0.00271 0.00091 3.47979 R51 2.87747 -0.00002 0.00027 0.00000 0.00023 2.87770 R52 2.06607 0.00008 0.00042 -0.00028 0.00014 2.06621 R53 2.06857 -0.00002 0.00003 -0.00001 0.00002 2.06859 R54 3.45321 0.00002 0.00019 0.00028 0.00044 3.45366 R55 2.06711 0.00007 0.00020 -0.00003 0.00017 2.06728 R56 2.06611 0.00008 0.00023 -0.00010 0.00013 2.06624 A1 1.85973 0.00016 0.00068 0.00059 0.00127 1.86100 A2 2.21891 0.00026 0.00006 0.00088 0.00093 2.21984 A3 2.16412 -0.00043 -0.00036 -0.00207 -0.00240 2.16172 A4 1.81205 -0.00001 0.00053 0.00033 0.00086 1.81291 A5 1.96723 -0.00003 -0.00127 -0.00014 -0.00141 1.96582 A6 1.91672 0.00008 0.00214 -0.00106 0.00108 1.91781 A7 1.95290 -0.00003 -0.00162 0.00155 -0.00006 1.95283 A8 1.94359 0.00001 0.00107 -0.00076 0.00031 1.94391 A9 1.87237 -0.00003 -0.00073 0.00003 -0.00071 1.87166 A10 1.81075 -0.00006 -0.00022 -0.00002 -0.00023 1.81052 A11 1.94778 0.00002 -0.00009 0.00082 0.00074 1.94852 A12 1.94772 0.00006 0.00033 -0.00008 0.00025 1.94797 A13 1.92199 0.00004 -0.00085 0.00029 -0.00057 1.92143 A14 1.95353 -0.00001 0.00054 -0.00042 0.00012 1.95365 A15 1.88263 -0.00004 0.00025 -0.00054 -0.00029 1.88234 A16 1.78694 0.00013 0.00084 0.00022 0.00107 1.78801 A17 1.94921 -0.00018 -0.00038 -0.00093 -0.00130 1.94791 A18 1.95741 0.00007 0.00046 0.00007 0.00052 1.95793 A19 1.98554 -0.00004 -0.00042 -0.00088 -0.00129 1.98425 A20 1.92394 0.00010 0.00058 0.00093 0.00150 1.92544 A21 1.86290 -0.00007 -0.00098 0.00056 -0.00042 1.86249 A22 1.67173 0.00000 0.00021 0.00117 0.00138 1.67311 A23 2.04127 -0.00022 -0.00146 -0.00227 -0.00373 2.03754 A24 1.96167 0.00010 0.00004 0.00086 0.00089 1.96257 A25 1.99689 0.00017 -0.00013 0.00078 0.00065 1.99754 A26 1.92920 0.00003 0.00151 -0.00025 0.00126 1.93046 A27 1.86061 -0.00006 -0.00001 -0.00012 -0.00012 1.86049 A28 2.04475 0.00018 -0.00006 -0.00045 -0.00049 2.04426 A29 1.91836 0.00005 -0.00051 0.00077 0.00025 1.91861 A30 1.85439 -0.00004 0.00133 -0.00095 0.00036 1.85475 A31 1.95293 -0.00024 -0.00071 -0.00009 -0.00080 1.95212 A32 1.81216 -0.00003 -0.00111 0.00094 -0.00017 1.81199 A33 1.86713 0.00008 0.00135 -0.00028 0.00107 1.86820 A34 2.19373 0.00042 -0.00023 0.00217 0.00192 2.19566 A35 2.05761 -0.00029 -0.00047 -0.00100 -0.00145 2.05616 A36 2.02560 -0.00013 0.00050 -0.00093 -0.00042 2.02518 A37 2.01067 0.00013 0.00031 0.00100 0.00135 2.01202 A38 1.92491 -0.00011 0.00156 -0.00107 0.00050 1.92541 A39 1.91559 -0.00019 -0.00292 0.00093 -0.00200 1.91359 A40 1.87342 0.00021 0.00049 -0.00001 0.00047 1.87389 A41 1.87448 -0.00004 0.00006 -0.00020 -0.00014 1.87433 A42 1.85796 0.00000 0.00053 -0.00079 -0.00026 1.85770 A43 2.16876 -0.00035 0.00006 0.00112 0.00125 2.17000 A44 2.05623 -0.00017 -0.00036 -0.00030 -0.00055 2.05568 A45 2.04849 0.00053 0.00071 -0.00094 -0.00012 2.04837 A46 1.92417 0.00029 0.00112 -0.00085 0.00026 1.92443 A47 2.03555 -0.00033 -0.00111 -0.00006 -0.00114 2.03441 A48 1.86563 0.00028 0.00181 0.00033 0.00215 1.86778 A49 2.03281 0.00002 -0.00075 0.00128 0.00056 2.03337 A50 1.79454 -0.00015 -0.00038 -0.00003 -0.00040 1.79413 A51 1.77889 -0.00010 -0.00050 -0.00072 -0.00123 1.77766 A52 1.94878 -0.00025 0.00165 -0.00020 0.00149 1.95026 A53 2.00413 0.00012 0.00225 -0.00134 0.00088 2.00501 A54 1.85935 0.00048 0.00126 0.00072 0.00194 1.86129 A55 1.89664 0.00015 -0.00085 0.00012 -0.00075 1.89588 A56 1.89133 -0.00039 -0.00409 0.00052 -0.00361 1.88772 A57 1.85823 -0.00014 -0.00079 0.00032 -0.00030 1.85792 A58 1.95817 0.00023 0.00234 -0.00034 0.00201 1.96018 A59 1.88424 -0.00015 -0.00144 -0.00011 -0.00156 1.88269 A60 1.90752 -0.00022 -0.00252 0.00053 -0.00197 1.90554 A61 1.89888 -0.00004 -0.00109 0.00137 0.00028 1.89915 A62 1.94356 0.00011 0.00244 -0.00130 0.00114 1.94470 A63 1.86832 0.00005 0.00004 -0.00011 -0.00006 1.86826 A64 1.90058 0.00005 -0.00080 0.00016 -0.00063 1.89995 A65 1.93085 0.00002 0.00150 -0.00063 0.00087 1.93172 A66 1.91269 0.00000 -0.00065 0.00037 -0.00029 1.91240 A67 1.93589 0.00000 0.00039 -0.00003 0.00035 1.93624 A68 1.90897 -0.00008 -0.00086 0.00029 -0.00057 1.90840 A69 1.87464 0.00001 0.00040 -0.00015 0.00025 1.87489 A70 2.02266 0.00024 -0.00006 -0.00023 -0.00026 2.02239 A71 1.88648 -0.00003 -0.00034 0.00140 0.00104 1.88752 A72 1.93795 -0.00005 -0.00003 0.00015 0.00011 1.93806 A73 1.86871 -0.00012 0.00094 -0.00113 -0.00018 1.86853 A74 1.89007 -0.00010 -0.00043 -0.00050 -0.00094 1.88913 A75 1.84901 0.00005 -0.00004 0.00033 0.00030 1.84931 A76 1.96621 0.00030 0.00177 -0.00045 0.00134 1.96755 A77 1.83326 0.00007 -0.00220 -0.00003 -0.00224 1.83102 A78 1.99188 -0.00035 -0.00050 0.00050 0.00000 1.99188 A79 1.94422 -0.00020 0.00160 -0.00118 0.00044 1.94466 A80 1.89966 0.00018 -0.00048 0.00209 0.00160 1.90126 A81 1.82297 -0.00005 -0.00032 -0.00117 -0.00149 1.82147 A82 1.93335 -0.00005 0.00045 -0.00088 -0.00044 1.93291 A83 1.97854 0.00006 0.00015 0.00040 0.00055 1.97909 A84 1.91227 -0.00009 -0.00088 0.00006 -0.00081 1.91146 A85 1.88843 -0.00004 -0.00002 -0.00013 -0.00015 1.88827 A86 1.86989 0.00004 -0.00014 0.00005 -0.00009 1.86980 A87 1.87743 0.00009 0.00044 0.00052 0.00095 1.87838 A88 1.91643 0.00001 0.00060 -0.00079 -0.00019 1.91624 A89 1.93084 0.00002 -0.00022 0.00034 0.00012 1.93096 A90 1.98386 -0.00014 -0.00131 0.00063 -0.00069 1.98317 A91 1.87563 0.00001 -0.00009 0.00030 0.00021 1.87584 A92 1.87608 0.00010 0.00093 -0.00014 0.00079 1.87687 A93 1.87702 0.00001 0.00016 -0.00034 -0.00018 1.87685 A94 1.98310 0.00007 -0.00054 0.00050 -0.00003 1.98307 A95 1.91374 -0.00004 0.00012 -0.00064 -0.00053 1.91322 A96 1.92653 -0.00005 -0.00043 0.00048 0.00005 1.92657 A97 1.87347 0.00001 0.00036 -0.00002 0.00034 1.87381 A98 1.88139 0.00000 0.00047 -0.00029 0.00019 1.88158 A99 1.88224 0.00002 0.00006 -0.00005 0.00001 1.88225 A100 1.71425 0.00004 0.00016 -0.00083 -0.00025 1.71400 A101 1.90855 -0.00010 -0.00284 0.00193 -0.00074 1.90781 A102 1.91026 0.00009 0.00251 -0.00149 0.00098 1.91124 A103 1.87319 0.00009 -0.00041 0.00081 0.00033 1.87353 A104 1.92662 0.00005 -0.00033 -0.00026 -0.00063 1.92599 A105 1.94436 -0.00012 0.00121 -0.00108 0.00009 1.94446 A106 1.89989 0.00000 -0.00008 0.00008 0.00002 1.89991 A107 1.86433 -0.00004 -0.00193 0.00124 -0.00062 1.86371 A108 1.95172 -0.00002 0.00091 -0.00078 0.00008 1.95180 A109 1.94528 -0.00006 -0.00091 0.00023 -0.00066 1.94463 A110 1.87653 -0.00001 0.00033 -0.00037 -0.00008 1.87645 A111 1.92545 0.00012 0.00032 0.00087 0.00118 1.92664 A112 1.89925 0.00002 0.00126 -0.00114 0.00013 1.89938 A113 1.66919 0.00017 0.00083 -0.00155 -0.00043 1.66876 D1 0.46922 -0.00005 -0.00202 -0.00262 -0.00463 0.46458 D2 2.58602 -0.00010 -0.00432 -0.00061 -0.00493 2.58109 D3 -1.61067 -0.00009 -0.00461 -0.00139 -0.00600 -1.61667 D4 -2.37723 0.00011 -0.00337 -0.00009 -0.00347 -2.38069 D5 -0.26043 0.00005 -0.00567 0.00192 -0.00376 -0.26419 D6 1.82607 0.00006 -0.00597 0.00113 -0.00483 1.82124 D7 -0.83014 0.00018 0.00244 0.00246 0.00490 -0.82524 D8 -2.94495 0.00008 0.00307 0.00173 0.00480 -2.94014 D9 1.17748 0.00025 0.00426 0.00303 0.00729 1.18477 D10 2.02797 0.00018 0.00382 0.00063 0.00446 2.03242 D11 -0.08684 0.00007 0.00445 -0.00010 0.00436 -0.08248 D12 -2.24759 0.00025 0.00564 0.00120 0.00685 -2.24075 D13 0.09038 -0.00004 0.00427 -0.00178 0.00248 0.09286 D14 3.10697 -0.00005 0.00240 0.00051 0.00291 3.10988 D15 -2.70822 0.00002 0.00252 0.00063 0.00314 -2.70508 D16 0.30837 0.00001 0.00065 0.00291 0.00357 0.31193 D17 0.10884 0.00000 0.00115 0.00149 0.00264 0.11148 D18 -1.96009 -0.00002 0.00233 0.00076 0.00309 -1.95700 D19 2.21524 -0.00002 0.00184 0.00094 0.00277 2.21801 D20 -2.01753 0.00005 0.00322 0.00062 0.00384 -2.01369 D21 2.19672 0.00004 0.00439 -0.00011 0.00428 2.20101 D22 0.08886 0.00003 0.00390 0.00007 0.00397 0.09283 D23 2.17024 0.00010 0.00452 0.00005 0.00457 2.17482 D24 0.10131 0.00008 0.00569 -0.00068 0.00501 0.10633 D25 -2.00655 0.00007 0.00520 -0.00050 0.00470 -2.00184 D26 -0.62465 0.00015 0.00014 0.00020 0.00034 -0.62431 D27 1.50624 0.00009 -0.00004 -0.00118 -0.00121 1.50503 D28 -2.68666 -0.00008 -0.00124 -0.00105 -0.00229 -2.68895 D29 1.46198 0.00015 -0.00049 0.00130 0.00080 1.46277 D30 -2.69033 0.00009 -0.00067 -0.00008 -0.00075 -2.69108 D31 -0.60003 -0.00007 -0.00187 0.00004 -0.00184 -0.60187 D32 -2.72712 0.00012 -0.00040 0.00053 0.00013 -2.72699 D33 -0.59624 0.00006 -0.00058 -0.00085 -0.00143 -0.59766 D34 1.49406 -0.00011 -0.00178 -0.00073 -0.00251 1.49155 D35 0.87700 -0.00015 -0.00135 -0.00142 -0.00277 0.87423 D36 3.02578 -0.00034 -0.00298 -0.00305 -0.00604 3.01974 D37 -1.15706 -0.00028 -0.00195 -0.00284 -0.00480 -1.16185 D38 -1.22894 0.00000 -0.00122 0.00001 -0.00122 -1.23015 D39 0.91984 -0.00019 -0.00286 -0.00162 -0.00448 0.91536 D40 3.02019 -0.00012 -0.00183 -0.00141 -0.00324 3.01695 D41 2.96259 0.00005 -0.00009 -0.00079 -0.00088 2.96171 D42 -1.17181 -0.00014 -0.00173 -0.00242 -0.00415 -1.17596 D43 0.92854 -0.00008 -0.00070 -0.00221 -0.00291 0.92563 D44 -0.66720 -0.00017 -0.00305 -0.00199 -0.00504 -0.67224 D45 -2.92158 -0.00004 -0.00150 -0.00219 -0.00370 -2.92528 D46 1.34733 -0.00014 -0.00354 -0.00173 -0.00528 1.34205 D47 1.34501 -0.00015 -0.00250 -0.00290 -0.00540 1.33961 D48 -0.90937 -0.00002 -0.00095 -0.00310 -0.00406 -0.91343 D49 -2.92365 -0.00012 -0.00300 -0.00264 -0.00564 -2.92928 D50 -2.81231 -0.00010 -0.00273 -0.00187 -0.00461 -2.81692 D51 1.21649 0.00003 -0.00118 -0.00208 -0.00327 1.21322 D52 -0.79779 -0.00007 -0.00322 -0.00162 -0.00484 -0.80263 D53 3.08739 -0.00001 -0.00352 -0.00243 -0.00595 3.08144 D54 -1.12843 0.00002 -0.00339 -0.00235 -0.00574 -1.13417 D55 0.98534 -0.00005 -0.00426 -0.00210 -0.00636 0.97898 D56 1.15371 0.00002 -0.00272 -0.00298 -0.00570 1.14801 D57 -3.06212 0.00005 -0.00258 -0.00290 -0.00549 -3.06760 D58 -0.94835 -0.00002 -0.00345 -0.00265 -0.00611 -0.95445 D59 -0.98437 -0.00009 -0.00456 -0.00308 -0.00764 -0.99201 D60 1.08299 -0.00006 -0.00443 -0.00300 -0.00742 1.07557 D61 -3.08642 -0.00013 -0.00530 -0.00275 -0.00805 -3.09447 D62 -0.80062 -0.00009 0.00135 0.00075 0.00210 -0.79853 D63 1.29564 -0.00007 0.00154 0.00059 0.00213 1.29777 D64 -2.91635 -0.00011 0.00143 0.00042 0.00185 -2.91451 D65 1.04433 -0.00003 0.00244 0.00244 0.00488 1.04920 D66 3.14059 0.00000 0.00263 0.00229 0.00492 -3.13768 D67 -1.07140 -0.00004 0.00251 0.00211 0.00463 -1.06678 D68 -3.05880 0.00016 0.00322 0.00317 0.00639 -3.05240 D69 -0.96253 0.00019 0.00341 0.00302 0.00643 -0.95610 D70 1.10866 0.00015 0.00330 0.00284 0.00614 1.11480 D71 -2.11958 -0.00001 0.00222 -0.00305 -0.00084 -2.12042 D72 1.17558 -0.00018 -0.00346 -0.00199 -0.00545 1.17012 D73 0.11832 0.00000 0.00073 -0.00244 -0.00170 0.11662 D74 -2.86971 -0.00016 -0.00494 -0.00138 -0.00631 -2.87603 D75 2.12591 -0.00004 0.00138 -0.00228 -0.00091 2.12500 D76 -0.86212 -0.00020 -0.00430 -0.00122 -0.00552 -0.86765 D77 1.68546 -0.00030 0.00067 -0.00486 -0.00417 1.68129 D78 -2.47403 -0.00001 0.00280 -0.00498 -0.00217 -2.47620 D79 -0.43240 -0.00019 0.00262 -0.00602 -0.00339 -0.43580 D80 -1.33316 -0.00028 0.00257 -0.00710 -0.00452 -1.33768 D81 0.79054 0.00001 0.00470 -0.00722 -0.00252 0.78801 D82 2.83216 -0.00017 0.00452 -0.00826 -0.00374 2.82842 D83 -2.63292 0.00011 -0.00550 0.00474 -0.00076 -2.63368 D84 -0.26346 0.00012 -0.00653 0.00571 -0.00081 -0.26427 D85 1.71209 0.00001 -0.00653 0.00500 -0.00151 1.71058 D86 1.49900 0.00001 -0.00815 0.00546 -0.00270 1.49630 D87 -2.41473 0.00002 -0.00918 0.00642 -0.00275 -2.41748 D88 -0.43918 -0.00009 -0.00918 0.00572 -0.00345 -0.44263 D89 -0.49292 -0.00008 -0.00902 0.00648 -0.00255 -0.49547 D90 1.87653 -0.00007 -0.01005 0.00744 -0.00260 1.87394 D91 -2.43110 -0.00018 -0.01005 0.00673 -0.00330 -2.43440 D92 2.29066 0.00004 0.00085 0.00274 0.00359 2.29425 D93 -1.87317 0.00002 0.00239 0.00102 0.00343 -1.86974 D94 0.11286 -0.00018 0.00042 -0.00016 0.00028 0.11314 D95 -1.00386 0.00015 0.00642 0.00174 0.00815 -0.99572 D96 1.11549 0.00012 0.00796 0.00002 0.00799 1.12348 D97 3.10152 -0.00007 0.00600 -0.00116 0.00484 3.10636 D98 3.11009 -0.00027 -0.00871 -0.00142 -0.01012 3.09997 D99 0.94104 -0.00037 -0.01073 -0.00036 -0.01103 0.93001 D100 -1.11132 -0.00059 -0.01197 -0.00047 -0.01248 -1.12380 D101 0.73931 -0.00011 -0.00752 -0.00173 -0.00924 0.73006 D102 -1.42974 -0.00021 -0.00954 -0.00067 -0.01016 -1.43990 D103 2.80108 -0.00043 -0.01077 -0.00078 -0.01160 2.78948 D104 -1.18907 0.00009 -0.00636 -0.00141 -0.00776 -1.19683 D105 2.92507 -0.00001 -0.00838 -0.00034 -0.00868 2.91639 D106 0.87271 -0.00023 -0.00962 -0.00046 -0.01012 0.86259 D107 -0.89282 0.00010 0.00425 -0.00093 0.00332 -0.88949 D108 -2.94781 -0.00005 0.00476 0.00021 0.00498 -2.94283 D109 1.33460 0.00001 0.00455 0.00105 0.00560 1.34020 D110 1.42866 0.00021 0.00397 -0.00089 0.00307 1.43174 D111 -0.62633 0.00006 0.00449 0.00025 0.00473 -0.62160 D112 -2.62711 0.00012 0.00427 0.00109 0.00535 -2.62175 D113 -2.91709 -0.00002 0.00290 -0.00082 0.00207 -2.91502 D114 1.31110 -0.00017 0.00341 0.00031 0.00373 1.31483 D115 -0.68967 -0.00011 0.00319 0.00115 0.00435 -0.68532 D116 -0.96932 0.00014 0.00449 0.00219 0.00668 -0.96265 D117 1.12286 0.00014 0.00361 0.00361 0.00722 1.13007 D118 -3.13397 -0.00001 0.00155 0.00371 0.00525 -3.12872 D119 1.25885 0.00023 0.00800 0.00039 0.00834 1.26719 D120 -2.93215 0.00023 0.00712 0.00181 0.00888 -2.92327 D121 -0.90579 0.00008 0.00506 0.00190 0.00691 -0.89888 D122 -3.01185 -0.00006 0.00452 0.00111 0.00568 -3.00617 D123 -0.91967 -0.00006 0.00364 0.00253 0.00622 -0.91345 D124 1.10669 -0.00021 0.00158 0.00263 0.00425 1.11094 D125 -2.17311 -0.00040 0.01235 -0.01484 -0.00248 -2.17559 D126 1.91374 -0.00029 0.00915 -0.01367 -0.00451 1.90922 D127 -0.12011 0.00017 0.01473 -0.01451 0.00023 -0.11989 D128 2.66149 0.00024 -0.00693 0.00977 0.00284 2.66432 D129 -1.52249 0.00000 -0.00648 0.01021 0.00373 -1.51876 D130 0.51490 -0.00009 -0.00988 0.01078 0.00091 0.51581 D131 1.08858 0.00003 -0.00090 0.00062 -0.00029 1.08829 D132 -1.04328 -0.00002 -0.00182 0.00095 -0.00087 -1.04415 D133 -3.10711 -0.00005 -0.00281 0.00129 -0.00153 -3.10864 D134 -0.99505 0.00010 0.00017 0.00006 0.00022 -0.99483 D135 -3.12691 0.00005 -0.00075 0.00039 -0.00036 -3.12727 D136 1.09244 0.00002 -0.00175 0.00073 -0.00102 1.09142 D137 -3.05017 0.00000 -0.00066 0.00011 -0.00055 -3.05072 D138 1.10116 -0.00005 -0.00158 0.00044 -0.00114 1.10002 D139 -0.96268 -0.00008 -0.00257 0.00078 -0.00180 -0.96447 D140 -0.99544 -0.00002 -0.00105 -0.00282 -0.00389 -0.99932 D141 1.10099 -0.00004 -0.00013 -0.00338 -0.00352 1.09747 D142 3.12200 -0.00003 -0.00039 -0.00208 -0.00249 3.11951 D143 1.13337 0.00004 0.00054 -0.00352 -0.00299 1.13038 D144 -3.05339 0.00002 0.00146 -0.00408 -0.00262 -3.05601 D145 -1.03238 0.00003 0.00120 -0.00278 -0.00159 -1.03397 D146 -3.08524 0.00001 0.00073 -0.00354 -0.00282 -3.08806 D147 -0.98882 -0.00002 0.00165 -0.00410 -0.00245 -0.99127 D148 1.03219 0.00000 0.00138 -0.00280 -0.00142 1.03077 D149 -1.37064 -0.00024 -0.00114 0.00296 0.00180 -1.36883 D150 0.76305 0.00006 0.00052 0.00173 0.00226 0.76530 D151 2.81088 0.00015 0.00055 0.00295 0.00351 2.81439 D152 2.80652 -0.00027 -0.00136 0.00215 0.00077 2.80730 D153 -1.34298 0.00003 0.00031 0.00092 0.00123 -1.34175 D154 0.70486 0.00012 0.00033 0.00214 0.00248 0.70734 D155 0.81975 -0.00021 -0.00159 0.00257 0.00097 0.82072 D156 2.95343 0.00008 0.00008 0.00134 0.00143 2.95485 D157 -1.28192 0.00017 0.00011 0.00256 0.00267 -1.27925 D158 -1.05969 0.00011 0.00453 -0.00681 -0.00228 -1.06197 D159 1.06700 0.00006 0.00494 -0.00735 -0.00241 1.06459 D160 -3.11894 0.00015 0.00497 -0.00638 -0.00141 -3.12035 D161 3.01070 -0.00017 0.00292 -0.00830 -0.00537 3.00533 D162 -1.14579 -0.00022 0.00333 -0.00884 -0.00550 -1.15129 D163 0.95146 -0.00013 0.00336 -0.00786 -0.00450 0.94696 D164 0.93243 -0.00001 0.00146 -0.00731 -0.00586 0.92657 D165 3.05912 -0.00006 0.00187 -0.00785 -0.00599 3.05313 D166 -1.12682 0.00003 0.00190 -0.00688 -0.00499 -1.13181 D167 -0.43032 -0.00018 -0.01541 0.01384 -0.00157 -0.43190 D168 1.68218 -0.00013 -0.01604 0.01379 -0.00220 1.67997 D169 -2.54182 -0.00003 -0.01500 0.01354 -0.00146 -2.54328 D170 0.84033 0.00009 0.01006 -0.00767 0.00243 0.84277 D171 2.88887 0.00004 0.00978 -0.00779 0.00201 2.89087 D172 -1.26403 0.00000 0.01141 -0.00965 0.00176 -1.26226 D173 -1.26220 0.00002 0.00896 -0.00689 0.00209 -1.26012 D174 0.78633 -0.00004 0.00868 -0.00701 0.00166 0.78799 D175 2.91662 -0.00007 0.01031 -0.00887 0.00142 2.91804 D176 2.90801 0.00006 0.00848 -0.00610 0.00243 2.91045 D177 -1.32664 0.00001 0.00820 -0.00622 0.00201 -1.32463 D178 0.80365 -0.00002 0.00984 -0.00808 0.00176 0.80542 D179 -0.83507 -0.00010 0.00020 -0.00231 -0.00220 -0.83726 D180 -2.93256 -0.00004 0.00000 -0.00187 -0.00192 -2.93447 D181 1.28192 -0.00012 -0.00190 -0.00077 -0.00269 1.27923 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.062193 0.001800 NO RMS Displacement 0.010988 0.001200 NO Predicted change in Energy=-5.252757D-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 -2.156959 -1.116592 0.590884 2 6 0 -1.826525 -1.831392 -0.712691 3 6 0 -2.722673 -1.114505 -1.770043 4 6 0 -3.357284 0.056731 -0.980661 5 6 0 -3.574322 -0.572709 0.443289 6 6 0 -2.428634 1.320167 -0.976079 7 6 0 -1.294518 -0.707672 1.531615 8 6 0 0.201084 -0.773576 1.439087 9 6 0 -0.910417 1.076986 -0.846130 10 6 0 0.906771 0.556282 0.958532 11 6 0 2.247392 0.220996 0.208943 12 6 0 2.935226 1.491955 -0.326758 13 6 0 2.013433 2.316236 -1.222189 14 6 0 0.818108 2.785434 -0.400087 15 6 0 -0.028002 1.654984 0.285232 16 6 0 -0.818535 2.385541 1.390986 17 6 0 -4.046354 0.420324 1.510389 18 6 0 -4.637058 -1.698744 0.385561 19 8 0 -0.340299 0.517526 -1.774700 20 16 0 2.077029 -1.018741 -1.211540 21 6 0 3.322293 -2.248136 -0.638167 22 6 0 4.337186 -1.555009 0.261015 23 16 0 3.384722 -0.570929 1.471183 24 1 0 -0.769284 -1.770297 -0.967968 25 1 0 -2.079815 -2.895274 -0.629312 26 1 0 -3.503714 -1.776651 -2.151808 27 1 0 -2.138100 -0.763282 -2.619418 28 1 0 -4.317023 0.372220 -1.407986 29 1 0 -2.787720 2.042284 -0.243661 30 1 0 -2.535941 1.783661 -1.963343 31 1 0 -1.696438 -0.182386 2.394120 32 1 0 0.630200 -1.038535 2.409282 33 1 0 0.491111 -1.565181 0.746687 34 1 0 1.255864 1.078537 1.859469 35 1 0 3.231221 2.103916 0.535690 36 1 0 3.852855 1.210366 -0.849841 37 1 0 1.687986 1.729799 -2.085023 38 1 0 2.556452 3.188816 -1.604235 39 1 0 1.188763 3.439770 0.399438 40 1 0 0.141536 3.401866 -1.005008 41 1 0 -1.366414 3.238129 0.977187 42 1 0 -1.526857 1.746416 1.908167 43 1 0 -0.122739 2.781030 2.137425 44 1 0 -5.049797 0.782470 1.262047 45 1 0 -4.105050 -0.065155 2.490470 46 1 0 -3.399576 1.290531 1.613450 47 1 0 -4.368501 -2.519573 -0.281136 48 1 0 -4.778241 -2.122535 1.385048 49 1 0 -5.600672 -1.297440 0.051758 50 1 0 2.818412 -3.051607 -0.094071 51 1 0 3.799417 -2.669088 -1.528902 52 1 0 4.940414 -2.273886 0.823220 53 1 0 5.004750 -0.908218 -0.314799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4294340 0.1746365 0.1605236 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.4943772838 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.4123858021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000606 -0.000557 -0.000752 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2898. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1657 1169. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 2778 49. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -1651.88235953 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000019440 -0.000125664 -0.000270215 2 6 0.000001679 -0.000061340 0.000178804 3 6 0.000012765 0.000082257 0.000024489 4 6 0.000019887 0.000199770 0.000073102 5 6 -0.000094808 -0.000059395 0.000073710 6 6 0.000024817 -0.000022348 -0.000073818 7 6 0.000019091 0.000102621 -0.000074674 8 6 0.000017410 0.000039593 0.000077104 9 6 -0.000136327 0.000057804 0.000081849 10 6 -0.000096278 -0.000022532 0.000014755 11 6 0.000190734 0.000123118 -0.000025543 12 6 -0.000041740 -0.000013935 -0.000011959 13 6 -0.000074657 0.000067846 -0.000061390 14 6 0.000117548 0.000028007 -0.000093302 15 6 0.000046525 -0.000056395 -0.000004913 16 6 0.000010607 0.000008490 0.000187991 17 6 -0.000119615 -0.000059222 -0.000037806 18 6 -0.000021191 0.000067668 0.000000820 19 8 0.000245385 -0.000134409 0.000008871 20 16 -0.000120860 -0.000106840 -0.000067964 21 6 0.000069806 0.000043712 0.000139173 22 6 -0.000094349 -0.000046261 -0.000116813 23 16 -0.000056498 -0.000187365 -0.000007812 24 1 -0.000026571 -0.000012249 0.000018173 25 1 0.000012077 -0.000046102 0.000000939 26 1 0.000005876 0.000024061 0.000075607 27 1 0.000032524 -0.000017580 -0.000006527 28 1 0.000015774 0.000056076 0.000022982 29 1 -0.000064359 0.000055504 -0.000012251 30 1 0.000020402 0.000046725 -0.000065686 31 1 0.000028213 0.000065191 -0.000073048 32 1 -0.000054008 -0.000011333 0.000011783 33 1 0.000001363 -0.000026842 0.000010555 34 1 0.000079723 0.000000453 -0.000016710 35 1 -0.000024931 -0.000024514 -0.000032785 36 1 0.000026633 0.000009186 -0.000022991 37 1 -0.000002857 0.000048064 0.000000618 38 1 -0.000010629 0.000010245 0.000008092 39 1 0.000039322 0.000005042 -0.000040934 40 1 0.000006616 0.000018341 -0.000056907 41 1 -0.000030788 -0.000050027 0.000022636 42 1 0.000052345 0.000013405 0.000083473 43 1 -0.000027938 0.000005291 0.000002683 44 1 -0.000073524 0.000022740 0.000002989 45 1 0.000001821 -0.000016707 -0.000022058 46 1 -0.000037948 -0.000092465 0.000080014 47 1 0.000064767 -0.000014604 -0.000042064 48 1 0.000004016 -0.000022931 0.000031065 49 1 0.000001723 0.000027360 -0.000008495 50 1 -0.000018690 -0.000044504 0.000013920 51 1 -0.000004681 0.000045099 0.000000094 52 1 0.000012827 -0.000014845 0.000010618 53 1 0.000031532 0.000016743 -0.000010244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270215 RMS 0.000068067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275945 RMS 0.000059218 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 DE= -3.40D-05 DEPred=-5.25D-05 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 5.0454D-01 1.8793D-01 Trust test= 6.47D-01 RLast= 6.26D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00229 0.00240 0.00281 0.00336 0.00383 Eigenvalues --- 0.00443 0.00591 0.00740 0.00809 0.00901 Eigenvalues --- 0.01050 0.01365 0.01663 0.01716 0.01905 Eigenvalues --- 0.02171 0.02426 0.02850 0.03056 0.03280 Eigenvalues --- 0.03621 0.03725 0.03986 0.04088 0.04191 Eigenvalues --- 0.04269 0.04365 0.04436 0.04603 0.04775 Eigenvalues --- 0.04809 0.04883 0.04950 0.05058 0.05148 Eigenvalues --- 0.05176 0.05190 0.05229 0.05460 0.05566 Eigenvalues --- 0.05584 0.05599 0.05617 0.05786 0.05817 Eigenvalues --- 0.05876 0.05973 0.06297 0.06390 0.06641 Eigenvalues --- 0.06856 0.06994 0.07106 0.07639 0.07794 Eigenvalues --- 0.08042 0.08146 0.08197 0.08314 0.08809 Eigenvalues --- 0.08839 0.09297 0.09424 0.09692 0.09774 Eigenvalues --- 0.09971 0.10058 0.10312 0.10562 0.10841 Eigenvalues --- 0.11072 0.11146 0.11256 0.12022 0.12531 Eigenvalues --- 0.13195 0.13902 0.15717 0.15834 0.15961 Eigenvalues --- 0.15970 0.15994 0.15998 0.16000 0.16001 Eigenvalues --- 0.16026 0.16105 0.16312 0.16477 0.17616 Eigenvalues --- 0.18911 0.19955 0.20126 0.20517 0.20843 Eigenvalues --- 0.21548 0.22033 0.22186 0.23834 0.24347 Eigenvalues --- 0.24782 0.25097 0.25272 0.25592 0.25746 Eigenvalues --- 0.26419 0.26928 0.27253 0.27528 0.27663 Eigenvalues --- 0.27965 0.28470 0.28743 0.28821 0.29276 Eigenvalues --- 0.29317 0.29989 0.30401 0.31393 0.32257 Eigenvalues --- 0.33271 0.33599 0.33712 0.33759 0.33785 Eigenvalues --- 0.33824 0.33843 0.33943 0.33968 0.33984 Eigenvalues --- 0.34019 0.34028 0.34053 0.34074 0.34080 Eigenvalues --- 0.34111 0.34129 0.34148 0.34202 0.34215 Eigenvalues --- 0.34340 0.34343 0.34401 0.34428 0.34567 Eigenvalues --- 0.34741 0.34981 0.35223 0.35255 0.36086 Eigenvalues --- 0.41366 0.54003 0.88060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.65825721D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73970 0.21054 0.01407 0.00308 0.03261 Iteration 1 RMS(Cart)= 0.00423141 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 -0.00002 -0.00011 0.00007 -0.00003 2.87796 R2 2.88238 0.00010 0.00007 0.00029 0.00036 2.88274 R3 2.53251 0.00011 0.00010 0.00007 0.00017 2.53268 R4 2.94882 -0.00014 -0.00044 0.00034 -0.00010 2.94872 R5 2.05855 -0.00003 0.00011 -0.00023 -0.00012 2.05843 R6 2.07264 0.00002 -0.00009 0.00017 0.00008 2.07272 R7 2.92612 0.00005 -0.00001 0.00036 0.00035 2.92647 R8 2.06509 0.00002 0.00003 -0.00004 -0.00001 2.06508 R9 2.05843 0.00003 -0.00001 0.00011 0.00010 2.05853 R10 2.97050 -0.00013 -0.00013 0.00016 0.00002 2.97052 R11 2.96313 0.00007 0.00040 -0.00012 0.00028 2.96340 R12 2.07288 -0.00005 -0.00002 -0.00011 -0.00013 2.07275 R13 2.89544 0.00008 0.00015 0.00004 0.00019 2.89562 R14 2.92797 -0.00005 0.00002 -0.00015 -0.00012 2.92785 R15 2.91594 0.00001 0.00027 -0.00065 -0.00038 2.91556 R16 2.05870 0.00008 0.00001 0.00017 0.00018 2.05888 R17 2.07098 0.00003 0.00001 0.00006 0.00007 2.07105 R18 2.83442 -0.00002 -0.00032 0.00052 0.00021 2.83463 R19 2.05397 0.00000 0.00006 -0.00017 -0.00011 2.05386 R20 2.98639 0.00004 -0.00041 0.00106 0.00065 2.98705 R21 2.06631 -0.00001 0.00003 -0.00011 -0.00008 2.06623 R22 2.06160 0.00002 0.00015 -0.00020 -0.00005 2.06155 R23 2.92311 0.00000 0.00000 0.00003 0.00003 2.92314 R24 2.31464 0.00028 0.00031 -0.00014 0.00017 2.31481 R25 2.97088 0.00004 -0.00087 0.00150 0.00063 2.97151 R26 3.00833 -0.00012 -0.00034 -0.00026 -0.00061 3.00773 R27 2.07552 -0.00002 0.00004 -0.00005 -0.00001 2.07551 R28 2.91253 0.00009 0.00028 0.00000 0.00028 2.91281 R29 3.57740 0.00002 -0.00025 0.00061 0.00036 3.57776 R30 3.54237 -0.00019 -0.00011 -0.00074 -0.00084 3.54153 R31 2.88512 -0.00007 -0.00010 0.00027 0.00017 2.88529 R32 2.07520 -0.00001 0.00003 -0.00006 -0.00003 2.07517 R33 2.06573 0.00003 0.00003 0.00006 0.00010 2.06583 R34 2.88132 -0.00014 0.00007 -0.00031 -0.00024 2.88108 R35 2.06517 -0.00005 -0.00006 -0.00003 -0.00009 2.06509 R36 2.07201 -0.00001 -0.00003 0.00000 -0.00004 2.07197 R37 2.96602 0.00025 0.00039 -0.00005 0.00034 2.96636 R38 2.07421 0.00000 0.00006 -0.00007 -0.00001 2.07420 R39 2.07325 0.00002 0.00004 0.00000 0.00003 2.07329 R40 2.91615 0.00003 0.00011 0.00002 0.00013 2.91628 R41 2.06863 0.00002 0.00005 0.00001 0.00006 2.06869 R42 2.05075 0.00005 -0.00005 -0.00005 -0.00010 2.05065 R43 2.06812 0.00000 0.00003 -0.00002 0.00001 2.06813 R44 2.06985 0.00005 0.00003 0.00008 0.00011 2.06996 R45 2.06983 -0.00003 0.00001 -0.00008 -0.00007 2.06976 R46 2.05816 -0.00013 -0.00016 -0.00010 -0.00026 2.05790 R47 2.06177 0.00005 0.00001 0.00006 0.00006 2.06183 R48 2.06880 0.00001 0.00003 0.00002 0.00005 2.06885 R49 2.07097 -0.00002 -0.00002 -0.00004 -0.00006 2.07092 R50 3.47979 0.00008 -0.00034 0.00081 0.00047 3.48026 R51 2.87770 -0.00002 -0.00010 -0.00005 -0.00015 2.87755 R52 2.06621 0.00002 -0.00001 0.00008 0.00007 2.06628 R53 2.06859 -0.00003 -0.00002 -0.00006 -0.00008 2.06851 R54 3.45366 -0.00006 -0.00014 -0.00007 -0.00022 3.45344 R55 2.06728 0.00001 -0.00005 0.00009 0.00004 2.06732 R56 2.06624 0.00002 -0.00002 0.00009 0.00007 2.06631 A1 1.86100 0.00001 -0.00014 -0.00047 -0.00061 1.86039 A2 2.21984 -0.00015 -0.00032 0.00015 -0.00017 2.21967 A3 2.16172 0.00016 0.00048 0.00088 0.00136 2.16308 A4 1.81291 -0.00004 -0.00013 -0.00042 -0.00056 1.81236 A5 1.96582 -0.00001 0.00043 -0.00057 -0.00014 1.96569 A6 1.91781 0.00006 -0.00022 0.00093 0.00071 1.91851 A7 1.95283 0.00000 -0.00020 0.00001 -0.00019 1.95264 A8 1.94391 0.00000 -0.00009 0.00018 0.00009 1.94400 A9 1.87166 -0.00001 0.00020 -0.00010 0.00010 1.87176 A10 1.81052 0.00003 0.00008 0.00001 0.00009 1.81060 A11 1.94852 -0.00004 -0.00027 -0.00034 -0.00061 1.94790 A12 1.94797 -0.00002 -0.00016 0.00027 0.00011 1.94808 A13 1.92143 -0.00001 0.00023 -0.00037 -0.00014 1.92129 A14 1.95365 0.00003 -0.00007 0.00049 0.00042 1.95408 A15 1.88234 0.00002 0.00019 -0.00007 0.00012 1.88246 A16 1.78801 0.00000 -0.00003 -0.00045 -0.00048 1.78753 A17 1.94791 0.00002 0.00025 -0.00011 0.00014 1.94805 A18 1.95793 -0.00001 -0.00011 0.00012 0.00000 1.95793 A19 1.98425 0.00003 0.00039 0.00041 0.00080 1.98504 A20 1.92544 -0.00006 -0.00051 0.00031 -0.00020 1.92524 A21 1.86249 0.00002 0.00000 -0.00025 -0.00025 1.86224 A22 1.67311 -0.00008 -0.00036 -0.00066 -0.00102 1.67209 A23 2.03754 0.00015 0.00101 0.00068 0.00169 2.03923 A24 1.96257 -0.00004 -0.00024 -0.00045 -0.00068 1.96188 A25 1.99754 -0.00003 -0.00028 0.00073 0.00045 1.99799 A26 1.93046 0.00007 -0.00005 -0.00006 -0.00011 1.93036 A27 1.86049 -0.00006 -0.00013 -0.00027 -0.00040 1.86009 A28 2.04426 -0.00001 -0.00003 -0.00031 -0.00034 2.04393 A29 1.91861 -0.00005 -0.00018 0.00029 0.00011 1.91872 A30 1.85475 0.00012 0.00015 0.00050 0.00065 1.85540 A31 1.95212 0.00007 0.00024 -0.00030 -0.00006 1.95206 A32 1.81199 -0.00012 -0.00003 -0.00037 -0.00040 1.81159 A33 1.86820 -0.00001 -0.00017 0.00026 0.00009 1.86829 A34 2.19566 -0.00002 -0.00058 0.00064 0.00005 2.19571 A35 2.05616 0.00010 0.00040 -0.00005 0.00035 2.05651 A36 2.02518 -0.00008 0.00012 -0.00044 -0.00032 2.02486 A37 2.01202 -0.00007 -0.00031 -0.00004 -0.00035 2.01166 A38 1.92541 -0.00001 -0.00018 -0.00011 -0.00029 1.92512 A39 1.91359 0.00001 0.00032 -0.00065 -0.00033 1.91326 A40 1.87389 -0.00002 0.00007 0.00048 0.00056 1.87445 A41 1.87433 0.00010 -0.00008 0.00030 0.00022 1.87456 A42 1.85770 0.00001 0.00021 0.00005 0.00026 1.85796 A43 2.17000 0.00003 -0.00045 0.00013 -0.00031 2.16969 A44 2.05568 -0.00003 0.00026 -0.00041 -0.00013 2.05555 A45 2.04837 0.00000 0.00019 0.00023 0.00043 2.04880 A46 1.92443 0.00015 -0.00009 0.00168 0.00159 1.92602 A47 2.03441 -0.00006 0.00017 -0.00141 -0.00123 2.03317 A48 1.86778 -0.00009 -0.00024 0.00078 0.00054 1.86832 A49 2.03337 -0.00007 -0.00048 -0.00019 -0.00066 2.03271 A50 1.79413 -0.00002 0.00011 -0.00053 -0.00042 1.79371 A51 1.77766 0.00007 0.00059 -0.00033 0.00026 1.77792 A52 1.95026 0.00004 -0.00023 -0.00019 -0.00042 1.94984 A53 2.00501 -0.00006 -0.00012 0.00036 0.00024 2.00525 A54 1.86129 -0.00007 -0.00038 0.00046 0.00008 1.86137 A55 1.89588 0.00003 0.00026 0.00048 0.00074 1.89663 A56 1.88772 0.00002 0.00067 -0.00119 -0.00053 1.88720 A57 1.85792 0.00004 -0.00017 -0.00003 -0.00019 1.85773 A58 1.96018 0.00001 -0.00033 0.00123 0.00090 1.96108 A59 1.88269 0.00000 0.00029 -0.00075 -0.00046 1.88223 A60 1.90554 0.00003 0.00047 -0.00044 0.00003 1.90557 A61 1.89915 -0.00001 -0.00027 -0.00030 -0.00057 1.89859 A62 1.94470 -0.00003 -0.00016 0.00029 0.00013 1.94483 A63 1.86826 0.00000 0.00003 -0.00013 -0.00010 1.86815 A64 1.89995 -0.00001 0.00007 0.00026 0.00033 1.90028 A65 1.93172 -0.00002 -0.00013 -0.00001 -0.00015 1.93158 A66 1.91240 0.00002 0.00004 -0.00006 -0.00002 1.91238 A67 1.93624 -0.00001 -0.00009 0.00005 -0.00005 1.93620 A68 1.90840 0.00001 0.00010 -0.00026 -0.00016 1.90824 A69 1.87489 0.00000 0.00002 0.00001 0.00003 1.87492 A70 2.02239 0.00003 -0.00015 -0.00017 -0.00031 2.02208 A71 1.88752 -0.00004 -0.00031 0.00013 -0.00017 1.88735 A72 1.93806 -0.00004 -0.00005 -0.00001 -0.00006 1.93800 A73 1.86853 0.00001 0.00027 -0.00013 0.00014 1.86867 A74 1.88913 0.00004 0.00030 0.00015 0.00045 1.88959 A75 1.84931 0.00000 -0.00005 0.00003 -0.00003 1.84928 A76 1.96755 0.00000 -0.00052 -0.00017 -0.00069 1.96686 A77 1.83102 0.00001 0.00044 0.00047 0.00091 1.83193 A78 1.99188 -0.00002 0.00002 -0.00038 -0.00036 1.99151 A79 1.94466 0.00000 -0.00008 -0.00020 -0.00027 1.94438 A80 1.90126 -0.00009 -0.00020 -0.00014 -0.00034 1.90092 A81 1.82147 0.00011 0.00044 0.00048 0.00092 1.82239 A82 1.93291 0.00002 0.00017 -0.00013 0.00004 1.93295 A83 1.97909 -0.00010 -0.00018 -0.00022 -0.00040 1.97869 A84 1.91146 0.00006 0.00029 0.00002 0.00031 1.91176 A85 1.88827 0.00003 -0.00002 -0.00003 -0.00005 1.88823 A86 1.86980 0.00000 -0.00001 0.00015 0.00014 1.86995 A87 1.87838 0.00000 -0.00026 0.00023 -0.00002 1.87836 A88 1.91624 0.00007 0.00022 0.00010 0.00033 1.91657 A89 1.93096 -0.00002 -0.00012 0.00000 -0.00012 1.93084 A90 1.98317 0.00002 0.00010 0.00004 0.00015 1.98332 A91 1.87584 -0.00003 -0.00009 -0.00009 -0.00018 1.87565 A92 1.87687 -0.00005 -0.00019 0.00000 -0.00019 1.87668 A93 1.87685 0.00000 0.00006 -0.00006 0.00000 1.87685 A94 1.98307 -0.00010 0.00007 -0.00050 -0.00043 1.98264 A95 1.91322 0.00008 0.00026 0.00020 0.00046 1.91367 A96 1.92657 -0.00002 -0.00019 0.00000 -0.00020 1.92638 A97 1.87381 0.00001 -0.00010 0.00018 0.00009 1.87389 A98 1.88158 0.00004 -0.00001 0.00007 0.00006 1.88164 A99 1.88225 -0.00001 -0.00004 0.00008 0.00004 1.88229 A100 1.71400 -0.00005 0.00014 -0.00039 -0.00024 1.71376 A101 1.90781 -0.00003 0.00002 -0.00041 -0.00039 1.90742 A102 1.91124 -0.00001 -0.00019 0.00024 0.00005 1.91129 A103 1.87353 0.00003 -0.00017 0.00041 0.00023 1.87376 A104 1.92599 0.00005 0.00027 0.00014 0.00042 1.92641 A105 1.94446 -0.00004 0.00000 -0.00041 -0.00041 1.94404 A106 1.89991 0.00000 0.00005 0.00005 0.00010 1.90001 A107 1.86371 -0.00001 -0.00009 -0.00031 -0.00040 1.86332 A108 1.95180 -0.00004 0.00003 -0.00022 -0.00018 1.95161 A109 1.94463 0.00005 0.00025 0.00005 0.00029 1.94492 A110 1.87645 -0.00001 0.00001 -0.00012 -0.00012 1.87633 A111 1.92664 0.00001 -0.00035 0.00078 0.00043 1.92706 A112 1.89938 -0.00001 0.00013 -0.00016 -0.00003 1.89935 A113 1.66876 0.00001 0.00007 -0.00030 -0.00023 1.66853 D1 0.46458 0.00009 0.00100 0.00216 0.00316 0.46774 D2 2.58109 0.00005 0.00090 0.00160 0.00250 2.58359 D3 -1.61667 0.00008 0.00128 0.00173 0.00302 -1.61365 D4 -2.38069 -0.00002 0.00081 0.00004 0.00084 -2.37985 D5 -0.26419 -0.00005 0.00071 -0.00053 0.00018 -0.26401 D6 1.82124 -0.00002 0.00110 -0.00039 0.00070 1.82194 D7 -0.82524 -0.00010 -0.00079 -0.00226 -0.00305 -0.82829 D8 -2.94014 -0.00007 -0.00065 -0.00300 -0.00365 -2.94379 D9 1.18477 -0.00008 -0.00110 -0.00279 -0.00389 1.18088 D10 2.03242 -0.00007 -0.00078 -0.00036 -0.00114 2.03128 D11 -0.08248 -0.00004 -0.00063 -0.00110 -0.00174 -0.08422 D12 -2.24075 -0.00004 -0.00109 -0.00090 -0.00198 -2.24273 D13 0.09286 0.00004 -0.00009 0.00008 0.00000 0.09286 D14 3.10988 0.00006 -0.00064 0.00151 0.00087 3.11075 D15 -2.70508 -0.00005 -0.00018 -0.00215 -0.00233 -2.70741 D16 0.31193 -0.00002 -0.00073 -0.00072 -0.00146 0.31048 D17 0.11148 -0.00005 -0.00074 -0.00119 -0.00193 0.10956 D18 -1.95700 -0.00004 -0.00092 -0.00059 -0.00151 -1.95851 D19 2.21801 -0.00001 -0.00086 -0.00046 -0.00131 2.21670 D20 -2.01369 -0.00002 -0.00106 -0.00024 -0.00131 -2.01500 D21 2.20101 0.00000 -0.00125 0.00036 -0.00089 2.20011 D22 0.09283 0.00002 -0.00118 0.00049 -0.00069 0.09214 D23 2.17482 -0.00001 -0.00112 -0.00025 -0.00137 2.17345 D24 0.10633 0.00001 -0.00130 0.00035 -0.00095 0.10538 D25 -2.00184 0.00003 -0.00124 0.00048 -0.00076 -2.00260 D26 -0.62431 -0.00004 0.00020 -0.00013 0.00007 -0.62424 D27 1.50503 0.00000 0.00077 0.00002 0.00080 1.50582 D28 -2.68895 0.00004 0.00087 -0.00029 0.00058 -2.68837 D29 1.46277 -0.00008 0.00004 -0.00071 -0.00067 1.46210 D30 -2.69108 -0.00004 0.00061 -0.00055 0.00006 -2.69102 D31 -0.60187 0.00000 0.00071 -0.00086 -0.00016 -0.60203 D32 -2.72699 -0.00005 0.00038 -0.00072 -0.00033 -2.72733 D33 -0.59766 0.00000 0.00096 -0.00056 0.00040 -0.59726 D34 1.49155 0.00003 0.00105 -0.00087 0.00018 1.49173 D35 0.87423 0.00003 0.00025 0.00130 0.00155 0.87578 D36 3.01974 0.00015 0.00110 0.00201 0.00310 3.02284 D37 -1.16185 0.00009 0.00069 0.00212 0.00282 -1.15904 D38 -1.23015 -0.00001 -0.00024 0.00151 0.00127 -1.22888 D39 0.91536 0.00011 0.00061 0.00221 0.00283 0.91819 D40 3.01695 0.00005 0.00021 0.00233 0.00254 3.01949 D41 2.96171 -0.00001 -0.00014 0.00133 0.00119 2.96291 D42 -1.17596 0.00011 0.00071 0.00204 0.00275 -1.17321 D43 0.92563 0.00005 0.00031 0.00215 0.00246 0.92809 D44 -0.67224 0.00009 0.00064 0.00013 0.00077 -0.67147 D45 -2.92528 0.00005 0.00049 0.00056 0.00105 -2.92423 D46 1.34205 0.00002 0.00070 -0.00016 0.00054 1.34259 D47 1.33961 0.00012 0.00102 -0.00025 0.00077 1.34038 D48 -0.91343 0.00008 0.00087 0.00018 0.00105 -0.91238 D49 -2.92928 0.00005 0.00108 -0.00054 0.00054 -2.92874 D50 -2.81692 0.00007 0.00063 0.00021 0.00084 -2.81608 D51 1.21322 0.00003 0.00047 0.00065 0.00112 1.21435 D52 -0.80263 0.00000 0.00068 -0.00007 0.00061 -0.80202 D53 3.08144 0.00000 0.00137 -0.00001 0.00136 3.08281 D54 -1.13417 -0.00001 0.00133 -0.00006 0.00126 -1.13290 D55 0.97898 0.00000 0.00139 -0.00011 0.00128 0.98026 D56 1.14801 0.00002 0.00136 -0.00013 0.00123 1.14923 D57 -3.06760 0.00002 0.00132 -0.00019 0.00113 -3.06647 D58 -0.95445 0.00002 0.00138 -0.00024 0.00114 -0.95331 D59 -0.99201 0.00001 0.00170 -0.00034 0.00136 -0.99065 D60 1.07557 0.00000 0.00165 -0.00039 0.00126 1.07683 D61 -3.09447 0.00000 0.00172 -0.00044 0.00128 -3.09319 D62 -0.79853 0.00005 -0.00034 -0.00060 -0.00094 -0.79947 D63 1.29777 0.00005 -0.00023 -0.00056 -0.00079 1.29698 D64 -2.91451 0.00008 -0.00023 -0.00034 -0.00058 -2.91508 D65 1.04920 -0.00003 -0.00092 -0.00164 -0.00256 1.04664 D66 -3.13768 -0.00003 -0.00081 -0.00160 -0.00241 -3.14009 D67 -1.06678 0.00000 -0.00081 -0.00138 -0.00219 -1.06897 D68 -3.05240 -0.00007 -0.00138 -0.00095 -0.00233 -3.05474 D69 -0.95610 -0.00007 -0.00127 -0.00091 -0.00218 -0.95828 D70 1.11480 -0.00005 -0.00128 -0.00069 -0.00197 1.11284 D71 -2.12042 0.00008 0.00086 -0.00088 -0.00003 -2.12045 D72 1.17012 0.00009 0.00059 -0.00053 0.00006 1.17019 D73 0.11662 0.00006 0.00081 -0.00104 -0.00024 0.11638 D74 -2.87603 0.00008 0.00054 -0.00069 -0.00015 -2.87618 D75 2.12500 0.00001 0.00070 -0.00108 -0.00039 2.12461 D76 -0.86765 0.00003 0.00044 -0.00073 -0.00030 -0.86794 D77 1.68129 0.00014 0.00112 -0.00119 -0.00007 1.68122 D78 -2.47620 0.00005 0.00085 -0.00067 0.00018 -2.47602 D79 -0.43580 0.00005 0.00120 -0.00106 0.00014 -0.43566 D80 -1.33768 0.00011 0.00164 -0.00262 -0.00098 -1.33866 D81 0.78801 0.00002 0.00138 -0.00210 -0.00072 0.78729 D82 2.82842 0.00002 0.00172 -0.00249 -0.00077 2.82765 D83 -2.63368 -0.00003 0.00051 0.00336 0.00387 -2.62981 D84 -0.26427 -0.00003 -0.00013 0.00345 0.00332 -0.26095 D85 1.71058 -0.00004 0.00054 0.00279 0.00333 1.71390 D86 1.49630 0.00005 0.00090 0.00316 0.00406 1.50035 D87 -2.41748 0.00005 0.00026 0.00325 0.00350 -2.41397 D88 -0.44263 0.00004 0.00093 0.00259 0.00351 -0.43912 D89 -0.49547 0.00000 0.00066 0.00272 0.00337 -0.49210 D90 1.87394 0.00001 0.00001 0.00281 0.00282 1.87676 D91 -2.43440 0.00000 0.00069 0.00215 0.00283 -2.43157 D92 2.29425 0.00008 -0.00029 0.00243 0.00214 2.29640 D93 -1.86974 0.00008 -0.00039 0.00239 0.00201 -1.86773 D94 0.11314 0.00021 0.00042 0.00307 0.00349 0.11663 D95 -0.99572 0.00006 -0.00002 0.00203 0.00201 -0.99371 D96 1.12348 0.00006 -0.00012 0.00199 0.00188 1.12536 D97 3.10636 0.00019 0.00069 0.00267 0.00336 3.10971 D98 3.09997 0.00006 0.00201 -0.00071 0.00130 3.10127 D99 0.93001 0.00004 0.00194 -0.00149 0.00044 0.93045 D100 -1.12380 0.00007 0.00247 -0.00198 0.00048 -1.12331 D101 0.73006 0.00006 0.00234 -0.00021 0.00213 0.73219 D102 -1.43990 0.00003 0.00226 -0.00099 0.00127 -1.43863 D103 2.78948 0.00007 0.00279 -0.00148 0.00131 2.79079 D104 -1.19683 0.00002 0.00177 0.00060 0.00236 -1.19447 D105 2.91639 -0.00001 0.00169 -0.00018 0.00151 2.91790 D106 0.86259 0.00003 0.00222 -0.00067 0.00155 0.86413 D107 -0.88949 -0.00010 -0.00117 -0.00263 -0.00380 -0.89329 D108 -2.94283 -0.00012 -0.00133 -0.00298 -0.00431 -2.94714 D109 1.34020 -0.00020 -0.00170 -0.00337 -0.00507 1.33513 D110 1.43174 -0.00001 -0.00165 -0.00177 -0.00342 1.42832 D111 -0.62160 -0.00003 -0.00182 -0.00211 -0.00393 -0.62553 D112 -2.62175 -0.00010 -0.00219 -0.00251 -0.00469 -2.62645 D113 -2.91502 -0.00002 -0.00136 -0.00268 -0.00404 -2.91906 D114 1.31483 -0.00003 -0.00152 -0.00303 -0.00455 1.31028 D115 -0.68532 -0.00011 -0.00189 -0.00342 -0.00531 -0.69064 D116 -0.96265 -0.00003 -0.00141 0.00218 0.00077 -0.96187 D117 1.13007 -0.00004 -0.00175 0.00207 0.00032 1.13039 D118 -3.12872 -0.00002 -0.00131 0.00127 -0.00004 -3.12877 D119 1.26719 -0.00006 -0.00152 0.00287 0.00135 1.26854 D120 -2.92327 -0.00007 -0.00187 0.00276 0.00090 -2.92238 D121 -0.89888 -0.00005 -0.00143 0.00197 0.00054 -0.89835 D122 -3.00617 0.00001 -0.00123 0.00246 0.00123 -3.00494 D123 -0.91345 0.00000 -0.00157 0.00235 0.00078 -0.91267 D124 1.11094 0.00002 -0.00113 0.00155 0.00042 1.11136 D125 -2.17559 0.00008 0.00049 -0.00156 -0.00106 -2.17665 D126 1.90922 0.00004 0.00067 -0.00196 -0.00129 1.90793 D127 -0.11989 -0.00002 -0.00015 -0.00079 -0.00095 -0.12083 D128 2.66432 -0.00005 -0.00029 0.00197 0.00167 2.66600 D129 -1.51876 -0.00002 -0.00041 0.00135 0.00094 -1.51782 D130 0.51581 0.00004 0.00014 0.00130 0.00144 0.51726 D131 1.08829 -0.00004 -0.00012 -0.00181 -0.00192 1.08637 D132 -1.04415 -0.00002 0.00004 -0.00203 -0.00199 -1.04614 D133 -3.10864 -0.00002 0.00007 -0.00200 -0.00193 -3.11057 D134 -0.99483 -0.00004 -0.00009 -0.00145 -0.00154 -0.99637 D135 -3.12727 -0.00001 0.00006 -0.00167 -0.00160 -3.12887 D136 1.09142 -0.00002 0.00010 -0.00164 -0.00154 1.08988 D137 -3.05072 -0.00002 0.00014 -0.00127 -0.00113 -3.05185 D138 1.10002 0.00001 0.00029 -0.00149 -0.00120 1.09882 D139 -0.96447 0.00000 0.00032 -0.00146 -0.00113 -0.96561 D140 -0.99932 0.00004 0.00060 -0.00011 0.00049 -0.99883 D141 1.09747 0.00005 0.00063 -0.00029 0.00034 1.09781 D142 3.11951 0.00000 0.00035 -0.00019 0.00017 3.11968 D143 1.13038 0.00001 0.00042 0.00007 0.00049 1.13087 D144 -3.05601 0.00001 0.00045 -0.00010 0.00034 -3.05567 D145 -1.03397 -0.00003 0.00017 0.00000 0.00017 -1.03380 D146 -3.08806 0.00002 0.00045 -0.00004 0.00041 -3.08766 D147 -0.99127 0.00002 0.00047 -0.00022 0.00025 -0.99101 D148 1.03077 -0.00002 0.00020 -0.00012 0.00008 1.03085 D149 -1.36883 0.00001 0.00072 0.00239 0.00311 -1.36572 D150 0.76530 0.00002 0.00033 0.00237 0.00269 0.76800 D151 2.81439 -0.00002 0.00030 0.00239 0.00269 2.81708 D152 2.80730 0.00003 0.00101 0.00242 0.00343 2.81073 D153 -1.34175 0.00004 0.00061 0.00240 0.00301 -1.33874 D154 0.70734 0.00000 0.00059 0.00242 0.00301 0.71034 D155 0.82072 0.00001 0.00079 0.00238 0.00317 0.82389 D156 2.95485 0.00002 0.00040 0.00236 0.00276 2.95761 D157 -1.27925 -0.00002 0.00037 0.00238 0.00275 -1.27650 D158 -1.06197 0.00000 0.00051 0.00626 0.00677 -1.05521 D159 1.06459 -0.00002 0.00048 0.00597 0.00645 1.07104 D160 -3.12035 -0.00005 0.00024 0.00614 0.00638 -3.11397 D161 3.00533 0.00008 0.00135 0.00689 0.00824 3.01357 D162 -1.15129 0.00006 0.00132 0.00660 0.00793 -1.14337 D163 0.94696 0.00003 0.00108 0.00677 0.00785 0.95481 D164 0.92657 0.00007 0.00131 0.00693 0.00823 0.93480 D165 3.05313 0.00005 0.00128 0.00664 0.00792 3.06105 D166 -1.13181 0.00002 0.00104 0.00681 0.00785 -1.12396 D167 -0.43190 -0.00001 0.00013 -0.00011 0.00002 -0.43188 D168 1.67997 0.00002 0.00036 -0.00004 0.00032 1.68030 D169 -2.54328 0.00004 0.00022 0.00038 0.00060 -2.54268 D170 0.84277 0.00003 -0.00011 0.00104 0.00093 0.84370 D171 2.89087 0.00000 -0.00013 0.00058 0.00045 2.89132 D172 -1.26226 -0.00001 0.00024 0.00025 0.00049 -1.26177 D173 -1.26012 0.00003 -0.00005 0.00091 0.00086 -1.25926 D174 0.78799 0.00000 -0.00008 0.00045 0.00037 0.78836 D175 2.91804 -0.00001 0.00029 0.00013 0.00042 2.91846 D176 2.91045 0.00003 -0.00031 0.00103 0.00072 2.91117 D177 -1.32463 -0.00001 -0.00033 0.00057 0.00024 -1.32440 D178 0.80542 -0.00001 0.00004 0.00024 0.00028 0.80570 D179 -0.83726 -0.00006 -0.00004 -0.00160 -0.00164 -0.83890 D180 -2.93447 -0.00001 -0.00004 -0.00111 -0.00115 -2.93562 D181 1.27923 0.00000 0.00000 -0.00128 -0.00128 1.27795 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.016561 0.001800 NO RMS Displacement 0.004233 0.001200 NO Predicted change in Energy=-7.780752D-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 -2.157564 -1.112126 0.594834 2 6 0 -1.825366 -1.834104 -0.704310 3 6 0 -2.717839 -1.120316 -1.766776 4 6 0 -3.354055 0.054328 -0.983406 5 6 0 -3.575422 -0.570474 0.441934 6 6 0 -2.425095 1.317725 -0.981421 7 6 0 -1.296302 -0.699409 1.535115 8 6 0 0.199500 -0.767702 1.445819 9 6 0 -0.907445 1.074237 -0.847879 10 6 0 0.907467 0.559247 0.959472 11 6 0 2.246989 0.220854 0.208616 12 6 0 2.935477 1.490492 -0.329802 13 6 0 2.013976 2.315963 -1.224592 14 6 0 0.819303 2.786073 -0.402297 15 6 0 -0.027185 1.655842 0.283334 16 6 0 -0.820705 2.386191 1.387178 17 6 0 -4.054046 0.424876 1.504070 18 6 0 -4.635634 -1.698781 0.383904 19 8 0 -0.335996 0.511366 -1.773683 20 16 0 2.073871 -1.022148 -1.208930 21 6 0 3.320497 -2.250182 -0.634804 22 6 0 4.336573 -1.554317 0.260785 23 16 0 3.385170 -0.569083 1.470673 24 1 0 -0.767540 -1.775700 -0.957519 25 1 0 -2.080557 -2.897250 -0.616873 26 1 0 -3.498275 -1.783592 -2.147803 27 1 0 -2.130672 -0.772989 -2.616030 28 1 0 -4.312507 0.368554 -1.414357 29 1 0 -2.785161 2.042401 -0.251877 30 1 0 -2.529878 1.778279 -1.970372 31 1 0 -1.698878 -0.169846 2.394623 32 1 0 0.626085 -1.028337 2.418249 33 1 0 0.489490 -1.563232 0.757959 34 1 0 1.258682 1.084637 1.857752 35 1 0 3.233276 2.102861 0.531715 36 1 0 3.852231 1.207268 -0.853648 37 1 0 1.687824 1.730060 -2.087463 38 1 0 2.557598 3.188203 -1.606503 39 1 0 1.190825 3.440132 0.397046 40 1 0 0.143176 3.403142 -1.007100 41 1 0 -1.375637 3.232759 0.970347 42 1 0 -1.523370 1.744316 1.908548 43 1 0 -0.126512 2.790191 2.130550 44 1 0 -5.057918 0.783116 1.251569 45 1 0 -4.114319 -0.057432 2.485579 46 1 0 -3.410534 1.297440 1.606223 47 1 0 -4.363530 -2.520008 -0.280918 48 1 0 -4.778518 -2.121355 1.383692 49 1 0 -5.599161 -1.299957 0.046988 50 1 0 2.817699 -3.052633 -0.088136 51 1 0 3.796626 -2.672879 -1.525193 52 1 0 4.941300 -2.271644 0.823401 53 1 0 5.002720 -0.908242 -0.317539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4295295 0.1746914 0.1605497 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.6729245118 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.5909269866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001050 0.000207 0.000038 Ang= 0.12 deg. 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. Inv3: Mode=1 IEnd= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 2900 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2925 2292. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -1651.88236194 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000023255 -0.000007626 0.000116893 2 6 0.000011422 0.000031543 -0.000033401 3 6 -0.000003582 -0.000023786 -0.000016028 4 6 0.000020779 0.000014245 -0.000003970 5 6 -0.000011012 0.000056467 -0.000040197 6 6 -0.000042087 -0.000002773 0.000036646 7 6 0.000022503 -0.000088693 0.000086772 8 6 0.000089675 0.000043487 -0.000140920 9 6 -0.000083293 0.000057557 -0.000039991 10 6 -0.000023558 -0.000077832 -0.000051142 11 6 0.000066351 0.000030964 0.000058468 12 6 -0.000095812 -0.000001739 -0.000052292 13 6 0.000047733 -0.000003010 0.000013313 14 6 0.000008889 -0.000019418 0.000033264 15 6 0.000004625 -0.000022829 0.000029260 16 6 -0.000014475 0.000024189 -0.000022573 17 6 0.000035083 0.000002025 -0.000051368 18 6 0.000017786 -0.000015990 0.000034619 19 8 0.000108074 -0.000020579 -0.000012902 20 16 -0.000119150 -0.000035619 -0.000009816 21 6 0.000051327 0.000023400 0.000020018 22 6 -0.000056600 -0.000003935 0.000035685 23 16 -0.000079310 -0.000095494 0.000067447 24 1 0.000019275 -0.000011559 -0.000001023 25 1 -0.000024561 0.000016804 -0.000022424 26 1 -0.000000279 -0.000010780 0.000000173 27 1 -0.000018618 0.000005133 0.000021242 28 1 0.000002376 -0.000012796 0.000017734 29 1 -0.000027421 -0.000001097 0.000024993 30 1 -0.000024316 0.000004843 0.000002326 31 1 -0.000003613 -0.000009232 0.000047198 32 1 -0.000014371 0.000035486 0.000001654 33 1 0.000064763 0.000011145 -0.000020924 34 1 0.000038336 0.000017281 0.000025431 35 1 -0.000012372 -0.000003314 -0.000029111 36 1 -0.000018982 -0.000012508 -0.000025461 37 1 0.000020604 0.000008897 0.000004593 38 1 0.000015422 0.000013174 0.000001392 39 1 -0.000002045 0.000007969 -0.000001228 40 1 -0.000006922 0.000000970 -0.000019758 41 1 0.000023855 0.000039098 -0.000008674 42 1 -0.000023646 -0.000037933 -0.000016036 43 1 0.000003960 0.000002993 0.000020665 44 1 0.000003621 0.000009985 -0.000006143 45 1 0.000017465 0.000009620 0.000001571 46 1 0.000027159 0.000064646 -0.000071199 47 1 -0.000047181 0.000005110 0.000023556 48 1 -0.000001824 0.000002835 -0.000008161 49 1 -0.000003155 0.000005274 0.000000426 50 1 -0.000008630 -0.000017889 -0.000020406 51 1 0.000001313 -0.000014465 -0.000005063 52 1 0.000016343 -0.000002116 -0.000006965 53 1 0.000004821 0.000007871 0.000011836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140920 RMS 0.000037331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251677 RMS 0.000042572 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 DE= -2.42D-06 DEPred=-7.78D-06 R= 3.10D-01 Trust test= 3.10D-01 RLast= 3.48D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00231 0.00259 0.00281 0.00335 0.00384 Eigenvalues --- 0.00449 0.00604 0.00736 0.00812 0.00912 Eigenvalues --- 0.01107 0.01367 0.01690 0.01722 0.01992 Eigenvalues --- 0.02166 0.02492 0.02899 0.03085 0.03270 Eigenvalues --- 0.03673 0.03861 0.04008 0.04129 0.04189 Eigenvalues --- 0.04286 0.04377 0.04518 0.04595 0.04791 Eigenvalues --- 0.04841 0.04884 0.04947 0.05061 0.05149 Eigenvalues --- 0.05180 0.05190 0.05230 0.05461 0.05567 Eigenvalues --- 0.05590 0.05602 0.05672 0.05786 0.05811 Eigenvalues --- 0.05885 0.05967 0.06307 0.06435 0.06634 Eigenvalues --- 0.06869 0.07002 0.07461 0.07716 0.07812 Eigenvalues --- 0.08080 0.08144 0.08246 0.08451 0.08815 Eigenvalues --- 0.08880 0.09307 0.09373 0.09617 0.09868 Eigenvalues --- 0.10000 0.10120 0.10309 0.10589 0.10841 Eigenvalues --- 0.11111 0.11148 0.11334 0.12023 0.12603 Eigenvalues --- 0.13523 0.13886 0.15739 0.15888 0.15959 Eigenvalues --- 0.15981 0.15994 0.16000 0.16000 0.16002 Eigenvalues --- 0.16087 0.16158 0.16290 0.16467 0.17600 Eigenvalues --- 0.18962 0.19860 0.20120 0.20366 0.20866 Eigenvalues --- 0.21531 0.21998 0.22302 0.23964 0.24281 Eigenvalues --- 0.24865 0.25029 0.25496 0.25680 0.26043 Eigenvalues --- 0.26421 0.26942 0.27270 0.27552 0.27664 Eigenvalues --- 0.27958 0.28601 0.28781 0.28870 0.29278 Eigenvalues --- 0.29599 0.30001 0.30692 0.31852 0.32428 Eigenvalues --- 0.33271 0.33598 0.33712 0.33759 0.33785 Eigenvalues --- 0.33822 0.33857 0.33914 0.33962 0.33982 Eigenvalues --- 0.34016 0.34028 0.34056 0.34074 0.34076 Eigenvalues --- 0.34110 0.34130 0.34153 0.34211 0.34231 Eigenvalues --- 0.34337 0.34343 0.34411 0.34435 0.34569 Eigenvalues --- 0.34758 0.34938 0.35225 0.35519 0.36203 Eigenvalues --- 0.41733 0.54154 0.88063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.59604289D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55128 0.33920 0.10082 0.00897 -0.00027 Iteration 1 RMS(Cart)= 0.00192424 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 -0.00001 -0.00008 0.00001 -0.00007 2.87789 R2 2.88274 -0.00004 -0.00014 0.00019 0.00005 2.88279 R3 2.53268 -0.00010 -0.00004 -0.00005 -0.00009 2.53259 R4 2.94872 0.00003 -0.00008 -0.00001 -0.00009 2.94864 R5 2.05843 0.00001 0.00011 -0.00009 0.00002 2.05845 R6 2.07272 -0.00003 -0.00007 0.00003 -0.00003 2.07268 R7 2.92647 0.00002 -0.00019 0.00018 -0.00002 2.92645 R8 2.06508 0.00001 0.00003 -0.00001 0.00002 2.06510 R9 2.05853 -0.00003 -0.00005 0.00003 -0.00002 2.05851 R10 2.97052 -0.00001 -0.00016 0.00009 -0.00006 2.97046 R11 2.96340 0.00000 -0.00004 0.00003 -0.00001 2.96339 R12 2.07275 0.00000 0.00006 -0.00008 -0.00001 2.07274 R13 2.89562 -0.00002 -0.00004 0.00004 -0.00001 2.89562 R14 2.92785 0.00005 0.00006 0.00001 0.00007 2.92792 R15 2.91556 0.00001 0.00027 -0.00022 0.00005 2.91561 R16 2.05888 0.00002 -0.00008 0.00014 0.00006 2.05894 R17 2.07105 0.00000 -0.00003 0.00004 0.00001 2.07106 R18 2.83463 -0.00001 -0.00019 0.00015 -0.00004 2.83459 R19 2.05386 0.00000 0.00009 -0.00010 -0.00001 2.05385 R20 2.98705 -0.00012 -0.00062 0.00051 -0.00011 2.98694 R21 2.06623 0.00003 0.00008 -0.00003 0.00005 2.06628 R22 2.06155 0.00004 0.00009 -0.00002 0.00007 2.06162 R23 2.92314 -0.00003 -0.00007 0.00003 -0.00004 2.92310 R24 2.31481 0.00011 0.00003 0.00006 0.00009 2.31490 R25 2.97151 -0.00025 -0.00072 0.00019 -0.00053 2.97098 R26 3.00773 -0.00005 0.00005 -0.00003 0.00002 3.00775 R27 2.07551 0.00001 0.00002 0.00000 0.00001 2.07553 R28 2.91281 0.00007 -0.00003 0.00008 0.00005 2.91286 R29 3.57776 -0.00004 -0.00027 0.00025 -0.00002 3.57773 R30 3.54153 -0.00006 0.00029 -0.00067 -0.00038 3.54115 R31 2.88529 -0.00006 -0.00010 -0.00004 -0.00013 2.88516 R32 2.07517 0.00001 0.00003 -0.00002 0.00001 2.07518 R33 2.06583 -0.00001 -0.00004 0.00003 -0.00001 2.06582 R34 2.88108 0.00004 0.00019 -0.00012 0.00007 2.88115 R35 2.06509 0.00000 0.00002 -0.00004 -0.00002 2.06507 R36 2.07197 0.00000 0.00001 -0.00001 0.00000 2.07198 R37 2.96636 0.00000 -0.00002 0.00023 0.00021 2.96657 R38 2.07420 0.00001 0.00003 -0.00001 0.00001 2.07422 R39 2.07329 0.00002 0.00000 0.00004 0.00004 2.07332 R40 2.91628 0.00002 -0.00007 0.00009 0.00002 2.91630 R41 2.06869 -0.00002 -0.00002 0.00000 -0.00002 2.06867 R42 2.05065 0.00000 0.00006 -0.00010 -0.00005 2.05060 R43 2.06813 0.00000 0.00001 0.00000 0.00000 2.06813 R44 2.06996 -0.00001 -0.00005 0.00006 0.00001 2.06997 R45 2.06976 0.00000 0.00004 -0.00005 -0.00001 2.06975 R46 2.05790 0.00010 0.00007 0.00001 0.00008 2.05798 R47 2.06183 -0.00003 0.00000 -0.00002 -0.00002 2.06181 R48 2.06885 -0.00001 -0.00002 0.00001 -0.00001 2.06884 R49 2.07092 0.00000 0.00003 -0.00004 -0.00001 2.07091 R50 3.48026 0.00004 -0.00031 0.00054 0.00024 3.48050 R51 2.87755 0.00000 0.00004 -0.00005 -0.00001 2.87754 R52 2.06628 -0.00002 -0.00005 0.00002 -0.00002 2.06625 R53 2.06851 0.00000 0.00003 -0.00004 -0.00001 2.06850 R54 3.45344 -0.00004 0.00004 -0.00015 -0.00012 3.45332 R55 2.06732 0.00001 -0.00004 0.00005 0.00001 2.06734 R56 2.06631 -0.00001 -0.00005 0.00004 -0.00001 2.06630 A1 1.86039 0.00002 0.00016 0.00022 0.00038 1.86077 A2 2.21967 0.00012 -0.00005 0.00005 0.00000 2.21967 A3 2.16308 -0.00015 -0.00035 -0.00017 -0.00052 2.16257 A4 1.81236 0.00000 0.00016 -0.00008 0.00008 1.81243 A5 1.96569 0.00002 0.00024 -0.00012 0.00012 1.96581 A6 1.91851 -0.00002 -0.00046 0.00033 -0.00013 1.91838 A7 1.95264 0.00000 0.00010 -0.00003 0.00006 1.95270 A8 1.94400 0.00000 -0.00009 -0.00005 -0.00014 1.94386 A9 1.87176 0.00000 0.00004 -0.00004 0.00000 1.87177 A10 1.81060 0.00000 -0.00001 0.00012 0.00011 1.81071 A11 1.94790 0.00000 0.00020 -0.00030 -0.00011 1.94780 A12 1.94808 0.00000 -0.00009 0.00007 -0.00002 1.94805 A13 1.92129 0.00001 0.00015 -0.00011 0.00004 1.92132 A14 1.95408 0.00000 -0.00022 0.00021 0.00000 1.95407 A15 1.88246 0.00000 -0.00002 0.00001 -0.00001 1.88245 A16 1.78753 -0.00001 0.00011 0.00026 0.00037 1.78790 A17 1.94805 0.00008 0.00005 0.00020 0.00025 1.94830 A18 1.95793 -0.00001 -0.00005 -0.00010 -0.00015 1.95778 A19 1.98504 -0.00006 -0.00023 0.00003 -0.00020 1.98485 A20 1.92524 0.00003 -0.00008 -0.00010 -0.00018 1.92507 A21 1.86224 -0.00003 0.00018 -0.00027 -0.00010 1.86214 A22 1.67209 0.00004 0.00031 -0.00009 0.00022 1.67231 A23 2.03923 -0.00003 -0.00034 0.00015 -0.00019 2.03904 A24 1.96188 -0.00003 0.00022 -0.00008 0.00014 1.96203 A25 1.99799 -0.00006 -0.00030 -0.00021 -0.00051 1.99749 A26 1.93036 0.00001 -0.00010 0.00029 0.00019 1.93055 A27 1.86009 0.00006 0.00020 -0.00005 0.00015 1.86023 A28 2.04393 0.00005 0.00017 -0.00017 0.00000 2.04393 A29 1.91872 -0.00004 -0.00007 -0.00011 -0.00018 1.91853 A30 1.85540 -0.00001 -0.00033 0.00045 0.00012 1.85552 A31 1.95206 -0.00003 0.00013 -0.00011 0.00002 1.95208 A32 1.81159 0.00003 0.00021 -0.00012 0.00009 1.81168 A33 1.86829 0.00000 -0.00016 0.00013 -0.00003 1.86826 A34 2.19571 0.00013 -0.00025 0.00055 0.00030 2.19601 A35 2.05651 -0.00008 0.00001 -0.00019 -0.00017 2.05633 A36 2.02486 -0.00005 0.00019 -0.00039 -0.00020 2.02466 A37 2.01166 -0.00004 -0.00004 0.00024 0.00020 2.01187 A38 1.92512 0.00000 0.00006 -0.00034 -0.00028 1.92484 A39 1.91326 0.00006 0.00042 -0.00008 0.00034 1.91360 A40 1.87445 0.00000 -0.00031 0.00017 -0.00014 1.87431 A41 1.87456 -0.00002 -0.00008 -0.00007 -0.00015 1.87440 A42 1.85796 0.00000 -0.00008 0.00009 0.00001 1.85797 A43 2.16969 -0.00013 -0.00002 -0.00004 -0.00006 2.16963 A44 2.05555 0.00012 0.00014 -0.00009 0.00005 2.05560 A45 2.04880 0.00002 -0.00014 0.00019 0.00005 2.04885 A46 1.92602 -0.00017 -0.00078 0.00000 -0.00077 1.92525 A47 2.03317 0.00011 0.00068 0.00024 0.00092 2.03409 A48 1.86832 -0.00001 -0.00051 0.00033 -0.00018 1.86814 A49 2.03271 0.00006 0.00030 -0.00012 0.00018 2.03290 A50 1.79371 0.00001 0.00021 -0.00060 -0.00038 1.79333 A51 1.77792 0.00000 0.00003 0.00008 0.00011 1.77803 A52 1.94984 -0.00001 0.00004 -0.00033 -0.00029 1.94956 A53 2.00525 -0.00002 -0.00022 -0.00012 -0.00034 2.00491 A54 1.86137 -0.00013 -0.00032 -0.00047 -0.00079 1.86058 A55 1.89663 0.00002 -0.00018 0.00060 0.00042 1.89705 A56 1.88720 0.00012 0.00065 0.00028 0.00092 1.88812 A57 1.85773 0.00002 0.00009 0.00006 0.00015 1.85788 A58 1.96108 0.00000 -0.00060 0.00025 -0.00034 1.96074 A59 1.88223 0.00002 0.00038 -0.00013 0.00025 1.88248 A60 1.90557 0.00002 0.00023 -0.00003 0.00020 1.90577 A61 1.89859 -0.00002 0.00019 -0.00021 -0.00002 1.89857 A62 1.94483 -0.00002 -0.00020 0.00005 -0.00014 1.94469 A63 1.86815 0.00000 0.00004 0.00004 0.00009 1.86824 A64 1.90028 -0.00003 -0.00008 0.00008 0.00000 1.90028 A65 1.93158 0.00000 -0.00003 -0.00013 -0.00016 1.93141 A66 1.91238 -0.00001 0.00004 -0.00009 -0.00005 1.91234 A67 1.93620 0.00003 -0.00002 0.00017 0.00016 1.93635 A68 1.90824 0.00001 0.00014 -0.00011 0.00003 1.90827 A69 1.87492 0.00000 -0.00005 0.00007 0.00003 1.87495 A70 2.02208 -0.00002 0.00015 0.00022 0.00037 2.02245 A71 1.88735 0.00000 -0.00003 -0.00019 -0.00022 1.88713 A72 1.93800 0.00001 0.00001 -0.00001 0.00000 1.93800 A73 1.86867 0.00000 -0.00002 -0.00022 -0.00024 1.86843 A74 1.88959 0.00001 -0.00009 0.00026 0.00016 1.88975 A75 1.84928 -0.00001 -0.00002 -0.00010 -0.00012 1.84916 A76 1.96686 -0.00003 0.00019 -0.00005 0.00014 1.96699 A77 1.83193 0.00003 -0.00015 0.00046 0.00031 1.83224 A78 1.99151 -0.00001 0.00010 -0.00016 -0.00006 1.99145 A79 1.94438 -0.00002 0.00007 -0.00024 -0.00017 1.94421 A80 1.90092 0.00003 -0.00006 0.00004 -0.00002 1.90090 A81 1.82239 0.00000 -0.00018 -0.00005 -0.00023 1.82216 A82 1.93295 -0.00001 0.00003 -0.00010 -0.00007 1.93288 A83 1.97869 0.00001 0.00010 -0.00012 -0.00002 1.97867 A84 1.91176 0.00001 -0.00003 0.00012 0.00009 1.91186 A85 1.88823 0.00000 0.00003 -0.00006 -0.00003 1.88820 A86 1.86995 -0.00001 -0.00004 0.00001 -0.00003 1.86992 A87 1.87836 0.00001 -0.00010 0.00016 0.00006 1.87842 A88 1.91657 0.00001 -0.00012 0.00020 0.00008 1.91665 A89 1.93084 -0.00001 0.00004 -0.00009 -0.00005 1.93078 A90 1.98332 -0.00003 0.00001 -0.00004 -0.00003 1.98329 A91 1.87565 0.00001 0.00006 -0.00001 0.00005 1.87570 A92 1.87668 0.00001 -0.00001 -0.00004 -0.00005 1.87663 A93 1.87685 0.00001 0.00002 -0.00002 0.00000 1.87685 A94 1.98264 0.00006 0.00021 -0.00008 0.00013 1.98277 A95 1.91367 -0.00002 -0.00014 0.00015 0.00000 1.91367 A96 1.92638 -0.00001 0.00008 -0.00013 -0.00005 1.92633 A97 1.87389 -0.00002 -0.00008 0.00006 -0.00003 1.87387 A98 1.88164 -0.00002 -0.00005 0.00002 -0.00003 1.88160 A99 1.88229 0.00000 -0.00002 -0.00001 -0.00003 1.88226 A100 1.71376 -0.00003 0.00014 -0.00023 -0.00009 1.71367 A101 1.90742 0.00002 0.00027 -0.00017 0.00010 1.90753 A102 1.91129 -0.00003 -0.00015 -0.00004 -0.00019 1.91110 A103 1.87376 0.00000 -0.00014 0.00020 0.00005 1.87381 A104 1.92641 -0.00001 -0.00011 0.00021 0.00010 1.92650 A105 1.94404 0.00002 0.00017 -0.00026 -0.00009 1.94395 A106 1.90001 0.00000 -0.00005 0.00006 0.00001 1.90003 A107 1.86332 -0.00001 0.00024 -0.00010 0.00013 1.86345 A108 1.95161 0.00000 0.00008 -0.00011 -0.00003 1.95158 A109 1.94492 0.00002 -0.00005 0.00012 0.00008 1.94500 A110 1.87633 0.00001 0.00006 -0.00008 -0.00002 1.87631 A111 1.92706 -0.00001 -0.00033 0.00032 -0.00001 1.92705 A112 1.89935 -0.00001 0.00000 -0.00014 -0.00014 1.89921 A113 1.66853 0.00000 0.00012 0.00000 0.00012 1.66865 D1 0.46774 -0.00004 -0.00097 0.00032 -0.00064 0.46710 D2 2.58359 -0.00003 -0.00062 0.00017 -0.00045 2.58313 D3 -1.61365 -0.00003 -0.00073 0.00026 -0.00046 -1.61411 D4 -2.37985 0.00002 -0.00004 -0.00003 -0.00007 -2.37992 D5 -0.26401 0.00003 0.00030 -0.00018 0.00012 -0.26388 D6 1.82194 0.00003 0.00020 -0.00008 0.00011 1.82205 D7 -0.82829 0.00003 0.00088 0.00010 0.00099 -0.82731 D8 -2.94379 0.00009 0.00119 0.00034 0.00153 -2.94226 D9 1.18088 0.00005 0.00100 0.00036 0.00136 1.18224 D10 2.03128 0.00003 0.00006 0.00048 0.00054 2.03182 D11 -0.08422 0.00009 0.00036 0.00072 0.00108 -0.08313 D12 -2.24273 0.00005 0.00017 0.00074 0.00091 -2.24182 D13 0.09286 0.00008 -0.00031 0.00157 0.00126 0.09412 D14 3.11075 0.00005 -0.00078 0.00133 0.00055 3.11130 D15 -2.70741 0.00012 0.00067 0.00110 0.00177 -2.70564 D16 0.31048 0.00009 0.00021 0.00085 0.00106 0.31154 D17 0.10956 0.00002 0.00061 -0.00056 0.00005 0.10961 D18 -1.95851 0.00001 0.00035 -0.00035 0.00000 -1.95851 D19 2.21670 0.00002 0.00030 -0.00020 0.00010 2.21679 D20 -2.01500 0.00000 0.00018 -0.00035 -0.00018 -2.01518 D21 2.20011 -0.00001 -0.00009 -0.00014 -0.00023 2.19989 D22 0.09214 -0.00001 -0.00014 0.00001 -0.00013 0.09201 D23 2.17345 0.00000 0.00012 -0.00025 -0.00013 2.17332 D24 0.10538 -0.00001 -0.00015 -0.00003 -0.00018 0.10520 D25 -2.00260 -0.00001 -0.00020 0.00012 -0.00008 -2.00268 D26 -0.62424 0.00002 -0.00008 0.00059 0.00051 -0.62373 D27 1.50582 -0.00002 -0.00026 0.00088 0.00062 1.50645 D28 -2.68837 -0.00001 -0.00003 0.00060 0.00057 -2.68780 D29 1.46210 0.00002 0.00022 0.00024 0.00046 1.46256 D30 -2.69102 -0.00002 0.00004 0.00054 0.00058 -2.69044 D31 -0.60203 -0.00001 0.00027 0.00026 0.00052 -0.60150 D32 -2.72733 0.00002 0.00015 0.00032 0.00047 -2.72686 D33 -0.59726 -0.00002 -0.00003 0.00062 0.00059 -0.59667 D34 1.49173 -0.00001 0.00020 0.00033 0.00054 1.49227 D35 0.87578 -0.00003 -0.00042 -0.00053 -0.00095 0.87483 D36 3.02284 -0.00007 -0.00075 -0.00049 -0.00125 3.02160 D37 -1.15904 -0.00002 -0.00078 -0.00049 -0.00127 -1.16030 D38 -1.22888 -0.00009 -0.00043 -0.00095 -0.00139 -1.23027 D39 0.91819 -0.00013 -0.00077 -0.00092 -0.00169 0.91650 D40 3.01949 -0.00008 -0.00079 -0.00091 -0.00171 3.01779 D41 2.96291 -0.00003 -0.00045 -0.00055 -0.00100 2.96190 D42 -1.17321 -0.00007 -0.00079 -0.00052 -0.00130 -1.17452 D43 0.92809 -0.00002 -0.00081 -0.00051 -0.00132 0.92677 D44 -0.67147 -0.00005 0.00018 -0.00028 -0.00010 -0.67157 D45 -2.92423 -0.00002 -0.00009 0.00014 0.00005 -2.92418 D46 1.34259 0.00001 0.00031 -0.00020 0.00011 1.34270 D47 1.34038 -0.00005 0.00021 0.00021 0.00042 1.34080 D48 -0.91238 -0.00001 -0.00006 0.00062 0.00056 -0.91181 D49 -2.92874 0.00001 0.00034 0.00028 0.00062 -2.92812 D50 -2.81608 -0.00007 0.00010 -0.00009 0.00000 -2.81608 D51 1.21435 -0.00003 -0.00017 0.00032 0.00015 1.21450 D52 -0.80202 -0.00001 0.00022 -0.00002 0.00021 -0.80181 D53 3.08281 -0.00001 0.00007 0.00030 0.00036 3.08317 D54 -1.13290 0.00000 0.00009 0.00035 0.00044 -1.13246 D55 0.98026 -0.00001 0.00015 0.00023 0.00039 0.98065 D56 1.14923 0.00001 0.00011 0.00045 0.00056 1.14980 D57 -3.06647 0.00002 0.00013 0.00051 0.00065 -3.06583 D58 -0.95331 0.00001 0.00020 0.00039 0.00059 -0.95273 D59 -0.99065 -0.00001 0.00028 0.00026 0.00054 -0.99011 D60 1.07683 0.00000 0.00031 0.00031 0.00062 1.07745 D61 -3.09319 -0.00001 0.00037 0.00019 0.00056 -3.09263 D62 -0.79947 -0.00001 0.00016 -0.00062 -0.00046 -0.79993 D63 1.29698 -0.00001 0.00009 -0.00050 -0.00040 1.29658 D64 -2.91508 -0.00002 0.00003 -0.00049 -0.00047 -2.91555 D65 1.04664 0.00002 0.00059 -0.00061 -0.00002 1.04662 D66 -3.14009 0.00003 0.00052 -0.00048 0.00003 -3.14006 D67 -1.06897 0.00001 0.00045 -0.00048 -0.00003 -1.06900 D68 -3.05474 0.00000 0.00029 -0.00071 -0.00043 -3.05516 D69 -0.95828 0.00000 0.00022 -0.00059 -0.00037 -0.95866 D70 1.11284 -0.00001 0.00015 -0.00059 -0.00044 1.11240 D71 -2.12045 0.00004 0.00010 0.00052 0.00062 -2.11982 D72 1.17019 0.00000 0.00018 0.00007 0.00025 1.17043 D73 0.11638 0.00000 0.00028 0.00010 0.00038 0.11676 D74 -2.87618 -0.00004 0.00036 -0.00035 0.00000 -2.87617 D75 2.12461 0.00000 0.00027 0.00013 0.00041 2.12502 D76 -0.86794 -0.00003 0.00035 -0.00032 0.00003 -0.86791 D77 1.68122 -0.00001 0.00055 -0.00142 -0.00087 1.68035 D78 -2.47602 -0.00004 0.00016 -0.00129 -0.00113 -2.47715 D79 -0.43566 0.00000 0.00036 -0.00143 -0.00108 -0.43673 D80 -1.33866 0.00003 0.00102 -0.00119 -0.00017 -1.33883 D81 0.78729 0.00000 0.00063 -0.00106 -0.00043 0.78686 D82 2.82765 0.00003 0.00083 -0.00120 -0.00037 2.82728 D83 -2.62981 -0.00005 -0.00183 0.00091 -0.00092 -2.63074 D84 -0.26095 -0.00003 -0.00151 0.00098 -0.00053 -0.26149 D85 1.71390 0.00002 -0.00145 0.00143 -0.00002 1.71389 D86 1.50035 -0.00003 -0.00165 0.00106 -0.00059 1.49976 D87 -2.41397 0.00000 -0.00133 0.00113 -0.00020 -2.41418 D88 -0.43912 0.00005 -0.00127 0.00158 0.00031 -0.43880 D89 -0.49210 -0.00002 -0.00137 0.00091 -0.00046 -0.49256 D90 1.87676 0.00001 -0.00105 0.00098 -0.00007 1.87668 D91 -2.43157 0.00006 -0.00099 0.00143 0.00044 -2.43113 D92 2.29640 -0.00006 -0.00131 0.00020 -0.00111 2.29529 D93 -1.86773 -0.00008 -0.00122 0.00018 -0.00104 -1.86877 D94 0.11663 -0.00007 -0.00147 0.00032 -0.00115 0.11548 D95 -0.99371 -0.00002 -0.00137 0.00063 -0.00074 -0.99444 D96 1.12536 -0.00003 -0.00128 0.00061 -0.00067 1.12469 D97 3.10971 -0.00002 -0.00153 0.00075 -0.00078 3.10893 D98 3.10127 0.00006 0.00041 0.00133 0.00174 3.10301 D99 0.93045 0.00006 0.00079 0.00089 0.00167 0.93212 D100 -1.12331 0.00013 0.00102 0.00120 0.00222 -1.12110 D101 0.73219 0.00001 -0.00010 0.00109 0.00099 0.73318 D102 -1.43863 0.00001 0.00028 0.00064 0.00092 -1.43771 D103 2.79079 0.00008 0.00051 0.00096 0.00147 2.79226 D104 -1.19447 -0.00001 -0.00039 0.00141 0.00102 -1.19345 D105 2.91790 -0.00002 -0.00001 0.00096 0.00095 2.91885 D106 0.86413 0.00005 0.00022 0.00128 0.00150 0.86563 D107 -0.89329 0.00007 0.00141 -0.00082 0.00060 -0.89270 D108 -2.94714 0.00006 0.00143 -0.00121 0.00022 -2.94692 D109 1.33513 0.00006 0.00164 -0.00103 0.00061 1.33574 D110 1.42832 0.00000 0.00130 -0.00068 0.00062 1.42894 D111 -0.62553 -0.00001 0.00131 -0.00107 0.00025 -0.62528 D112 -2.62645 -0.00002 0.00152 -0.00089 0.00063 -2.62582 D113 -2.91906 0.00003 0.00169 -0.00139 0.00031 -2.91875 D114 1.31028 0.00002 0.00171 -0.00178 -0.00007 1.31021 D115 -0.69064 0.00001 0.00192 -0.00160 0.00032 -0.69032 D116 -0.96187 -0.00002 -0.00093 -0.00032 -0.00125 -0.96312 D117 1.13039 -0.00004 -0.00081 -0.00051 -0.00131 1.12908 D118 -3.12877 -0.00001 -0.00043 -0.00054 -0.00097 -3.12973 D119 1.26854 -0.00004 -0.00132 -0.00026 -0.00158 1.26697 D120 -2.92238 -0.00005 -0.00119 -0.00045 -0.00164 -2.92402 D121 -0.89835 -0.00003 -0.00082 -0.00048 -0.00130 -0.89965 D122 -3.00494 0.00006 -0.00097 0.00028 -0.00069 -3.00563 D123 -0.91267 0.00005 -0.00084 0.00009 -0.00076 -0.91343 D124 1.11136 0.00007 -0.00047 0.00006 -0.00041 1.11094 D125 -2.17665 0.00010 0.00061 0.00034 0.00095 -2.17570 D126 1.90793 0.00011 0.00086 0.00039 0.00124 1.90917 D127 -0.12083 -0.00006 0.00015 -0.00027 -0.00012 -0.12096 D128 2.66600 -0.00003 -0.00090 0.00007 -0.00083 2.66516 D129 -1.51782 -0.00004 -0.00068 -0.00043 -0.00111 -1.51893 D130 0.51726 0.00005 -0.00052 0.00044 -0.00008 0.51718 D131 1.08637 0.00001 0.00086 -0.00049 0.00037 1.08674 D132 -1.04614 0.00000 0.00096 -0.00068 0.00028 -1.04586 D133 -3.11057 0.00000 0.00101 -0.00063 0.00038 -3.11019 D134 -0.99637 0.00000 0.00064 -0.00035 0.00029 -0.99608 D135 -3.12887 -0.00002 0.00073 -0.00054 0.00019 -3.12868 D136 1.08988 -0.00001 0.00079 -0.00049 0.00029 1.09017 D137 -3.05185 0.00001 0.00058 -0.00031 0.00028 -3.05158 D138 1.09882 0.00000 0.00068 -0.00049 0.00018 1.09901 D139 -0.96561 0.00001 0.00073 -0.00045 0.00028 -0.96533 D140 -0.99883 0.00000 0.00016 0.00058 0.00073 -0.99810 D141 1.09781 -0.00001 0.00020 0.00030 0.00049 1.09830 D142 3.11968 -0.00001 0.00016 0.00006 0.00022 3.11990 D143 1.13087 -0.00001 0.00005 0.00058 0.00063 1.13151 D144 -3.05567 -0.00001 0.00010 0.00030 0.00039 -3.05528 D145 -1.03380 -0.00002 0.00006 0.00006 0.00012 -1.03368 D146 -3.08766 0.00002 0.00007 0.00070 0.00077 -3.08688 D147 -0.99101 0.00001 0.00011 0.00042 0.00054 -0.99048 D148 1.03085 0.00001 0.00008 0.00019 0.00026 1.03112 D149 -1.36572 0.00000 -0.00161 0.00017 -0.00145 -1.36717 D150 0.76800 -0.00002 -0.00144 0.00026 -0.00118 0.76682 D151 2.81708 0.00000 -0.00158 0.00016 -0.00141 2.81566 D152 2.81073 0.00000 -0.00165 0.00043 -0.00122 2.80951 D153 -1.33874 -0.00002 -0.00147 0.00052 -0.00095 -1.33968 D154 0.71034 0.00001 -0.00161 0.00043 -0.00118 0.70916 D155 0.82389 0.00000 -0.00157 0.00053 -0.00104 0.82285 D156 2.95761 -0.00002 -0.00140 0.00063 -0.00077 2.95684 D157 -1.27650 0.00000 -0.00153 0.00053 -0.00100 -1.27750 D158 -1.05521 -0.00004 -0.00282 -0.00112 -0.00393 -1.05914 D159 1.07104 -0.00005 -0.00268 -0.00136 -0.00404 1.06700 D160 -3.11397 -0.00003 -0.00276 -0.00115 -0.00391 -3.11788 D161 3.01357 -0.00002 -0.00310 -0.00096 -0.00406 3.00951 D162 -1.14337 -0.00003 -0.00296 -0.00120 -0.00416 -1.14753 D163 0.95481 -0.00001 -0.00304 -0.00099 -0.00403 0.95078 D164 0.93480 -0.00001 -0.00305 -0.00067 -0.00373 0.93107 D165 3.06105 -0.00002 -0.00291 -0.00092 -0.00383 3.05722 D166 -1.12396 0.00000 -0.00300 -0.00070 -0.00370 -1.12766 D167 -0.43188 0.00005 0.00036 0.00000 0.00036 -0.43151 D168 1.68030 0.00003 0.00030 0.00013 0.00043 1.68073 D169 -2.54268 0.00001 0.00009 0.00029 0.00038 -2.54230 D170 0.84370 -0.00003 -0.00075 0.00027 -0.00049 0.84321 D171 2.89132 -0.00002 -0.00049 0.00004 -0.00045 2.89087 D172 -1.26177 -0.00002 -0.00047 -0.00013 -0.00060 -1.26237 D173 -1.25926 0.00000 -0.00067 0.00029 -0.00038 -1.25964 D174 0.78836 0.00001 -0.00041 0.00007 -0.00034 0.78802 D175 2.91846 0.00001 -0.00039 -0.00011 -0.00049 2.91796 D176 2.91117 -0.00001 -0.00065 0.00025 -0.00041 2.91076 D177 -1.32440 0.00000 -0.00039 0.00002 -0.00037 -1.32477 D178 0.80570 0.00000 -0.00037 -0.00015 -0.00052 0.80518 D179 -0.83890 -0.00001 0.00087 -0.00053 0.00034 -0.83856 D180 -2.93562 -0.00001 0.00062 -0.00030 0.00032 -2.93530 D181 1.27795 0.00000 0.00076 -0.00026 0.00051 1.27845 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008507 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-2.653611D-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 -2.156826 -1.113842 0.593710 2 6 0 -1.825150 -1.834250 -0.706396 3 6 0 -2.717841 -1.119168 -1.767743 4 6 0 -3.353748 0.054703 -0.982981 5 6 0 -3.574333 -0.570827 0.442123 6 6 0 -2.425338 1.318494 -0.980445 7 6 0 -1.295244 -0.702438 1.534206 8 6 0 0.200557 -0.769271 1.444154 9 6 0 -0.907482 1.075552 -0.847964 10 6 0 0.907360 0.558696 0.959087 11 6 0 2.247072 0.221073 0.208813 12 6 0 2.936310 1.491622 -0.326558 13 6 0 2.015933 2.317818 -1.221716 14 6 0 0.819950 2.786764 -0.400594 15 6 0 -0.027064 1.655968 0.283708 16 6 0 -0.820453 2.385680 1.388080 17 6 0 -4.050804 0.424872 1.504897 18 6 0 -4.635826 -1.698011 0.384692 19 8 0 -0.336183 0.513939 -1.774687 20 16 0 2.073853 -1.019352 -1.210960 21 6 0 3.318213 -2.250058 -0.637242 22 6 0 4.333931 -1.557227 0.261089 23 16 0 3.382369 -0.572302 1.471011 24 1 0 -0.767386 -1.775874 -0.959906 25 1 0 -2.080633 -2.897400 -0.620101 26 1 0 -3.498413 -1.782024 -2.149253 27 1 0 -2.130888 -0.771002 -2.616788 28 1 0 -4.312533 0.368974 -1.413138 29 1 0 -2.785379 2.042226 -0.249908 30 1 0 -2.530957 1.780058 -1.968839 31 1 0 -1.697706 -0.174353 2.394669 32 1 0 0.627565 -1.030423 2.416288 33 1 0 0.491326 -1.563815 0.755425 34 1 0 1.258464 1.083162 1.857959 35 1 0 3.232493 2.103034 0.536201 36 1 0 3.853944 1.209497 -0.849443 37 1 0 1.691320 1.732681 -2.085674 38 1 0 2.559940 3.190585 -1.601876 39 1 0 1.190358 3.440418 0.399606 40 1 0 0.144417 3.404162 -1.005759 41 1 0 -1.371918 3.235112 0.972502 42 1 0 -1.526163 1.744550 1.906193 43 1 0 -0.126526 2.785492 2.133961 44 1 0 -5.054716 0.783974 1.253762 45 1 0 -4.110110 -0.057442 2.486456 46 1 0 -3.406431 1.296952 1.606217 47 1 0 -4.365485 -2.519207 -0.280871 48 1 0 -4.778031 -2.120960 1.384413 49 1 0 -5.599303 -1.297935 0.049130 50 1 0 2.813453 -3.052814 -0.092859 51 1 0 3.795142 -2.671746 -1.527677 52 1 0 4.936594 -2.276434 0.823535 53 1 0 5.002172 -0.911394 -0.315078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4293194 0.1747727 0.1606051 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.7495964556 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.6675932331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000470 0.000004 0.000098 Ang= -0.05 deg. 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. Inv3: Mode=1 IEnd= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 2900 250. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2920 2842. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -1651.88236477 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000000889 0.000003174 0.000019394 2 6 -0.000028450 0.000016264 -0.000030589 3 6 -0.000012839 -0.000013546 0.000012479 4 6 0.000004607 0.000005300 -0.000017831 5 6 -0.000001569 -0.000011214 0.000002731 6 6 -0.000018568 0.000015594 0.000027085 7 6 0.000012922 -0.000014908 -0.000017914 8 6 0.000014155 0.000007381 -0.000029027 9 6 -0.000008578 0.000010608 -0.000035662 10 6 -0.000040524 -0.000035979 -0.000006864 11 6 0.000034533 0.000010982 0.000036181 12 6 -0.000010033 -0.000022936 -0.000001257 13 6 0.000003893 -0.000017888 0.000032780 14 6 0.000007587 -0.000000486 0.000026346 15 6 0.000017458 0.000006435 0.000014516 16 6 0.000003924 0.000007101 0.000002790 17 6 0.000009100 0.000012148 -0.000002629 18 6 0.000004789 -0.000001647 -0.000010087 19 8 0.000032594 0.000027325 -0.000018100 20 16 -0.000022426 0.000022518 -0.000012457 21 6 0.000032457 -0.000001667 -0.000012193 22 6 -0.000026308 0.000016409 0.000021261 23 16 0.000032034 -0.000026006 -0.000025578 24 1 0.000015268 0.000010645 -0.000015403 25 1 -0.000013816 0.000011576 -0.000007165 26 1 -0.000012818 -0.000008042 0.000004203 27 1 -0.000019124 0.000001229 0.000009745 28 1 -0.000005114 -0.000011492 0.000009646 29 1 0.000004804 -0.000017314 -0.000006968 30 1 -0.000010534 0.000005758 0.000010353 31 1 -0.000031022 0.000024078 -0.000016477 32 1 -0.000013269 0.000002106 -0.000010980 33 1 0.000018290 -0.000001102 -0.000006818 34 1 -0.000008848 0.000002144 0.000020809 35 1 0.000010384 0.000000564 0.000002298 36 1 0.000006562 -0.000007124 -0.000002468 37 1 0.000001255 -0.000022611 0.000002802 38 1 0.000004474 0.000001399 0.000000278 39 1 -0.000002889 0.000005924 -0.000000443 40 1 0.000002539 -0.000004136 0.000008496 41 1 0.000000393 0.000006047 -0.000001939 42 1 0.000005437 -0.000001546 0.000026305 43 1 0.000003682 -0.000000252 0.000004808 44 1 0.000008671 0.000005568 0.000001106 45 1 -0.000002728 0.000007528 0.000006449 46 1 0.000001125 0.000011830 0.000006533 47 1 -0.000003462 -0.000000320 0.000001272 48 1 0.000000582 0.000007643 -0.000006151 49 1 -0.000004824 -0.000000326 0.000002737 50 1 -0.000007775 -0.000007925 -0.000010866 51 1 0.000000108 -0.000018775 -0.000000154 52 1 0.000014322 -0.000006610 -0.000004413 53 1 -0.000003319 -0.000011425 -0.000002971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040524 RMS 0.000014722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079360 RMS 0.000012513 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 12 DE= -2.83D-06 DEPred=-2.65D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 5.0454D-01 4.7561D-02 Trust test= 1.07D+00 RLast= 1.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00229 0.00254 0.00282 0.00326 0.00389 Eigenvalues --- 0.00440 0.00612 0.00741 0.00814 0.00915 Eigenvalues --- 0.01100 0.01381 0.01687 0.01744 0.02038 Eigenvalues --- 0.02199 0.02490 0.02905 0.03074 0.03312 Eigenvalues --- 0.03683 0.03852 0.04010 0.04185 0.04245 Eigenvalues --- 0.04287 0.04393 0.04571 0.04619 0.04793 Eigenvalues --- 0.04805 0.04884 0.04986 0.05057 0.05164 Eigenvalues --- 0.05178 0.05189 0.05227 0.05461 0.05568 Eigenvalues --- 0.05589 0.05602 0.05703 0.05786 0.05800 Eigenvalues --- 0.05878 0.05968 0.06307 0.06429 0.06627 Eigenvalues --- 0.06885 0.06983 0.07555 0.07757 0.07832 Eigenvalues --- 0.08100 0.08172 0.08264 0.08507 0.08821 Eigenvalues --- 0.08854 0.09222 0.09450 0.09717 0.09917 Eigenvalues --- 0.10015 0.10185 0.10420 0.10590 0.10838 Eigenvalues --- 0.11080 0.11127 0.11419 0.12023 0.12625 Eigenvalues --- 0.13561 0.14020 0.15769 0.15898 0.15954 Eigenvalues --- 0.15977 0.15997 0.15999 0.16000 0.16009 Eigenvalues --- 0.16100 0.16205 0.16395 0.16574 0.17589 Eigenvalues --- 0.18980 0.19731 0.20135 0.20238 0.20893 Eigenvalues --- 0.21540 0.21944 0.22271 0.24003 0.24309 Eigenvalues --- 0.24968 0.25173 0.25639 0.25679 0.26249 Eigenvalues --- 0.26425 0.27020 0.27257 0.27642 0.27786 Eigenvalues --- 0.27929 0.28691 0.28779 0.28868 0.29298 Eigenvalues --- 0.29497 0.30023 0.30459 0.31858 0.32421 Eigenvalues --- 0.33272 0.33597 0.33713 0.33759 0.33786 Eigenvalues --- 0.33823 0.33875 0.33903 0.33967 0.33982 Eigenvalues --- 0.34016 0.34029 0.34055 0.34074 0.34091 Eigenvalues --- 0.34112 0.34132 0.34154 0.34212 0.34221 Eigenvalues --- 0.34334 0.34346 0.34410 0.34443 0.34591 Eigenvalues --- 0.34753 0.35026 0.35259 0.35546 0.36123 Eigenvalues --- 0.41488 0.54124 0.87828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.39569916D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.71460 0.14440 0.10375 0.03253 0.00472 Iteration 1 RMS(Cart)= 0.00057136 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87789 -0.00002 -0.00001 -0.00004 -0.00005 2.87784 R2 2.88279 -0.00002 -0.00006 0.00004 -0.00002 2.88277 R3 2.53259 0.00000 0.00001 -0.00003 -0.00002 2.53257 R4 2.94864 0.00001 -0.00001 0.00000 0.00000 2.94863 R5 2.05845 0.00003 0.00003 0.00002 0.00005 2.05850 R6 2.07268 -0.00001 -0.00001 -0.00002 -0.00003 2.07265 R7 2.92645 -0.00003 -0.00006 -0.00003 -0.00009 2.92636 R8 2.06510 0.00001 0.00000 0.00003 0.00003 2.06513 R9 2.05851 -0.00002 -0.00001 -0.00002 -0.00003 2.05848 R10 2.97046 -0.00001 -0.00004 -0.00005 -0.00009 2.97037 R11 2.96339 -0.00002 -0.00001 0.00000 -0.00001 2.96338 R12 2.07274 0.00001 0.00002 0.00000 0.00002 2.07276 R13 2.89562 -0.00001 -0.00001 0.00000 -0.00001 2.89561 R14 2.92792 -0.00001 0.00000 -0.00002 -0.00002 2.92791 R15 2.91561 0.00003 0.00007 0.00004 0.00012 2.91572 R16 2.05894 -0.00002 -0.00004 0.00001 -0.00003 2.05890 R17 2.07106 -0.00001 -0.00001 -0.00001 -0.00002 2.07104 R18 2.83459 0.00000 -0.00006 0.00005 0.00000 2.83459 R19 2.05385 0.00004 0.00003 0.00004 0.00007 2.05393 R20 2.98694 -0.00008 -0.00018 -0.00007 -0.00025 2.98669 R21 2.06628 -0.00001 0.00001 -0.00001 0.00000 2.06628 R22 2.06162 0.00001 0.00001 0.00001 0.00003 2.06164 R23 2.92310 -0.00003 -0.00001 -0.00003 -0.00005 2.92305 R24 2.31490 0.00002 -0.00001 0.00005 0.00003 2.31493 R25 2.97098 0.00003 -0.00010 0.00019 0.00009 2.97107 R26 3.00775 -0.00004 0.00000 -0.00014 -0.00014 3.00761 R27 2.07553 0.00001 0.00000 0.00001 0.00002 2.07554 R28 2.91286 -0.00003 -0.00001 -0.00005 -0.00006 2.91280 R29 3.57773 -0.00003 -0.00008 -0.00005 -0.00014 3.57760 R30 3.54115 -0.00001 0.00019 -0.00034 -0.00015 3.54100 R31 2.88516 -0.00001 0.00001 -0.00006 -0.00005 2.88511 R32 2.07518 0.00000 0.00001 0.00000 0.00000 2.07518 R33 2.06582 0.00000 -0.00001 0.00002 0.00001 2.06583 R34 2.88115 0.00000 0.00004 -0.00005 -0.00001 2.88115 R35 2.06507 0.00002 0.00001 0.00003 0.00004 2.06511 R36 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R37 2.96657 -0.00005 -0.00006 -0.00009 -0.00015 2.96642 R38 2.07422 0.00001 0.00001 0.00001 0.00002 2.07423 R39 2.07332 0.00000 -0.00001 0.00001 0.00000 2.07332 R40 2.91630 0.00000 -0.00003 0.00002 -0.00001 2.91629 R41 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 R42 2.05060 0.00002 0.00003 0.00000 0.00003 2.05064 R43 2.06813 0.00000 0.00000 -0.00001 0.00000 2.06812 R44 2.06997 -0.00001 -0.00002 0.00000 -0.00002 2.06996 R45 2.06975 0.00001 0.00001 0.00000 0.00001 2.06976 R46 2.05798 0.00000 0.00000 0.00001 0.00001 2.05799 R47 2.06181 0.00000 0.00000 0.00000 0.00001 2.06182 R48 2.06884 0.00000 0.00000 -0.00001 -0.00001 2.06883 R49 2.07091 0.00000 0.00001 0.00000 0.00001 2.07092 R50 3.48050 0.00000 -0.00017 0.00024 0.00008 3.48057 R51 2.87754 0.00000 0.00001 0.00000 0.00001 2.87755 R52 2.06625 -0.00001 -0.00001 -0.00001 -0.00002 2.06623 R53 2.06850 0.00001 0.00001 0.00000 0.00001 2.06851 R54 3.45332 -0.00002 0.00004 -0.00013 -0.00009 3.45323 R55 2.06734 0.00000 -0.00002 0.00003 0.00001 2.06735 R56 2.06630 0.00000 -0.00001 0.00001 -0.00001 2.06630 A1 1.86077 -0.00001 -0.00006 0.00009 0.00003 1.86080 A2 2.21967 -0.00001 -0.00002 -0.00002 -0.00005 2.21963 A3 2.16257 0.00002 0.00004 -0.00006 -0.00001 2.16255 A4 1.81243 0.00001 0.00003 0.00002 0.00005 1.81248 A5 1.96581 0.00000 0.00005 0.00002 0.00007 1.96587 A6 1.91838 -0.00001 -0.00012 -0.00005 -0.00016 1.91822 A7 1.95270 0.00000 0.00001 0.00005 0.00007 1.95277 A8 1.94386 -0.00001 0.00001 -0.00007 -0.00006 1.94380 A9 1.87177 0.00001 0.00002 0.00001 0.00003 1.87180 A10 1.81071 -0.00002 -0.00003 -0.00006 -0.00009 1.81061 A11 1.94780 0.00001 0.00009 -0.00002 0.00007 1.94787 A12 1.94805 0.00000 -0.00003 0.00005 0.00003 1.94808 A13 1.92132 0.00000 0.00004 0.00001 0.00005 1.92137 A14 1.95407 0.00000 -0.00007 0.00002 -0.00005 1.95402 A15 1.88245 0.00000 0.00000 0.00000 0.00000 1.88246 A16 1.78790 0.00000 -0.00007 -0.00007 -0.00014 1.78776 A17 1.94830 0.00000 -0.00006 0.00014 0.00008 1.94838 A18 1.95778 -0.00001 0.00003 -0.00013 -0.00010 1.95768 A19 1.98485 -0.00001 -0.00001 0.00004 0.00003 1.98487 A20 1.92507 0.00000 0.00002 -0.00004 -0.00002 1.92504 A21 1.86214 0.00002 0.00009 0.00005 0.00014 1.86228 A22 1.67231 0.00001 0.00003 0.00001 0.00004 1.67235 A23 2.03904 -0.00002 -0.00004 -0.00003 -0.00007 2.03897 A24 1.96203 0.00001 0.00003 -0.00004 -0.00001 1.96201 A25 1.99749 0.00001 0.00004 0.00002 0.00006 1.99755 A26 1.93055 -0.00002 -0.00009 0.00000 -0.00009 1.93046 A27 1.86023 0.00001 0.00002 0.00004 0.00006 1.86029 A28 2.04393 -0.00001 0.00005 0.00010 0.00015 2.04408 A29 1.91853 -0.00001 0.00003 -0.00005 -0.00001 1.91852 A30 1.85552 0.00001 -0.00014 0.00005 -0.00008 1.85544 A31 1.95208 0.00001 0.00004 0.00002 0.00006 1.95214 A32 1.81168 0.00000 0.00004 -0.00005 -0.00001 1.81167 A33 1.86826 -0.00001 -0.00004 -0.00009 -0.00014 1.86812 A34 2.19601 -0.00001 -0.00017 0.00018 0.00001 2.19602 A35 2.05633 0.00001 0.00006 -0.00004 0.00002 2.05635 A36 2.02466 0.00000 0.00012 -0.00014 -0.00002 2.02464 A37 2.01187 -0.00001 -0.00009 0.00000 -0.00009 2.01178 A38 1.92484 0.00000 0.00010 -0.00020 -0.00011 1.92474 A39 1.91360 0.00001 0.00005 0.00013 0.00018 1.91379 A40 1.87431 0.00000 -0.00006 0.00001 -0.00005 1.87426 A41 1.87440 0.00000 0.00002 0.00000 0.00002 1.87442 A42 1.85797 0.00000 -0.00002 0.00008 0.00006 1.85803 A43 2.16963 0.00001 0.00000 0.00008 0.00008 2.16971 A44 2.05560 0.00004 0.00004 0.00007 0.00010 2.05571 A45 2.04885 -0.00005 -0.00005 -0.00010 -0.00015 2.04870 A46 1.92525 0.00000 -0.00003 0.00005 0.00002 1.92527 A47 2.03409 -0.00001 -0.00005 0.00004 -0.00001 2.03408 A48 1.86814 -0.00001 -0.00012 -0.00010 -0.00023 1.86791 A49 2.03290 0.00001 0.00006 0.00006 0.00011 2.03301 A50 1.79333 0.00002 0.00017 -0.00009 0.00008 1.79341 A51 1.77803 0.00000 -0.00002 0.00000 -0.00002 1.77801 A52 1.94956 0.00000 0.00010 -0.00015 -0.00005 1.94950 A53 2.00491 0.00000 0.00002 -0.00001 0.00002 2.00493 A54 1.86058 0.00002 0.00011 0.00007 0.00017 1.86076 A55 1.89705 -0.00002 -0.00016 -0.00002 -0.00018 1.89687 A56 1.88812 0.00000 -0.00005 0.00013 0.00008 1.88820 A57 1.85788 0.00000 -0.00002 0.00000 -0.00003 1.85785 A58 1.96074 -0.00001 -0.00009 0.00004 -0.00005 1.96069 A59 1.88248 0.00001 0.00005 0.00000 0.00005 1.88253 A60 1.90577 0.00000 0.00003 0.00001 0.00003 1.90580 A61 1.89857 0.00001 0.00006 0.00001 0.00006 1.89863 A62 1.94469 0.00000 -0.00003 -0.00005 -0.00008 1.94461 A63 1.86824 0.00000 -0.00001 0.00000 -0.00001 1.86823 A64 1.90028 0.00000 -0.00002 0.00002 -0.00001 1.90028 A65 1.93141 0.00001 0.00003 0.00000 0.00003 1.93145 A66 1.91234 -0.00001 0.00003 -0.00010 -0.00008 1.91226 A67 1.93635 0.00000 -0.00005 0.00008 0.00002 1.93638 A68 1.90827 0.00000 0.00004 -0.00003 0.00001 1.90828 A69 1.87495 0.00000 -0.00002 0.00003 0.00001 1.87496 A70 2.02245 -0.00001 -0.00006 -0.00008 -0.00014 2.02231 A71 1.88713 0.00000 0.00005 0.00008 0.00013 1.88726 A72 1.93800 0.00000 0.00000 -0.00005 -0.00005 1.93795 A73 1.86843 0.00001 0.00007 0.00003 0.00009 1.86852 A74 1.88975 -0.00001 -0.00007 0.00002 -0.00005 1.88969 A75 1.84916 0.00000 0.00003 0.00002 0.00004 1.84920 A76 1.96699 0.00002 0.00002 0.00010 0.00012 1.96712 A77 1.83224 -0.00004 -0.00013 -0.00009 -0.00022 1.83202 A78 1.99145 0.00001 0.00003 0.00007 0.00010 1.99155 A79 1.94421 0.00000 0.00007 -0.00021 -0.00014 1.94407 A80 1.90090 -0.00003 -0.00003 -0.00003 -0.00006 1.90085 A81 1.82216 0.00004 0.00003 0.00015 0.00018 1.82235 A82 1.93288 0.00001 0.00003 0.00000 0.00003 1.93291 A83 1.97867 -0.00002 0.00003 -0.00012 -0.00008 1.97859 A84 1.91186 0.00000 -0.00003 0.00004 0.00002 1.91187 A85 1.88820 0.00001 0.00002 0.00004 0.00005 1.88825 A86 1.86992 0.00000 0.00000 0.00001 0.00001 1.86992 A87 1.87842 0.00000 -0.00005 0.00003 -0.00002 1.87840 A88 1.91665 -0.00001 -0.00006 0.00001 -0.00004 1.91660 A89 1.93078 0.00000 0.00003 -0.00002 0.00001 1.93079 A90 1.98329 0.00001 0.00001 0.00003 0.00005 1.98334 A91 1.87570 0.00000 0.00000 0.00000 0.00001 1.87571 A92 1.87663 0.00000 0.00001 0.00000 0.00001 1.87664 A93 1.87685 0.00000 0.00001 -0.00003 -0.00003 1.87682 A94 1.98277 0.00000 0.00003 -0.00001 0.00002 1.98279 A95 1.91367 -0.00001 -0.00004 -0.00001 -0.00005 1.91362 A96 1.92633 0.00001 0.00004 0.00001 0.00004 1.92637 A97 1.87387 0.00000 -0.00002 0.00002 0.00000 1.87386 A98 1.88160 0.00000 -0.00001 -0.00001 -0.00002 1.88158 A99 1.88226 0.00000 0.00000 0.00001 0.00001 1.88227 A100 1.71367 0.00001 0.00007 -0.00006 0.00001 1.71368 A101 1.90753 -0.00001 0.00006 0.00001 0.00007 1.90760 A102 1.91110 -0.00001 0.00000 -0.00017 -0.00017 1.91094 A103 1.87381 0.00000 -0.00006 0.00011 0.00005 1.87386 A104 1.92650 0.00000 -0.00006 0.00003 -0.00002 1.92648 A105 1.94395 0.00001 0.00008 0.00000 0.00008 1.94403 A106 1.90003 0.00000 -0.00002 0.00001 0.00000 1.90002 A107 1.86345 0.00000 0.00003 0.00001 0.00005 1.86350 A108 1.95158 0.00000 0.00004 -0.00001 0.00002 1.95160 A109 1.94500 -0.00001 -0.00003 -0.00002 -0.00006 1.94494 A110 1.87631 0.00001 0.00003 0.00008 0.00011 1.87642 A111 1.92705 -0.00001 -0.00011 0.00003 -0.00007 1.92698 A112 1.89921 0.00000 0.00004 -0.00009 -0.00005 1.89916 A113 1.66865 0.00001 0.00000 -0.00007 -0.00007 1.66858 D1 0.46710 -0.00001 -0.00012 -0.00059 -0.00071 0.46639 D2 2.58313 0.00000 -0.00006 -0.00050 -0.00056 2.58258 D3 -1.61411 -0.00001 -0.00009 -0.00050 -0.00058 -1.61470 D4 -2.37992 -0.00001 0.00001 -0.00060 -0.00060 -2.38051 D5 -0.26388 0.00000 0.00006 -0.00051 -0.00045 -0.26433 D6 1.82205 -0.00001 0.00004 -0.00051 -0.00047 1.82158 D7 -0.82731 0.00001 -0.00001 0.00027 0.00026 -0.82704 D8 -2.94226 0.00000 -0.00006 0.00025 0.00019 -2.94207 D9 1.18224 -0.00001 -0.00008 0.00026 0.00018 1.18242 D10 2.03182 0.00000 -0.00014 0.00029 0.00015 2.03197 D11 -0.08313 -0.00001 -0.00019 0.00027 0.00008 -0.08306 D12 -2.24182 -0.00001 -0.00022 0.00028 0.00006 -2.24175 D13 0.09412 -0.00003 -0.00047 -0.00007 -0.00054 0.09358 D14 3.11130 -0.00002 -0.00042 -0.00014 -0.00056 3.11073 D15 -2.70564 -0.00002 -0.00031 -0.00011 -0.00041 -2.70605 D16 0.31154 -0.00002 -0.00026 -0.00018 -0.00044 0.31110 D17 0.10961 0.00001 0.00018 0.00065 0.00083 0.11043 D18 -1.95851 0.00001 0.00010 0.00069 0.00079 -1.95772 D19 2.21679 0.00000 0.00006 0.00066 0.00072 2.21752 D20 -2.01518 0.00000 0.00010 0.00058 0.00068 -2.01450 D21 2.19989 0.00000 0.00002 0.00062 0.00064 2.20053 D22 0.09201 0.00000 -0.00002 0.00060 0.00057 0.09258 D23 2.17332 0.00000 0.00006 0.00057 0.00063 2.17395 D24 0.10520 0.00000 -0.00001 0.00061 0.00060 0.10579 D25 -2.00268 -0.00001 -0.00006 0.00059 0.00053 -2.00215 D26 -0.62373 -0.00001 -0.00017 -0.00051 -0.00068 -0.62442 D27 1.50645 -0.00002 -0.00026 -0.00043 -0.00070 1.50575 D28 -2.68780 0.00000 -0.00017 -0.00036 -0.00053 -2.68832 D29 1.46256 0.00000 -0.00006 -0.00057 -0.00063 1.46193 D30 -2.69044 -0.00001 -0.00015 -0.00049 -0.00065 -2.69109 D31 -0.60150 0.00000 -0.00006 -0.00042 -0.00048 -0.60198 D32 -2.72686 0.00000 -0.00008 -0.00055 -0.00063 -2.72749 D33 -0.59667 -0.00001 -0.00017 -0.00047 -0.00064 -0.59732 D34 1.49227 0.00000 -0.00008 -0.00039 -0.00047 1.49179 D35 0.87483 0.00001 0.00014 0.00015 0.00029 0.87512 D36 3.02160 0.00000 0.00013 0.00012 0.00025 3.02185 D37 -1.16030 0.00000 0.00012 0.00019 0.00031 -1.15999 D38 -1.23027 0.00001 0.00026 0.00000 0.00027 -1.23000 D39 0.91650 0.00000 0.00025 -0.00002 0.00023 0.91673 D40 3.01779 0.00001 0.00024 0.00005 0.00029 3.01808 D41 2.96190 0.00000 0.00014 -0.00006 0.00008 2.96198 D42 -1.17452 -0.00001 0.00013 -0.00009 0.00005 -1.17447 D43 0.92677 0.00000 0.00013 -0.00002 0.00011 0.92688 D44 -0.67157 0.00000 0.00009 -0.00017 -0.00008 -0.67164 D45 -2.92418 0.00000 -0.00004 -0.00024 -0.00027 -2.92446 D46 1.34270 0.00001 0.00007 -0.00014 -0.00006 1.34263 D47 1.34080 0.00000 -0.00005 -0.00014 -0.00018 1.34062 D48 -0.91181 0.00000 -0.00017 -0.00021 -0.00038 -0.91220 D49 -2.92812 0.00000 -0.00006 -0.00011 -0.00017 -2.92829 D50 -2.81608 0.00000 0.00003 -0.00013 -0.00010 -2.81617 D51 1.21450 0.00000 -0.00009 -0.00020 -0.00030 1.21420 D52 -0.80181 0.00000 0.00002 -0.00010 -0.00008 -0.80190 D53 3.08317 0.00000 -0.00006 -0.00046 -0.00052 3.08265 D54 -1.13246 0.00000 -0.00008 -0.00046 -0.00053 -1.13299 D55 0.98065 0.00000 -0.00004 -0.00049 -0.00053 0.98012 D56 1.14980 -0.00001 -0.00010 -0.00046 -0.00056 1.14924 D57 -3.06583 -0.00001 -0.00012 -0.00046 -0.00058 -3.06640 D58 -0.95273 -0.00001 -0.00008 -0.00049 -0.00057 -0.95329 D59 -0.99011 0.00000 -0.00003 -0.00051 -0.00054 -0.99065 D60 1.07745 0.00000 -0.00005 -0.00051 -0.00055 1.07690 D61 -3.09263 0.00000 -0.00001 -0.00054 -0.00055 -3.09318 D62 -0.79993 0.00000 0.00017 -0.00021 -0.00004 -0.79997 D63 1.29658 -0.00001 0.00013 -0.00020 -0.00007 1.29651 D64 -2.91555 -0.00001 0.00013 -0.00019 -0.00006 -2.91561 D65 1.04662 0.00000 0.00017 -0.00022 -0.00005 1.04657 D66 -3.14006 0.00000 0.00013 -0.00021 -0.00008 -3.14013 D67 -1.06900 0.00000 0.00013 -0.00020 -0.00007 -1.06907 D68 -3.05516 0.00001 0.00018 -0.00016 0.00002 -3.05514 D69 -0.95866 0.00001 0.00015 -0.00016 -0.00001 -0.95867 D70 1.11240 0.00001 0.00014 -0.00014 0.00000 1.11240 D71 -2.11982 0.00001 -0.00014 0.00058 0.00044 -2.11939 D72 1.17043 0.00002 -0.00007 0.00023 0.00017 1.17060 D73 0.11676 0.00001 -0.00002 0.00063 0.00061 0.11736 D74 -2.87617 0.00001 0.00006 0.00028 0.00033 -2.87584 D75 2.12502 0.00001 -0.00003 0.00050 0.00047 2.12549 D76 -0.86791 0.00001 0.00005 0.00015 0.00020 -0.86771 D77 1.68035 0.00001 0.00045 -0.00079 -0.00035 1.68000 D78 -2.47715 0.00000 0.00038 -0.00095 -0.00057 -2.47772 D79 -0.43673 0.00001 0.00044 -0.00089 -0.00045 -0.43719 D80 -1.33883 0.00000 0.00040 -0.00073 -0.00032 -1.33915 D81 0.78686 -0.00001 0.00034 -0.00088 -0.00054 0.78632 D82 2.82728 0.00000 0.00040 -0.00083 -0.00043 2.82685 D83 -2.63074 0.00000 -0.00035 0.00082 0.00047 -2.63027 D84 -0.26149 0.00000 -0.00035 0.00100 0.00066 -0.26083 D85 1.71389 -0.00001 -0.00047 0.00095 0.00047 1.71436 D86 1.49976 0.00001 -0.00037 0.00108 0.00071 1.50047 D87 -2.41418 0.00001 -0.00037 0.00126 0.00090 -2.41328 D88 -0.43880 0.00000 -0.00049 0.00121 0.00072 -0.43809 D89 -0.49256 0.00001 -0.00032 0.00098 0.00066 -0.49191 D90 1.87668 0.00001 -0.00032 0.00117 0.00085 1.87753 D91 -2.43113 0.00000 -0.00045 0.00112 0.00067 -2.43046 D92 2.29529 0.00000 -0.00009 0.00000 -0.00010 2.29519 D93 -1.86877 -0.00001 -0.00008 -0.00026 -0.00034 -1.86911 D94 0.11548 0.00001 -0.00010 -0.00010 -0.00021 0.11527 D95 -0.99444 0.00000 -0.00016 0.00035 0.00019 -0.99425 D96 1.12469 -0.00001 -0.00015 0.00010 -0.00005 1.12464 D97 3.10893 0.00002 -0.00017 0.00026 0.00009 3.10902 D98 3.10301 -0.00002 -0.00037 0.00042 0.00005 3.10306 D99 0.93212 0.00001 -0.00025 0.00057 0.00032 0.93244 D100 -1.12110 -0.00001 -0.00031 0.00053 0.00022 -1.12087 D101 0.73318 -0.00001 -0.00032 0.00024 -0.00008 0.73310 D102 -1.43771 0.00001 -0.00021 0.00040 0.00019 -1.43752 D103 2.79226 0.00000 -0.00026 0.00036 0.00009 2.79235 D104 -1.19345 -0.00002 -0.00043 0.00028 -0.00016 -1.19361 D105 2.91885 0.00000 -0.00032 0.00043 0.00011 2.91896 D106 0.86563 -0.00001 -0.00037 0.00039 0.00002 0.86565 D107 -0.89270 -0.00002 0.00028 -0.00094 -0.00066 -0.89336 D108 -2.94692 0.00001 0.00038 -0.00075 -0.00037 -2.94729 D109 1.33574 -0.00002 0.00032 -0.00080 -0.00048 1.33525 D110 1.42894 -0.00003 0.00024 -0.00075 -0.00051 1.42843 D111 -0.62528 0.00000 0.00034 -0.00056 -0.00022 -0.62550 D112 -2.62582 -0.00002 0.00028 -0.00061 -0.00032 -2.62614 D113 -2.91875 -0.00001 0.00046 -0.00084 -0.00037 -2.91913 D114 1.31021 0.00002 0.00056 -0.00064 -0.00008 1.31013 D115 -0.69032 0.00000 0.00050 -0.00069 -0.00019 -0.69051 D116 -0.96312 0.00001 0.00008 0.00014 0.00022 -0.96290 D117 1.12908 0.00002 0.00013 0.00017 0.00030 1.12938 D118 -3.12973 0.00002 0.00015 0.00018 0.00034 -3.12940 D119 1.26697 0.00000 0.00006 0.00001 0.00007 1.26703 D120 -2.92402 0.00000 0.00011 0.00004 0.00015 -2.92387 D121 -0.89965 0.00000 0.00014 0.00005 0.00018 -0.89946 D122 -3.00563 -0.00001 -0.00008 0.00007 -0.00001 -3.00564 D123 -0.91343 -0.00001 -0.00002 0.00009 0.00007 -0.91336 D124 1.11094 -0.00001 0.00000 0.00010 0.00010 1.11105 D125 -2.17570 -0.00002 -0.00011 -0.00092 -0.00102 -2.17673 D126 1.90917 -0.00001 -0.00012 -0.00070 -0.00082 1.90835 D127 -0.12096 0.00001 0.00002 -0.00084 -0.00081 -0.12177 D128 2.66516 0.00001 -0.00002 0.00075 0.00073 2.66589 D129 -1.51893 0.00002 0.00013 0.00068 0.00081 -1.51812 D130 0.51718 -0.00001 -0.00009 0.00072 0.00063 0.51780 D131 1.08674 0.00001 0.00016 -0.00004 0.00012 1.08686 D132 -1.04586 0.00000 0.00022 -0.00014 0.00007 -1.04578 D133 -3.11019 0.00000 0.00021 -0.00012 0.00009 -3.11010 D134 -0.99608 0.00001 0.00011 -0.00006 0.00005 -0.99603 D135 -3.12868 0.00000 0.00017 -0.00017 0.00000 -3.12868 D136 1.09017 0.00000 0.00016 -0.00015 0.00002 1.09019 D137 -3.05158 0.00000 0.00011 -0.00004 0.00007 -3.05151 D138 1.09901 0.00000 0.00017 -0.00015 0.00002 1.09903 D139 -0.96533 0.00000 0.00016 -0.00012 0.00004 -0.96529 D140 -0.99810 -0.00002 -0.00016 -0.00030 -0.00046 -0.99856 D141 1.09830 -0.00001 -0.00008 -0.00026 -0.00033 1.09797 D142 3.11990 -0.00001 -0.00001 -0.00022 -0.00023 3.11966 D143 1.13151 -0.00001 -0.00017 -0.00024 -0.00041 1.13110 D144 -3.05528 0.00000 -0.00008 -0.00019 -0.00028 -3.05555 D145 -1.03368 0.00001 -0.00002 -0.00016 -0.00018 -1.03386 D146 -3.08688 -0.00001 -0.00020 -0.00017 -0.00037 -3.08725 D147 -0.99048 0.00000 -0.00012 -0.00012 -0.00025 -0.99072 D148 1.03112 0.00001 -0.00006 -0.00009 -0.00014 1.03097 D149 -1.36717 0.00001 -0.00010 0.00060 0.00050 -1.36667 D150 0.76682 0.00001 -0.00012 0.00055 0.00043 0.76725 D151 2.81566 0.00000 -0.00010 0.00049 0.00040 2.81606 D152 2.80951 0.00000 -0.00018 0.00052 0.00035 2.80986 D153 -1.33968 0.00000 -0.00019 0.00047 0.00028 -1.33940 D154 0.70916 -0.00001 -0.00017 0.00042 0.00025 0.70941 D155 0.82285 0.00000 -0.00021 0.00048 0.00027 0.82313 D156 2.95684 0.00000 -0.00022 0.00043 0.00021 2.95705 D157 -1.27750 -0.00001 -0.00020 0.00038 0.00018 -1.27733 D158 -1.05914 0.00001 0.00024 -0.00063 -0.00039 -1.05954 D159 1.06700 0.00001 0.00031 -0.00066 -0.00036 1.06664 D160 -3.11788 0.00001 0.00024 -0.00067 -0.00043 -3.11831 D161 3.00951 0.00000 0.00020 -0.00079 -0.00059 3.00893 D162 -1.14753 0.00000 0.00027 -0.00083 -0.00055 -1.14808 D163 0.95078 0.00000 0.00021 -0.00083 -0.00063 0.95015 D164 0.93107 -0.00001 0.00012 -0.00062 -0.00050 0.93058 D165 3.05722 -0.00001 0.00019 -0.00065 -0.00046 3.05675 D166 -1.12766 -0.00001 0.00012 -0.00066 -0.00053 -1.12820 D167 -0.43151 0.00000 0.00006 0.00072 0.00077 -0.43074 D168 1.68073 0.00000 0.00002 0.00066 0.00068 1.68141 D169 -2.54230 -0.00001 -0.00003 0.00065 0.00061 -2.54169 D170 0.84321 -0.00001 -0.00012 -0.00031 -0.00043 0.84279 D171 2.89087 0.00000 -0.00005 -0.00020 -0.00025 2.89062 D172 -1.26237 0.00000 0.00001 -0.00034 -0.00034 -1.26270 D173 -1.25964 0.00000 -0.00012 -0.00013 -0.00025 -1.25989 D174 0.78802 0.00001 -0.00005 -0.00002 -0.00007 0.78795 D175 2.91796 0.00001 0.00001 -0.00016 -0.00016 2.91781 D176 2.91076 -0.00001 -0.00011 -0.00017 -0.00028 2.91048 D177 -1.32477 0.00000 -0.00004 -0.00006 -0.00010 -1.32487 D178 0.80518 0.00000 0.00002 -0.00020 -0.00019 0.80499 D179 -0.83856 0.00001 0.00016 -0.00031 -0.00015 -0.83872 D180 -2.93530 0.00000 0.00008 -0.00035 -0.00027 -2.93557 D181 1.27845 0.00000 0.00008 -0.00031 -0.00023 1.27822 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002718 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-2.570974D-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 -2.156630 -1.113503 0.593938 2 6 0 -1.824403 -1.833832 -0.706040 3 6 0 -2.717803 -1.119805 -1.767500 4 6 0 -3.353707 0.054299 -0.983181 5 6 0 -3.574257 -0.570921 0.442015 6 6 0 -2.425366 1.318136 -0.980951 7 6 0 -1.295366 -0.701725 1.534545 8 6 0 0.200465 -0.768579 1.445016 9 6 0 -0.907419 1.075531 -0.848190 10 6 0 0.907199 0.559002 0.959220 11 6 0 2.246872 0.220970 0.208958 12 6 0 2.936028 1.491263 -0.327036 13 6 0 2.015412 2.317142 -1.222196 14 6 0 0.819784 2.786555 -0.400827 15 6 0 -0.027274 1.656002 0.283635 16 6 0 -0.820786 2.385736 1.387895 17 6 0 -4.051080 0.424839 1.504564 18 6 0 -4.635399 -1.698424 0.384614 19 8 0 -0.335742 0.513864 -1.774670 20 16 0 2.073441 -1.019719 -1.210462 21 6 0 3.318977 -2.249620 -0.637436 22 6 0 4.334326 -1.556363 0.260997 23 16 0 3.382332 -0.572127 1.471068 24 1 0 -0.766675 -1.774699 -0.959634 25 1 0 -2.079075 -2.897132 -0.619408 26 1 0 -3.498311 -1.783173 -2.148295 27 1 0 -2.131354 -0.771916 -2.616984 28 1 0 -4.312549 0.368258 -1.413466 29 1 0 -2.785667 2.042164 -0.250860 30 1 0 -2.530946 1.779295 -1.969529 31 1 0 -1.698109 -0.173263 2.394694 32 1 0 0.627078 -1.028786 2.417577 33 1 0 0.491676 -1.563660 0.757072 34 1 0 1.258328 1.083748 1.857929 35 1 0 3.232588 2.102956 0.535398 36 1 0 3.853448 1.208921 -0.850190 37 1 0 1.690435 1.731693 -2.085831 38 1 0 2.559418 3.189686 -1.602871 39 1 0 1.190457 3.440270 0.399214 40 1 0 0.144235 3.403941 -1.005986 41 1 0 -1.371888 3.235415 0.972340 42 1 0 -1.526803 1.744629 1.905652 43 1 0 -0.126988 2.785179 2.134091 44 1 0 -5.054830 0.784026 1.252942 45 1 0 -4.110895 -0.057460 2.486107 46 1 0 -3.406674 1.296863 1.606206 47 1 0 -4.364741 -2.519659 -0.280779 48 1 0 -4.777556 -2.121238 1.384394 49 1 0 -5.598977 -1.298726 0.048877 50 1 0 2.814850 -3.052877 -0.093227 51 1 0 3.796015 -2.670710 -1.528102 52 1 0 4.937514 -2.275313 0.823221 53 1 0 5.002126 -0.910032 -0.315115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4293643 0.1747761 0.1606173 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.8179377330 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.7359299704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000007 -0.000036 Ang= 0.01 deg. 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. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1871 134. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2176 845. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -1651.88236481 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 -0.000008544 0.000018965 -0.000008753 2 6 -0.000009596 -0.000011080 0.000022089 3 6 0.000012056 0.000018858 -0.000022159 4 6 -0.000006392 -0.000005598 0.000003927 5 6 0.000000513 0.000003123 -0.000002534 6 6 -0.000001181 -0.000001818 -0.000002762 7 6 0.000004323 -0.000015648 0.000008438 8 6 0.000011853 0.000000426 -0.000003268 9 6 0.000002436 -0.000002020 0.000024654 10 6 -0.000011646 0.000002155 -0.000005121 11 6 0.000017412 -0.000002812 0.000008589 12 6 0.000002550 -0.000004596 -0.000009155 13 6 0.000006799 -0.000001072 -0.000004389 14 6 -0.000000146 -0.000003922 0.000000021 15 6 0.000010853 0.000005706 0.000000828 16 6 -0.000002142 -0.000000533 0.000001177 17 6 -0.000000095 0.000004829 0.000000565 18 6 -0.000001560 0.000005915 0.000008167 19 8 -0.000029301 -0.000016765 -0.000001290 20 16 -0.000005169 0.000001026 -0.000001546 21 6 0.000014654 -0.000009841 0.000004514 22 6 -0.000007582 0.000002307 0.000003184 23 16 0.000006140 -0.000007191 -0.000007043 24 1 -0.000006187 0.000000770 0.000003493 25 1 0.000004633 -0.000001582 -0.000000294 26 1 -0.000007730 0.000005272 -0.000009656 27 1 0.000000875 -0.000000424 -0.000007652 28 1 -0.000006690 0.000002634 -0.000005297 29 1 -0.000002482 0.000009500 0.000003275 30 1 -0.000002511 0.000001344 0.000001524 31 1 0.000004768 0.000006813 0.000007175 32 1 -0.000003084 -0.000004444 0.000000191 33 1 0.000002412 -0.000006048 0.000003913 34 1 0.000009374 -0.000001073 -0.000005612 35 1 0.000004810 -0.000001107 0.000000480 36 1 0.000001900 -0.000003206 0.000000046 37 1 -0.000004620 0.000004492 -0.000003170 38 1 0.000000147 0.000000376 -0.000002076 39 1 0.000001275 0.000002668 0.000000081 40 1 -0.000002108 0.000002660 0.000001215 41 1 -0.000000708 -0.000000984 0.000000892 42 1 0.000004289 0.000004777 -0.000000877 43 1 0.000004141 0.000001806 -0.000003266 44 1 0.000000295 0.000005041 0.000002172 45 1 -0.000000376 0.000005941 0.000002078 46 1 0.000000929 0.000001940 0.000000799 47 1 -0.000008660 0.000007821 0.000004120 48 1 -0.000002440 0.000004751 -0.000000736 49 1 -0.000004604 0.000003735 0.000000810 50 1 0.000000304 -0.000006220 -0.000003024 51 1 -0.000002800 -0.000010366 -0.000002468 52 1 0.000004970 -0.000008765 -0.000004082 53 1 0.000003644 -0.000008534 -0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029301 RMS 0.000007037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033941 RMS 0.000005200 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 10 11 12 13 DE= -3.60D-08 DEPred=-2.57D-07 R= 1.40D-01 Trust test= 1.40D-01 RLast= 5.83D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 1 1 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00233 0.00263 0.00279 0.00305 0.00414 Eigenvalues --- 0.00477 0.00619 0.00753 0.00813 0.00918 Eigenvalues --- 0.01097 0.01395 0.01685 0.01763 0.02073 Eigenvalues --- 0.02171 0.02480 0.02896 0.03100 0.03313 Eigenvalues --- 0.03725 0.03888 0.04010 0.04184 0.04271 Eigenvalues --- 0.04292 0.04421 0.04569 0.04611 0.04783 Eigenvalues --- 0.04797 0.04884 0.05037 0.05136 0.05175 Eigenvalues --- 0.05181 0.05199 0.05372 0.05482 0.05568 Eigenvalues --- 0.05597 0.05602 0.05710 0.05778 0.05786 Eigenvalues --- 0.05906 0.05970 0.06311 0.06364 0.06690 Eigenvalues --- 0.06878 0.07020 0.07601 0.07753 0.07830 Eigenvalues --- 0.08101 0.08177 0.08305 0.08516 0.08812 Eigenvalues --- 0.08858 0.09180 0.09473 0.09697 0.09920 Eigenvalues --- 0.10002 0.10191 0.10496 0.10793 0.10843 Eigenvalues --- 0.11064 0.11118 0.11453 0.12016 0.12625 Eigenvalues --- 0.13552 0.14088 0.15734 0.15895 0.15948 Eigenvalues --- 0.15979 0.15997 0.15999 0.16001 0.16005 Eigenvalues --- 0.16092 0.16225 0.16386 0.16494 0.17580 Eigenvalues --- 0.19014 0.19598 0.20133 0.20260 0.20835 Eigenvalues --- 0.21469 0.21857 0.22303 0.23989 0.24320 Eigenvalues --- 0.24858 0.25416 0.25607 0.25731 0.26206 Eigenvalues --- 0.26404 0.27004 0.27248 0.27657 0.27786 Eigenvalues --- 0.28090 0.28765 0.28865 0.29138 0.29485 Eigenvalues --- 0.29776 0.30042 0.31154 0.31966 0.32390 Eigenvalues --- 0.33279 0.33596 0.33712 0.33755 0.33793 Eigenvalues --- 0.33823 0.33875 0.33915 0.33967 0.33976 Eigenvalues --- 0.34016 0.34033 0.34070 0.34077 0.34083 Eigenvalues --- 0.34110 0.34129 0.34153 0.34211 0.34226 Eigenvalues --- 0.34334 0.34345 0.34410 0.34501 0.34744 Eigenvalues --- 0.34798 0.35151 0.35334 0.35574 0.35971 Eigenvalues --- 0.41824 0.54113 0.88081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.46936481D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71404 0.23677 0.02937 0.01616 0.00366 Iteration 1 RMS(Cart)= 0.00028021 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87784 0.00000 0.00002 -0.00004 -0.00003 2.87781 R2 2.88277 0.00000 0.00000 -0.00001 -0.00001 2.88276 R3 2.53257 -0.00001 0.00001 -0.00003 -0.00002 2.53255 R4 2.94863 0.00001 0.00000 0.00001 0.00001 2.94865 R5 2.05850 0.00000 -0.00001 0.00001 0.00000 2.05850 R6 2.07265 0.00000 0.00001 -0.00001 0.00000 2.07265 R7 2.92636 0.00000 0.00002 -0.00001 0.00001 2.92637 R8 2.06513 -0.00001 -0.00001 0.00000 -0.00001 2.06512 R9 2.05848 0.00001 0.00001 0.00000 0.00001 2.05849 R10 2.97037 0.00001 0.00002 0.00000 0.00003 2.97040 R11 2.96338 -0.00002 0.00000 -0.00008 -0.00008 2.96330 R12 2.07276 0.00000 0.00000 0.00001 0.00001 2.07277 R13 2.89561 0.00000 0.00000 -0.00002 -0.00001 2.89559 R14 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R15 2.91572 -0.00002 -0.00002 -0.00001 -0.00003 2.91569 R16 2.05890 0.00000 0.00000 0.00000 0.00000 2.05891 R17 2.07104 0.00000 0.00000 -0.00001 0.00000 2.07104 R18 2.83459 0.00000 0.00000 0.00003 0.00002 2.83461 R19 2.05393 0.00000 -0.00002 0.00004 0.00002 2.05395 R20 2.98669 0.00001 0.00005 -0.00006 0.00000 2.98668 R21 2.06628 0.00000 0.00000 -0.00001 -0.00001 2.06627 R22 2.06164 0.00000 -0.00001 0.00002 0.00001 2.06165 R23 2.92305 0.00001 0.00001 -0.00001 0.00000 2.92305 R24 2.31493 -0.00002 -0.00001 0.00001 -0.00001 2.31492 R25 2.97107 0.00001 -0.00003 0.00007 0.00004 2.97111 R26 3.00761 0.00000 0.00004 -0.00008 -0.00003 3.00758 R27 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R28 2.91280 0.00001 0.00001 0.00000 0.00001 2.91280 R29 3.57760 0.00000 0.00003 -0.00007 -0.00004 3.57756 R30 3.54100 0.00000 0.00008 -0.00012 -0.00004 3.54096 R31 2.88511 0.00000 0.00002 -0.00002 0.00000 2.88511 R32 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 R33 2.06583 0.00000 0.00000 0.00001 0.00000 2.06583 R34 2.88115 0.00001 0.00001 0.00001 0.00002 2.88116 R35 2.06511 -0.00001 -0.00001 0.00000 -0.00001 2.06510 R36 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R37 2.96642 0.00001 0.00003 -0.00005 -0.00002 2.96640 R38 2.07423 0.00000 0.00000 0.00001 0.00001 2.07424 R39 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R40 2.91629 0.00000 0.00000 0.00000 -0.00001 2.91628 R41 2.06867 0.00000 0.00000 0.00001 0.00001 2.06868 R42 2.05064 0.00000 0.00000 0.00001 0.00001 2.05064 R43 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R44 2.06996 0.00000 0.00000 -0.00001 -0.00001 2.06995 R45 2.06976 0.00000 0.00000 0.00001 0.00000 2.06977 R46 2.05799 0.00000 0.00000 0.00001 0.00000 2.05800 R47 2.06182 -0.00001 0.00000 -0.00001 -0.00001 2.06181 R48 2.06883 0.00000 0.00000 -0.00001 0.00000 2.06883 R49 2.07092 0.00000 0.00000 0.00001 0.00000 2.07092 R50 3.48057 0.00000 -0.00005 0.00008 0.00003 3.48061 R51 2.87755 0.00000 0.00000 0.00002 0.00002 2.87757 R52 2.06623 0.00000 0.00001 -0.00001 -0.00001 2.06622 R53 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R54 3.45323 -0.00001 0.00003 -0.00006 -0.00003 3.45320 R55 2.06735 0.00000 -0.00001 0.00001 0.00000 2.06735 R56 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A1 1.86080 0.00000 -0.00002 0.00001 -0.00001 1.86079 A2 2.21963 -0.00002 0.00001 -0.00007 -0.00005 2.21957 A3 2.16255 0.00001 0.00001 0.00004 0.00005 2.16260 A4 1.81248 0.00000 -0.00001 0.00002 0.00001 1.81249 A5 1.96587 -0.00001 -0.00002 -0.00007 -0.00009 1.96578 A6 1.91822 0.00001 0.00003 0.00003 0.00007 1.91828 A7 1.95277 0.00000 -0.00002 0.00000 -0.00002 1.95275 A8 1.94380 0.00000 0.00002 0.00004 0.00006 1.94386 A9 1.87180 0.00000 -0.00001 -0.00001 -0.00002 1.87178 A10 1.81061 0.00000 0.00002 0.00003 0.00005 1.81066 A11 1.94787 0.00000 0.00000 0.00002 0.00001 1.94788 A12 1.94808 0.00001 -0.00001 0.00003 0.00002 1.94810 A13 1.92137 -0.00001 -0.00001 -0.00006 -0.00007 1.92130 A14 1.95402 0.00000 0.00001 0.00001 0.00002 1.95404 A15 1.88246 0.00000 0.00000 -0.00002 -0.00002 1.88244 A16 1.78776 0.00001 0.00003 0.00010 0.00012 1.78789 A17 1.94838 -0.00001 -0.00003 -0.00007 -0.00011 1.94828 A18 1.95768 0.00001 0.00003 -0.00001 0.00003 1.95771 A19 1.98487 0.00000 -0.00001 -0.00010 -0.00011 1.98476 A20 1.92504 0.00000 0.00001 0.00004 0.00006 1.92510 A21 1.86228 0.00000 -0.00003 0.00004 0.00001 1.86229 A22 1.67235 0.00000 -0.00001 0.00004 0.00003 1.67238 A23 2.03897 0.00001 0.00001 -0.00005 -0.00004 2.03893 A24 1.96201 0.00000 0.00001 -0.00001 -0.00001 1.96201 A25 1.99755 -0.00001 0.00000 -0.00005 -0.00005 1.99750 A26 1.93046 0.00001 0.00001 0.00009 0.00010 1.93056 A27 1.86029 -0.00001 -0.00002 0.00000 -0.00002 1.86028 A28 2.04408 -0.00001 -0.00003 -0.00008 -0.00011 2.04397 A29 1.91852 0.00001 0.00001 0.00003 0.00004 1.91856 A30 1.85544 0.00000 0.00000 -0.00001 0.00000 1.85543 A31 1.95214 0.00001 -0.00001 0.00006 0.00004 1.95218 A32 1.81167 0.00000 0.00001 0.00000 0.00001 1.81168 A33 1.86812 0.00000 0.00003 -0.00001 0.00003 1.86815 A34 2.19602 0.00000 -0.00002 0.00002 -0.00001 2.19601 A35 2.05635 0.00000 0.00000 0.00002 0.00002 2.05637 A36 2.02464 0.00000 0.00002 -0.00004 -0.00002 2.02462 A37 2.01178 0.00000 0.00002 0.00000 0.00002 2.01180 A38 1.92474 -0.00001 0.00005 -0.00012 -0.00007 1.92466 A39 1.91379 0.00000 -0.00006 0.00008 0.00002 1.91381 A40 1.87426 0.00001 0.00001 -0.00003 -0.00002 1.87423 A41 1.87442 0.00000 0.00000 0.00003 0.00003 1.87445 A42 1.85803 0.00000 -0.00002 0.00004 0.00002 1.85805 A43 2.16971 0.00001 -0.00002 0.00002 0.00001 2.16972 A44 2.05571 -0.00003 -0.00003 -0.00004 -0.00006 2.05565 A45 2.04870 0.00003 0.00003 0.00001 0.00005 2.04875 A46 1.92527 0.00000 0.00000 0.00001 0.00001 1.92528 A47 2.03408 0.00000 -0.00001 0.00004 0.00003 2.03411 A48 1.86791 0.00001 0.00005 -0.00008 -0.00002 1.86789 A49 2.03301 0.00001 -0.00003 0.00006 0.00003 2.03304 A50 1.79341 -0.00001 0.00000 -0.00005 -0.00004 1.79337 A51 1.77801 0.00000 0.00000 -0.00002 -0.00002 1.77798 A52 1.94950 0.00000 0.00003 -0.00006 -0.00003 1.94948 A53 2.00493 0.00000 0.00000 -0.00002 -0.00001 2.00491 A54 1.86076 0.00000 -0.00002 0.00004 0.00002 1.86078 A55 1.89687 0.00001 0.00002 -0.00003 -0.00001 1.89686 A56 1.88820 0.00000 -0.00004 0.00006 0.00001 1.88822 A57 1.85785 0.00000 0.00000 0.00002 0.00002 1.85788 A58 1.96069 0.00000 0.00001 0.00001 0.00002 1.96071 A59 1.88253 0.00000 -0.00001 0.00000 -0.00001 1.88251 A60 1.90580 0.00000 -0.00001 0.00001 -0.00001 1.90579 A61 1.89863 0.00000 -0.00001 0.00002 0.00002 1.89865 A62 1.94461 0.00000 0.00002 -0.00003 0.00000 1.94460 A63 1.86823 0.00000 0.00000 -0.00001 -0.00001 1.86822 A64 1.90028 0.00000 0.00000 0.00003 0.00003 1.90030 A65 1.93145 0.00000 0.00000 0.00001 0.00001 1.93145 A66 1.91226 0.00000 0.00003 -0.00005 -0.00002 1.91224 A67 1.93638 0.00000 -0.00002 0.00000 -0.00001 1.93637 A68 1.90828 0.00000 0.00000 0.00000 0.00000 1.90828 A69 1.87496 0.00000 -0.00001 0.00001 0.00000 1.87496 A70 2.02231 0.00001 0.00003 -0.00001 0.00002 2.02233 A71 1.88726 0.00000 -0.00003 0.00003 0.00000 1.88726 A72 1.93795 0.00000 0.00002 -0.00001 0.00001 1.93796 A73 1.86852 0.00000 -0.00002 0.00000 -0.00002 1.86850 A74 1.88969 0.00000 0.00000 -0.00002 -0.00001 1.88968 A75 1.84920 0.00000 -0.00001 0.00000 -0.00001 1.84920 A76 1.96712 0.00001 -0.00003 0.00013 0.00009 1.96721 A77 1.83202 0.00001 0.00004 -0.00003 0.00001 1.83203 A78 1.99155 -0.00001 -0.00002 -0.00006 -0.00008 1.99148 A79 1.94407 -0.00001 0.00005 -0.00008 -0.00003 1.94405 A80 1.90085 0.00001 0.00002 -0.00004 -0.00002 1.90083 A81 1.82235 0.00000 -0.00005 0.00007 0.00001 1.82236 A82 1.93291 0.00000 -0.00001 0.00000 -0.00001 1.93290 A83 1.97859 0.00000 0.00003 -0.00005 -0.00002 1.97857 A84 1.91187 0.00000 -0.00001 0.00001 0.00000 1.91187 A85 1.88825 0.00000 -0.00001 0.00002 0.00001 1.88826 A86 1.86992 0.00000 0.00000 0.00001 0.00001 1.86993 A87 1.87840 0.00000 0.00000 0.00002 0.00002 1.87841 A88 1.91660 0.00000 0.00000 -0.00003 -0.00003 1.91657 A89 1.93079 0.00000 0.00000 0.00002 0.00002 1.93081 A90 1.98334 0.00000 -0.00001 0.00000 -0.00001 1.98333 A91 1.87571 0.00000 0.00000 0.00001 0.00001 1.87572 A92 1.87664 0.00000 0.00000 0.00001 0.00001 1.87664 A93 1.87682 0.00000 0.00001 0.00000 0.00001 1.87683 A94 1.98279 0.00000 0.00000 0.00003 0.00003 1.98282 A95 1.91362 0.00000 0.00001 -0.00005 -0.00004 1.91358 A96 1.92637 0.00000 -0.00001 0.00002 0.00002 1.92639 A97 1.87386 0.00000 0.00000 -0.00001 -0.00001 1.87385 A98 1.88158 0.00000 0.00001 0.00000 0.00001 1.88159 A99 1.88227 0.00000 0.00000 0.00000 0.00000 1.88227 A100 1.71368 0.00000 0.00001 0.00000 0.00001 1.71369 A101 1.90760 -0.00001 -0.00001 0.00000 -0.00002 1.90758 A102 1.91094 0.00000 0.00005 -0.00008 -0.00003 1.91090 A103 1.87386 0.00000 -0.00002 0.00002 0.00000 1.87385 A104 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A105 1.94403 0.00000 -0.00001 0.00006 0.00005 1.94408 A106 1.90002 0.00000 0.00000 0.00001 0.00001 1.90003 A107 1.86350 0.00000 -0.00001 0.00004 0.00003 1.86353 A108 1.95160 0.00000 0.00000 0.00001 0.00001 1.95161 A109 1.94494 0.00000 0.00001 -0.00004 -0.00004 1.94491 A110 1.87642 0.00000 -0.00003 0.00006 0.00003 1.87645 A111 1.92698 0.00000 0.00001 -0.00002 -0.00001 1.92697 A112 1.89916 0.00000 0.00002 -0.00004 -0.00002 1.89914 A113 1.66858 0.00000 0.00002 -0.00001 0.00001 1.66859 D1 0.46639 0.00001 0.00019 0.00017 0.00036 0.46675 D2 2.58258 0.00000 0.00015 0.00014 0.00029 2.58287 D3 -1.61470 0.00000 0.00015 0.00010 0.00025 -1.61445 D4 -2.38051 0.00001 0.00017 0.00022 0.00039 -2.38013 D5 -0.26433 0.00000 0.00013 0.00019 0.00032 -0.26401 D6 1.82158 0.00000 0.00013 0.00015 0.00028 1.82186 D7 -0.82704 0.00000 -0.00008 0.00003 -0.00005 -0.82709 D8 -2.94207 0.00001 -0.00008 0.00009 0.00001 -2.94206 D9 1.18242 0.00001 -0.00007 0.00014 0.00008 1.18249 D10 2.03197 0.00000 -0.00006 -0.00003 -0.00010 2.03188 D11 -0.08306 0.00000 -0.00006 0.00002 -0.00004 -0.08309 D12 -2.24175 0.00001 -0.00005 0.00008 0.00003 -2.24172 D13 0.09358 0.00000 0.00008 -0.00008 0.00001 0.09359 D14 3.11073 0.00000 0.00011 -0.00010 0.00000 3.11074 D15 -2.70605 0.00000 0.00007 -0.00001 0.00005 -2.70600 D16 0.31110 0.00000 0.00009 -0.00004 0.00005 0.31115 D17 0.11043 -0.00001 -0.00021 -0.00030 -0.00051 0.10993 D18 -1.95772 0.00000 -0.00021 -0.00025 -0.00046 -1.95818 D19 2.21752 -0.00001 -0.00019 -0.00025 -0.00045 2.21707 D20 -2.01450 0.00000 -0.00017 -0.00022 -0.00039 -2.01489 D21 2.20053 0.00000 -0.00017 -0.00017 -0.00034 2.20019 D22 0.09258 0.00000 -0.00016 -0.00018 -0.00034 0.09225 D23 2.17395 0.00000 -0.00016 -0.00023 -0.00040 2.17356 D24 0.10579 0.00000 -0.00016 -0.00018 -0.00034 0.10545 D25 -2.00215 0.00000 -0.00015 -0.00019 -0.00034 -2.00249 D26 -0.62442 0.00001 0.00017 0.00032 0.00049 -0.62393 D27 1.50575 0.00001 0.00016 0.00022 0.00038 1.50613 D28 -2.68832 0.00001 0.00012 0.00022 0.00034 -2.68799 D29 1.46193 0.00001 0.00017 0.00033 0.00050 1.46242 D30 -2.69109 0.00001 0.00016 0.00023 0.00038 -2.69070 D31 -0.60198 0.00000 0.00012 0.00022 0.00034 -0.60164 D32 -2.72749 0.00000 0.00016 0.00027 0.00043 -2.72706 D33 -0.59732 0.00001 0.00015 0.00017 0.00032 -0.59700 D34 1.49179 0.00000 0.00011 0.00016 0.00028 1.49207 D35 0.87512 -0.00001 -0.00006 -0.00021 -0.00027 0.87485 D36 3.02185 -0.00001 -0.00005 -0.00027 -0.00032 3.02153 D37 -1.15999 -0.00001 -0.00007 -0.00024 -0.00031 -1.16030 D38 -1.23000 0.00000 -0.00003 -0.00014 -0.00016 -1.23017 D39 0.91673 0.00000 -0.00002 -0.00019 -0.00022 0.91651 D40 3.01808 0.00000 -0.00004 -0.00016 -0.00020 3.01787 D41 2.96198 0.00000 0.00000 -0.00015 -0.00014 2.96184 D42 -1.17447 0.00001 0.00001 -0.00021 -0.00019 -1.17466 D43 0.92688 0.00000 0.00000 -0.00018 -0.00018 0.92670 D44 -0.67164 0.00001 0.00003 0.00036 0.00039 -0.67126 D45 -2.92446 0.00000 0.00007 0.00032 0.00038 -2.92407 D46 1.34263 0.00000 0.00002 0.00031 0.00033 1.34297 D47 1.34062 0.00001 0.00004 0.00037 0.00040 1.34102 D48 -0.91220 0.00000 0.00008 0.00032 0.00040 -0.91180 D49 -2.92829 0.00000 0.00003 0.00032 0.00035 -2.92794 D50 -2.81617 0.00001 0.00003 0.00038 0.00041 -2.81576 D51 1.21420 0.00000 0.00007 0.00034 0.00041 1.21461 D52 -0.80190 0.00000 0.00002 0.00034 0.00036 -0.80154 D53 3.08265 0.00000 0.00012 -0.00016 -0.00003 3.08262 D54 -1.13299 0.00000 0.00013 -0.00016 -0.00003 -1.13302 D55 0.98012 0.00000 0.00013 -0.00015 -0.00002 0.98010 D56 1.14924 0.00000 0.00013 -0.00014 -0.00001 1.14923 D57 -3.06640 0.00000 0.00013 -0.00014 -0.00001 -3.06641 D58 -0.95329 0.00000 0.00013 -0.00013 0.00001 -0.95329 D59 -0.99065 0.00000 0.00013 -0.00022 -0.00009 -0.99073 D60 1.07690 0.00000 0.00013 -0.00022 -0.00009 1.07681 D61 -3.09318 0.00000 0.00013 -0.00020 -0.00007 -3.09325 D62 -0.79997 0.00000 0.00004 0.00033 0.00038 -0.79959 D63 1.29651 0.00000 0.00005 0.00030 0.00035 1.29686 D64 -2.91561 0.00000 0.00004 0.00029 0.00033 -2.91528 D65 1.04657 0.00001 0.00005 0.00042 0.00046 1.04704 D66 -3.14013 0.00000 0.00005 0.00039 0.00044 -3.13970 D67 -1.06907 0.00000 0.00005 0.00037 0.00042 -1.06865 D68 -3.05514 0.00000 0.00004 0.00041 0.00045 -3.05470 D69 -0.95867 0.00000 0.00004 0.00038 0.00042 -0.95824 D70 1.11240 0.00000 0.00004 0.00037 0.00040 1.11280 D71 -2.11939 -0.00001 -0.00015 -0.00001 -0.00016 -2.11954 D72 1.17060 -0.00001 -0.00004 -0.00002 -0.00006 1.17053 D73 0.11736 -0.00001 -0.00018 0.00003 -0.00016 0.11721 D74 -2.87584 0.00000 -0.00007 0.00001 -0.00006 -2.87590 D75 2.12549 0.00000 -0.00014 0.00004 -0.00010 2.12539 D76 -0.86771 0.00000 -0.00003 0.00003 -0.00001 -0.86772 D77 1.68000 0.00000 0.00016 -0.00026 -0.00010 1.67990 D78 -2.47772 0.00000 0.00022 -0.00039 -0.00017 -2.47789 D79 -0.43719 -0.00001 0.00019 -0.00037 -0.00018 -0.43736 D80 -1.33915 0.00000 0.00014 -0.00024 -0.00010 -1.33925 D81 0.78632 0.00000 0.00020 -0.00037 -0.00017 0.78615 D82 2.82685 -0.00001 0.00017 -0.00034 -0.00017 2.82668 D83 -2.63027 -0.00001 -0.00016 0.00024 0.00008 -2.63019 D84 -0.26083 0.00000 -0.00022 0.00039 0.00016 -0.26067 D85 1.71436 0.00000 -0.00019 0.00033 0.00014 1.71450 D86 1.50047 0.00000 -0.00024 0.00042 0.00018 1.50065 D87 -2.41328 0.00000 -0.00031 0.00057 0.00026 -2.41301 D88 -0.43809 0.00000 -0.00028 0.00051 0.00024 -0.43785 D89 -0.49191 -0.00001 -0.00022 0.00037 0.00015 -0.49176 D90 1.87753 0.00000 -0.00029 0.00052 0.00023 1.87776 D91 -2.43046 0.00000 -0.00026 0.00046 0.00020 -2.43026 D92 2.29519 0.00001 0.00003 -0.00022 -0.00019 2.29500 D93 -1.86911 0.00001 0.00010 -0.00026 -0.00017 -1.86927 D94 0.11527 0.00000 0.00005 -0.00023 -0.00018 0.11509 D95 -0.99425 0.00000 -0.00009 -0.00021 -0.00030 -0.99455 D96 1.12464 0.00000 -0.00002 -0.00025 -0.00027 1.12437 D97 3.10902 -0.00001 -0.00007 -0.00022 -0.00029 3.10873 D98 3.10306 0.00000 -0.00009 0.00022 0.00013 3.10319 D99 0.93244 0.00000 -0.00014 0.00032 0.00018 0.93262 D100 -1.12087 0.00000 -0.00014 0.00028 0.00014 -1.12073 D101 0.73310 0.00000 -0.00003 0.00008 0.00004 0.73314 D102 -1.43752 0.00000 -0.00009 0.00018 0.00010 -1.43742 D103 2.79235 0.00000 -0.00008 0.00014 0.00006 2.79241 D104 -1.19361 0.00000 -0.00002 0.00011 0.00008 -1.19352 D105 2.91896 0.00000 -0.00008 0.00021 0.00014 2.91910 D106 0.86565 0.00000 -0.00007 0.00017 0.00010 0.86575 D107 -0.89336 0.00001 0.00022 -0.00032 -0.00009 -0.89345 D108 -2.94729 0.00000 0.00016 -0.00031 -0.00014 -2.94743 D109 1.33525 0.00000 0.00019 -0.00032 -0.00014 1.33512 D110 1.42843 0.00001 0.00017 -0.00018 -0.00001 1.42842 D111 -0.62550 0.00000 0.00011 -0.00017 -0.00006 -0.62556 D112 -2.62614 0.00000 0.00014 -0.00019 -0.00006 -2.62620 D113 -2.91913 0.00000 0.00016 -0.00023 -0.00006 -2.91919 D114 1.31013 -0.00001 0.00010 -0.00022 -0.00011 1.31001 D115 -0.69051 0.00000 0.00013 -0.00024 -0.00011 -0.69062 D116 -0.96290 0.00000 -0.00004 0.00008 0.00004 -0.96286 D117 1.12938 0.00000 -0.00005 0.00012 0.00006 1.12944 D118 -3.12940 0.00000 -0.00007 0.00010 0.00003 -3.12937 D119 1.26703 0.00000 0.00000 -0.00001 -0.00001 1.26702 D120 -2.92387 0.00000 -0.00001 0.00002 0.00001 -2.92386 D121 -0.89946 0.00000 -0.00002 0.00001 -0.00002 -0.89948 D122 -3.00564 0.00000 -0.00001 0.00003 0.00002 -3.00562 D123 -0.91336 0.00000 -0.00002 0.00006 0.00004 -0.91332 D124 1.11105 0.00000 -0.00003 0.00005 0.00001 1.11106 D125 -2.17673 0.00000 0.00028 -0.00030 -0.00003 -2.17675 D126 1.90835 0.00000 0.00022 -0.00018 0.00003 1.90839 D127 -0.12177 0.00000 0.00026 -0.00025 0.00001 -0.12176 D128 2.66589 0.00000 -0.00021 0.00019 -0.00002 2.66587 D129 -1.51812 -0.00001 -0.00021 0.00017 -0.00004 -1.51816 D130 0.51780 0.00000 -0.00021 0.00018 -0.00003 0.51777 D131 1.08686 0.00000 -0.00001 -0.00005 -0.00007 1.08680 D132 -1.04578 0.00000 0.00001 -0.00008 -0.00008 -1.04586 D133 -3.11010 0.00000 0.00000 -0.00007 -0.00007 -3.11017 D134 -0.99603 0.00000 0.00000 -0.00007 -0.00007 -0.99610 D135 -3.12868 0.00000 0.00002 -0.00011 -0.00008 -3.12876 D136 1.09019 0.00000 0.00002 -0.00009 -0.00007 1.09012 D137 -3.05151 0.00000 -0.00001 -0.00006 -0.00007 -3.05158 D138 1.09903 0.00000 0.00001 -0.00009 -0.00007 1.09895 D139 -0.96529 0.00000 0.00001 -0.00007 -0.00007 -0.96536 D140 -0.99856 0.00000 0.00010 -0.00005 0.00005 -0.99852 D141 1.09797 0.00000 0.00008 -0.00004 0.00004 1.09801 D142 3.11966 0.00000 0.00006 -0.00002 0.00004 3.11971 D143 1.13110 0.00000 0.00009 -0.00002 0.00007 1.13117 D144 -3.05555 0.00000 0.00006 0.00000 0.00006 -3.05549 D145 -1.03386 0.00000 0.00005 0.00001 0.00006 -1.03380 D146 -3.08725 0.00000 0.00007 -0.00001 0.00006 -3.08720 D147 -0.99072 0.00000 0.00005 0.00001 0.00005 -0.99067 D148 1.03097 0.00000 0.00003 0.00002 0.00005 1.03103 D149 -1.36667 -0.00001 -0.00014 0.00004 -0.00009 -1.36677 D150 0.76725 0.00000 -0.00013 0.00013 0.00001 0.76726 D151 2.81606 0.00000 -0.00011 0.00009 -0.00002 2.81604 D152 2.80986 -0.00001 -0.00011 0.00001 -0.00010 2.80976 D153 -1.33940 0.00000 -0.00010 0.00010 0.00000 -1.33940 D154 0.70941 0.00000 -0.00008 0.00006 -0.00002 0.70938 D155 0.82313 -0.00001 -0.00009 0.00001 -0.00008 0.82305 D156 2.95705 0.00000 -0.00008 0.00010 0.00002 2.95707 D157 -1.27733 0.00001 -0.00007 0.00006 0.00000 -1.27733 D158 -1.05954 0.00000 0.00018 0.00037 0.00055 -1.05899 D159 1.06664 0.00000 0.00018 0.00035 0.00054 1.06718 D160 -3.11831 0.00000 0.00019 0.00035 0.00054 -3.11777 D161 3.00893 0.00000 0.00022 0.00027 0.00049 3.00942 D162 -1.14808 0.00000 0.00023 0.00026 0.00049 -1.14760 D163 0.95015 0.00000 0.00024 0.00025 0.00049 0.95064 D164 0.93058 0.00000 0.00018 0.00034 0.00053 0.93110 D165 3.05675 0.00000 0.00019 0.00033 0.00052 3.05727 D166 -1.12820 0.00000 0.00020 0.00032 0.00052 -1.12768 D167 -0.43074 0.00000 -0.00023 0.00027 0.00003 -0.43071 D168 1.68141 0.00000 -0.00021 0.00021 0.00000 1.68141 D169 -2.54169 0.00000 -0.00020 0.00019 -0.00001 -2.54170 D170 0.84279 0.00000 0.00012 -0.00017 -0.00005 0.84273 D171 2.89062 0.00000 0.00008 -0.00007 0.00001 2.89063 D172 -1.26270 0.00000 0.00011 -0.00015 -0.00004 -1.26275 D173 -1.25989 0.00000 0.00006 -0.00007 0.00000 -1.25989 D174 0.78795 0.00000 0.00002 0.00003 0.00006 0.78801 D175 2.91781 0.00000 0.00006 -0.00005 0.00001 2.91782 D176 2.91048 0.00000 0.00008 -0.00012 -0.00004 2.91044 D177 -1.32487 0.00000 0.00004 -0.00002 0.00002 -1.32485 D178 0.80499 0.00000 0.00007 -0.00010 -0.00003 0.80496 D179 -0.83872 0.00000 0.00007 -0.00002 0.00005 -0.83867 D180 -2.93557 0.00000 0.00009 -0.00009 0.00000 -2.93557 D181 1.27822 0.00000 0.00008 -0.00006 0.00002 1.27823 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.320258D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5255 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3402 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5604 -DE/DX = 0.0 ! ! R5 R(2,24) 1.0893 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5486 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0928 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0893 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5719 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5682 -DE/DX = 0.0 ! ! R12 R(4,28) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,17) 1.5323 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5494 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5429 -DE/DX = 0.0 ! ! R16 R(6,29) 1.0895 -DE/DX = 0.0 ! ! R17 R(6,30) 1.0959 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0869 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5805 -DE/DX = 0.0 ! ! R21 R(8,32) 1.0934 -DE/DX = 0.0 ! ! R22 R(8,33) 1.091 -DE/DX = 0.0 ! ! R23 R(9,15) 1.5468 -DE/DX = 0.0 ! ! R24 R(9,19) 1.225 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R26 R(10,15) 1.5916 -DE/DX = 0.0 ! ! R27 R(10,34) 1.0983 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5414 -DE/DX = 0.0 ! ! R29 R(11,20) 1.8932 -DE/DX = 0.0 ! ! R30 R(11,23) 1.8738 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5267 -DE/DX = 0.0 ! ! R32 R(12,35) 1.0981 -DE/DX = 0.0 ! ! R33 R(12,36) 1.0932 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5246 -DE/DX = 0.0 ! ! R35 R(13,37) 1.0928 -DE/DX = 0.0 ! ! R36 R(13,38) 1.0964 -DE/DX = 0.0 ! ! R37 R(14,15) 1.5698 -DE/DX = 0.0 ! ! R38 R(14,39) 1.0976 -DE/DX = 0.0 ! ! R39 R(14,40) 1.0972 -DE/DX = 0.0 ! ! R40 R(15,16) 1.5432 -DE/DX = 0.0 ! ! R41 R(16,41) 1.0947 -DE/DX = 0.0 ! ! R42 R(16,42) 1.0852 -DE/DX = 0.0 ! ! R43 R(16,43) 1.0944 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0954 -DE/DX = 0.0 ! ! R45 R(17,45) 1.0953 -DE/DX = 0.0 ! ! R46 R(17,46) 1.089 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0911 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0948 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0959 -DE/DX = 0.0 ! ! R50 R(20,21) 1.8418 -DE/DX = 0.0 ! ! R51 R(21,22) 1.5227 -DE/DX = 0.0 ! ! R52 R(21,50) 1.0934 -DE/DX = 0.0 ! ! R53 R(21,51) 1.0946 -DE/DX = 0.0 ! ! R54 R(22,23) 1.8274 -DE/DX = 0.0 ! ! R55 R(22,52) 1.094 -DE/DX = 0.0 ! ! R56 R(22,53) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6158 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.1752 -DE/DX = 0.0 ! ! A3 A(5,1,7) 123.9051 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.8476 -DE/DX = 0.0 ! ! A5 A(1,2,24) 112.6363 -DE/DX = 0.0 ! ! A6 A(1,2,25) 109.9058 -DE/DX = 0.0 ! ! A7 A(3,2,24) 111.8856 -DE/DX = 0.0 ! ! A8 A(3,2,25) 111.3716 -DE/DX = 0.0 ! ! A9 A(24,2,25) 107.2462 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.7406 -DE/DX = 0.0 ! ! A11 A(2,3,26) 111.6045 -DE/DX = 0.0 ! ! A12 A(2,3,27) 111.6169 -DE/DX = 0.0 ! ! A13 A(4,3,26) 110.0865 -DE/DX = 0.0 ! ! A14 A(4,3,27) 111.957 -DE/DX = 0.0 ! ! A15 A(26,3,27) 107.8569 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.4311 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.6341 -DE/DX = 0.0 ! ! A18 A(3,4,28) 112.1668 -DE/DX = 0.0 ! ! A19 A(5,4,6) 113.7249 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.2968 -DE/DX = 0.0 ! ! A21 A(6,4,28) 106.701 -DE/DX = 0.0 ! ! A22 A(1,5,4) 95.8186 -DE/DX = 0.0 ! ! A23 A(1,5,17) 116.8243 -DE/DX = 0.0 ! ! A24 A(1,5,18) 112.415 -DE/DX = 0.0 ! ! A25 A(4,5,17) 114.4512 -DE/DX = 0.0 ! ! A26 A(4,5,18) 110.6073 -DE/DX = 0.0 ! ! A27 A(17,5,18) 106.587 -DE/DX = 0.0 ! ! A28 A(4,6,9) 117.117 -DE/DX = 0.0 ! ! A29 A(4,6,29) 109.923 -DE/DX = 0.0 ! ! A30 A(4,6,30) 106.3088 -DE/DX = 0.0 ! ! A31 A(9,6,29) 111.8495 -DE/DX = 0.0 ! ! A32 A(9,6,30) 103.8013 -DE/DX = 0.0 ! ! A33 A(29,6,30) 107.0356 -DE/DX = 0.0 ! ! A34 A(1,7,8) 125.8226 -DE/DX = 0.0 ! ! A35 A(1,7,31) 117.8201 -DE/DX = 0.0 ! ! A36 A(8,7,31) 116.0032 -DE/DX = 0.0 ! ! A37 A(7,8,10) 115.2664 -DE/DX = 0.0 ! ! A38 A(7,8,32) 110.2792 -DE/DX = 0.0 ! ! A39 A(7,8,33) 109.6518 -DE/DX = 0.0 ! ! A40 A(10,8,32) 107.3869 -DE/DX = 0.0 ! ! A41 A(10,8,33) 107.3965 -DE/DX = 0.0 ! ! A42 A(32,8,33) 106.4572 -DE/DX = 0.0 ! ! A43 A(6,9,15) 124.3152 -DE/DX = 0.0 ! ! A44 A(6,9,19) 117.7834 -DE/DX = 0.0 ! ! A45 A(15,9,19) 117.382 -DE/DX = 0.0 ! ! A46 A(8,10,11) 110.3101 -DE/DX = 0.0 ! ! A47 A(8,10,15) 116.5444 -DE/DX = 0.0 ! ! A48 A(8,10,34) 107.0235 -DE/DX = 0.0 ! ! A49 A(11,10,15) 116.4828 -DE/DX = 0.0 ! ! A50 A(11,10,34) 102.7549 -DE/DX = 0.0 ! ! A51 A(15,10,34) 101.8723 -DE/DX = 0.0 ! ! A52 A(10,11,12) 111.6984 -DE/DX = 0.0 ! ! A53 A(10,11,20) 114.8739 -DE/DX = 0.0 ! ! A54 A(10,11,23) 106.6136 -DE/DX = 0.0 ! ! A55 A(12,11,20) 108.6829 -DE/DX = 0.0 ! ! A56 A(12,11,23) 108.186 -DE/DX = 0.0 ! ! A57 A(20,11,23) 106.4472 -DE/DX = 0.0 ! ! A58 A(11,12,13) 112.3392 -DE/DX = 0.0 ! ! A59 A(11,12,35) 107.8608 -DE/DX = 0.0 ! ! A60 A(11,12,36) 109.1944 -DE/DX = 0.0 ! ! A61 A(13,12,35) 108.7837 -DE/DX = 0.0 ! ! A62 A(13,12,36) 111.4178 -DE/DX = 0.0 ! ! A63 A(35,12,36) 107.0418 -DE/DX = 0.0 ! ! A64 A(12,13,14) 108.8778 -DE/DX = 0.0 ! ! A65 A(12,13,37) 110.6638 -DE/DX = 0.0 ! ! A66 A(12,13,38) 109.5644 -DE/DX = 0.0 ! ! A67 A(14,13,37) 110.9462 -DE/DX = 0.0 ! ! A68 A(14,13,38) 109.3365 -DE/DX = 0.0 ! ! A69 A(37,13,38) 107.4272 -DE/DX = 0.0 ! ! A70 A(13,14,15) 115.8697 -DE/DX = 0.0 ! ! A71 A(13,14,39) 108.132 -DE/DX = 0.0 ! ! A72 A(13,14,40) 111.0364 -DE/DX = 0.0 ! ! A73 A(15,14,39) 107.0584 -DE/DX = 0.0 ! ! A74 A(15,14,40) 108.2715 -DE/DX = 0.0 ! ! A75 A(39,14,40) 105.9515 -DE/DX = 0.0 ! ! A76 A(9,15,10) 112.7075 -DE/DX = 0.0 ! ! A77 A(9,15,14) 104.9671 -DE/DX = 0.0 ! ! A78 A(9,15,16) 114.1077 -DE/DX = 0.0 ! ! A79 A(10,15,14) 111.3872 -DE/DX = 0.0 ! ! A80 A(10,15,16) 108.9104 -DE/DX = 0.0 ! ! A81 A(14,15,16) 104.4127 -DE/DX = 0.0 ! ! A82 A(15,16,41) 110.7477 -DE/DX = 0.0 ! ! A83 A(15,16,42) 113.3647 -DE/DX = 0.0 ! ! A84 A(15,16,43) 109.5422 -DE/DX = 0.0 ! ! A85 A(41,16,42) 108.1888 -DE/DX = 0.0 ! ! A86 A(41,16,43) 107.1386 -DE/DX = 0.0 ! ! A87 A(42,16,43) 107.6243 -DE/DX = 0.0 ! ! A88 A(5,17,44) 109.8133 -DE/DX = 0.0 ! ! A89 A(5,17,45) 110.6263 -DE/DX = 0.0 ! ! A90 A(5,17,46) 113.6369 -DE/DX = 0.0 ! ! A91 A(44,17,45) 107.4703 -DE/DX = 0.0 ! ! A92 A(44,17,46) 107.5234 -DE/DX = 0.0 ! ! A93 A(45,17,46) 107.5339 -DE/DX = 0.0 ! ! A94 A(5,18,47) 113.6055 -DE/DX = 0.0 ! ! A95 A(5,18,48) 109.6424 -DE/DX = 0.0 ! ! A96 A(5,18,49) 110.373 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.3645 -DE/DX = 0.0 ! ! A98 A(47,18,49) 107.8068 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.8464 -DE/DX = 0.0 ! ! A100 A(11,20,21) 98.1868 -DE/DX = 0.0 ! ! A101 A(20,21,22) 109.2972 -DE/DX = 0.0 ! ! A102 A(20,21,50) 109.4885 -DE/DX = 0.0 ! ! A103 A(20,21,51) 107.3642 -DE/DX = 0.0 ! ! A104 A(22,21,50) 110.3792 -DE/DX = 0.0 ! ! A105 A(22,21,51) 111.3849 -DE/DX = 0.0 ! ! A106 A(50,21,51) 108.8632 -DE/DX = 0.0 ! ! A107 A(21,22,23) 106.7706 -DE/DX = 0.0 ! ! A108 A(21,22,52) 111.8187 -DE/DX = 0.0 ! ! A109 A(21,22,53) 111.437 -DE/DX = 0.0 ! ! A110 A(23,22,52) 107.511 -DE/DX = 0.0 ! ! A111 A(23,22,53) 110.4076 -DE/DX = 0.0 ! ! A112 A(52,22,53) 108.8139 -DE/DX = 0.0 ! ! A113 A(11,23,22) 95.6027 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 26.7223 -DE/DX = 0.0 ! ! D2 D(5,1,2,24) 147.9707 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -92.5154 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -136.3934 -DE/DX = 0.0 ! ! D5 D(7,1,2,24) -15.1451 -DE/DX = 0.0 ! ! D6 D(7,1,2,25) 104.3689 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -47.3862 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -168.5683 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) 67.7475 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 116.4233 -DE/DX = 0.0 ! ! D11 D(7,1,5,17) -4.7588 -DE/DX = 0.0 ! ! D12 D(7,1,5,18) -128.443 -DE/DX = 0.0 ! ! D13 D(2,1,7,8) 5.3618 -DE/DX = 0.0 ! ! D14 D(2,1,7,31) 178.2319 -DE/DX = 0.0 ! ! D15 D(5,1,7,8) -155.0455 -DE/DX = 0.0 ! ! D16 D(5,1,7,31) 17.8246 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 6.3275 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) -112.1692 -DE/DX = 0.0 ! ! D19 D(1,2,3,27) 127.0543 -DE/DX = 0.0 ! ! D20 D(24,2,3,4) -115.4224 -DE/DX = 0.0 ! ! D21 D(24,2,3,26) 126.081 -DE/DX = 0.0 ! ! D22 D(24,2,3,27) 5.3045 -DE/DX = 0.0 ! ! D23 D(25,2,3,4) 124.5582 -DE/DX = 0.0 ! ! D24 D(25,2,3,26) 6.0615 -DE/DX = 0.0 ! ! D25 D(25,2,3,27) -114.715 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -35.7764 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) 86.2733 -DE/DX = 0.0 ! ! D28 D(2,3,4,28) -154.0296 -DE/DX = 0.0 ! ! D29 D(26,3,4,5) 83.7623 -DE/DX = 0.0 ! ! D30 D(26,3,4,6) -154.188 -DE/DX = 0.0 ! ! D31 D(26,3,4,28) -34.4908 -DE/DX = 0.0 ! ! D32 D(27,3,4,5) -156.2734 -DE/DX = 0.0 ! ! D33 D(27,3,4,6) -34.2238 -DE/DX = 0.0 ! ! D34 D(27,3,4,28) 85.4734 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.1405 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 173.1391 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -66.4626 -DE/DX = 0.0 ! ! D38 D(6,4,5,1) -70.4739 -DE/DX = 0.0 ! ! D39 D(6,4,5,17) 52.5247 -DE/DX = 0.0 ! ! D40 D(6,4,5,18) 172.9231 -DE/DX = 0.0 ! ! D41 D(28,4,5,1) 169.7092 -DE/DX = 0.0 ! ! D42 D(28,4,5,17) -67.2922 -DE/DX = 0.0 ! ! D43 D(28,4,5,18) 53.1062 -DE/DX = 0.0 ! ! D44 D(3,4,6,9) -38.4824 -DE/DX = 0.0 ! ! D45 D(3,4,6,29) -167.5591 -DE/DX = 0.0 ! ! D46 D(3,4,6,30) 76.9272 -DE/DX = 0.0 ! ! D47 D(5,4,6,9) 76.8117 -DE/DX = 0.0 ! ! D48 D(5,4,6,29) -52.265 -DE/DX = 0.0 ! ! D49 D(5,4,6,30) -167.7788 -DE/DX = 0.0 ! ! D50 D(28,4,6,9) -161.3548 -DE/DX = 0.0 ! ! D51 D(28,4,6,29) 69.5685 -DE/DX = 0.0 ! ! D52 D(28,4,6,30) -45.9453 -DE/DX = 0.0 ! ! D53 D(1,5,17,44) 176.623 -DE/DX = 0.0 ! ! D54 D(1,5,17,45) -64.9155 -DE/DX = 0.0 ! ! D55 D(1,5,17,46) 56.1568 -DE/DX = 0.0 ! ! D56 D(4,5,17,44) 65.8465 -DE/DX = 0.0 ! ! D57 D(4,5,17,45) -175.692 -DE/DX = 0.0 ! ! D58 D(4,5,17,46) -54.6198 -DE/DX = 0.0 ! ! D59 D(18,5,17,44) -56.7598 -DE/DX = 0.0 ! ! D60 D(18,5,17,45) 61.7017 -DE/DX = 0.0 ! ! D61 D(18,5,17,46) -177.226 -DE/DX = 0.0 ! ! D62 D(1,5,18,47) -45.8346 -DE/DX = 0.0 ! ! D63 D(1,5,18,48) 74.2847 -DE/DX = 0.0 ! ! D64 D(1,5,18,49) -167.0522 -DE/DX = 0.0 ! ! D65 D(4,5,18,47) 59.9643 -DE/DX = 0.0 ! ! D66 D(4,5,18,48) -179.9164 -DE/DX = 0.0 ! ! D67 D(4,5,18,49) -61.2532 -DE/DX = 0.0 ! ! D68 D(17,5,18,47) -175.0468 -DE/DX = 0.0 ! ! D69 D(17,5,18,48) -54.9275 -DE/DX = 0.0 ! ! D70 D(17,5,18,49) 63.7356 -DE/DX = 0.0 ! ! D71 D(4,6,9,15) -121.4319 -DE/DX = 0.0 ! ! D72 D(4,6,9,19) 67.0703 -DE/DX = 0.0 ! ! D73 D(29,6,9,15) 6.7244 -DE/DX = 0.0 ! ! D74 D(29,6,9,19) -164.7734 -DE/DX = 0.0 ! ! D75 D(30,6,9,15) 121.7815 -DE/DX = 0.0 ! ! D76 D(30,6,9,19) -49.7162 -DE/DX = 0.0 ! ! D77 D(1,7,8,10) 96.2569 -DE/DX = 0.0 ! ! D78 D(1,7,8,32) -141.9626 -DE/DX = 0.0 ! ! D79 D(1,7,8,33) -25.0489 -DE/DX = 0.0 ! ! D80 D(31,7,8,10) -76.7277 -DE/DX = 0.0 ! ! D81 D(31,7,8,32) 45.0528 -DE/DX = 0.0 ! ! D82 D(31,7,8,33) 161.9666 -DE/DX = 0.0 ! ! D83 D(7,8,10,11) -150.7034 -DE/DX = 0.0 ! ! D84 D(7,8,10,15) -14.9446 -DE/DX = 0.0 ! ! D85 D(7,8,10,34) 98.2255 -DE/DX = 0.0 ! ! D86 D(32,8,10,11) 85.9706 -DE/DX = 0.0 ! ! D87 D(32,8,10,15) -138.2706 -DE/DX = 0.0 ! ! D88 D(32,8,10,34) -25.1005 -DE/DX = 0.0 ! ! D89 D(33,8,10,11) -28.1841 -DE/DX = 0.0 ! ! D90 D(33,8,10,15) 107.5747 -DE/DX = 0.0 ! ! D91 D(33,8,10,34) -139.2552 -DE/DX = 0.0 ! ! D92 D(6,9,15,10) 131.5046 -DE/DX = 0.0 ! ! D93 D(6,9,15,14) -107.092 -DE/DX = 0.0 ! ! D94 D(6,9,15,16) 6.6045 -DE/DX = 0.0 ! ! D95 D(19,9,15,10) -56.9663 -DE/DX = 0.0 ! ! D96 D(19,9,15,14) 64.4371 -DE/DX = 0.0 ! ! D97 D(19,9,15,16) 178.1336 -DE/DX = 0.0 ! ! D98 D(8,10,11,12) 177.7922 -DE/DX = 0.0 ! ! D99 D(8,10,11,20) 53.425 -DE/DX = 0.0 ! ! D100 D(8,10,11,23) -64.2212 -DE/DX = 0.0 ! ! D101 D(15,10,11,12) 42.0035 -DE/DX = 0.0 ! ! D102 D(15,10,11,20) -82.3638 -DE/DX = 0.0 ! ! D103 D(15,10,11,23) 159.99 -DE/DX = 0.0 ! ! D104 D(34,10,11,12) -68.3885 -DE/DX = 0.0 ! ! D105 D(34,10,11,20) 167.2442 -DE/DX = 0.0 ! ! D106 D(34,10,11,23) 49.598 -DE/DX = 0.0 ! ! D107 D(8,10,15,9) -51.1858 -DE/DX = 0.0 ! ! D108 D(8,10,15,14) -168.8673 -DE/DX = 0.0 ! ! D109 D(8,10,15,16) 76.5044 -DE/DX = 0.0 ! ! D110 D(11,10,15,9) 81.843 -DE/DX = 0.0 ! ! D111 D(11,10,15,14) -35.8385 -DE/DX = 0.0 ! ! D112 D(11,10,15,16) -150.4668 -DE/DX = 0.0 ! ! D113 D(34,10,15,9) -167.2537 -DE/DX = 0.0 ! ! D114 D(34,10,15,14) 75.0649 -DE/DX = 0.0 ! ! D115 D(34,10,15,16) -39.5634 -DE/DX = 0.0 ! ! D116 D(10,11,12,13) -55.1701 -DE/DX = 0.0 ! ! D117 D(10,11,12,35) 64.7088 -DE/DX = 0.0 ! ! D118 D(10,11,12,36) -179.3013 -DE/DX = 0.0 ! ! D119 D(20,11,12,13) 72.5957 -DE/DX = 0.0 ! ! D120 D(20,11,12,35) -167.5254 -DE/DX = 0.0 ! ! D121 D(20,11,12,36) -51.5355 -DE/DX = 0.0 ! ! D122 D(23,11,12,13) -172.2105 -DE/DX = 0.0 ! ! D123 D(23,11,12,35) -52.3317 -DE/DX = 0.0 ! ! D124 D(23,11,12,36) 63.6583 -DE/DX = 0.0 ! ! D125 D(10,11,20,21) -124.7172 -DE/DX = 0.0 ! ! D126 D(12,11,20,21) 109.3406 -DE/DX = 0.0 ! ! D127 D(23,11,20,21) -6.9769 -DE/DX = 0.0 ! ! D128 D(10,11,23,22) 152.7444 -DE/DX = 0.0 ! ! D129 D(12,11,23,22) -86.9819 -DE/DX = 0.0 ! ! D130 D(20,11,23,22) 29.668 -DE/DX = 0.0 ! ! D131 D(11,12,13,14) 62.2727 -DE/DX = 0.0 ! ! D132 D(11,12,13,37) -59.919 -DE/DX = 0.0 ! ! D133 D(11,12,13,38) -178.1957 -DE/DX = 0.0 ! ! D134 D(35,12,13,14) -57.0683 -DE/DX = 0.0 ! ! D135 D(35,12,13,37) -179.2601 -DE/DX = 0.0 ! ! D136 D(35,12,13,38) 62.4632 -DE/DX = 0.0 ! ! D137 D(36,12,13,14) -174.8387 -DE/DX = 0.0 ! ! D138 D(36,12,13,37) 62.9696 -DE/DX = 0.0 ! ! D139 D(36,12,13,38) -55.3072 -DE/DX = 0.0 ! ! D140 D(12,13,14,15) -57.2134 -DE/DX = 0.0 ! ! D141 D(12,13,14,39) 62.9089 -DE/DX = 0.0 ! ! D142 D(12,13,14,40) 178.7436 -DE/DX = 0.0 ! ! D143 D(37,13,14,15) 64.8073 -DE/DX = 0.0 ! ! D144 D(37,13,14,39) -175.0704 -DE/DX = 0.0 ! ! D145 D(37,13,14,40) -59.2357 -DE/DX = 0.0 ! ! D146 D(38,13,14,15) -176.8866 -DE/DX = 0.0 ! ! D147 D(38,13,14,39) -56.7643 -DE/DX = 0.0 ! ! D148 D(38,13,14,40) 59.0704 -DE/DX = 0.0 ! ! D149 D(13,14,15,9) -78.3046 -DE/DX = 0.0 ! ! D150 D(13,14,15,10) 43.9601 -DE/DX = 0.0 ! ! D151 D(13,14,15,16) 161.3483 -DE/DX = 0.0 ! ! D152 D(39,14,15,9) 160.993 -DE/DX = 0.0 ! ! D153 D(39,14,15,10) -76.7422 -DE/DX = 0.0 ! ! D154 D(39,14,15,16) 40.6459 -DE/DX = 0.0 ! ! D155 D(40,14,15,9) 47.1617 -DE/DX = 0.0 ! ! D156 D(40,14,15,10) 169.4265 -DE/DX = 0.0 ! ! D157 D(40,14,15,16) -73.1854 -DE/DX = 0.0 ! ! D158 D(9,15,16,41) -60.7069 -DE/DX = 0.0 ! ! D159 D(9,15,16,42) 61.1141 -DE/DX = 0.0 ! ! D160 D(9,15,16,43) -178.6661 -DE/DX = 0.0 ! ! D161 D(10,15,16,41) 172.3988 -DE/DX = 0.0 ! ! D162 D(10,15,16,42) -65.7802 -DE/DX = 0.0 ! ! D163 D(10,15,16,43) 54.4396 -DE/DX = 0.0 ! ! D164 D(14,15,16,41) 53.3181 -DE/DX = 0.0 ! ! D165 D(14,15,16,42) 175.1391 -DE/DX = 0.0 ! ! D166 D(14,15,16,43) -64.6411 -DE/DX = 0.0 ! ! D167 D(11,20,21,22) -24.6794 -DE/DX = 0.0 ! ! D168 D(11,20,21,50) 96.3378 -DE/DX = 0.0 ! ! D169 D(11,20,21,51) -145.6282 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 48.288 -DE/DX = 0.0 ! ! D171 D(20,21,22,52) 165.6204 -DE/DX = 0.0 ! ! D172 D(20,21,22,53) -72.3477 -DE/DX = 0.0 ! ! D173 D(50,21,22,23) -72.1862 -DE/DX = 0.0 ! ! D174 D(50,21,22,52) 45.1462 -DE/DX = 0.0 ! ! D175 D(50,21,22,53) 167.1781 -DE/DX = 0.0 ! ! D176 D(51,21,22,23) 166.7583 -DE/DX = 0.0 ! ! D177 D(51,21,22,52) -75.9093 -DE/DX = 0.0 ! ! D178 D(51,21,22,53) 46.1226 -DE/DX = 0.0 ! ! D179 D(21,22,23,11) -48.0551 -DE/DX = 0.0 ! ! D180 D(52,22,23,11) -168.1957 -DE/DX = 0.0 ! ! D181 D(53,22,23,11) 73.2365 -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 -2.156630 -1.113503 0.593938 2 6 0 -1.824403 -1.833832 -0.706040 3 6 0 -2.717803 -1.119805 -1.767500 4 6 0 -3.353707 0.054299 -0.983181 5 6 0 -3.574257 -0.570921 0.442015 6 6 0 -2.425366 1.318136 -0.980951 7 6 0 -1.295366 -0.701725 1.534545 8 6 0 0.200465 -0.768579 1.445016 9 6 0 -0.907419 1.075531 -0.848190 10 6 0 0.907199 0.559002 0.959220 11 6 0 2.246872 0.220970 0.208958 12 6 0 2.936028 1.491263 -0.327036 13 6 0 2.015412 2.317142 -1.222196 14 6 0 0.819784 2.786555 -0.400827 15 6 0 -0.027274 1.656002 0.283635 16 6 0 -0.820786 2.385736 1.387895 17 6 0 -4.051080 0.424839 1.504564 18 6 0 -4.635399 -1.698424 0.384614 19 8 0 -0.335742 0.513864 -1.774670 20 16 0 2.073441 -1.019719 -1.210462 21 6 0 3.318977 -2.249620 -0.637436 22 6 0 4.334326 -1.556363 0.260997 23 16 0 3.382332 -0.572127 1.471068 24 1 0 -0.766675 -1.774699 -0.959634 25 1 0 -2.079075 -2.897132 -0.619408 26 1 0 -3.498311 -1.783173 -2.148295 27 1 0 -2.131354 -0.771916 -2.616984 28 1 0 -4.312549 0.368258 -1.413466 29 1 0 -2.785667 2.042164 -0.250860 30 1 0 -2.530946 1.779295 -1.969529 31 1 0 -1.698109 -0.173263 2.394694 32 1 0 0.627078 -1.028786 2.417577 33 1 0 0.491676 -1.563660 0.757072 34 1 0 1.258328 1.083748 1.857929 35 1 0 3.232588 2.102956 0.535398 36 1 0 3.853448 1.208921 -0.850190 37 1 0 1.690435 1.731693 -2.085831 38 1 0 2.559418 3.189686 -1.602871 39 1 0 1.190457 3.440270 0.399214 40 1 0 0.144235 3.403941 -1.005986 41 1 0 -1.371888 3.235415 0.972340 42 1 0 -1.526803 1.744629 1.905652 43 1 0 -0.126988 2.785179 2.134091 44 1 0 -5.054830 0.784026 1.252942 45 1 0 -4.110895 -0.057460 2.486107 46 1 0 -3.406674 1.296863 1.606206 47 1 0 -4.364741 -2.519659 -0.280779 48 1 0 -4.777556 -2.121238 1.384394 49 1 0 -5.598977 -1.298726 0.048877 50 1 0 2.814850 -3.052877 -0.093227 51 1 0 3.796015 -2.670710 -1.528102 52 1 0 4.937514 -2.275313 0.823221 53 1 0 5.002126 -0.910032 -0.315115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4293643 0.1747761 0.1606173 ********************************************************************** 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 -- -88.87172 -88.86511 -19.13165 -10.27090 -10.25208 Alpha occ. eigenvalues -- -10.22107 -10.21457 -10.20933 -10.20822 -10.19588 Alpha occ. eigenvalues -- -10.19299 -10.18746 -10.18541 -10.18267 -10.18158 Alpha occ. eigenvalues -- -10.17775 -10.17565 -10.17392 -10.17364 -10.17148 Alpha occ. eigenvalues -- -10.17124 -10.16942 -10.16887 -7.93307 -7.92490 Alpha occ. eigenvalues -- -5.89812 -5.89477 -5.89016 -5.88754 -5.88656 Alpha occ. eigenvalues -- -5.87942 -1.03444 -0.86156 -0.85516 -0.82370 Alpha occ. eigenvalues -- -0.78371 -0.77673 -0.75644 -0.75035 -0.72585 Alpha occ. eigenvalues -- -0.72340 -0.69764 -0.67534 -0.66841 -0.65336 Alpha occ. eigenvalues -- -0.64242 -0.61442 -0.59408 -0.58448 -0.58270 Alpha occ. eigenvalues -- -0.55102 -0.53148 -0.49849 -0.49309 -0.47760 Alpha occ. eigenvalues -- -0.47292 -0.46967 -0.46807 -0.45624 -0.45069 Alpha occ. eigenvalues -- -0.44703 -0.43611 -0.43195 -0.42691 -0.41514 Alpha occ. eigenvalues -- -0.41200 -0.40563 -0.39930 -0.39003 -0.38807 Alpha occ. eigenvalues -- -0.38506 -0.38096 -0.37525 -0.37133 -0.36651 Alpha occ. eigenvalues -- -0.36087 -0.35352 -0.35303 -0.35173 -0.34508 Alpha occ. eigenvalues -- -0.33828 -0.33305 -0.32760 -0.32521 -0.31933 Alpha occ. eigenvalues -- -0.31590 -0.30739 -0.30229 -0.30079 -0.28759 Alpha occ. eigenvalues -- -0.28296 -0.23492 -0.23214 -0.22171 -0.21699 Alpha virt. eigenvalues -- -0.01624 0.00627 0.02170 0.04372 0.07192 Alpha virt. eigenvalues -- 0.07964 0.08290 0.09506 0.10249 0.10878 Alpha virt. eigenvalues -- 0.11711 0.11898 0.12395 0.12674 0.13368 Alpha virt. eigenvalues -- 0.13682 0.14023 0.14719 0.15145 0.15284 Alpha virt. eigenvalues -- 0.16364 0.16520 0.16908 0.17529 0.17789 Alpha virt. eigenvalues -- 0.18034 0.18553 0.18906 0.19070 0.19484 Alpha virt. eigenvalues -- 0.20144 0.20454 0.20883 0.21473 0.21736 Alpha virt. eigenvalues -- 0.22333 0.22693 0.22872 0.23250 0.23629 Alpha virt. eigenvalues -- 0.23944 0.24487 0.24749 0.25303 0.26263 Alpha virt. eigenvalues -- 0.26678 0.27602 0.28120 0.28812 0.29800 Alpha virt. eigenvalues -- 0.30383 0.31645 0.32872 0.33460 0.34685 Alpha virt. eigenvalues -- 0.35731 0.36852 0.38233 0.39073 0.40550 Alpha virt. eigenvalues -- 0.41289 0.42159 0.43245 0.45838 0.46816 Alpha virt. eigenvalues -- 0.47281 0.48535 0.50509 0.51099 0.51753 Alpha virt. eigenvalues -- 0.51812 0.52535 0.53805 0.54508 0.55264 Alpha virt. eigenvalues -- 0.56217 0.56676 0.56939 0.58001 0.58140 Alpha virt. eigenvalues -- 0.58753 0.59766 0.60016 0.60800 0.61116 Alpha virt. eigenvalues -- 0.62642 0.63054 0.64087 0.64594 0.64966 Alpha virt. eigenvalues -- 0.65496 0.66165 0.67046 0.67415 0.68211 Alpha virt. eigenvalues -- 0.68531 0.69879 0.70317 0.71155 0.72670 Alpha virt. eigenvalues -- 0.72998 0.73293 0.74450 0.74914 0.75194 Alpha virt. eigenvalues -- 0.76866 0.77679 0.78773 0.79815 0.80787 Alpha virt. eigenvalues -- 0.81368 0.81978 0.82674 0.82849 0.83342 Alpha virt. eigenvalues -- 0.83769 0.84515 0.85017 0.85488 0.85936 Alpha virt. eigenvalues -- 0.86280 0.86816 0.86962 0.87328 0.88077 Alpha virt. eigenvalues -- 0.88363 0.88991 0.89236 0.89626 0.90485 Alpha virt. eigenvalues -- 0.90528 0.90860 0.91370 0.91891 0.92678 Alpha virt. eigenvalues -- 0.93253 0.93460 0.93591 0.94355 0.95165 Alpha virt. eigenvalues -- 0.95439 0.96193 0.96694 0.97317 0.97865 Alpha virt. eigenvalues -- 0.98258 0.98754 0.99815 1.00131 1.01066 Alpha virt. eigenvalues -- 1.01783 1.02710 1.03194 1.04174 1.06193 Alpha virt. eigenvalues -- 1.07121 1.07948 1.08615 1.09399 1.10959 Alpha virt. eigenvalues -- 1.11955 1.12613 1.13480 1.14898 1.17241 Alpha virt. eigenvalues -- 1.17809 1.19933 1.20338 1.23925 1.25127 Alpha virt. eigenvalues -- 1.28082 1.29003 1.29466 1.31121 1.32297 Alpha virt. eigenvalues -- 1.35440 1.36752 1.39089 1.41214 1.42273 Alpha virt. eigenvalues -- 1.43299 1.43518 1.44909 1.45908 1.48564 Alpha virt. eigenvalues -- 1.49317 1.50467 1.50990 1.51884 1.54287 Alpha virt. eigenvalues -- 1.56180 1.56733 1.57688 1.59688 1.61235 Alpha virt. eigenvalues -- 1.62724 1.63811 1.65396 1.66771 1.67509 Alpha virt. eigenvalues -- 1.69534 1.70573 1.71584 1.72394 1.73086 Alpha virt. eigenvalues -- 1.74234 1.74767 1.76410 1.76709 1.77981 Alpha virt. eigenvalues -- 1.79134 1.80095 1.80792 1.81577 1.82474 Alpha virt. eigenvalues -- 1.82919 1.84617 1.85254 1.85778 1.86543 Alpha virt. eigenvalues -- 1.87353 1.87778 1.89305 1.89364 1.90469 Alpha virt. eigenvalues -- 1.90795 1.91303 1.92362 1.93759 1.95168 Alpha virt. eigenvalues -- 1.95713 1.96273 1.96470 1.97342 1.98484 Alpha virt. eigenvalues -- 1.99560 2.00159 2.01306 2.02174 2.02994 Alpha virt. eigenvalues -- 2.04397 2.05228 2.05716 2.05928 2.06516 Alpha virt. eigenvalues -- 2.06780 2.06997 2.07991 2.09036 2.09705 Alpha virt. eigenvalues -- 2.11001 2.11930 2.12362 2.12960 2.13887 Alpha virt. eigenvalues -- 2.14079 2.14983 2.15303 2.15547 2.15911 Alpha virt. eigenvalues -- 2.17924 2.18194 2.19363 2.19613 2.20524 Alpha virt. eigenvalues -- 2.21352 2.22654 2.23267 2.24704 2.25890 Alpha virt. eigenvalues -- 2.26638 2.28005 2.28056 2.30368 2.31205 Alpha virt. eigenvalues -- 2.31765 2.31825 2.32345 2.33839 2.34506 Alpha virt. eigenvalues -- 2.36498 2.37192 2.38456 2.39382 2.39763 Alpha virt. eigenvalues -- 2.40647 2.40737 2.42702 2.43480 2.45200 Alpha virt. eigenvalues -- 2.45786 2.45996 2.47376 2.48347 2.49231 Alpha virt. eigenvalues -- 2.49514 2.49871 2.51180 2.51605 2.53604 Alpha virt. eigenvalues -- 2.54116 2.55414 2.56289 2.58750 2.59600 Alpha virt. eigenvalues -- 2.60044 2.61585 2.61805 2.62260 2.63925 Alpha virt. eigenvalues -- 2.65307 2.65471 2.66964 2.67025 2.67861 Alpha virt. eigenvalues -- 2.69266 2.69456 2.70227 2.71570 2.72293 Alpha virt. eigenvalues -- 2.73434 2.74163 2.74575 2.76071 2.76607 Alpha virt. eigenvalues -- 2.77300 2.78383 2.80086 2.80567 2.80956 Alpha virt. eigenvalues -- 2.82351 2.82663 2.83399 2.84259 2.85210 Alpha virt. eigenvalues -- 2.86387 2.86654 2.88362 2.88786 2.89389 Alpha virt. eigenvalues -- 2.89848 2.90960 2.91591 2.93328 2.94273 Alpha virt. eigenvalues -- 2.95838 2.97862 2.98604 2.99824 3.02407 Alpha virt. eigenvalues -- 3.03483 3.06043 3.09406 3.12403 3.13961 Alpha virt. eigenvalues -- 3.21040 3.22888 3.24796 3.26436 3.26621 Alpha virt. eigenvalues -- 3.28469 3.32020 3.32789 3.33477 3.35217 Alpha virt. eigenvalues -- 3.36348 3.38354 3.39999 3.43753 3.44193 Alpha virt. eigenvalues -- 3.44388 3.45214 3.45927 3.46669 3.47208 Alpha virt. eigenvalues -- 3.48095 3.49124 3.49674 3.50890 3.51892 Alpha virt. eigenvalues -- 3.52545 3.54671 3.55695 3.58048 3.59163 Alpha virt. eigenvalues -- 3.93488 4.01162 4.13910 4.25262 4.26903 Alpha virt. eigenvalues -- 4.36710 4.37682 4.42506 4.43786 4.49234 Alpha virt. eigenvalues -- 4.50779 4.57052 4.58669 4.62409 4.64217 Alpha virt. eigenvalues -- 4.66701 4.67466 4.76724 4.78401 4.85324 Alpha virt. eigenvalues -- 4.88019 4.88763 4.96262 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.119124 2 C -0.243602 3 C -0.195754 4 C -0.067564 5 C 0.015770 6 C -0.234635 7 C -0.174034 8 C -0.207717 9 C 0.440546 10 C -0.036606 11 C -0.286190 12 C -0.146687 13 C -0.187396 14 C -0.181013 15 C -0.028974 16 C -0.328073 17 C -0.329338 18 C -0.312754 19 O -0.478190 20 S 0.112593 21 C -0.344756 22 C -0.329779 23 S 0.077200 24 H 0.142232 25 H 0.100927 26 H 0.091739 27 H 0.116463 28 H 0.083711 29 H 0.102665 30 H 0.126103 31 H 0.084100 32 H 0.110096 33 H 0.122915 34 H 0.111148 35 H 0.103681 36 H 0.104326 37 H 0.130889 38 H 0.093175 39 H 0.097652 40 H 0.096862 41 H 0.105152 42 H 0.109582 43 H 0.105796 44 H 0.100140 45 H 0.105995 46 H 0.101551 47 H 0.107000 48 H 0.103928 49 H 0.099952 50 H 0.146787 51 H 0.144453 52 H 0.148893 53 H 0.149918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119124 2 C -0.000443 3 C 0.012449 4 C 0.016146 5 C 0.015770 6 C -0.005867 7 C -0.089935 8 C 0.025293 9 C 0.440546 10 C 0.074542 11 C -0.286190 12 C 0.061320 13 C 0.036669 14 C 0.013501 15 C -0.028974 16 C -0.007544 17 C -0.021653 18 C -0.001874 19 O -0.478190 20 S 0.112593 21 C -0.053516 22 C -0.030968 23 S 0.077200 Electronic spatial extent (au): = 7657.3882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6043 Y= 1.0747 Z= 1.1035 Tot= 1.6546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.1859 YY= -146.3202 ZZ= -162.4386 XY= -6.6789 XZ= -2.0017 YZ= 1.3204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1290 YY= 3.9947 ZZ= -12.1237 XY= -6.6789 XZ= -2.0017 YZ= 1.3204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.7024 YYY= -2.6814 ZZZ= 0.9527 XYY= 22.0544 XXY= -27.8320 XXZ= -25.1305 XZZ= -11.1920 YZZ= 3.9688 YYZ= -10.5904 XYZ= 1.9140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6546.3548 YYYY= -2166.5474 ZZZZ= -1458.5584 XXXY= -176.6016 XXXZ= -41.7489 YYYX= -53.9970 YYYZ= 2.6210 ZZZX= -8.5667 ZZZY= 2.4079 XXYY= -1418.9862 XXZZ= -1411.5905 YYZZ= -603.0382 XXYZ= -7.5890 YYXZ= 5.9227 ZZXY= -8.0236 N-N= 2.570735929970D+03 E-N=-9.016918192907D+03 KE= 1.640904283176D+03 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\13- Mar-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=benzene) Freq NM R EmpiricalDispersion=GD3\\18_nmr_jq411_benzene\\0,1\C,4.480359741,-4. 7851095903,4.3613586418\C,5.5486564884,-5.8503752381,4.1536534865\C,4. 8445394698,-6.9155046116,3.2567639291\C,3.4848194767,-6.261688806,2.90 78560368\C,3.1325726375,-5.487440357,4.2296678723\C,3.5945769163,-5.33 77042442,1.6455919383\C,4.6397212224,-3.4558132121,4.3008926645\C,5.89 56111778,-2.7394396761,3.9014619373\C,4.8795118,-4.4961021337,1.499666 3785\C,5.9640724655,-2.2911180758,2.387440264\C,7.4566798736,-2.260091 4038,1.8944442523\C,7.5568367535,-1.8791407762,0.40423872\C,6.71842628 12,-2.7931798175,-0.485998315\C,5.2508554002,-2.6476979778,-0.09923097 89\C,4.9044851108,-2.9526314864,1.4011656096\C,3.5309125717,-2.2846309 187,1.621709027\C,1.8931847668,-4.5920530303,4.1291331203\C,2.86799620 78,-6.4803851221,5.3892545413\O,5.9317900552,-5.0905224468,1.299605734 9\S,8.4219938038,-3.8640618514,2.1765599839\C,9.8307235984,-3.15808746 64,3.1302128151\C,9.9871615632,-1.6844326858,2.7800870929\S,8.32437755 58,-0.9354786867,2.8962915128\H,6.4488678121,-5.4554560605,3.684340892 6\H,5.8454608648,-6.2750685804,5.1203560053\H,4.6831908149,-7.85227924 28,3.7959062954\H,5.4293904593,-7.1395208843,2.3655068595\H,2.71171434 8,-7.0075431406,2.6862602829\H,2.69711481,-4.7268514741,1.5534689618\H ,3.6191912972,-6.0052449503,0.7767515746\H,3.7612928819,-2.8324862253, 4.4463498309\H,6.032246079,-1.84397747,4.513883576\H,6.7589685208,-3.3 786917947,4.091711766\H,5.6750251403,-1.2320874851,2.3522946138\H,7.19 3432506,-0.8486637168,0.2948692406\H,8.6075131078,-1.8820709706,0.1023 486648\H,7.046531877,-3.8311930189,-0.3905897432\H,6.847791258,-2.5030 323952,-1.5354121626\H,4.9469409837,-1.6114257583,-0.2956565942\H,4.61 2276838,-3.2746701891,-0.733953309\H,2.8109552438,-2.6204826854,0.8685 700562\H,3.1103053318,-2.4792430688,2.6029156525\H,3.6295077666,-1.200 1517122,1.5126097639\H,1.0006278659,-5.2090034545,3.9789369835\H,1.749 7060353,-4.0263131686,5.0559396825\H,1.9377360324,-3.8750585459,3.3106 291433\H,3.7202808534,-7.1220167169,5.6180616567\H,2.6230463921,-5.925 2090649,6.3004727231\H,2.0160706609,-7.127163125,5.1507988649\H,9.6426 70425,-3.277222052,4.2007136441\H,10.7253415024,-3.7291194532,2.862350 6084\H,10.6333393617,-1.1635491916,3.4927969977\H,10.3946879915,-1.553 8247894,1.7738712026\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.8823 648\RMSD=3.751e-09\RMSF=7.037e-06\Dipole=-0.5485554,0.3479683,-0.04223 19\Quadrupole=8.6043509,-5.8160912,-2.7882597,3.3791179,3.2631898,-3.3 537366\PG=C01 [X(C20H30O1S2)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 7 hours 3 minutes 57.0 seconds. File lengths (MBytes): RWF= 226 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:35:22 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=12,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=12,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------------------- 18_nmr_jq411_benzene -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.480359741,-4.7851095903,4.3613586418 C,0,5.5486564884,-5.8503752381,4.1536534865 C,0,4.8445394698,-6.9155046116,3.2567639291 C,0,3.4848194767,-6.261688806,2.9078560368 C,0,3.1325726375,-5.487440357,4.2296678723 C,0,3.5945769163,-5.3377042442,1.6455919383 C,0,4.6397212224,-3.4558132121,4.3008926645 C,0,5.8956111778,-2.7394396761,3.9014619373 C,0,4.8795118,-4.4961021337,1.4996663785 C,0,5.9640724655,-2.2911180758,2.387440264 C,0,7.4566798736,-2.2600914038,1.8944442523 C,0,7.5568367535,-1.8791407762,0.40423872 C,0,6.7184262812,-2.7931798175,-0.485998315 C,0,5.2508554002,-2.6476979778,-0.0992309789 C,0,4.9044851108,-2.9526314864,1.4011656096 C,0,3.5309125717,-2.2846309187,1.621709027 C,0,1.8931847668,-4.5920530303,4.1291331203 C,0,2.8679962078,-6.4803851221,5.3892545413 O,0,5.9317900552,-5.0905224468,1.2996057349 S,0,8.4219938038,-3.8640618514,2.1765599839 C,0,9.8307235984,-3.1580874664,3.1302128151 C,0,9.9871615632,-1.6844326858,2.7800870929 S,0,8.3243775558,-0.9354786867,2.8962915128 H,0,6.4488678121,-5.4554560605,3.6843408926 H,0,5.8454608648,-6.2750685804,5.1203560053 H,0,4.6831908149,-7.8522792428,3.7959062954 H,0,5.4293904593,-7.1395208843,2.3655068595 H,0,2.711714348,-7.0075431406,2.6862602829 H,0,2.69711481,-4.7268514741,1.5534689618 H,0,3.6191912972,-6.0052449503,0.7767515746 H,0,3.7612928819,-2.8324862253,4.4463498309 H,0,6.032246079,-1.84397747,4.513883576 H,0,6.7589685208,-3.3786917947,4.091711766 H,0,5.6750251403,-1.2320874851,2.3522946138 H,0,7.193432506,-0.8486637168,0.2948692406 H,0,8.6075131078,-1.8820709706,0.1023486648 H,0,7.046531877,-3.8311930189,-0.3905897432 H,0,6.847791258,-2.5030323952,-1.5354121626 H,0,4.9469409837,-1.6114257583,-0.2956565942 H,0,4.612276838,-3.2746701891,-0.733953309 H,0,2.8109552438,-2.6204826854,0.8685700562 H,0,3.1103053318,-2.4792430688,2.6029156525 H,0,3.6295077666,-1.2001517122,1.5126097639 H,0,1.0006278659,-5.2090034545,3.9789369835 H,0,1.7497060353,-4.0263131686,5.0559396825 H,0,1.9377360324,-3.8750585459,3.3106291433 H,0,3.7202808534,-7.1220167169,5.6180616567 H,0,2.6230463921,-5.9252090649,6.3004727231 H,0,2.0160706609,-7.127163125,5.1507988649 H,0,9.642670425,-3.277222052,4.2007136441 H,0,10.7253415024,-3.7291194532,2.8623506084 H,0,10.6333393617,-1.1635491916,3.4927969977 H,0,10.3946879915,-1.5538247894,1.7738712026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5255 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3402 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5604 calculate D2E/DX2 analytically ! ! R5 R(2,24) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(2,25) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5486 calculate D2E/DX2 analytically ! ! R8 R(3,26) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(3,27) 1.0893 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5719 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5682 calculate D2E/DX2 analytically ! ! R12 R(4,28) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.5323 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.5494 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.5429 calculate D2E/DX2 analytically ! ! R16 R(6,29) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(6,30) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5 calculate D2E/DX2 analytically ! ! R19 R(7,31) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.5805 calculate D2E/DX2 analytically ! ! R21 R(8,32) 1.0934 calculate D2E/DX2 analytically ! ! R22 R(8,33) 1.091 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.5468 calculate D2E/DX2 analytically ! ! R24 R(9,19) 1.225 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5722 calculate D2E/DX2 analytically ! ! R26 R(10,15) 1.5916 calculate D2E/DX2 analytically ! ! R27 R(10,34) 1.0983 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5414 calculate D2E/DX2 analytically ! ! R29 R(11,20) 1.8932 calculate D2E/DX2 analytically ! ! R30 R(11,23) 1.8738 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.5267 calculate D2E/DX2 analytically ! ! R32 R(12,35) 1.0981 calculate D2E/DX2 analytically ! ! R33 R(12,36) 1.0932 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5246 calculate D2E/DX2 analytically ! ! R35 R(13,37) 1.0928 calculate D2E/DX2 analytically ! ! R36 R(13,38) 1.0964 calculate D2E/DX2 analytically ! ! R37 R(14,15) 1.5698 calculate D2E/DX2 analytically ! ! R38 R(14,39) 1.0976 calculate D2E/DX2 analytically ! ! R39 R(14,40) 1.0972 calculate D2E/DX2 analytically ! ! R40 R(15,16) 1.5432 calculate D2E/DX2 analytically ! ! R41 R(16,41) 1.0947 calculate D2E/DX2 analytically ! ! R42 R(16,42) 1.0852 calculate D2E/DX2 analytically ! ! R43 R(16,43) 1.0944 calculate D2E/DX2 analytically ! ! R44 R(17,44) 1.0954 calculate D2E/DX2 analytically ! ! R45 R(17,45) 1.0953 calculate D2E/DX2 analytically ! ! R46 R(17,46) 1.089 calculate D2E/DX2 analytically ! ! R47 R(18,47) 1.0911 calculate D2E/DX2 analytically ! ! R48 R(18,48) 1.0948 calculate D2E/DX2 analytically ! ! R49 R(18,49) 1.0959 calculate D2E/DX2 analytically ! ! R50 R(20,21) 1.8418 calculate D2E/DX2 analytically ! ! R51 R(21,22) 1.5227 calculate D2E/DX2 analytically ! ! R52 R(21,50) 1.0934 calculate D2E/DX2 analytically ! ! R53 R(21,51) 1.0946 calculate D2E/DX2 analytically ! ! R54 R(22,23) 1.8274 calculate D2E/DX2 analytically ! ! R55 R(22,52) 1.094 calculate D2E/DX2 analytically ! ! R56 R(22,53) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.6158 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 127.1752 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 123.9051 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.8476 calculate D2E/DX2 analytically ! ! A5 A(1,2,24) 112.6363 calculate D2E/DX2 analytically ! ! A6 A(1,2,25) 109.9058 calculate D2E/DX2 analytically ! ! A7 A(3,2,24) 111.8856 calculate D2E/DX2 analytically ! ! A8 A(3,2,25) 111.3716 calculate D2E/DX2 analytically ! ! A9 A(24,2,25) 107.2462 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.7406 calculate D2E/DX2 analytically ! ! A11 A(2,3,26) 111.6045 calculate D2E/DX2 analytically ! ! A12 A(2,3,27) 111.6169 calculate D2E/DX2 analytically ! ! A13 A(4,3,26) 110.0865 calculate D2E/DX2 analytically ! ! A14 A(4,3,27) 111.957 calculate D2E/DX2 analytically ! ! A15 A(26,3,27) 107.8569 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.4311 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.6341 calculate D2E/DX2 analytically ! ! A18 A(3,4,28) 112.1668 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 113.7249 calculate D2E/DX2 analytically ! ! A20 A(5,4,28) 110.2968 calculate D2E/DX2 analytically ! ! A21 A(6,4,28) 106.701 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 95.8186 calculate D2E/DX2 analytically ! ! A23 A(1,5,17) 116.8243 calculate D2E/DX2 analytically ! ! A24 A(1,5,18) 112.415 calculate D2E/DX2 analytically ! ! A25 A(4,5,17) 114.4512 calculate D2E/DX2 analytically ! ! A26 A(4,5,18) 110.6073 calculate D2E/DX2 analytically ! ! A27 A(17,5,18) 106.587 calculate D2E/DX2 analytically ! ! A28 A(4,6,9) 117.117 calculate D2E/DX2 analytically ! ! A29 A(4,6,29) 109.923 calculate D2E/DX2 analytically ! ! A30 A(4,6,30) 106.3088 calculate D2E/DX2 analytically ! ! A31 A(9,6,29) 111.8495 calculate D2E/DX2 analytically ! ! A32 A(9,6,30) 103.8013 calculate D2E/DX2 analytically ! ! A33 A(29,6,30) 107.0356 calculate D2E/DX2 analytically ! ! A34 A(1,7,8) 125.8226 calculate D2E/DX2 analytically ! ! A35 A(1,7,31) 117.8201 calculate D2E/DX2 analytically ! ! A36 A(8,7,31) 116.0032 calculate D2E/DX2 analytically ! ! A37 A(7,8,10) 115.2664 calculate D2E/DX2 analytically ! ! A38 A(7,8,32) 110.2792 calculate D2E/DX2 analytically ! ! A39 A(7,8,33) 109.6518 calculate D2E/DX2 analytically ! ! A40 A(10,8,32) 107.3869 calculate D2E/DX2 analytically ! ! A41 A(10,8,33) 107.3965 calculate D2E/DX2 analytically ! ! A42 A(32,8,33) 106.4572 calculate D2E/DX2 analytically ! ! A43 A(6,9,15) 124.3152 calculate D2E/DX2 analytically ! ! A44 A(6,9,19) 117.7834 calculate D2E/DX2 analytically ! ! A45 A(15,9,19) 117.382 calculate D2E/DX2 analytically ! ! A46 A(8,10,11) 110.3101 calculate D2E/DX2 analytically ! ! A47 A(8,10,15) 116.5444 calculate D2E/DX2 analytically ! ! A48 A(8,10,34) 107.0235 calculate D2E/DX2 analytically ! ! A49 A(11,10,15) 116.4828 calculate D2E/DX2 analytically ! ! A50 A(11,10,34) 102.7549 calculate D2E/DX2 analytically ! ! A51 A(15,10,34) 101.8723 calculate D2E/DX2 analytically ! ! A52 A(10,11,12) 111.6984 calculate D2E/DX2 analytically ! ! A53 A(10,11,20) 114.8739 calculate D2E/DX2 analytically ! ! A54 A(10,11,23) 106.6136 calculate D2E/DX2 analytically ! ! A55 A(12,11,20) 108.6829 calculate D2E/DX2 analytically ! ! A56 A(12,11,23) 108.186 calculate D2E/DX2 analytically ! ! A57 A(20,11,23) 106.4472 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 112.3392 calculate D2E/DX2 analytically ! ! A59 A(11,12,35) 107.8608 calculate D2E/DX2 analytically ! ! A60 A(11,12,36) 109.1944 calculate D2E/DX2 analytically ! ! A61 A(13,12,35) 108.7837 calculate D2E/DX2 analytically ! ! A62 A(13,12,36) 111.4178 calculate D2E/DX2 analytically ! ! A63 A(35,12,36) 107.0418 calculate D2E/DX2 analytically ! ! A64 A(12,13,14) 108.8778 calculate D2E/DX2 analytically ! ! A65 A(12,13,37) 110.6638 calculate D2E/DX2 analytically ! ! A66 A(12,13,38) 109.5644 calculate D2E/DX2 analytically ! ! A67 A(14,13,37) 110.9462 calculate D2E/DX2 analytically ! ! A68 A(14,13,38) 109.3365 calculate D2E/DX2 analytically ! ! A69 A(37,13,38) 107.4272 calculate D2E/DX2 analytically ! ! A70 A(13,14,15) 115.8697 calculate D2E/DX2 analytically ! ! A71 A(13,14,39) 108.132 calculate D2E/DX2 analytically ! ! A72 A(13,14,40) 111.0364 calculate D2E/DX2 analytically ! ! A73 A(15,14,39) 107.0584 calculate D2E/DX2 analytically ! ! A74 A(15,14,40) 108.2715 calculate D2E/DX2 analytically ! ! A75 A(39,14,40) 105.9515 calculate D2E/DX2 analytically ! ! A76 A(9,15,10) 112.7075 calculate D2E/DX2 analytically ! ! A77 A(9,15,14) 104.9671 calculate D2E/DX2 analytically ! ! A78 A(9,15,16) 114.1077 calculate D2E/DX2 analytically ! ! A79 A(10,15,14) 111.3872 calculate D2E/DX2 analytically ! ! A80 A(10,15,16) 108.9104 calculate D2E/DX2 analytically ! ! A81 A(14,15,16) 104.4127 calculate D2E/DX2 analytically ! ! A82 A(15,16,41) 110.7477 calculate D2E/DX2 analytically ! ! A83 A(15,16,42) 113.3647 calculate D2E/DX2 analytically ! ! A84 A(15,16,43) 109.5422 calculate D2E/DX2 analytically ! ! A85 A(41,16,42) 108.1888 calculate D2E/DX2 analytically ! ! A86 A(41,16,43) 107.1386 calculate D2E/DX2 analytically ! ! A87 A(42,16,43) 107.6243 calculate D2E/DX2 analytically ! ! A88 A(5,17,44) 109.8133 calculate D2E/DX2 analytically ! ! A89 A(5,17,45) 110.6263 calculate D2E/DX2 analytically ! ! A90 A(5,17,46) 113.6369 calculate D2E/DX2 analytically ! ! A91 A(44,17,45) 107.4703 calculate D2E/DX2 analytically ! ! A92 A(44,17,46) 107.5234 calculate D2E/DX2 analytically ! ! A93 A(45,17,46) 107.5339 calculate D2E/DX2 analytically ! ! A94 A(5,18,47) 113.6055 calculate D2E/DX2 analytically ! ! A95 A(5,18,48) 109.6424 calculate D2E/DX2 analytically ! ! A96 A(5,18,49) 110.373 calculate D2E/DX2 analytically ! ! A97 A(47,18,48) 107.3645 calculate D2E/DX2 analytically ! ! A98 A(47,18,49) 107.8068 calculate D2E/DX2 analytically ! ! A99 A(48,18,49) 107.8464 calculate D2E/DX2 analytically ! ! A100 A(11,20,21) 98.1868 calculate D2E/DX2 analytically ! ! A101 A(20,21,22) 109.2972 calculate D2E/DX2 analytically ! ! A102 A(20,21,50) 109.4885 calculate D2E/DX2 analytically ! ! A103 A(20,21,51) 107.3642 calculate D2E/DX2 analytically ! ! A104 A(22,21,50) 110.3792 calculate D2E/DX2 analytically ! ! A105 A(22,21,51) 111.3849 calculate D2E/DX2 analytically ! ! A106 A(50,21,51) 108.8632 calculate D2E/DX2 analytically ! ! A107 A(21,22,23) 106.7706 calculate D2E/DX2 analytically ! ! A108 A(21,22,52) 111.8187 calculate D2E/DX2 analytically ! ! A109 A(21,22,53) 111.437 calculate D2E/DX2 analytically ! ! A110 A(23,22,52) 107.511 calculate D2E/DX2 analytically ! ! A111 A(23,22,53) 110.4076 calculate D2E/DX2 analytically ! ! A112 A(52,22,53) 108.8139 calculate D2E/DX2 analytically ! ! A113 A(11,23,22) 95.6027 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 26.7223 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,24) 147.9707 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,25) -92.5154 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -136.3934 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,24) -15.1451 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,25) 104.3689 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -47.3862 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,17) -168.5683 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,18) 67.7475 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,4) 116.4233 calculate D2E/DX2 analytically ! ! D11 D(7,1,5,17) -4.7588 calculate D2E/DX2 analytically ! ! D12 D(7,1,5,18) -128.443 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,8) 5.3618 calculate D2E/DX2 analytically ! ! D14 D(2,1,7,31) 178.2319 calculate D2E/DX2 analytically ! ! D15 D(5,1,7,8) -155.0455 calculate D2E/DX2 analytically ! ! D16 D(5,1,7,31) 17.8246 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 6.3275 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,26) -112.1692 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,27) 127.0543 calculate D2E/DX2 analytically ! ! D20 D(24,2,3,4) -115.4224 calculate D2E/DX2 analytically ! ! D21 D(24,2,3,26) 126.081 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,27) 5.3045 calculate D2E/DX2 analytically ! ! D23 D(25,2,3,4) 124.5582 calculate D2E/DX2 analytically ! ! D24 D(25,2,3,26) 6.0615 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,27) -114.715 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -35.7764 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,6) 86.2733 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,28) -154.0296 calculate D2E/DX2 analytically ! ! D29 D(26,3,4,5) 83.7623 calculate D2E/DX2 analytically ! ! D30 D(26,3,4,6) -154.188 calculate D2E/DX2 analytically ! ! D31 D(26,3,4,28) -34.4908 calculate D2E/DX2 analytically ! ! D32 D(27,3,4,5) -156.2734 calculate D2E/DX2 analytically ! ! D33 D(27,3,4,6) -34.2238 calculate D2E/DX2 analytically ! ! D34 D(27,3,4,28) 85.4734 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) 50.1405 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) 173.1391 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,18) -66.4626 calculate D2E/DX2 analytically ! ! D38 D(6,4,5,1) -70.4739 calculate D2E/DX2 analytically ! ! D39 D(6,4,5,17) 52.5247 calculate D2E/DX2 analytically ! ! D40 D(6,4,5,18) 172.9231 calculate D2E/DX2 analytically ! ! D41 D(28,4,5,1) 169.7092 calculate D2E/DX2 analytically ! ! D42 D(28,4,5,17) -67.2922 calculate D2E/DX2 analytically ! ! D43 D(28,4,5,18) 53.1062 calculate D2E/DX2 analytically ! ! D44 D(3,4,6,9) -38.4824 calculate D2E/DX2 analytically ! ! D45 D(3,4,6,29) -167.5591 calculate D2E/DX2 analytically ! ! D46 D(3,4,6,30) 76.9272 calculate D2E/DX2 analytically ! ! D47 D(5,4,6,9) 76.8117 calculate D2E/DX2 analytically ! ! D48 D(5,4,6,29) -52.265 calculate D2E/DX2 analytically ! ! D49 D(5,4,6,30) -167.7788 calculate D2E/DX2 analytically ! ! D50 D(28,4,6,9) -161.3548 calculate D2E/DX2 analytically ! ! D51 D(28,4,6,29) 69.5685 calculate D2E/DX2 analytically ! ! D52 D(28,4,6,30) -45.9453 calculate D2E/DX2 analytically ! ! D53 D(1,5,17,44) 176.623 calculate D2E/DX2 analytically ! ! D54 D(1,5,17,45) -64.9155 calculate D2E/DX2 analytically ! ! D55 D(1,5,17,46) 56.1568 calculate D2E/DX2 analytically ! ! D56 D(4,5,17,44) 65.8465 calculate D2E/DX2 analytically ! ! D57 D(4,5,17,45) -175.692 calculate D2E/DX2 analytically ! ! D58 D(4,5,17,46) -54.6198 calculate D2E/DX2 analytically ! ! D59 D(18,5,17,44) -56.7598 calculate D2E/DX2 analytically ! ! D60 D(18,5,17,45) 61.7017 calculate D2E/DX2 analytically ! ! D61 D(18,5,17,46) -177.226 calculate D2E/DX2 analytically ! ! D62 D(1,5,18,47) -45.8346 calculate D2E/DX2 analytically ! ! D63 D(1,5,18,48) 74.2847 calculate D2E/DX2 analytically ! ! D64 D(1,5,18,49) -167.0522 calculate D2E/DX2 analytically ! ! D65 D(4,5,18,47) 59.9643 calculate D2E/DX2 analytically ! ! D66 D(4,5,18,48) -179.9164 calculate D2E/DX2 analytically ! ! D67 D(4,5,18,49) -61.2532 calculate D2E/DX2 analytically ! ! D68 D(17,5,18,47) -175.0468 calculate D2E/DX2 analytically ! ! D69 D(17,5,18,48) -54.9275 calculate D2E/DX2 analytically ! ! D70 D(17,5,18,49) 63.7356 calculate D2E/DX2 analytically ! ! D71 D(4,6,9,15) -121.4319 calculate D2E/DX2 analytically ! ! D72 D(4,6,9,19) 67.0703 calculate D2E/DX2 analytically ! ! D73 D(29,6,9,15) 6.7244 calculate D2E/DX2 analytically ! ! D74 D(29,6,9,19) -164.7734 calculate D2E/DX2 analytically ! ! D75 D(30,6,9,15) 121.7815 calculate D2E/DX2 analytically ! ! D76 D(30,6,9,19) -49.7162 calculate D2E/DX2 analytically ! ! D77 D(1,7,8,10) 96.2569 calculate D2E/DX2 analytically ! ! D78 D(1,7,8,32) -141.9626 calculate D2E/DX2 analytically ! ! D79 D(1,7,8,33) -25.0489 calculate D2E/DX2 analytically ! ! D80 D(31,7,8,10) -76.7277 calculate D2E/DX2 analytically ! ! D81 D(31,7,8,32) 45.0528 calculate D2E/DX2 analytically ! ! D82 D(31,7,8,33) 161.9666 calculate D2E/DX2 analytically ! ! D83 D(7,8,10,11) -150.7034 calculate D2E/DX2 analytically ! ! D84 D(7,8,10,15) -14.9446 calculate D2E/DX2 analytically ! ! D85 D(7,8,10,34) 98.2255 calculate D2E/DX2 analytically ! ! D86 D(32,8,10,11) 85.9706 calculate D2E/DX2 analytically ! ! D87 D(32,8,10,15) -138.2706 calculate D2E/DX2 analytically ! ! D88 D(32,8,10,34) -25.1005 calculate D2E/DX2 analytically ! ! D89 D(33,8,10,11) -28.1841 calculate D2E/DX2 analytically ! ! D90 D(33,8,10,15) 107.5747 calculate D2E/DX2 analytically ! ! D91 D(33,8,10,34) -139.2552 calculate D2E/DX2 analytically ! ! D92 D(6,9,15,10) 131.5046 calculate D2E/DX2 analytically ! ! D93 D(6,9,15,14) -107.092 calculate D2E/DX2 analytically ! ! D94 D(6,9,15,16) 6.6045 calculate D2E/DX2 analytically ! ! D95 D(19,9,15,10) -56.9663 calculate D2E/DX2 analytically ! ! D96 D(19,9,15,14) 64.4371 calculate D2E/DX2 analytically ! ! D97 D(19,9,15,16) 178.1336 calculate D2E/DX2 analytically ! ! D98 D(8,10,11,12) 177.7922 calculate D2E/DX2 analytically ! ! D99 D(8,10,11,20) 53.425 calculate D2E/DX2 analytically ! ! D100 D(8,10,11,23) -64.2212 calculate D2E/DX2 analytically ! ! D101 D(15,10,11,12) 42.0035 calculate D2E/DX2 analytically ! ! D102 D(15,10,11,20) -82.3638 calculate D2E/DX2 analytically ! ! D103 D(15,10,11,23) 159.99 calculate D2E/DX2 analytically ! ! D104 D(34,10,11,12) -68.3885 calculate D2E/DX2 analytically ! ! D105 D(34,10,11,20) 167.2442 calculate D2E/DX2 analytically ! ! D106 D(34,10,11,23) 49.598 calculate D2E/DX2 analytically ! ! D107 D(8,10,15,9) -51.1858 calculate D2E/DX2 analytically ! ! D108 D(8,10,15,14) -168.8673 calculate D2E/DX2 analytically ! ! D109 D(8,10,15,16) 76.5044 calculate D2E/DX2 analytically ! ! D110 D(11,10,15,9) 81.843 calculate D2E/DX2 analytically ! ! D111 D(11,10,15,14) -35.8385 calculate D2E/DX2 analytically ! ! D112 D(11,10,15,16) -150.4668 calculate D2E/DX2 analytically ! ! D113 D(34,10,15,9) -167.2537 calculate D2E/DX2 analytically ! ! D114 D(34,10,15,14) 75.0649 calculate D2E/DX2 analytically ! ! D115 D(34,10,15,16) -39.5634 calculate D2E/DX2 analytically ! ! D116 D(10,11,12,13) -55.1701 calculate D2E/DX2 analytically ! ! D117 D(10,11,12,35) 64.7088 calculate D2E/DX2 analytically ! ! D118 D(10,11,12,36) -179.3013 calculate D2E/DX2 analytically ! ! D119 D(20,11,12,13) 72.5957 calculate D2E/DX2 analytically ! ! D120 D(20,11,12,35) -167.5254 calculate D2E/DX2 analytically ! ! D121 D(20,11,12,36) -51.5355 calculate D2E/DX2 analytically ! ! D122 D(23,11,12,13) -172.2105 calculate D2E/DX2 analytically ! ! D123 D(23,11,12,35) -52.3317 calculate D2E/DX2 analytically ! ! D124 D(23,11,12,36) 63.6583 calculate D2E/DX2 analytically ! ! D125 D(10,11,20,21) -124.7172 calculate D2E/DX2 analytically ! ! D126 D(12,11,20,21) 109.3406 calculate D2E/DX2 analytically ! ! D127 D(23,11,20,21) -6.9769 calculate D2E/DX2 analytically ! ! D128 D(10,11,23,22) 152.7444 calculate D2E/DX2 analytically ! ! D129 D(12,11,23,22) -86.9819 calculate D2E/DX2 analytically ! ! D130 D(20,11,23,22) 29.668 calculate D2E/DX2 analytically ! ! D131 D(11,12,13,14) 62.2727 calculate D2E/DX2 analytically ! ! D132 D(11,12,13,37) -59.919 calculate D2E/DX2 analytically ! ! D133 D(11,12,13,38) -178.1957 calculate D2E/DX2 analytically ! ! D134 D(35,12,13,14) -57.0683 calculate D2E/DX2 analytically ! ! D135 D(35,12,13,37) -179.2601 calculate D2E/DX2 analytically ! ! D136 D(35,12,13,38) 62.4632 calculate D2E/DX2 analytically ! ! D137 D(36,12,13,14) -174.8387 calculate D2E/DX2 analytically ! ! D138 D(36,12,13,37) 62.9696 calculate D2E/DX2 analytically ! ! D139 D(36,12,13,38) -55.3072 calculate D2E/DX2 analytically ! ! D140 D(12,13,14,15) -57.2134 calculate D2E/DX2 analytically ! ! D141 D(12,13,14,39) 62.9089 calculate D2E/DX2 analytically ! ! D142 D(12,13,14,40) 178.7436 calculate D2E/DX2 analytically ! ! D143 D(37,13,14,15) 64.8073 calculate D2E/DX2 analytically ! ! D144 D(37,13,14,39) -175.0704 calculate D2E/DX2 analytically ! ! D145 D(37,13,14,40) -59.2357 calculate D2E/DX2 analytically ! ! D146 D(38,13,14,15) -176.8866 calculate D2E/DX2 analytically ! ! D147 D(38,13,14,39) -56.7643 calculate D2E/DX2 analytically ! ! D148 D(38,13,14,40) 59.0704 calculate D2E/DX2 analytically ! ! D149 D(13,14,15,9) -78.3046 calculate D2E/DX2 analytically ! ! D150 D(13,14,15,10) 43.9601 calculate D2E/DX2 analytically ! ! D151 D(13,14,15,16) 161.3483 calculate D2E/DX2 analytically ! ! D152 D(39,14,15,9) 160.993 calculate D2E/DX2 analytically ! ! D153 D(39,14,15,10) -76.7422 calculate D2E/DX2 analytically ! ! D154 D(39,14,15,16) 40.6459 calculate D2E/DX2 analytically ! ! D155 D(40,14,15,9) 47.1617 calculate D2E/DX2 analytically ! ! D156 D(40,14,15,10) 169.4265 calculate D2E/DX2 analytically ! ! D157 D(40,14,15,16) -73.1854 calculate D2E/DX2 analytically ! ! D158 D(9,15,16,41) -60.7069 calculate D2E/DX2 analytically ! ! D159 D(9,15,16,42) 61.1141 calculate D2E/DX2 analytically ! ! D160 D(9,15,16,43) -178.6661 calculate D2E/DX2 analytically ! ! D161 D(10,15,16,41) 172.3988 calculate D2E/DX2 analytically ! ! D162 D(10,15,16,42) -65.7802 calculate D2E/DX2 analytically ! ! D163 D(10,15,16,43) 54.4396 calculate D2E/DX2 analytically ! ! D164 D(14,15,16,41) 53.3181 calculate D2E/DX2 analytically ! ! D165 D(14,15,16,42) 175.1391 calculate D2E/DX2 analytically ! ! D166 D(14,15,16,43) -64.6411 calculate D2E/DX2 analytically ! ! D167 D(11,20,21,22) -24.6794 calculate D2E/DX2 analytically ! ! D168 D(11,20,21,50) 96.3378 calculate D2E/DX2 analytically ! ! D169 D(11,20,21,51) -145.6282 calculate D2E/DX2 analytically ! ! D170 D(20,21,22,23) 48.288 calculate D2E/DX2 analytically ! ! D171 D(20,21,22,52) 165.6204 calculate D2E/DX2 analytically ! ! D172 D(20,21,22,53) -72.3477 calculate D2E/DX2 analytically ! ! D173 D(50,21,22,23) -72.1862 calculate D2E/DX2 analytically ! ! D174 D(50,21,22,52) 45.1462 calculate D2E/DX2 analytically ! ! D175 D(50,21,22,53) 167.1781 calculate D2E/DX2 analytically ! ! D176 D(51,21,22,23) 166.7583 calculate D2E/DX2 analytically ! ! D177 D(51,21,22,52) -75.9093 calculate D2E/DX2 analytically ! ! D178 D(51,21,22,53) 46.1226 calculate D2E/DX2 analytically ! ! D179 D(21,22,23,11) -48.0551 calculate D2E/DX2 analytically ! ! D180 D(52,22,23,11) -168.1957 calculate D2E/DX2 analytically ! ! D181 D(53,22,23,11) 73.2365 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -2.156630 -1.113503 0.593938 2 6 0 -1.824403 -1.833832 -0.706040 3 6 0 -2.717803 -1.119805 -1.767500 4 6 0 -3.353707 0.054299 -0.983181 5 6 0 -3.574257 -0.570921 0.442015 6 6 0 -2.425366 1.318136 -0.980951 7 6 0 -1.295366 -0.701725 1.534545 8 6 0 0.200465 -0.768579 1.445016 9 6 0 -0.907419 1.075531 -0.848190 10 6 0 0.907199 0.559002 0.959220 11 6 0 2.246872 0.220970 0.208958 12 6 0 2.936028 1.491263 -0.327036 13 6 0 2.015412 2.317142 -1.222196 14 6 0 0.819784 2.786555 -0.400827 15 6 0 -0.027274 1.656002 0.283635 16 6 0 -0.820786 2.385736 1.387895 17 6 0 -4.051080 0.424839 1.504564 18 6 0 -4.635399 -1.698424 0.384614 19 8 0 -0.335742 0.513864 -1.774670 20 16 0 2.073441 -1.019719 -1.210462 21 6 0 3.318977 -2.249620 -0.637436 22 6 0 4.334326 -1.556363 0.260997 23 16 0 3.382332 -0.572127 1.471068 24 1 0 -0.766675 -1.774699 -0.959634 25 1 0 -2.079075 -2.897132 -0.619408 26 1 0 -3.498311 -1.783173 -2.148295 27 1 0 -2.131354 -0.771916 -2.616984 28 1 0 -4.312549 0.368258 -1.413466 29 1 0 -2.785667 2.042164 -0.250860 30 1 0 -2.530946 1.779295 -1.969529 31 1 0 -1.698109 -0.173263 2.394694 32 1 0 0.627078 -1.028786 2.417577 33 1 0 0.491676 -1.563660 0.757072 34 1 0 1.258328 1.083748 1.857929 35 1 0 3.232588 2.102956 0.535398 36 1 0 3.853448 1.208921 -0.850190 37 1 0 1.690435 1.731693 -2.085831 38 1 0 2.559418 3.189686 -1.602871 39 1 0 1.190457 3.440270 0.399214 40 1 0 0.144235 3.403941 -1.005986 41 1 0 -1.371888 3.235415 0.972340 42 1 0 -1.526803 1.744629 1.905652 43 1 0 -0.126988 2.785179 2.134091 44 1 0 -5.054830 0.784026 1.252942 45 1 0 -4.110895 -0.057460 2.486107 46 1 0 -3.406674 1.296863 1.606206 47 1 0 -4.364741 -2.519659 -0.280779 48 1 0 -4.777556 -2.121238 1.384394 49 1 0 -5.598977 -1.298726 0.048877 50 1 0 2.814850 -3.052877 -0.093227 51 1 0 3.796015 -2.670710 -1.528102 52 1 0 4.937514 -2.275313 0.823221 53 1 0 5.002126 -0.910032 -0.315115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4293643 0.1747761 0.1606173 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2570.8179377330 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2570.7359299704 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ 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. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1871 134. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2174 842. Error on total polarization charges = 0.00819 SCF Done: E(RB3LYP) = -1651.88236481 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.26D+01 1.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 1.25D-01 1.24D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 1.01D-03 9.04D-03. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.20D-06 6.50D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.42D-08 4.09D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 6.01D-11 2.48D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.97D-13 7.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 44.1286 Anisotropy = 141.1554 XX= 3.1856 YX= 42.8388 ZX= 29.1587 XY= 33.9278 YY= 87.6164 ZY= -63.8022 XZ= 23.4851 YZ= -71.7231 ZZ= 41.5839 Eigenvalues: -46.5498 40.7035 138.2322 2 C Isotropic = 163.9697 Anisotropy = 20.9081 XX= 150.6512 YX= -1.2221 ZX= 4.0146 XY= -13.3757 YY= 163.7925 ZY= 1.0156 XZ= 0.9643 YZ= 3.5573 ZZ= 177.4653 Eigenvalues: 147.0628 166.9379 177.9084 3 C Isotropic = 167.6565 Anisotropy = 20.1695 XX= 165.0861 YX= -13.1862 ZX= 1.0198 XY= -14.8733 YY= 168.3086 ZY= 0.3256 XZ= 5.4405 YZ= 0.6462 ZZ= 169.5747 Eigenvalues: 152.1438 169.7228 181.1028 4 C Isotropic = 137.2924 Anisotropy = 22.5311 XX= 133.8528 YX= 3.8635 ZX= -2.5713 XY= -6.2189 YY= 130.5077 ZY= -9.4279 XZ= 3.6730 YZ= -10.8853 ZZ= 147.5167 Eigenvalues: 125.6797 133.8843 152.3132 5 C Isotropic = 142.5228 Anisotropy = 10.2541 XX= 141.0924 YX= -11.7546 ZX= -6.7193 XY= -1.7994 YY= 140.7195 ZY= -4.7913 XZ= -3.9183 YZ= -2.4390 ZZ= 145.7564 Eigenvalues: 131.3514 146.8582 149.3588 6 C Isotropic = 153.5377 Anisotropy = 21.8566 XX= 165.9501 YX= -0.2111 ZX= 9.0454 XY= 0.5470 YY= 149.5776 ZY= -17.5603 XZ= 3.4616 YZ= -2.4781 ZZ= 145.0853 Eigenvalues: 136.2083 156.2960 168.1087 7 C Isotropic = 72.0301 Anisotropy = 139.4926 XX= 31.9395 YX= 28.5902 ZX= 38.6830 XY= 28.3066 YY= 123.3298 ZY= -73.1621 XZ= 38.8003 YZ= -58.4571 ZZ= 60.8208 Eigenvalues: -22.8137 73.8788 165.0251 8 C Isotropic = 158.0146 Anisotropy = 23.7895 XX= 167.7089 YX= 1.3392 ZX= -10.1650 XY= 0.7857 YY= 165.3932 ZY= -7.3194 XZ= -10.3864 YZ= -12.0438 ZZ= 140.9416 Eigenvalues: 134.8610 165.3085 173.8742 9 C Isotropic = -18.9947 Anisotropy = 178.5022 XX= -79.4581 YX= 24.5493 ZX= -10.7922 XY= 23.8602 YY= 59.8202 ZY= -70.2088 XZ= -7.2540 YZ= -69.5486 ZZ= -37.3464 Eigenvalues: -84.1086 -72.8823 100.0067 10 C Isotropic = 131.6018 Anisotropy = 20.6758 XX= 138.7100 YX= -5.2122 ZX= 4.1418 XY= -7.6946 YY= 135.7572 ZY= -7.1313 XZ= 0.3873 YZ= -6.6345 ZZ= 120.3381 Eigenvalues: 117.7109 131.7088 145.3856 11 C Isotropic = 98.4265 Anisotropy = 45.2274 XX= 91.3178 YX= -1.3698 ZX= 16.6974 XY= -17.3689 YY= 95.8275 ZY= 22.3621 XZ= 31.1069 YZ= 14.5859 ZZ= 108.1342 Eigenvalues: 63.4934 103.2080 128.5781 12 C Isotropic = 142.9185 Anisotropy = 27.6871 XX= 130.3898 YX= 12.1505 ZX= 4.7022 XY= 6.2981 YY= 158.5381 ZY= 4.6108 XZ= 8.3755 YZ= -5.7702 ZZ= 139.8277 Eigenvalues: 124.8634 142.5156 161.3766 13 C Isotropic = 170.4956 Anisotropy = 7.4840 XX= 174.2734 YX= -2.0628 ZX= -2.7004 XY= -1.0919 YY= 173.0544 ZY= -4.4974 XZ= -1.0539 YZ= -3.9528 ZZ= 164.1589 Eigenvalues: 162.0276 173.9741 175.4849 14 C Isotropic = 150.1702 Anisotropy = 26.6065 XX= 152.3517 YX= 2.5532 ZX= -12.9814 XY= 14.2973 YY= 147.6503 ZY= 6.1847 XZ= -19.1359 YZ= 4.0275 ZZ= 150.5086 Eigenvalues: 130.1397 152.4630 167.9078 15 C Isotropic = 138.1229 Anisotropy = 15.5443 XX= 137.8657 YX= 2.3744 ZX= 11.5134 XY= 1.5247 YY= 139.0414 ZY= 2.8440 XZ= 9.6073 YZ= -2.3603 ZZ= 137.4615 Eigenvalues: 126.9822 138.9006 148.4857 16 C Isotropic = 158.4507 Anisotropy = 33.7801 XX= 164.1332 YX= -5.1712 ZX= -8.3726 XY= -9.9274 YY= 151.7914 ZY= 16.8579 XZ= -13.2227 YZ= 12.2970 ZZ= 159.4274 Eigenvalues: 140.5186 153.8626 180.9707 17 C Isotropic = 169.4480 Anisotropy = 25.4992 XX= 165.4775 YX= -5.2350 ZX= -10.2048 XY= 3.7812 YY= 174.2115 ZY= 11.6545 XZ= -5.7409 YZ= 14.6439 ZZ= 168.6548 Eigenvalues: 154.6393 167.2571 186.4474 18 C Isotropic = 165.6183 Anisotropy = 39.6329 XX= 172.7024 YX= 20.4639 ZX= 0.4195 XY= 18.9434 YY= 171.9563 ZY= 0.5215 XZ= -0.5993 YZ= 0.7582 ZZ= 152.1961 Eigenvalues: 151.8450 152.9696 192.0402 19 O Isotropic = -261.8240 Anisotropy = 892.1423 XX= -417.9633 YX= 190.9387 ZX= 117.2058 XY= 140.5349 YY= 91.2051 ZY= -408.2503 XZ= 138.4964 YZ= -443.0276 ZZ= -458.7139 Eigenvalues: -790.6447 -327.7649 332.9375 20 S Isotropic = 413.8658 Anisotropy = 367.1377 XX= 327.5624 YX= -90.6692 ZX= -20.7498 XY= -80.2695 YY= 504.4598 ZY= 172.1405 XZ= -17.9161 YZ= 179.8165 ZZ= 409.5754 Eigenvalues: 252.0638 330.9094 658.6243 21 C Isotropic = 145.4025 Anisotropy = 32.6984 XX= 142.1031 YX= -5.8577 ZX= 29.7057 XY= -26.3029 YY= 154.3432 ZY= 20.2066 XZ= 18.8201 YZ= 17.2662 ZZ= 139.7612 Eigenvalues: 104.4490 164.5570 167.2014 22 C Isotropic = 150.3314 Anisotropy = 33.9276 XX= 159.1532 YX= -17.3889 ZX= 7.6608 XY= -2.0239 YY= 135.6374 ZY= 25.9767 XZ= 9.4410 YZ= 23.4144 ZZ= 156.2036 Eigenvalues: 115.4082 162.6361 172.9498 23 S Isotropic = 370.0828 Anisotropy = 390.9425 XX= 463.0646 YX= -174.8382 ZX= 133.4817 XY= -150.3226 YY= 359.6957 ZY= -50.0458 XZ= 147.0983 YZ= 2.1667 ZZ= 287.4880 Eigenvalues: 180.3620 299.1752 630.7111 24 H Isotropic = 28.9451 Anisotropy = 11.2448 XX= 36.4382 YX= 0.3825 ZX= 0.5332 XY= 0.0062 YY= 25.2895 ZY= 1.2447 XZ= -0.5382 YZ= 1.2560 ZZ= 25.1076 Eigenvalues: 23.9434 26.4502 36.4416 25 H Isotropic = 29.7482 Anisotropy = 9.7484 XX= 28.1928 YX= 0.4731 ZX= 0.4755 XY= 0.4616 YY= 36.2043 ZY= 0.8748 XZ= 0.4382 YZ= -0.0815 ZZ= 24.8476 Eigenvalues: 24.7767 28.2208 36.2471 26 H Isotropic = 29.9300 Anisotropy = 10.1243 XX= 30.2132 YX= 3.3532 ZX= 2.8316 XY= 3.1872 YY= 28.8586 ZY= 3.8024 XZ= 3.0660 YZ= 3.8866 ZZ= 30.7181 Eigenvalues: 25.5921 27.5183 36.6795 27 H Isotropic = 29.1746 Anisotropy = 7.9828 XX= 29.0409 YX= 1.6037 ZX= -2.0075 XY= 1.9779 YY= 25.1789 ZY= 0.1122 XZ= -2.8660 YZ= -0.4198 ZZ= 33.3039 Eigenvalues: 24.4056 28.6216 34.4964 28 H Isotropic = 29.7849 Anisotropy = 8.0254 XX= 33.0110 YX= -0.6393 ZX= 2.9363 XY= -1.4465 YY= 28.0326 ZY= -1.5854 XZ= 3.7772 YZ= -1.4473 ZZ= 28.3110 Eigenvalues: 26.1042 28.1154 35.1351 29 H Isotropic = 28.9759 Anisotropy = 3.9941 XX= 28.5830 YX= 0.5720 ZX= 0.0693 XY= 1.0859 YY= 30.7693 ZY= 1.9502 XZ= 1.9725 YZ= 0.5936 ZZ= 27.5756 Eigenvalues: 26.8108 28.4784 31.6387 30 H Isotropic = 30.1699 Anisotropy = 8.7099 XX= 28.8104 YX= 0.1136 ZX= 2.2766 XY= -0.4570 YY= 30.9577 ZY= -6.0981 XZ= 1.0330 YZ= -3.6886 ZZ= 30.7417 Eigenvalues: 25.5863 28.9470 35.9765 31 H Isotropic = 25.7998 Anisotropy = 6.1720 XX= 29.4268 YX= 1.0754 ZX= 2.2869 XY= 1.6475 YY= 23.5797 ZY= -0.8679 XZ= 0.2036 YZ= -1.2119 ZZ= 24.3930 Eigenvalues: 22.3937 25.0912 29.9145 32 H Isotropic = 29.0833 Anisotropy = 8.0173 XX= 30.2287 YX= 0.1506 ZX= 1.0350 XY= -0.8214 YY= 25.1096 ZY= -5.2335 XZ= 0.6176 YZ= -3.9881 ZZ= 31.9116 Eigenvalues: 22.7805 30.0413 34.4282 33 H Isotropic = 28.9546 Anisotropy = 7.4046 XX= 33.2275 YX= -0.4362 ZX= -2.7754 XY= -0.4540 YY= 27.7861 ZY= 2.1740 XZ= -1.3754 YZ= 1.0399 ZZ= 25.8502 Eigenvalues: 24.6312 28.3416 33.8910 34 H Isotropic = 29.3510 Anisotropy = 4.1599 XX= 30.6945 YX= -2.3356 ZX= 1.3678 XY= -2.5016 YY= 27.7776 ZY= 2.0054 XZ= 0.4392 YZ= 2.4710 ZZ= 29.5809 Eigenvalues: 25.1229 30.8058 32.1243 35 H Isotropic = 29.7519 Anisotropy = 7.7258 XX= 29.5932 YX= 1.9817 ZX= 3.5078 XY= 2.7083 YY= 32.4587 ZY= 2.0181 XZ= 2.7438 YZ= 0.9646 ZZ= 27.2039 Eigenvalues: 25.0506 29.3027 34.9025 36 H Isotropic = 29.2561 Anisotropy = 5.6323 XX= 32.0743 YX= -0.2974 ZX= -2.3589 XY= 0.2596 YY= 30.1143 ZY= -2.2283 XZ= -2.3542 YZ= -2.0389 ZZ= 25.5797 Eigenvalues: 24.1185 30.6388 33.0110 37 H Isotropic = 29.4442 Anisotropy = 4.4471 XX= 27.1938 YX= -0.2054 ZX= 0.3445 XY= 1.6540 YY= 28.9088 ZY= 0.3155 XZ= -0.0383 YZ= 1.1824 ZZ= 32.2299 Eigenvalues: 26.9263 28.9973 32.4089 38 H Isotropic = 30.5158 Anisotropy = 12.2962 XX= 30.1070 YX= 2.9745 ZX= -3.3445 XY= 3.3165 YY= 33.1696 ZY= -5.0606 XZ= -3.5768 YZ= -5.0224 ZZ= 28.2708 Eigenvalues: 24.6812 28.1529 38.7133 39 H Isotropic = 30.5195 Anisotropy = 7.2473 XX= 29.8389 YX= 1.8452 ZX= -2.1003 XY= 2.1757 YY= 33.6422 ZY= 3.8234 XZ= -1.6157 YZ= 2.6251 ZZ= 28.0775 Eigenvalues: 25.1933 31.0142 35.3511 40 H Isotropic = 30.2340 Anisotropy = 6.8679 XX= 30.8690 YX= -1.9960 ZX= 0.1097 XY= -1.8539 YY= 32.1940 ZY= -3.0268 XZ= -0.6434 YZ= -4.1661 ZZ= 27.6391 Eigenvalues: 25.3996 30.4898 34.8126 41 H Isotropic = 30.4799 Anisotropy = 7.5247 XX= 31.6366 YX= -2.8803 ZX= 0.4180 XY= -3.0447 YY= 33.1534 ZY= 0.5868 XZ= -0.7491 YZ= 0.7219 ZZ= 26.6497 Eigenvalues: 26.5801 29.3633 35.4964 42 H Isotropic = 29.4165 Anisotropy = 8.2945 XX= 31.9842 YX= 4.2895 ZX= -2.6809 XY= 1.9661 YY= 29.7152 ZY= 1.2473 XZ= -3.8434 YZ= -0.4441 ZZ= 26.5501 Eigenvalues: 24.3928 28.9105 34.9461 43 H Isotropic = 31.1404 Anisotropy = 7.3714 XX= 30.3269 YX= 0.4625 ZX= 0.6306 XY= 0.8744 YY= 30.6682 ZY= 4.5009 XZ= 1.0691 YZ= 3.9247 ZZ= 32.4261 Eigenvalues: 27.2435 30.1229 36.0547 44 H Isotropic = 30.7853 Anisotropy = 9.6365 XX= 35.2569 YX= -3.2709 ZX= -1.0384 XY= -3.6273 YY= 29.4419 ZY= 1.4957 XZ= -1.5229 YZ= 1.6224 ZZ= 27.6571 Eigenvalues: 26.6757 28.4706 37.2096 45 H Isotropic = 30.5468 Anisotropy = 8.5152 XX= 29.1039 YX= 0.6025 ZX= -2.6152 XY= 0.4209 YY= 27.1652 ZY= -0.3479 XZ= -2.1355 YZ= -0.7807 ZZ= 35.3712 Eigenvalues: 27.0383 28.3784 36.2235 46 H Isotropic = 30.1262 Anisotropy = 8.3504 XX= 31.1196 YX= 3.2006 ZX= -1.4796 XY= 4.0689 YY= 32.3118 ZY= 2.5947 XZ= -0.2967 YZ= 2.9279 ZZ= 26.9473 Eigenvalues: 24.8295 29.8560 35.6931 47 H Isotropic = 30.1909 Anisotropy = 8.0710 XX= 29.7028 YX= 3.5318 ZX= -1.3622 XY= 2.7806 YY= 33.1849 ZY= 3.7926 XZ= -2.4182 YZ= 2.7202 ZZ= 27.6852 Eigenvalues: 24.3123 30.6889 35.5716 48 H Isotropic = 30.7737 Anisotropy = 9.7825 XX= 29.5402 YX= 3.4904 ZX= -3.0951 XY= 3.8006 YY= 31.2881 ZY= -3.9577 XZ= -2.3125 YZ= -2.6364 ZZ= 31.4927 Eigenvalues: 26.6627 28.3630 37.2954 49 H Isotropic = 30.8423 Anisotropy = 10.0702 XX= 37.1434 YX= 0.5804 ZX= 1.5898 XY= 2.1630 YY= 27.8732 ZY= 0.4115 XZ= 1.2853 YZ= 0.1744 ZZ= 27.5101 Eigenvalues: 27.2791 27.6919 37.5557 50 H Isotropic = 28.5812 Anisotropy = 10.4702 XX= 27.6680 YX= -0.3647 ZX= 0.3830 XY= -0.1450 YY= 34.9326 ZY= -2.5359 XZ= 1.1995 YZ= -2.9470 ZZ= 23.1430 Eigenvalues: 22.4380 27.7443 35.5613 51 H Isotropic = 28.7293 Anisotropy = 12.9326 XX= 27.3652 YX= -3.9267 ZX= -1.5896 XY= -4.9223 YY= 29.2909 ZY= 6.0043 XZ= -2.7115 YZ= 5.4869 ZZ= 29.5320 Eigenvalues: 22.7234 26.1135 37.3511 52 H Isotropic = 28.8413 Anisotropy = 13.3135 XX= 32.2316 YX= -6.5190 ZX= 3.4094 XY= -5.3440 YY= 28.2766 ZY= -0.4295 XZ= 4.1332 YZ= -1.9148 ZZ= 26.0156 Eigenvalues: 23.1403 25.6666 37.7169 53 H Isotropic = 28.5718 Anisotropy = 11.2619 XX= 33.8094 YX= 1.5333 ZX= -4.6973 XY= 1.0369 YY= 25.9860 ZY= 0.4177 XZ= -4.6659 YZ= 0.5291 ZZ= 25.9201 Eigenvalues: 23.3716 26.2642 36.0798 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.01D+02 3.36D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.88D+01 5.79D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.72D-01 5.84D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.01D-03 2.42D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.55D-06 1.03D-04. 87 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.32D-09 2.31D-06. 4 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.18D-12 1.11D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.29D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 889 with 162 vectors. Isotropic polarizability for W= 0.000000 279.77 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.190184D+02 0.177336D+02 0.591768D+01 2 -0.388110D+02 -0.771726D+01 -0.412520D+02 3 0.790572D+02 0.497463D+01 -0.780740D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.855801D+01 0.379500D+02 0.778121D+02 2 -0.452399D+02 0.101698D+02 -0.102892D+03 3 0.378134D+02 0.532912D+02 -0.187278D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.562283D+01 0.435811D+01 -0.679053D+01 2 0.435811D+01 0.814796D+01 0.286929D+01 3 -0.679053D+01 0.286929D+01 0.968652D+00 OR G Eigenvalues: -11.2761 5.2180 9.5519 Iso= -1.1646 Eigenvectors: (1) 0.817537 -0.259378 0.514156 (2) -0.537902 -0.025094 0.842634 (3) 0.205658 0.965450 0.160035 w= 0.000000 a.u., Optical Rotation Beta= -1.1646 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -128.40 deg. AAT (total): -0.0039 -0.0276 0.1051 -0.1998 0.0784 0.1471 -0.2330 0.2362 -0.1757 -0.0926 -0.0506 -0.2809 -0.2535 -0.0984 -0.2459 0.2393 0.1062 0.1640 -0.0415 0.1159 -0.0499 -0.1064 0.0918 0.0384 0.0451 -0.0219 0.0811 0.0871 -0.2028 -0.2076 0.2044 -0.3066 -0.5411 -0.0339 0.1436 0.1015 -0.0331 0.2374 0.2828 0.0133 0.1649 0.1082 0.0201 -0.0089 -0.1883 -0.2248 0.2931 0.8945 -0.3878 0.5161 1.1217 0.0359 -0.2489 -0.2085 0.0799 0.1367 0.0822 0.4161 -0.0181 0.2153 -0.1686 -0.2957 0.0059 -0.0741 -0.0778 -0.0653 -0.0095 -0.2279 -0.4397 0.1597 0.2316 0.2059 0.2320 -0.9417 -1.1885 0.9960 0.3689 0.1447 0.6579 0.6030 -0.4103 0.0255 -0.0760 -0.0388 -0.1712 0.2628 0.1062 -0.1212 0.0526 0.0195 0.1363 0.0010 -0.0590 0.1231 -0.2798 0.5918 0.2478 -0.2864 -0.0283 -0.0536 -0.1428 0.0618 0.0742 0.0578 0.0835 -0.0963 0.0997 -0.0349 0.0149 0.1315 -0.0740 -0.0837 -0.0235 0.0487 -0.0317 -0.0380 0.0216 0.0630 -0.0817 -0.1277 0.0188 -0.0250 0.0003 0.0262 -0.1619 0.0578 -0.1434 -0.2645 0.2304 0.5660 -0.5690 -0.5386 -0.3779 0.1480 0.4912 -0.0286 -0.0004 0.0923 0.1064 0.0526 0.1064 -0.0513 -0.1243 0.0715 -0.0232 -0.0923 0.0502 0.0895 0.0080 -0.0659 -0.1130 -0.0058 0.0345 0.0282 -0.0161 0.0256 -0.0513 0.0047 -0.0037 0.0603 0.0133 -0.0303 0.0690 1.4261 0.2262 -1.7015 -0.3793 -0.4237 -0.1402 -0.2664 0.0485 -0.1928 0.1235 -0.1919 -0.2225 0.3110 -0.2768 0.0140 0.0155 0.0288 -0.3567 -0.0716 0.0254 0.1479 0.4303 0.0953 0.1048 0.0596 -0.3002 0.3172 0.2894 -0.1744 -0.2312 -0.6928 0.2198 -0.2064 -0.3690 0.2198 0.0578 -0.3373 0.0209 0.5688 0.0885 -0.6512 0.0685 0.4779 -0.0623 0.0077 -0.0629 -0.0724 0.0988 -0.0207 0.1077 0.0197 -0.1086 0.0684 0.0184 -0.0017 0.2351 -0.1140 0.0031 -0.0096 -0.0829 0.0199 -0.0745 -0.0288 -0.0283 0.0790 -0.1056 0.0314 0.0467 -0.1208 0.2134 -0.0337 0.0358 -0.0159 -0.0381 0.0969 0.0192 0.0272 0.2369 -0.3431 -0.0226 0.0141 -0.0499 -0.0157 -0.0318 0.0811 0.1028 0.0553 -0.0110 -0.0895 0.0480 0.1624 -0.1885 -0.2568 -0.1290 -0.0443 -0.0020 -0.0023 0.1110 0.0519 -0.1912 -0.1131 0.2123 0.0836 -0.0490 0.0046 -0.1270 -0.1319 -0.0514 0.1383 -0.1557 0.1931 0.0079 0.0556 0.0914 0.0391 0.0339 0.0743 0.1380 0.0150 -0.1141 0.0262 0.0301 0.0297 -0.1792 -0.0893 0.0278 -0.1530 0.2307 0.1727 0.0303 0.0315 -0.1007 0.0243 -0.0286 -0.0198 0.1169 -0.0130 -0.0968 -0.0817 -0.0129 -0.0315 -0.0765 0.0491 0.0010 0.1429 -0.1347 -0.2241 0.1082 -0.0663 -0.0895 0.1979 -0.0881 0.1045 -0.1672 0.2630 0.0634 -0.0004 0.0050 -0.0302 -0.0483 -0.0971 -0.0272 -0.1544 0.0772 0.0737 0.0819 -0.0658 -0.2257 0.1514 -0.0362 0.0256 -0.0091 -0.0321 0.0159 -0.0441 -0.0499 0.1185 -0.0699 0.0281 -0.0736 0.1272 -0.0701 -0.1980 0.0067 0.1180 -0.1357 -0.0108 0.0029 -0.0767 -0.0183 0.1858 0.1932 -0.0663 -0.2232 0.0016 0.0707 0.1278 -0.1065 -0.1202 -0.1240 0.2424 0.1135 -0.2212 0.0264 0.0268 0.0322 0.1839 0.0652 0.1455 -0.0557 -0.0402 -0.0073 -0.1782 0.1606 -0.2301 -0.0868 -0.0632 0.1146 -0.1809 -0.0742 0.1506 0.0144 -0.1940 0.1413 -0.0822 -0.2351 -0.1493 0.0486 0.0545 -0.1734 0.0291 0.1375 -0.0059 0.0066 0.2107 0.0649 -0.0716 0.1891 0.0130 -0.1966 -0.3104 -0.1204 0.0638 -0.0164 0.0787 0.1053 -0.1850 0.3559 0.1542 0.0193 0.0848 -0.0174 0.0022 0.0547 0.2342 -0.2962 0.3064 -0.0271 -0.0805 0.3205 -0.0199 0.1752 0.1412 -0.2070 0.1767 -0.0351 0.0888 -0.3364 -0.1998 0.0711 -0.2341 -0.3141 0.0250 0.0807 -0.0312 0.0376 0.1731 -0.1315 0.0710 0.1015 -0.0141 -0.2747 -0.1445 -0.3079 0.0407 0.1138 0.2423 -0.0215 -0.1088 0.0396 0.1649 0.1077 0.0902 0.1222 0.0565 -0.0748 0.0343 0.1922 0.2627 -0.0576 -0.0437 0.0134 -0.0470 0.0009 -0.0006 -0.1024 -0.2512 -0.2867 0.0526 0.0818 -0.0518 0.1981 0.1926 0.1307 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87172 -88.86511 -19.13165 -10.27090 -10.25208 Alpha occ. eigenvalues -- -10.22107 -10.21457 -10.20933 -10.20822 -10.19588 Alpha occ. eigenvalues -- -10.19299 -10.18746 -10.18541 -10.18267 -10.18158 Alpha occ. eigenvalues -- -10.17775 -10.17565 -10.17392 -10.17364 -10.17148 Alpha occ. eigenvalues -- -10.17124 -10.16942 -10.16887 -7.93307 -7.92490 Alpha occ. eigenvalues -- -5.89812 -5.89477 -5.89016 -5.88754 -5.88656 Alpha occ. eigenvalues -- -5.87942 -1.03444 -0.86156 -0.85516 -0.82370 Alpha occ. eigenvalues -- -0.78371 -0.77673 -0.75644 -0.75035 -0.72585 Alpha occ. eigenvalues -- -0.72340 -0.69764 -0.67534 -0.66841 -0.65336 Alpha occ. eigenvalues -- -0.64242 -0.61442 -0.59408 -0.58448 -0.58270 Alpha occ. eigenvalues -- -0.55102 -0.53148 -0.49849 -0.49309 -0.47760 Alpha occ. eigenvalues -- -0.47292 -0.46967 -0.46807 -0.45624 -0.45069 Alpha occ. eigenvalues -- -0.44703 -0.43611 -0.43195 -0.42691 -0.41514 Alpha occ. eigenvalues -- -0.41200 -0.40563 -0.39930 -0.39003 -0.38807 Alpha occ. eigenvalues -- -0.38506 -0.38096 -0.37525 -0.37133 -0.36651 Alpha occ. eigenvalues -- -0.36087 -0.35352 -0.35303 -0.35173 -0.34508 Alpha occ. eigenvalues -- -0.33828 -0.33305 -0.32760 -0.32521 -0.31933 Alpha occ. eigenvalues -- -0.31590 -0.30739 -0.30229 -0.30079 -0.28759 Alpha occ. eigenvalues -- -0.28296 -0.23492 -0.23214 -0.22171 -0.21699 Alpha virt. eigenvalues -- -0.01624 0.00627 0.02170 0.04372 0.07192 Alpha virt. eigenvalues -- 0.07964 0.08290 0.09506 0.10249 0.10878 Alpha virt. eigenvalues -- 0.11711 0.11898 0.12395 0.12674 0.13368 Alpha virt. eigenvalues -- 0.13682 0.14023 0.14719 0.15145 0.15284 Alpha virt. eigenvalues -- 0.16364 0.16520 0.16908 0.17529 0.17789 Alpha virt. eigenvalues -- 0.18034 0.18553 0.18906 0.19070 0.19484 Alpha virt. eigenvalues -- 0.20144 0.20454 0.20883 0.21473 0.21736 Alpha virt. eigenvalues -- 0.22333 0.22693 0.22872 0.23250 0.23629 Alpha virt. eigenvalues -- 0.23944 0.24487 0.24749 0.25303 0.26263 Alpha virt. eigenvalues -- 0.26678 0.27602 0.28120 0.28812 0.29800 Alpha virt. eigenvalues -- 0.30383 0.31645 0.32872 0.33460 0.34685 Alpha virt. eigenvalues -- 0.35731 0.36852 0.38233 0.39073 0.40550 Alpha virt. eigenvalues -- 0.41289 0.42159 0.43245 0.45838 0.46816 Alpha virt. eigenvalues -- 0.47281 0.48535 0.50509 0.51099 0.51753 Alpha virt. eigenvalues -- 0.51812 0.52535 0.53805 0.54508 0.55264 Alpha virt. eigenvalues -- 0.56217 0.56676 0.56939 0.58001 0.58140 Alpha virt. eigenvalues -- 0.58753 0.59766 0.60016 0.60800 0.61116 Alpha virt. eigenvalues -- 0.62642 0.63054 0.64087 0.64594 0.64966 Alpha virt. eigenvalues -- 0.65496 0.66165 0.67046 0.67415 0.68211 Alpha virt. eigenvalues -- 0.68531 0.69879 0.70317 0.71155 0.72670 Alpha virt. eigenvalues -- 0.72998 0.73293 0.74450 0.74914 0.75194 Alpha virt. eigenvalues -- 0.76866 0.77679 0.78773 0.79815 0.80787 Alpha virt. eigenvalues -- 0.81368 0.81978 0.82674 0.82849 0.83342 Alpha virt. eigenvalues -- 0.83769 0.84515 0.85017 0.85488 0.85936 Alpha virt. eigenvalues -- 0.86280 0.86816 0.86962 0.87328 0.88077 Alpha virt. eigenvalues -- 0.88363 0.88991 0.89236 0.89626 0.90485 Alpha virt. eigenvalues -- 0.90528 0.90860 0.91370 0.91891 0.92678 Alpha virt. eigenvalues -- 0.93253 0.93460 0.93591 0.94355 0.95165 Alpha virt. eigenvalues -- 0.95439 0.96193 0.96694 0.97317 0.97865 Alpha virt. eigenvalues -- 0.98258 0.98754 0.99815 1.00131 1.01066 Alpha virt. eigenvalues -- 1.01783 1.02710 1.03194 1.04174 1.06193 Alpha virt. eigenvalues -- 1.07121 1.07948 1.08615 1.09399 1.10959 Alpha virt. eigenvalues -- 1.11955 1.12613 1.13480 1.14898 1.17241 Alpha virt. eigenvalues -- 1.17809 1.19933 1.20338 1.23925 1.25127 Alpha virt. eigenvalues -- 1.28082 1.29003 1.29466 1.31121 1.32297 Alpha virt. eigenvalues -- 1.35440 1.36752 1.39089 1.41214 1.42273 Alpha virt. eigenvalues -- 1.43299 1.43518 1.44909 1.45908 1.48564 Alpha virt. eigenvalues -- 1.49317 1.50467 1.50990 1.51884 1.54287 Alpha virt. eigenvalues -- 1.56180 1.56733 1.57688 1.59688 1.61235 Alpha virt. eigenvalues -- 1.62724 1.63811 1.65396 1.66771 1.67509 Alpha virt. eigenvalues -- 1.69534 1.70573 1.71584 1.72394 1.73086 Alpha virt. eigenvalues -- 1.74234 1.74767 1.76410 1.76709 1.77981 Alpha virt. eigenvalues -- 1.79134 1.80095 1.80792 1.81577 1.82474 Alpha virt. eigenvalues -- 1.82919 1.84617 1.85254 1.85778 1.86543 Alpha virt. eigenvalues -- 1.87353 1.87778 1.89305 1.89364 1.90469 Alpha virt. eigenvalues -- 1.90795 1.91303 1.92362 1.93759 1.95168 Alpha virt. eigenvalues -- 1.95713 1.96273 1.96470 1.97342 1.98484 Alpha virt. eigenvalues -- 1.99560 2.00159 2.01306 2.02174 2.02994 Alpha virt. eigenvalues -- 2.04397 2.05228 2.05716 2.05928 2.06516 Alpha virt. eigenvalues -- 2.06780 2.06997 2.07991 2.09036 2.09705 Alpha virt. eigenvalues -- 2.11001 2.11930 2.12362 2.12960 2.13887 Alpha virt. eigenvalues -- 2.14079 2.14983 2.15303 2.15547 2.15911 Alpha virt. eigenvalues -- 2.17924 2.18194 2.19363 2.19613 2.20524 Alpha virt. eigenvalues -- 2.21352 2.22654 2.23267 2.24704 2.25890 Alpha virt. eigenvalues -- 2.26638 2.28005 2.28056 2.30368 2.31205 Alpha virt. eigenvalues -- 2.31765 2.31825 2.32345 2.33839 2.34506 Alpha virt. eigenvalues -- 2.36498 2.37192 2.38456 2.39382 2.39763 Alpha virt. eigenvalues -- 2.40647 2.40737 2.42702 2.43480 2.45200 Alpha virt. eigenvalues -- 2.45786 2.45996 2.47376 2.48347 2.49231 Alpha virt. eigenvalues -- 2.49514 2.49871 2.51180 2.51605 2.53604 Alpha virt. eigenvalues -- 2.54116 2.55414 2.56289 2.58750 2.59600 Alpha virt. eigenvalues -- 2.60044 2.61585 2.61805 2.62260 2.63925 Alpha virt. eigenvalues -- 2.65307 2.65471 2.66964 2.67025 2.67861 Alpha virt. eigenvalues -- 2.69266 2.69456 2.70227 2.71570 2.72293 Alpha virt. eigenvalues -- 2.73434 2.74163 2.74575 2.76071 2.76607 Alpha virt. eigenvalues -- 2.77300 2.78383 2.80086 2.80567 2.80956 Alpha virt. eigenvalues -- 2.82351 2.82663 2.83399 2.84259 2.85210 Alpha virt. eigenvalues -- 2.86387 2.86654 2.88362 2.88786 2.89389 Alpha virt. eigenvalues -- 2.89848 2.90960 2.91591 2.93328 2.94273 Alpha virt. eigenvalues -- 2.95838 2.97862 2.98604 2.99824 3.02407 Alpha virt. eigenvalues -- 3.03483 3.06043 3.09406 3.12403 3.13961 Alpha virt. eigenvalues -- 3.21040 3.22888 3.24796 3.26436 3.26621 Alpha virt. eigenvalues -- 3.28469 3.32020 3.32789 3.33477 3.35217 Alpha virt. eigenvalues -- 3.36348 3.38354 3.39999 3.43753 3.44193 Alpha virt. eigenvalues -- 3.44388 3.45214 3.45927 3.46669 3.47208 Alpha virt. eigenvalues -- 3.48095 3.49124 3.49674 3.50890 3.51892 Alpha virt. eigenvalues -- 3.52545 3.54671 3.55695 3.58048 3.59163 Alpha virt. eigenvalues -- 3.93488 4.01162 4.13910 4.25262 4.26903 Alpha virt. eigenvalues -- 4.36710 4.37682 4.42506 4.43786 4.49234 Alpha virt. eigenvalues -- 4.50779 4.57052 4.58669 4.62409 4.64217 Alpha virt. eigenvalues -- 4.66701 4.67466 4.76724 4.78401 4.85324 Alpha virt. eigenvalues -- 4.88019 4.88763 4.96262 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.119123 2 C -0.243603 3 C -0.195754 4 C -0.067565 5 C 0.015770 6 C -0.234635 7 C -0.174033 8 C -0.207717 9 C 0.440545 10 C -0.036605 11 C -0.286191 12 C -0.146688 13 C -0.187396 14 C -0.181013 15 C -0.028974 16 C -0.328073 17 C -0.329338 18 C -0.312754 19 O -0.478190 20 S 0.112593 21 C -0.344755 22 C -0.329778 23 S 0.077200 24 H 0.142232 25 H 0.100928 26 H 0.091739 27 H 0.116463 28 H 0.083711 29 H 0.102665 30 H 0.126103 31 H 0.084100 32 H 0.110096 33 H 0.122914 34 H 0.111148 35 H 0.103682 36 H 0.104326 37 H 0.130889 38 H 0.093175 39 H 0.097653 40 H 0.096862 41 H 0.105152 42 H 0.109582 43 H 0.105796 44 H 0.100140 45 H 0.105995 46 H 0.101551 47 H 0.107000 48 H 0.103928 49 H 0.099952 50 H 0.146786 51 H 0.144453 52 H 0.148893 53 H 0.149918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119123 2 C -0.000443 3 C 0.012449 4 C 0.016146 5 C 0.015770 6 C -0.005867 7 C -0.089933 8 C 0.025293 9 C 0.440545 10 C 0.074542 11 C -0.286191 12 C 0.061320 13 C 0.036669 14 C 0.013501 15 C -0.028974 16 C -0.007544 17 C -0.021653 18 C -0.001874 19 O -0.478190 20 S 0.112593 21 C -0.053516 22 C -0.030967 23 S 0.077200 APT charges: 1 1 C -0.001093 2 C 0.044485 3 C 0.053279 4 C 0.156360 5 C 0.096805 6 C -0.107743 7 C -0.054876 8 C 0.048883 9 C 0.821469 10 C 0.058532 11 C 0.361650 12 C 0.024755 13 C 0.070465 14 C 0.152158 15 C -0.054590 16 C 0.022203 17 C 0.046501 18 C 0.078084 19 O -0.786233 20 S -0.183439 21 C 0.135114 22 C 0.128926 23 S -0.275480 24 H 0.031930 25 H -0.049878 26 H -0.054552 27 H 0.009582 28 H -0.088908 29 H -0.012673 30 H -0.023529 31 H -0.008088 32 H -0.041048 33 H 0.017344 34 H -0.062105 35 H -0.043273 36 H -0.036002 37 H 0.024889 38 H -0.076500 39 H -0.054138 40 H -0.053816 41 H -0.026062 42 H 0.003184 43 H -0.023276 44 H -0.033389 45 H -0.026298 46 H -0.012143 47 H -0.009047 48 H -0.034400 49 H -0.050870 50 H -0.040027 51 H -0.023654 52 H -0.005394 53 H -0.034077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001093 2 C 0.026537 3 C 0.008310 4 C 0.067453 5 C 0.096805 6 C -0.143945 7 C -0.062964 8 C 0.025179 9 C 0.821469 10 C -0.003573 11 C 0.361650 12 C -0.054520 13 C 0.018855 14 C 0.044204 15 C -0.054590 16 C -0.023951 17 C -0.025327 18 C -0.016233 19 O -0.786233 20 S -0.183439 21 C 0.071433 22 C 0.089455 23 S -0.275480 Electronic spatial extent (au): = 7657.3881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6043 Y= 1.0747 Z= 1.1035 Tot= 1.6546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.1859 YY= -146.3201 ZZ= -162.4386 XY= -6.6789 XZ= -2.0017 YZ= 1.3204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1290 YY= 3.9947 ZZ= -12.1237 XY= -6.6789 XZ= -2.0017 YZ= 1.3204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.7026 YYY= -2.6814 ZZZ= 0.9527 XYY= 22.0545 XXY= -27.8320 XXZ= -25.1305 XZZ= -11.1920 YZZ= 3.9688 YYZ= -10.5904 XYZ= 1.9140 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6546.3536 YYYY= -2166.5472 ZZZZ= -1458.5583 XXXY= -176.6017 XXXZ= -41.7489 YYYX= -53.9969 YYYZ= 2.6210 ZZZX= -8.5667 ZZZY= 2.4079 XXYY= -1418.9860 XXZZ= -1411.5903 YYZZ= -603.0382 XXYZ= -7.5890 YYXZ= 5.9226 ZZXY= -8.0236 N-N= 2.570735929970D+03 E-N=-9.016918204225D+03 KE= 1.640904282527D+03 Exact polarizability: 321.837 -6.315 263.667 9.570 8.970 253.814 Approx polarizability: 372.586 -10.395 343.116 17.379 19.821 366.413 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2195 -0.0006 0.0017 0.0019 5.8926 19.6564 Low frequencies --- 49.7922 62.8836 94.5379 Diagonal vibrational polarizability: 22.8336423 36.1908031 14.7964094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 49.6447 62.7815 94.4578 Red. masses -- 3.9550 3.8778 5.5084 Frc consts -- 0.0057 0.0090 0.0290 IR Inten -- 1.3848 2.4442 1.1779 Dip. str. -- 111.2797 155.3130 49.7504 Rot. str. -- 4.7163 -4.8289 -5.9905 E-M angle -- 54.6964 119.1582 129.2564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 0.00 -0.03 -0.06 0.00 0.00 0.04 2 6 -0.13 -0.02 -0.03 -0.06 0.02 -0.10 -0.01 0.00 0.03 3 6 -0.12 0.03 -0.01 -0.09 0.07 -0.04 -0.06 -0.04 0.05 4 6 -0.05 0.05 0.01 -0.05 0.04 0.03 -0.05 -0.04 0.06 5 6 -0.05 0.06 0.01 0.00 -0.01 0.02 -0.01 -0.03 0.07 6 6 0.00 0.01 -0.01 -0.03 0.03 0.05 -0.06 -0.03 0.01 7 6 -0.02 -0.04 -0.04 0.03 -0.06 -0.07 0.01 0.02 0.01 8 6 -0.03 -0.08 -0.08 0.03 -0.06 -0.13 0.00 0.01 -0.06 9 6 -0.01 -0.05 0.01 -0.03 0.01 0.00 -0.03 0.02 -0.10 10 6 -0.01 -0.06 -0.01 0.01 -0.03 -0.04 -0.01 0.01 -0.04 11 6 0.01 -0.02 0.01 0.04 0.03 -0.02 0.03 0.01 0.04 12 6 -0.01 0.00 0.02 0.00 0.04 -0.03 0.08 0.03 0.16 13 6 -0.01 -0.04 -0.01 -0.03 0.01 -0.04 0.15 -0.01 0.05 14 6 -0.02 -0.04 -0.03 -0.02 0.00 -0.02 0.05 -0.01 -0.10 15 6 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.11 16 6 0.02 -0.04 0.01 0.03 -0.03 0.02 0.00 0.04 -0.14 17 6 0.02 0.08 0.03 0.05 -0.05 0.08 0.00 -0.04 0.08 18 6 -0.10 0.11 0.03 -0.02 0.00 0.01 0.01 -0.06 0.12 19 8 -0.02 -0.11 0.04 -0.05 0.02 -0.02 -0.06 0.10 -0.17 20 16 0.08 -0.02 0.01 0.10 0.01 -0.01 0.09 0.13 -0.06 21 6 0.24 0.10 -0.05 -0.11 -0.10 0.19 0.02 0.05 -0.07 22 6 0.14 0.15 0.02 -0.04 -0.11 0.11 -0.04 -0.06 0.07 23 16 0.00 0.00 0.03 0.06 0.10 0.02 -0.10 -0.12 0.07 24 1 -0.13 -0.07 -0.05 -0.07 0.02 -0.13 -0.02 0.06 0.00 25 1 -0.18 -0.01 -0.02 -0.06 0.02 -0.13 0.05 -0.01 0.03 26 1 -0.15 0.06 0.00 -0.11 0.09 -0.03 -0.06 -0.06 0.09 27 1 -0.11 0.01 -0.02 -0.12 0.09 -0.04 -0.10 -0.04 0.02 28 1 -0.05 0.09 0.03 -0.06 0.07 0.08 -0.07 -0.05 0.08 29 1 0.02 0.04 -0.03 0.00 0.01 0.08 -0.02 -0.04 0.03 30 1 0.03 0.00 -0.02 -0.05 0.06 0.07 -0.13 -0.04 0.02 31 1 0.01 -0.03 -0.03 0.06 -0.09 -0.04 0.04 0.03 0.01 32 1 -0.01 -0.15 -0.11 0.06 -0.15 -0.17 0.04 -0.02 -0.08 33 1 -0.06 -0.04 -0.14 -0.01 0.00 -0.21 -0.03 0.03 -0.09 34 1 -0.04 -0.09 0.02 -0.03 -0.06 0.00 -0.07 0.03 -0.04 35 1 -0.05 0.01 0.03 -0.02 0.06 -0.04 -0.04 0.03 0.20 36 1 0.01 0.02 0.05 0.01 0.06 -0.03 0.15 0.06 0.26 37 1 0.00 -0.07 0.01 -0.03 -0.01 -0.02 0.25 -0.04 0.03 38 1 -0.03 -0.05 -0.03 -0.05 0.01 -0.06 0.17 -0.01 0.08 39 1 -0.04 -0.01 -0.04 -0.02 0.01 -0.03 -0.05 0.05 -0.10 40 1 -0.03 -0.07 -0.04 -0.04 -0.01 -0.02 0.09 -0.07 -0.20 41 1 0.00 -0.04 0.02 0.00 -0.04 0.06 0.04 0.06 -0.17 42 1 0.04 -0.04 0.04 0.06 -0.05 0.05 -0.04 0.07 -0.16 43 1 0.04 -0.03 -0.01 0.06 -0.03 0.00 -0.02 0.03 -0.12 44 1 0.02 0.11 0.06 0.04 -0.03 0.14 -0.02 -0.07 0.12 45 1 0.03 0.08 0.03 0.09 -0.09 0.06 0.06 -0.03 0.09 46 1 0.05 0.05 0.00 0.06 -0.06 0.08 -0.03 -0.01 0.04 47 1 -0.15 0.10 0.02 -0.05 0.02 -0.03 0.02 -0.06 0.12 48 1 -0.10 0.11 0.04 0.02 -0.04 0.00 0.05 -0.04 0.13 49 1 -0.09 0.15 0.06 -0.03 0.02 0.07 -0.01 -0.09 0.14 50 1 0.33 0.00 -0.12 -0.24 0.05 0.30 -0.05 0.01 -0.18 51 1 0.31 0.22 -0.07 -0.15 -0.30 0.26 0.08 0.11 -0.07 52 1 0.19 0.18 0.00 -0.10 -0.11 0.19 -0.11 -0.12 0.06 53 1 0.10 0.24 0.08 0.01 -0.23 0.04 0.03 -0.04 0.18 4 5 6 A A A Frequencies -- 107.6951 139.3916 163.4260 Red. masses -- 3.9176 4.5631 4.0440 Frc consts -- 0.0268 0.0522 0.0636 IR Inten -- 2.3737 2.5856 1.2554 Dip. str. -- 87.9313 73.9989 30.6459 Rot. str. -- -1.2863 -9.2354 5.5938 E-M angle -- 96.6141 109.8232 66.4427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.05 0.07 0.00 0.10 -0.01 -0.10 2 6 -0.03 -0.08 0.06 0.08 0.11 -0.02 0.04 0.01 -0.13 3 6 0.00 -0.10 0.03 -0.01 0.02 0.00 -0.01 0.04 -0.07 4 6 0.03 -0.04 -0.04 -0.02 0.01 -0.01 0.01 0.02 -0.02 5 6 0.02 0.05 0.00 0.05 0.06 0.02 0.11 0.01 -0.01 6 6 0.05 -0.06 -0.12 -0.04 0.03 -0.10 0.01 0.01 -0.04 7 6 0.02 -0.03 0.02 0.03 -0.06 0.07 0.06 -0.05 -0.06 8 6 0.02 -0.05 -0.03 0.02 -0.06 0.05 0.05 0.00 0.01 9 6 0.04 -0.07 -0.02 -0.03 0.04 -0.12 -0.01 -0.02 0.03 10 6 0.00 -0.02 0.02 -0.03 -0.06 -0.03 -0.01 0.03 0.01 11 6 0.01 0.03 0.01 -0.03 -0.04 -0.02 -0.04 0.02 0.00 12 6 -0.02 0.08 0.07 -0.04 -0.04 -0.03 -0.03 0.00 -0.01 13 6 -0.02 0.09 0.08 -0.06 0.02 0.05 -0.03 -0.03 -0.03 14 6 -0.06 0.01 0.06 -0.03 -0.03 0.11 -0.04 0.00 -0.05 15 6 -0.03 -0.04 0.02 -0.06 -0.08 -0.02 -0.02 0.02 0.01 16 6 -0.07 -0.08 0.01 -0.11 -0.16 0.00 0.02 0.03 0.02 17 6 0.06 0.16 -0.07 0.06 0.09 -0.01 0.22 0.01 0.04 18 6 -0.04 0.11 0.08 0.09 0.02 0.12 0.11 0.00 0.10 19 8 0.09 -0.10 0.03 -0.03 0.18 -0.20 0.02 -0.10 0.09 20 16 0.03 0.10 -0.06 0.00 -0.09 0.02 -0.08 0.01 0.02 21 6 -0.11 -0.01 -0.01 0.07 -0.03 0.04 -0.02 0.04 -0.02 22 6 -0.05 -0.08 -0.03 0.04 0.04 0.02 -0.08 0.02 0.06 23 16 0.03 0.00 -0.03 -0.01 0.02 0.01 -0.14 -0.03 0.04 24 1 -0.03 -0.12 0.06 0.07 0.21 -0.05 0.03 0.01 -0.17 25 1 -0.07 -0.06 0.12 0.18 0.09 -0.02 0.03 0.02 -0.13 26 1 -0.01 -0.09 0.05 0.00 -0.03 0.07 -0.03 0.04 -0.05 27 1 0.03 -0.15 0.02 -0.08 0.02 -0.05 -0.06 0.06 -0.09 28 1 0.04 -0.05 -0.06 -0.04 -0.02 0.02 -0.01 0.02 0.03 29 1 0.03 0.02 -0.22 -0.03 0.07 -0.14 -0.01 0.05 -0.08 30 1 0.11 -0.17 -0.18 -0.06 -0.04 -0.13 0.06 -0.02 -0.07 31 1 0.05 -0.01 0.02 0.02 -0.13 0.11 0.02 -0.08 -0.06 32 1 0.05 -0.10 -0.06 0.05 -0.01 0.05 0.01 0.04 0.03 33 1 -0.01 -0.01 -0.08 0.02 -0.09 0.08 0.11 0.01 0.03 34 1 -0.03 -0.04 0.03 -0.03 -0.02 -0.05 0.00 0.04 0.01 35 1 -0.06 0.05 0.10 0.02 -0.07 -0.03 -0.03 0.02 -0.02 36 1 0.00 0.12 0.09 -0.07 -0.04 -0.08 -0.03 -0.01 -0.01 37 1 0.03 0.12 0.04 -0.09 0.08 0.02 -0.03 -0.06 -0.01 38 1 -0.04 0.12 0.14 -0.06 0.04 0.09 -0.04 -0.04 -0.06 39 1 -0.11 0.01 0.09 -0.01 -0.13 0.18 -0.04 0.05 -0.09 40 1 -0.08 -0.01 0.06 -0.02 0.07 0.19 -0.05 -0.04 -0.08 41 1 -0.11 -0.11 0.01 -0.11 -0.14 0.04 -0.11 -0.05 0.02 42 1 -0.04 -0.11 0.01 -0.11 -0.20 -0.06 0.14 0.00 0.15 43 1 -0.10 -0.05 0.01 -0.14 -0.19 0.04 0.05 0.15 -0.07 44 1 0.07 0.16 -0.08 0.02 0.02 0.02 0.20 0.02 0.15 45 1 0.07 0.24 -0.03 0.14 0.15 0.02 0.33 0.01 0.04 46 1 0.08 0.15 -0.16 0.01 0.14 -0.11 0.24 0.00 -0.03 47 1 -0.09 0.05 0.13 0.10 -0.01 0.16 -0.01 0.07 -0.03 48 1 -0.06 0.18 0.11 0.15 0.07 0.15 0.34 -0.09 0.10 49 1 -0.02 0.14 0.06 0.05 -0.05 0.14 0.03 0.01 0.34 50 1 -0.20 0.06 0.01 0.11 -0.04 0.06 0.00 -0.02 -0.09 51 1 -0.15 -0.09 0.00 0.08 -0.02 0.05 0.03 0.12 -0.03 52 1 -0.10 -0.11 -0.03 0.08 0.08 0.03 -0.10 0.00 0.06 53 1 -0.02 -0.13 -0.05 0.00 0.07 0.01 -0.05 0.04 0.12 7 8 9 A A A Frequencies -- 168.4828 183.4023 195.8600 Red. masses -- 5.9190 3.9552 1.8706 Frc consts -- 0.0990 0.0784 0.0423 IR Inten -- 0.3550 0.2159 0.9599 Dip. str. -- 8.4056 4.6958 19.5525 Rot. str. -- -0.7539 -1.0139 -3.5985 E-M angle -- 107.9061 113.6373 120.7348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.07 -0.02 -0.14 0.03 0.00 -0.03 0.02 2 6 -0.04 0.01 -0.09 -0.05 -0.15 0.03 0.03 -0.03 0.03 3 6 -0.09 0.02 -0.05 0.03 -0.05 0.03 0.09 -0.02 0.00 4 6 -0.04 0.01 -0.01 0.06 -0.03 0.04 0.03 -0.03 -0.02 5 6 0.00 0.00 -0.01 0.01 -0.04 0.04 0.01 0.00 -0.01 6 6 -0.01 -0.01 -0.03 0.05 -0.03 0.00 -0.03 0.01 0.04 7 6 0.00 -0.05 -0.04 0.01 -0.07 -0.03 -0.01 -0.04 0.03 8 6 0.00 -0.03 0.03 0.01 -0.02 -0.05 0.00 -0.03 0.02 9 6 0.00 -0.04 -0.05 0.06 0.04 -0.06 -0.04 0.02 0.01 10 6 0.00 -0.01 0.08 -0.01 0.01 -0.03 -0.01 -0.03 0.01 11 6 0.03 0.02 0.14 -0.03 0.01 -0.02 -0.01 -0.01 0.01 12 6 0.03 0.01 0.15 0.03 -0.02 -0.05 -0.03 0.01 0.02 13 6 0.08 -0.07 0.03 0.06 0.07 0.01 -0.03 -0.05 -0.04 14 6 0.00 -0.07 -0.09 0.08 0.05 0.06 -0.04 -0.03 -0.07 15 6 0.01 -0.05 -0.04 0.03 0.03 -0.03 -0.01 -0.02 0.01 16 6 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.07 -0.01 0.05 17 6 0.05 -0.01 0.02 0.13 -0.06 0.11 0.03 0.06 -0.06 18 6 0.00 0.00 0.02 -0.15 0.12 -0.06 -0.04 0.05 -0.01 19 8 -0.03 0.01 -0.09 0.07 0.10 -0.09 -0.05 0.09 -0.04 20 16 -0.15 0.05 0.16 -0.08 -0.03 0.02 0.01 0.02 -0.01 21 6 -0.10 0.04 0.00 -0.01 0.03 0.03 0.00 0.01 0.00 22 6 0.03 0.05 -0.17 -0.03 0.08 0.01 0.00 0.01 0.00 23 16 0.20 0.01 0.01 -0.06 0.05 0.01 0.00 0.00 0.01 24 1 -0.05 0.02 -0.13 -0.04 -0.21 0.05 0.04 -0.05 0.07 25 1 -0.03 0.01 -0.10 -0.13 -0.13 -0.01 0.01 -0.03 0.02 26 1 -0.10 0.02 -0.02 0.01 0.01 -0.03 0.11 -0.02 -0.05 27 1 -0.12 0.03 -0.08 0.09 -0.04 0.07 0.13 0.00 0.04 28 1 -0.05 0.04 0.03 0.06 -0.02 0.04 0.03 -0.07 -0.05 29 1 0.01 0.00 -0.03 0.06 -0.03 0.00 -0.05 -0.05 0.10 30 1 -0.01 -0.01 -0.03 0.00 -0.04 0.00 -0.05 0.07 0.07 31 1 -0.03 -0.06 -0.04 0.03 -0.04 -0.04 -0.01 -0.05 0.04 32 1 -0.03 -0.04 0.04 0.02 -0.02 -0.06 0.01 -0.02 0.02 33 1 0.04 -0.01 0.02 0.03 0.00 -0.07 0.00 -0.03 0.03 34 1 -0.09 0.02 0.10 -0.03 -0.01 -0.01 -0.02 -0.03 0.01 35 1 -0.06 0.05 0.15 0.11 -0.06 -0.05 -0.08 0.04 0.01 36 1 0.08 0.02 0.23 -0.01 -0.08 -0.09 0.00 0.02 0.06 37 1 0.17 -0.13 0.04 0.03 0.14 -0.03 -0.01 -0.10 -0.01 38 1 0.08 -0.07 0.02 0.09 0.08 0.07 -0.04 -0.06 -0.08 39 1 -0.08 0.03 -0.13 0.12 -0.05 0.12 -0.05 0.04 -0.12 40 1 0.01 -0.16 -0.19 0.11 0.14 0.12 -0.06 -0.10 -0.11 41 1 -0.06 -0.05 -0.16 -0.02 -0.01 -0.04 -0.06 -0.08 0.07 42 1 0.01 0.01 -0.05 0.01 -0.02 -0.05 0.20 -0.03 0.20 43 1 -0.04 0.09 -0.12 -0.02 0.02 -0.03 0.14 0.10 -0.07 44 1 0.03 -0.03 0.08 0.12 -0.03 0.23 0.18 0.33 -0.26 45 1 0.11 -0.02 0.02 0.22 -0.11 0.10 -0.31 0.02 -0.10 46 1 0.04 -0.01 -0.01 0.16 -0.08 0.08 0.24 -0.12 0.13 47 1 -0.05 0.02 -0.01 -0.23 0.10 -0.07 -0.19 0.16 -0.21 48 1 0.06 -0.02 0.02 -0.30 0.10 -0.09 0.12 -0.12 -0.06 49 1 -0.02 0.01 0.09 -0.06 0.29 -0.12 -0.08 0.15 0.23 50 1 -0.03 0.06 0.09 0.03 0.02 0.04 -0.01 0.01 0.00 51 1 -0.24 0.01 -0.07 0.00 0.04 0.03 0.00 0.01 0.00 52 1 0.16 0.07 -0.29 0.00 0.11 0.01 0.00 0.00 0.00 53 1 -0.10 0.09 -0.28 -0.06 0.10 0.00 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 203.4311 232.3136 243.1393 Red. masses -- 1.8838 1.6797 3.6322 Frc consts -- 0.0459 0.0534 0.1265 IR Inten -- 0.1597 0.4494 0.2459 Dip. str. -- 3.1321 7.7175 4.0354 Rot. str. -- -4.7206 0.1982 -1.0724 E-M angle -- 135.3272 88.7015 115.9034 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 -0.02 -0.02 0.00 0.04 0.05 2 6 0.06 0.05 0.02 0.01 -0.02 -0.03 -0.01 0.06 0.03 3 6 0.04 0.03 0.02 -0.04 -0.06 -0.01 -0.01 0.06 0.03 4 6 0.04 0.04 0.02 -0.01 -0.05 -0.02 0.02 0.05 0.04 5 6 0.03 0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 0.03 6 6 0.02 0.03 0.00 -0.03 -0.02 0.02 0.09 0.00 0.04 7 6 0.01 -0.03 0.06 0.01 -0.01 -0.04 0.03 -0.06 0.07 8 6 0.01 -0.01 0.06 0.00 -0.02 -0.06 0.02 -0.11 -0.08 9 6 0.00 -0.02 -0.01 -0.02 0.03 0.03 0.08 -0.06 -0.02 10 6 0.00 -0.02 0.01 0.01 0.00 0.00 0.01 -0.06 -0.01 11 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.02 0.01 -0.01 12 6 -0.04 0.02 0.02 0.02 -0.01 -0.01 0.03 -0.03 -0.02 13 6 -0.05 -0.05 -0.04 0.02 -0.01 -0.01 0.05 -0.04 -0.04 14 6 -0.07 -0.04 -0.08 0.04 0.01 0.01 0.06 -0.07 -0.02 15 6 -0.01 -0.04 -0.01 0.02 0.02 0.02 0.06 -0.07 -0.02 16 6 0.00 -0.04 0.00 0.08 0.03 0.07 0.06 -0.10 -0.02 17 6 0.04 -0.03 0.06 0.01 0.06 -0.09 -0.13 0.02 -0.02 18 6 -0.02 0.07 -0.12 0.00 -0.03 0.05 0.08 -0.06 -0.01 19 8 -0.02 -0.02 -0.02 -0.03 0.06 0.01 0.07 -0.06 -0.03 20 16 0.01 0.03 -0.01 -0.02 0.01 0.01 -0.07 0.05 -0.03 21 6 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.08 0.08 0.04 22 6 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.07 0.13 0.00 23 16 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.08 0.07 0.02 24 1 0.06 0.09 0.02 0.00 0.05 -0.05 -0.01 0.06 0.02 25 1 0.10 0.03 -0.01 0.08 -0.03 -0.03 0.00 0.06 0.03 26 1 0.03 0.02 0.05 -0.07 -0.08 0.07 -0.01 0.06 0.03 27 1 0.01 0.02 0.01 -0.09 -0.09 -0.06 -0.01 0.05 0.03 28 1 0.03 0.02 0.02 -0.02 -0.04 -0.01 0.03 0.10 0.05 29 1 0.03 0.03 0.00 -0.06 -0.04 0.02 0.17 0.00 0.07 30 1 0.01 0.03 0.00 -0.02 -0.01 0.02 0.07 0.03 0.05 31 1 0.01 -0.06 0.07 0.01 -0.01 -0.04 0.08 -0.10 0.12 32 1 0.02 0.03 0.06 0.01 -0.07 -0.07 0.12 -0.22 -0.16 33 1 0.03 -0.03 0.08 -0.01 0.01 -0.10 -0.08 -0.03 -0.20 34 1 -0.01 0.01 0.00 0.00 -0.03 0.02 -0.03 -0.10 0.03 35 1 -0.10 0.05 0.01 0.05 -0.01 -0.03 0.03 -0.01 -0.03 36 1 -0.01 0.04 0.06 0.01 -0.04 -0.03 0.02 -0.07 0.00 37 1 -0.02 -0.10 -0.02 -0.01 -0.02 0.01 0.06 -0.03 -0.05 38 1 -0.07 -0.06 -0.08 0.02 -0.02 -0.03 0.04 -0.03 -0.03 39 1 -0.10 0.04 -0.13 0.07 -0.01 0.01 0.06 -0.08 -0.01 40 1 -0.10 -0.12 -0.13 0.04 0.03 0.03 0.04 -0.06 0.01 41 1 -0.04 -0.06 0.00 0.01 -0.01 0.09 0.14 -0.02 0.03 42 1 0.03 -0.05 0.03 0.15 0.01 0.15 -0.02 -0.09 -0.11 43 1 0.01 -0.01 -0.03 0.13 0.08 -0.01 0.05 -0.22 0.05 44 1 -0.03 -0.14 0.18 0.03 0.07 -0.14 -0.04 0.12 -0.23 45 1 0.21 -0.04 0.06 -0.02 0.14 -0.05 -0.38 -0.01 -0.05 46 1 -0.04 0.04 -0.02 0.03 0.05 -0.14 -0.07 -0.04 0.14 47 1 0.16 -0.09 0.15 0.21 -0.26 0.43 0.15 -0.02 -0.02 48 1 -0.41 0.28 -0.08 -0.31 0.32 0.16 0.13 -0.09 -0.01 49 1 0.13 0.07 -0.54 0.10 -0.15 -0.38 0.05 -0.14 0.01 50 1 -0.02 0.01 -0.03 0.00 0.01 0.00 -0.08 0.12 0.10 51 1 0.00 0.02 -0.01 -0.01 0.02 0.00 -0.09 0.01 0.07 52 1 -0.03 -0.02 0.01 0.00 0.02 -0.01 0.00 0.15 -0.05 53 1 0.00 -0.01 0.02 -0.02 0.03 0.00 -0.13 0.16 -0.03 13 14 15 A A A Frequencies -- 255.3465 262.4570 274.0931 Red. masses -- 2.3631 2.1138 2.1123 Frc consts -- 0.0908 0.0858 0.0935 IR Inten -- 1.2452 0.3880 3.0944 Dip. str. -- 19.4538 5.8983 45.0391 Rot. str. -- 7.4946 -2.7758 -6.1412 E-M angle -- 35.4563 131.9976 106.4281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.03 0.02 0.01 2 6 0.03 0.01 0.02 -0.01 0.04 -0.05 -0.05 -0.03 0.04 3 6 0.04 0.00 0.00 -0.09 0.01 -0.01 0.02 0.00 0.00 4 6 0.01 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 -0.02 5 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.01 6 6 -0.01 0.01 -0.01 0.04 -0.05 0.03 0.04 -0.02 -0.02 7 6 -0.02 0.01 0.01 -0.02 -0.01 0.00 -0.02 0.05 -0.02 8 6 -0.03 -0.02 -0.04 0.00 0.07 0.09 -0.03 -0.01 -0.04 9 6 -0.01 0.02 0.02 0.05 -0.05 -0.02 0.04 0.00 0.00 10 6 -0.04 -0.02 -0.02 0.03 0.03 -0.02 0.01 -0.02 0.00 11 6 -0.04 -0.03 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 12 6 -0.04 0.01 0.10 0.00 0.05 0.03 -0.04 0.03 0.01 13 6 0.04 0.03 0.05 0.05 0.12 0.03 -0.03 0.01 -0.03 14 6 -0.04 0.02 -0.05 -0.04 0.04 -0.05 -0.07 0.00 -0.08 15 6 -0.01 0.03 0.01 0.03 -0.01 -0.03 0.02 -0.02 0.02 16 6 0.03 0.07 0.01 0.05 -0.07 0.02 0.10 -0.04 0.09 17 6 0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.00 18 6 0.02 -0.01 0.01 -0.03 -0.01 0.01 0.02 -0.04 0.03 19 8 0.03 0.02 0.04 0.07 -0.02 -0.03 0.10 0.10 -0.03 20 16 0.04 -0.06 -0.04 0.00 -0.04 0.01 -0.03 -0.01 0.03 21 6 -0.04 -0.06 0.12 0.02 -0.03 0.00 0.02 0.01 -0.04 22 6 0.02 0.13 -0.11 0.00 -0.01 0.01 -0.01 -0.05 0.04 23 16 -0.04 -0.03 -0.03 -0.02 0.00 -0.03 0.00 0.01 0.00 24 1 0.03 0.02 0.03 -0.02 0.10 -0.08 -0.04 -0.10 0.05 25 1 0.04 0.00 0.01 0.05 0.03 -0.07 -0.11 -0.01 0.06 26 1 0.05 -0.01 -0.01 -0.11 0.00 0.05 0.04 0.02 -0.06 27 1 0.05 0.01 0.02 -0.15 0.01 -0.06 0.08 0.01 0.04 28 1 0.01 -0.02 -0.02 -0.03 0.07 0.07 0.02 0.02 -0.05 29 1 -0.02 0.02 -0.03 0.09 -0.06 0.06 0.06 0.00 -0.03 30 1 0.00 -0.01 -0.02 0.02 -0.02 0.04 0.06 -0.03 -0.03 31 1 0.01 0.03 0.01 -0.08 -0.08 0.02 0.00 0.08 -0.03 32 1 0.01 -0.07 -0.07 -0.07 0.21 0.16 -0.02 -0.07 -0.06 33 1 -0.07 0.00 -0.09 0.08 0.00 0.21 -0.07 0.01 -0.08 34 1 -0.02 -0.05 0.00 0.07 0.07 -0.06 0.01 -0.05 0.02 35 1 -0.16 -0.03 0.17 -0.04 -0.01 0.08 -0.10 0.04 0.02 36 1 0.03 0.08 0.18 0.02 0.09 0.05 -0.01 0.07 0.05 37 1 0.11 0.04 0.01 0.14 0.19 -0.05 0.03 0.00 -0.04 38 1 0.07 0.03 0.11 0.07 0.16 0.16 -0.03 0.02 -0.01 39 1 -0.12 0.12 -0.10 -0.15 0.13 -0.07 -0.13 0.12 -0.15 40 1 -0.04 -0.08 -0.15 -0.07 -0.06 -0.12 -0.12 -0.13 -0.15 41 1 0.04 0.07 0.01 -0.17 -0.20 0.06 0.10 0.01 0.17 42 1 0.03 0.10 0.05 0.25 -0.17 0.17 0.10 -0.03 0.10 43 1 0.06 0.07 -0.02 0.09 0.09 -0.11 0.16 -0.11 0.06 44 1 -0.02 -0.08 0.11 0.09 0.19 -0.16 -0.20 -0.30 0.23 45 1 0.16 0.01 0.03 -0.28 -0.06 -0.03 0.34 0.07 0.06 46 1 -0.02 0.04 -0.07 0.12 -0.13 0.17 -0.24 0.17 -0.24 47 1 0.04 -0.02 0.03 -0.01 -0.05 0.06 0.00 0.00 -0.03 48 1 0.03 0.00 0.02 -0.10 0.03 0.02 0.14 -0.08 0.03 49 1 0.01 -0.04 0.00 -0.01 -0.01 -0.07 -0.04 -0.08 0.14 50 1 -0.04 0.09 0.34 0.03 -0.04 0.00 0.04 -0.07 -0.13 51 1 -0.14 -0.28 0.16 0.03 -0.02 0.00 0.07 0.11 -0.07 52 1 0.25 0.27 -0.17 -0.01 0.00 0.04 -0.09 -0.09 0.07 53 1 -0.20 0.23 -0.25 0.01 -0.02 0.01 0.07 -0.09 0.09 16 17 18 A A A Frequencies -- 278.1698 290.7794 304.7174 Red. masses -- 2.5404 2.4441 2.9615 Frc consts -- 0.1158 0.1218 0.1620 IR Inten -- 2.3726 3.7086 0.8641 Dip. str. -- 34.0267 50.8802 11.3135 Rot. str. -- 5.0474 16.5934 3.9231 E-M angle -- 68.5023 60.7623 63.4876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.04 0.00 0.02 -0.03 0.03 0.02 2 6 -0.02 -0.01 -0.03 0.04 0.09 -0.02 0.11 0.10 0.02 3 6 -0.04 -0.02 -0.03 -0.04 0.01 0.00 0.04 -0.04 0.01 4 6 -0.03 -0.02 -0.03 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 5 6 -0.03 -0.01 -0.03 -0.04 -0.02 0.02 -0.03 0.00 -0.03 6 6 0.01 -0.03 0.00 0.04 -0.05 -0.05 -0.07 0.01 -0.04 7 6 -0.06 0.04 -0.02 -0.05 -0.05 0.05 -0.05 -0.02 0.07 8 6 -0.03 0.06 0.17 -0.06 -0.03 -0.02 -0.05 -0.04 -0.02 9 6 0.01 -0.03 0.00 0.06 0.01 0.01 -0.06 0.01 0.00 10 6 0.02 0.00 0.03 -0.04 0.00 0.05 -0.04 -0.05 -0.04 11 6 0.00 -0.02 0.00 -0.03 -0.01 0.03 -0.03 -0.02 -0.02 12 6 0.03 -0.05 -0.03 -0.03 -0.04 -0.03 0.04 -0.04 0.05 13 6 0.01 -0.08 -0.03 -0.04 -0.07 -0.05 0.13 0.05 0.06 14 6 0.06 -0.06 0.04 0.03 0.00 0.01 0.07 -0.01 0.01 15 6 0.03 -0.04 0.02 -0.01 0.04 0.04 0.00 0.00 -0.03 16 6 0.07 -0.06 0.06 -0.06 0.09 -0.03 0.08 0.00 0.02 17 6 0.01 -0.01 -0.01 -0.01 -0.03 0.03 0.03 -0.02 0.02 18 6 -0.05 0.01 0.03 -0.04 -0.03 0.02 -0.05 0.01 -0.02 19 8 0.00 0.02 -0.03 0.16 0.07 0.03 -0.09 -0.09 0.05 20 16 0.05 0.07 -0.07 0.03 0.02 -0.02 -0.04 -0.02 -0.03 21 6 -0.05 0.04 0.05 0.01 0.00 -0.02 0.01 0.02 -0.04 22 6 -0.01 0.08 -0.03 0.01 -0.02 -0.01 -0.02 -0.03 0.05 23 16 -0.01 0.02 0.01 0.02 0.00 0.00 0.02 0.10 -0.02 24 1 -0.02 0.00 -0.03 0.03 0.23 -0.02 0.10 0.26 0.05 25 1 -0.01 -0.01 -0.02 0.19 0.05 -0.07 0.28 0.06 0.01 26 1 -0.04 -0.03 -0.01 -0.02 -0.03 0.05 0.07 -0.12 0.08 27 1 -0.05 -0.03 -0.04 -0.09 0.02 -0.03 -0.02 -0.05 -0.04 28 1 -0.01 0.01 -0.04 -0.01 0.03 0.02 -0.02 -0.08 -0.08 29 1 0.01 -0.04 0.01 0.03 0.02 -0.13 -0.10 0.01 -0.05 30 1 0.02 -0.01 0.01 0.07 -0.14 -0.10 -0.05 -0.01 -0.05 31 1 -0.13 0.04 -0.06 -0.05 -0.11 0.10 -0.03 -0.08 0.11 32 1 -0.17 0.24 0.28 0.00 -0.13 -0.07 0.01 -0.06 -0.05 33 1 0.08 -0.06 0.35 -0.10 0.03 -0.11 -0.11 -0.04 -0.04 34 1 0.07 0.05 -0.02 -0.05 -0.04 0.08 -0.05 -0.06 -0.03 35 1 0.07 -0.02 -0.07 -0.01 0.00 -0.07 0.03 -0.09 0.09 36 1 0.01 -0.09 -0.05 -0.05 -0.08 -0.04 0.05 -0.06 0.08 37 1 -0.04 -0.10 0.01 -0.10 -0.11 0.00 0.19 0.13 -0.02 38 1 -0.01 -0.09 -0.08 -0.04 -0.11 -0.12 0.17 0.08 0.18 39 1 0.14 -0.13 0.06 0.12 -0.03 -0.01 0.03 -0.04 0.05 40 1 0.07 0.01 0.10 0.03 0.05 0.05 0.11 0.02 -0.01 41 1 0.06 -0.04 0.10 -0.34 -0.16 -0.17 -0.03 -0.06 0.05 42 1 0.07 -0.06 0.06 0.19 0.01 0.21 0.19 -0.04 0.14 43 1 0.10 -0.09 0.05 -0.07 0.46 -0.22 0.15 0.08 -0.08 44 1 -0.10 -0.19 0.17 0.01 0.03 0.04 -0.06 -0.13 0.20 45 1 0.28 0.04 0.04 -0.04 -0.05 0.02 0.26 -0.01 0.04 46 1 -0.11 0.10 -0.18 0.04 -0.07 0.05 -0.03 0.05 -0.12 47 1 -0.14 0.03 -0.04 -0.05 -0.01 0.00 -0.12 0.08 -0.13 48 1 0.05 -0.03 0.03 0.00 -0.05 0.02 0.05 -0.08 -0.05 49 1 -0.08 0.04 0.15 -0.05 -0.03 0.06 -0.08 0.06 0.11 50 1 -0.09 0.13 0.15 0.00 0.00 -0.03 0.02 -0.04 -0.13 51 1 -0.09 -0.10 0.09 0.01 0.01 -0.02 0.08 0.10 -0.04 52 1 0.07 0.11 -0.07 -0.01 -0.03 0.00 -0.13 -0.08 0.10 53 1 -0.08 0.11 -0.08 0.03 -0.03 0.00 0.09 -0.11 0.09 19 20 21 A A A Frequencies -- 305.7962 318.3895 338.4834 Red. masses -- 1.9180 1.9697 2.1109 Frc consts -- 0.1057 0.1176 0.1425 IR Inten -- 0.6295 0.0920 2.0280 Dip. str. -- 8.2120 1.1523 23.9021 Rot. str. -- 1.9240 -0.8202 4.8363 E-M angle -- 81.7163 111.5124 33.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 2 6 0.01 0.00 -0.05 0.12 0.10 -0.02 0.05 0.02 -0.03 3 6 -0.01 0.02 -0.02 -0.02 -0.05 0.00 0.09 0.06 -0.03 4 6 0.01 0.00 0.01 -0.02 -0.05 -0.01 0.03 -0.01 0.01 5 6 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 6 6 0.02 -0.01 0.04 0.00 -0.06 0.00 0.03 -0.02 0.18 7 6 -0.02 -0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 -0.01 8 6 -0.02 -0.04 0.08 0.01 0.03 -0.07 0.00 0.00 -0.02 9 6 0.02 0.00 0.03 0.01 -0.02 0.01 0.03 -0.04 0.04 10 6 -0.03 -0.04 0.03 0.03 0.02 -0.01 0.01 0.01 0.01 11 6 -0.05 -0.03 -0.01 0.03 0.02 0.00 0.01 0.02 0.00 12 6 -0.04 -0.01 0.04 0.01 0.03 -0.04 0.02 0.01 -0.02 13 6 0.02 -0.01 0.00 -0.04 0.00 -0.03 0.01 0.03 -0.01 14 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.01 0.00 0.01 -0.02 15 6 0.00 -0.01 0.02 0.01 0.01 0.00 0.02 -0.01 -0.01 16 6 -0.01 0.10 -0.04 0.02 -0.03 0.04 -0.09 -0.03 -0.08 17 6 0.03 0.02 -0.03 0.00 -0.02 0.01 -0.03 0.06 -0.07 18 6 -0.02 0.01 0.06 -0.11 0.05 0.01 -0.06 0.02 0.08 19 8 0.05 0.04 0.02 0.03 0.00 0.01 -0.03 -0.02 0.00 20 16 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 0.01 21 6 0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.01 22 6 -0.01 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 23 16 0.01 0.06 -0.03 -0.01 -0.05 0.02 -0.02 -0.01 -0.01 24 1 0.01 0.04 -0.05 0.10 0.32 -0.04 0.06 0.04 0.02 25 1 0.04 -0.01 -0.11 0.34 0.04 -0.05 0.06 0.01 -0.10 26 1 -0.02 0.03 -0.01 0.00 -0.13 0.13 0.11 0.05 -0.09 27 1 -0.03 0.04 -0.03 -0.13 -0.07 -0.08 0.11 0.11 0.01 28 1 0.01 0.02 0.03 -0.01 -0.04 -0.02 0.05 0.01 -0.03 29 1 0.03 -0.01 0.05 0.00 -0.05 0.00 0.07 -0.16 0.32 30 1 0.02 0.00 0.05 0.01 -0.06 0.00 -0.03 0.19 0.28 31 1 -0.05 -0.03 -0.02 0.03 0.00 0.02 -0.01 -0.06 0.00 32 1 -0.06 0.04 0.12 0.03 -0.05 -0.10 0.01 -0.03 -0.03 33 1 0.04 -0.08 0.14 -0.03 0.06 -0.12 0.00 0.02 -0.05 34 1 -0.01 -0.04 0.02 0.02 0.01 0.00 0.00 0.01 0.02 35 1 -0.11 -0.02 0.07 0.03 0.05 -0.06 0.04 0.01 -0.03 36 1 0.00 0.00 0.11 -0.01 0.03 -0.07 0.00 0.00 -0.04 37 1 0.06 0.01 -0.02 -0.06 -0.02 0.00 0.02 0.04 -0.02 38 1 0.03 0.00 0.05 -0.06 0.00 -0.07 0.01 0.04 0.01 39 1 -0.04 0.03 -0.06 -0.03 0.03 -0.02 -0.02 0.03 -0.02 40 1 -0.03 -0.08 -0.07 -0.04 0.00 -0.01 -0.02 -0.02 -0.03 41 1 0.39 0.35 -0.06 0.28 0.19 0.13 -0.22 -0.16 -0.16 42 1 -0.36 0.26 -0.31 -0.21 0.03 -0.20 0.02 -0.10 -0.03 43 1 -0.05 -0.26 0.18 0.01 -0.36 0.22 -0.16 0.16 -0.11 44 1 0.06 0.08 -0.09 0.02 0.04 0.00 -0.15 -0.19 0.03 45 1 -0.06 0.05 -0.02 -0.04 -0.04 0.00 0.22 0.20 0.01 46 1 0.06 -0.01 -0.01 0.04 -0.05 0.05 -0.20 0.21 -0.30 47 1 -0.02 -0.05 0.12 -0.23 0.08 -0.08 -0.12 -0.01 0.09 48 1 -0.05 0.08 0.08 -0.07 -0.02 -0.01 -0.02 0.06 0.10 49 1 0.00 0.00 0.01 -0.10 0.17 0.12 -0.07 0.04 0.12 50 1 0.02 -0.04 -0.09 0.00 0.01 0.04 0.01 -0.01 0.01 51 1 0.07 0.05 -0.03 -0.04 -0.02 0.00 0.00 -0.01 0.00 52 1 -0.09 -0.06 0.08 0.06 0.03 -0.05 0.01 0.01 0.00 53 1 0.07 -0.09 0.06 -0.04 0.05 -0.03 -0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 356.9114 370.4422 377.1499 Red. masses -- 2.9213 3.3049 2.9580 Frc consts -- 0.2193 0.2672 0.2479 IR Inten -- 5.2702 3.3001 0.8298 Dip. str. -- 58.9076 35.5394 8.7775 Rot. str. -- -9.4482 -2.0443 1.8569 E-M angle -- 124.3510 95.0926 73.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.04 0.07 0.06 -0.01 0.01 0.01 0.01 2 6 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 0.02 -0.05 -0.01 -0.09 -0.06 0.02 -0.11 -0.08 0.03 4 6 0.01 -0.01 -0.06 -0.05 -0.03 0.01 0.01 0.01 -0.01 5 6 0.00 0.04 -0.04 0.03 0.02 0.01 0.02 0.03 -0.02 6 6 0.04 -0.06 0.11 -0.05 -0.06 0.00 0.04 -0.02 0.05 7 6 -0.02 0.21 -0.09 0.13 0.03 -0.03 0.01 -0.07 0.06 8 6 -0.05 0.02 -0.05 0.14 -0.03 0.01 0.01 -0.10 0.05 9 6 0.03 -0.09 0.00 -0.04 -0.04 0.10 0.02 -0.04 -0.02 10 6 0.00 -0.03 0.03 0.07 0.01 0.05 -0.01 -0.05 0.05 11 6 -0.02 -0.03 0.01 0.04 0.01 -0.02 -0.01 0.03 0.01 12 6 -0.05 -0.02 0.05 0.10 -0.03 -0.02 -0.06 0.06 -0.03 13 6 -0.05 -0.03 0.06 0.07 -0.02 0.05 -0.06 0.09 -0.03 14 6 -0.03 -0.06 0.08 -0.05 -0.11 -0.03 0.01 0.02 0.06 15 6 0.00 -0.08 0.03 -0.03 -0.06 0.09 0.03 -0.03 0.00 16 6 -0.01 0.02 -0.04 -0.08 0.05 0.00 0.10 0.14 -0.05 17 6 0.08 -0.03 0.07 -0.07 0.02 -0.02 0.00 0.03 -0.04 18 6 0.03 0.02 0.01 -0.01 0.07 -0.10 0.05 0.01 -0.10 19 8 0.01 0.00 -0.07 0.02 0.12 0.05 -0.05 -0.03 -0.07 20 16 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 0.03 0.03 0.07 21 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 22 6 -0.02 0.00 0.01 -0.02 0.02 0.02 0.02 -0.01 -0.01 23 16 0.01 0.04 0.00 -0.02 0.03 0.00 -0.04 -0.03 -0.05 24 1 0.02 0.01 0.01 -0.03 0.00 -0.08 -0.03 0.08 -0.05 25 1 0.04 0.02 0.09 0.00 0.01 0.07 0.08 -0.02 0.05 26 1 0.02 -0.07 0.03 -0.09 -0.08 0.06 -0.18 -0.08 0.18 27 1 0.01 -0.08 -0.04 -0.13 -0.07 -0.02 -0.20 -0.19 -0.08 28 1 0.04 0.01 -0.10 -0.06 -0.03 0.05 0.02 0.05 0.01 29 1 0.10 -0.22 0.29 -0.11 -0.03 -0.06 0.07 -0.09 0.13 30 1 0.01 0.18 0.22 0.04 -0.11 -0.03 0.01 0.09 0.10 31 1 0.01 0.29 -0.13 0.16 0.06 -0.04 0.02 -0.02 0.04 32 1 -0.09 -0.10 -0.07 0.10 -0.06 0.02 0.02 -0.08 0.05 33 1 -0.14 0.03 -0.11 0.15 0.00 -0.01 0.01 -0.09 0.05 34 1 0.00 -0.05 0.04 0.09 0.01 0.04 -0.03 -0.07 0.06 35 1 -0.09 -0.03 0.07 0.17 -0.07 -0.02 -0.05 0.07 -0.04 36 1 -0.03 0.02 0.07 0.05 -0.06 -0.08 -0.06 0.07 -0.04 37 1 -0.05 -0.02 0.05 0.18 0.04 -0.03 -0.08 0.13 -0.04 38 1 -0.07 -0.02 0.06 0.02 0.07 0.16 -0.06 0.11 0.01 39 1 -0.01 -0.10 0.10 -0.17 0.04 -0.11 0.07 -0.08 0.10 40 1 -0.04 -0.03 0.12 -0.06 -0.26 -0.17 -0.04 0.09 0.19 41 1 -0.02 -0.04 -0.14 -0.13 -0.06 -0.16 0.15 0.13 -0.14 42 1 0.01 0.11 0.08 -0.07 0.08 0.07 0.08 0.27 0.09 43 1 0.00 0.13 -0.11 -0.14 0.22 -0.04 0.18 0.20 -0.15 44 1 0.14 0.16 0.09 -0.12 -0.12 -0.04 -0.07 -0.11 0.04 45 1 -0.03 -0.20 -0.02 -0.01 0.06 0.00 0.16 0.08 0.00 46 1 0.20 -0.15 0.27 -0.17 0.10 -0.07 -0.09 0.11 -0.15 47 1 0.08 -0.03 0.10 -0.10 0.16 -0.25 0.02 0.11 -0.23 48 1 -0.01 0.10 0.04 -0.02 -0.09 -0.17 0.14 -0.14 -0.15 49 1 0.04 -0.02 -0.07 0.01 0.20 -0.01 0.02 0.03 0.03 50 1 0.00 -0.01 -0.05 0.00 0.00 0.01 0.02 -0.01 0.04 51 1 0.04 0.03 -0.01 0.04 0.00 0.03 -0.04 -0.02 -0.01 52 1 -0.04 -0.01 0.02 -0.02 0.02 0.03 0.02 0.01 0.02 53 1 0.01 -0.02 0.02 -0.01 0.02 0.03 0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 386.6923 395.4447 416.7062 Red. masses -- 2.3495 5.2940 2.6257 Frc consts -- 0.2070 0.4878 0.2686 IR Inten -- 0.8672 2.2252 1.0002 Dip. str. -- 8.9468 22.4491 9.5753 Rot. str. -- -0.0732 4.4222 3.1012 E-M angle -- 91.8031 69.8982 70.3750 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 0.06 -0.02 -0.04 0.01 0.02 2 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.04 0.00 0.03 3 6 -0.05 -0.04 0.03 0.11 0.06 -0.05 -0.08 -0.05 0.03 4 6 0.03 0.00 0.02 -0.06 -0.01 -0.05 -0.01 0.00 0.01 5 6 0.02 -0.01 0.01 -0.05 0.01 -0.02 0.00 0.00 -0.02 6 6 0.03 0.01 0.01 -0.07 -0.01 -0.07 0.01 -0.03 0.08 7 6 0.04 0.01 -0.02 -0.02 0.03 -0.01 -0.08 0.01 0.06 8 6 0.03 0.04 -0.02 -0.02 -0.05 0.02 -0.09 0.05 -0.02 9 6 0.02 0.04 -0.01 -0.05 -0.04 0.04 0.01 0.00 0.05 10 6 0.01 0.04 -0.01 0.00 -0.04 0.03 -0.03 0.04 0.02 11 6 0.01 0.02 0.00 0.04 0.07 -0.02 -0.02 0.00 0.01 12 6 -0.01 0.07 0.15 0.11 0.05 -0.03 0.04 -0.04 -0.03 13 6 -0.01 -0.14 0.00 0.08 -0.02 -0.02 0.06 -0.02 -0.02 14 6 0.07 0.03 0.04 0.04 -0.14 0.01 0.01 0.01 -0.06 15 6 0.02 0.04 0.00 -0.02 -0.09 0.04 0.00 0.04 0.01 16 6 -0.03 -0.05 0.02 -0.01 -0.01 -0.01 -0.09 -0.09 0.01 17 6 -0.04 0.00 -0.03 0.01 -0.04 0.07 0.17 0.08 -0.03 18 6 -0.01 0.02 -0.02 -0.03 -0.01 0.08 0.08 -0.06 -0.12 19 8 -0.01 0.00 -0.01 0.02 0.04 0.04 0.01 0.04 0.03 20 16 0.00 -0.04 0.02 0.06 0.06 0.16 0.02 0.02 0.02 21 6 0.01 -0.04 -0.03 0.02 -0.04 0.03 0.01 0.00 0.00 22 6 -0.03 -0.01 -0.01 0.03 -0.02 -0.03 0.02 -0.01 -0.01 23 16 -0.05 0.06 -0.08 -0.12 0.02 -0.20 -0.01 0.01 -0.03 24 1 0.00 0.04 -0.05 0.01 -0.10 0.09 -0.05 0.03 0.00 25 1 0.07 -0.03 -0.01 -0.14 0.05 0.03 0.00 -0.01 0.07 26 1 -0.10 -0.03 0.12 0.22 0.04 -0.24 -0.11 -0.04 0.09 27 1 -0.11 -0.09 -0.04 0.24 0.18 0.08 -0.10 -0.10 -0.01 28 1 0.03 0.02 0.04 -0.05 -0.07 -0.10 0.00 0.04 0.02 29 1 0.01 0.01 0.00 -0.10 0.05 -0.14 0.00 -0.07 0.12 30 1 0.01 0.00 0.01 0.02 -0.09 -0.12 0.01 0.06 0.12 31 1 0.02 0.00 -0.02 0.00 0.03 0.00 -0.09 -0.06 0.09 32 1 0.04 0.04 -0.03 -0.06 -0.06 0.04 -0.02 -0.05 -0.08 33 1 0.05 0.05 -0.03 -0.02 -0.06 0.03 -0.15 0.10 -0.10 34 1 0.02 0.04 -0.01 -0.02 -0.04 0.04 -0.02 0.02 0.02 35 1 -0.28 0.10 0.22 0.12 0.07 -0.04 0.11 -0.04 -0.05 36 1 0.14 0.19 0.35 0.10 0.00 -0.02 0.00 -0.11 -0.06 37 1 -0.11 -0.36 0.19 0.15 -0.02 -0.05 0.07 0.00 -0.04 38 1 -0.06 -0.24 -0.29 -0.03 0.07 0.01 0.08 -0.02 0.01 39 1 0.17 -0.04 0.05 0.04 -0.15 0.02 -0.04 0.09 -0.10 40 1 0.11 0.11 0.08 0.04 -0.12 0.03 0.02 -0.06 -0.14 41 1 -0.10 -0.08 0.06 0.02 -0.02 -0.07 -0.06 -0.04 0.09 42 1 0.03 -0.13 -0.01 -0.05 0.03 0.00 -0.13 -0.18 -0.17 43 1 -0.06 -0.03 0.04 -0.03 0.01 0.00 -0.18 -0.20 0.16 44 1 -0.06 -0.08 -0.06 0.07 0.13 0.08 0.19 0.19 0.06 45 1 -0.02 0.05 0.00 -0.09 -0.18 0.00 0.22 0.14 0.01 46 1 -0.10 0.06 -0.06 0.13 -0.15 0.22 0.28 0.00 -0.15 47 1 -0.07 0.05 -0.09 0.04 -0.11 0.22 0.18 0.03 -0.19 48 1 0.03 -0.05 -0.04 -0.11 0.15 0.13 0.11 -0.18 -0.16 49 1 -0.01 0.08 0.06 -0.01 -0.09 -0.07 0.05 -0.14 -0.10 50 1 0.03 -0.08 -0.06 0.03 -0.03 0.05 0.00 0.00 0.01 51 1 0.04 0.01 -0.04 -0.08 -0.02 -0.03 -0.02 -0.01 -0.01 52 1 -0.05 0.02 0.06 -0.02 0.05 0.11 0.00 0.00 0.02 53 1 -0.01 -0.04 -0.02 0.07 -0.07 -0.04 0.03 -0.03 -0.01 28 29 30 A A A Frequencies -- 424.0005 447.9092 466.6289 Red. masses -- 2.4724 2.7945 3.4449 Frc consts -- 0.2619 0.3303 0.4419 IR Inten -- 0.2330 1.9232 2.2088 Dip. str. -- 2.1924 17.1292 18.8836 Rot. str. -- -1.8952 1.7525 -4.4647 E-M angle -- 132.8718 80.5931 102.9097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.05 0.02 0.14 -0.01 0.04 0.04 -0.01 2 6 0.01 0.04 -0.01 -0.08 0.06 0.02 -0.01 0.01 -0.01 3 6 0.03 0.13 0.03 0.02 0.01 -0.09 0.00 0.01 -0.02 4 6 -0.06 -0.02 0.13 -0.11 -0.07 -0.08 -0.03 -0.04 0.01 5 6 -0.02 -0.09 0.08 -0.04 0.02 -0.03 0.02 0.00 0.02 6 6 -0.03 -0.06 -0.02 -0.07 -0.13 0.04 -0.03 -0.07 0.03 7 6 0.01 0.08 -0.03 0.04 -0.10 0.11 0.04 0.00 0.01 8 6 0.00 0.05 -0.03 0.06 -0.01 0.03 0.03 0.02 -0.02 9 6 -0.01 -0.06 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 -0.03 10 6 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.03 0.01 -0.05 11 6 0.01 0.00 0.00 0.03 0.04 0.00 -0.08 -0.06 -0.06 12 6 0.00 0.02 0.02 0.00 0.08 0.03 -0.07 -0.08 0.04 13 6 -0.04 -0.01 0.04 -0.01 0.00 -0.04 0.00 -0.04 0.02 14 6 -0.02 -0.05 0.06 0.04 0.05 0.02 0.01 0.03 0.00 15 6 -0.02 -0.05 -0.01 0.00 0.04 -0.03 -0.03 0.04 -0.04 16 6 0.05 0.04 -0.01 0.02 0.02 -0.01 0.00 0.00 0.02 17 6 0.07 0.09 -0.06 0.04 0.02 0.02 -0.02 0.02 0.01 18 6 -0.03 -0.08 -0.08 -0.01 -0.01 -0.02 0.01 0.03 -0.01 19 8 0.01 -0.03 -0.04 0.06 0.01 0.01 0.05 -0.01 0.00 20 16 -0.01 -0.01 0.00 -0.01 -0.04 -0.02 -0.08 0.06 -0.01 21 6 0.00 0.00 -0.01 -0.01 -0.03 -0.03 0.04 0.15 0.15 22 6 -0.01 0.00 0.00 -0.04 0.00 -0.01 0.20 -0.02 0.11 23 16 0.00 0.01 0.00 0.01 0.00 0.05 0.02 -0.06 -0.09 24 1 0.01 0.05 0.02 -0.07 -0.18 0.01 -0.01 -0.07 -0.04 25 1 0.00 0.03 -0.13 -0.27 0.12 0.19 -0.07 0.03 0.04 26 1 0.13 0.12 -0.15 0.15 -0.04 -0.28 0.05 -0.01 -0.10 27 1 0.08 0.30 0.13 0.14 0.14 0.05 0.03 0.08 0.03 28 1 -0.08 -0.02 0.19 -0.11 -0.06 -0.08 -0.05 -0.04 0.04 29 1 0.04 0.11 -0.15 -0.03 -0.22 0.15 0.02 -0.12 0.10 30 1 -0.03 -0.25 -0.11 -0.08 0.04 0.12 -0.09 0.02 0.07 31 1 0.02 0.11 -0.05 0.06 -0.23 0.21 0.04 -0.03 0.02 32 1 -0.02 0.02 -0.02 0.13 0.02 0.01 0.06 0.05 -0.02 33 1 -0.02 0.04 -0.02 0.08 0.00 0.02 0.03 0.01 -0.01 34 1 0.01 0.02 -0.02 0.00 0.04 -0.03 0.01 0.02 -0.08 35 1 -0.02 0.01 0.03 -0.12 0.11 0.05 -0.13 -0.11 0.09 36 1 0.01 0.05 0.02 0.07 0.15 0.11 -0.03 -0.05 0.09 37 1 -0.04 -0.02 0.05 -0.07 -0.09 0.04 -0.02 -0.03 0.02 38 1 -0.07 0.00 0.03 -0.03 -0.04 -0.16 0.06 -0.09 0.02 39 1 0.01 -0.12 0.10 0.13 -0.06 0.07 0.04 -0.02 0.03 40 1 0.00 0.02 0.11 0.06 0.16 0.11 0.06 0.09 0.01 41 1 0.10 0.06 -0.04 0.07 0.07 0.03 -0.02 0.02 0.08 42 1 0.03 0.14 0.08 -0.01 0.01 -0.06 0.03 -0.02 0.03 43 1 0.12 0.04 -0.08 0.03 -0.07 0.03 0.04 -0.03 0.00 44 1 0.09 0.10 -0.09 0.03 0.08 0.14 -0.04 -0.04 -0.02 45 1 0.10 0.32 0.06 0.11 -0.03 0.00 -0.02 0.03 0.01 46 1 0.14 0.07 -0.31 0.10 -0.03 0.02 -0.06 0.05 0.00 47 1 0.03 0.01 -0.17 0.04 -0.01 0.00 0.00 0.05 -0.04 48 1 -0.11 -0.21 -0.14 -0.08 0.01 -0.03 -0.05 0.00 -0.03 49 1 0.00 -0.04 -0.11 0.01 -0.02 -0.10 0.04 0.09 -0.04 50 1 0.00 -0.01 -0.02 0.01 -0.07 -0.07 -0.03 0.31 0.33 51 1 0.01 0.01 -0.01 0.04 0.01 -0.03 -0.13 -0.10 0.18 52 1 0.00 0.01 -0.01 0.03 0.03 -0.06 -0.08 -0.17 0.21 53 1 -0.02 0.01 -0.01 -0.10 0.05 -0.03 0.43 -0.16 0.22 31 32 33 A A A Frequencies -- 472.0059 487.0624 509.8401 Red. masses -- 3.1602 3.1979 2.8460 Frc consts -- 0.4148 0.4470 0.4359 IR Inten -- 1.2734 1.8914 5.0585 Dip. str. -- 10.7628 15.4917 39.5819 Rot. str. -- -3.8490 -15.1619 15.7939 E-M angle -- 109.7566 151.1931 58.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.01 -0.01 0.02 0.03 0.10 0.08 -0.01 2 6 0.00 0.01 0.04 -0.04 0.03 0.02 -0.02 0.01 -0.02 3 6 0.00 -0.01 0.03 -0.01 0.02 -0.02 -0.01 0.04 -0.02 4 6 0.00 0.03 -0.01 0.04 0.05 -0.05 -0.01 -0.02 0.03 5 6 -0.06 -0.01 -0.03 -0.03 -0.04 -0.06 0.06 -0.07 0.00 6 6 0.00 0.06 -0.03 0.08 0.05 -0.04 0.00 -0.03 -0.03 7 6 -0.02 0.04 -0.04 -0.02 -0.07 0.11 0.03 0.08 0.06 8 6 0.00 -0.07 0.03 0.01 0.06 -0.01 0.00 0.02 0.01 9 6 0.01 0.04 0.09 0.04 -0.03 -0.03 0.02 -0.02 0.05 10 6 0.09 -0.08 0.02 0.05 0.10 0.09 0.03 0.01 0.14 11 6 0.06 0.03 -0.06 0.06 0.05 0.02 -0.08 -0.05 0.07 12 6 -0.01 0.15 0.01 0.11 0.02 0.01 -0.14 -0.07 0.00 13 6 0.00 0.06 -0.11 -0.03 -0.04 0.10 0.02 0.05 -0.06 14 6 0.05 -0.01 0.00 -0.06 -0.01 0.03 0.05 0.06 -0.03 15 6 0.10 -0.05 0.04 0.00 0.00 0.06 0.11 0.01 0.03 16 6 -0.01 -0.06 -0.10 0.00 0.08 0.05 0.03 -0.06 -0.03 17 6 0.05 0.00 -0.01 0.04 -0.07 -0.06 0.02 -0.08 -0.07 18 6 -0.04 -0.07 -0.01 -0.07 -0.06 0.04 -0.05 0.01 0.02 19 8 -0.05 0.05 0.06 -0.08 -0.04 -0.11 -0.09 0.01 -0.02 20 16 -0.08 -0.02 -0.06 -0.04 -0.03 -0.06 0.03 0.01 0.00 21 6 0.02 0.05 0.06 0.02 0.03 0.04 0.00 -0.01 -0.01 22 6 0.06 0.01 0.06 0.05 0.00 0.04 -0.02 0.00 -0.01 23 16 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.01 -0.01 24 1 0.00 0.10 0.07 -0.04 -0.07 0.01 -0.03 -0.21 -0.10 25 1 0.08 -0.01 0.00 -0.13 0.05 0.07 -0.22 0.07 0.11 26 1 -0.02 -0.01 0.08 -0.05 0.04 0.05 0.01 0.03 -0.07 27 1 -0.02 -0.06 0.00 -0.01 -0.06 -0.05 0.00 0.09 0.01 28 1 0.02 0.02 -0.06 0.06 0.09 -0.07 -0.03 0.00 0.09 29 1 -0.12 0.15 -0.17 0.09 0.07 -0.06 -0.09 0.11 -0.21 30 1 0.11 -0.09 -0.11 0.11 0.02 -0.05 0.10 -0.23 -0.13 31 1 0.01 0.07 -0.05 -0.02 -0.18 0.19 0.00 0.00 0.09 32 1 -0.11 -0.02 0.09 0.12 -0.13 -0.11 0.09 -0.24 -0.10 33 1 0.01 -0.13 0.11 -0.05 0.20 -0.19 -0.14 0.15 -0.20 34 1 0.09 -0.11 0.04 0.06 0.08 0.10 0.05 -0.01 0.15 35 1 -0.25 0.18 0.07 0.27 0.00 -0.03 -0.18 -0.05 -0.01 36 1 0.14 0.28 0.18 0.01 -0.02 -0.15 -0.11 -0.10 0.07 37 1 -0.01 -0.01 -0.06 -0.07 -0.16 0.20 0.01 0.18 -0.15 38 1 -0.06 0.07 -0.16 -0.12 -0.06 -0.07 0.17 0.03 0.10 39 1 0.11 -0.04 0.00 -0.17 0.15 -0.05 0.08 0.07 -0.04 40 1 -0.04 0.01 0.11 -0.06 -0.16 -0.12 -0.02 0.04 0.02 41 1 -0.03 -0.14 -0.24 0.07 0.11 0.03 -0.01 -0.09 -0.05 42 1 -0.04 -0.07 -0.17 -0.05 0.14 0.07 0.02 -0.13 -0.13 43 1 -0.17 0.06 -0.02 0.03 0.04 0.04 -0.08 -0.03 0.05 44 1 0.08 0.12 0.05 0.05 0.00 0.02 0.02 -0.10 -0.13 45 1 0.06 0.00 -0.01 0.08 -0.08 -0.06 -0.02 -0.04 -0.05 46 1 0.16 -0.08 -0.04 0.11 -0.12 -0.08 -0.01 -0.06 -0.08 47 1 0.01 -0.07 0.01 -0.13 -0.13 0.10 -0.19 -0.03 0.02 48 1 0.01 -0.06 0.01 -0.01 0.04 0.09 -0.12 0.06 0.03 49 1 -0.06 -0.13 0.00 -0.09 -0.07 0.07 0.02 0.17 0.02 50 1 -0.01 0.12 0.14 0.00 0.08 0.10 0.01 -0.04 -0.04 51 1 -0.01 -0.06 0.11 0.01 -0.06 0.07 0.01 0.03 -0.03 52 1 -0.01 -0.05 0.05 -0.04 -0.03 0.09 -0.01 0.02 0.01 53 1 0.11 0.00 0.11 0.13 -0.05 0.07 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 519.2164 532.4330 563.6436 Red. masses -- 3.6644 2.8150 3.1671 Frc consts -- 0.5820 0.4702 0.5928 IR Inten -- 1.8211 4.9570 5.0194 Dip. str. -- 13.9923 37.1420 35.5269 Rot. str. -- -4.3911 3.4077 11.4569 E-M angle -- 100.0830 81.1599 60.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.03 -0.06 0.01 -0.01 0.03 0.00 0.00 2 6 0.03 -0.04 -0.09 0.00 0.02 0.02 -0.01 -0.02 -0.04 3 6 0.05 -0.01 -0.06 0.04 -0.02 -0.01 -0.02 0.00 -0.04 4 6 0.01 -0.06 0.03 -0.03 -0.03 -0.03 0.01 -0.04 0.02 5 6 0.04 0.09 0.07 -0.10 0.04 0.02 0.08 0.00 0.01 6 6 0.00 -0.12 -0.03 0.01 -0.04 -0.01 -0.02 -0.05 0.01 7 6 -0.09 -0.04 -0.01 0.06 -0.04 -0.10 -0.10 0.00 0.11 8 6 -0.10 0.03 0.00 0.07 -0.08 0.02 -0.10 0.04 -0.01 9 6 -0.01 -0.09 0.04 0.04 0.01 0.01 -0.01 0.02 0.08 10 6 -0.01 0.06 0.13 0.08 -0.03 0.04 0.04 -0.05 -0.12 11 6 0.01 0.08 0.06 0.01 -0.06 0.03 0.08 -0.05 -0.06 12 6 0.04 0.08 -0.01 -0.03 -0.10 0.01 0.06 0.01 0.01 13 6 0.04 0.04 -0.06 -0.04 -0.02 0.09 -0.08 -0.03 0.13 14 6 0.04 0.01 -0.01 -0.01 0.17 -0.01 -0.05 0.05 0.04 15 6 0.03 0.02 0.04 0.10 0.06 0.01 0.08 -0.03 -0.04 16 6 0.00 0.01 0.05 0.01 -0.01 -0.03 0.10 -0.04 -0.15 17 6 -0.08 0.09 0.13 -0.02 0.09 0.09 0.00 -0.04 -0.02 18 6 0.14 0.11 -0.01 -0.02 -0.06 -0.02 0.07 0.08 0.01 19 8 -0.09 -0.01 -0.07 -0.06 -0.02 -0.03 0.00 0.06 0.07 20 16 -0.02 -0.04 -0.06 0.02 0.02 0.01 -0.01 0.02 0.02 21 6 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 22 6 0.03 -0.01 0.02 -0.02 0.01 0.00 -0.02 0.01 0.00 23 16 0.00 -0.02 -0.01 -0.02 0.03 -0.02 -0.01 0.01 0.00 24 1 0.04 0.07 -0.03 0.02 0.13 0.10 -0.02 -0.08 -0.09 25 1 0.14 -0.08 -0.18 0.11 0.00 -0.02 -0.07 0.00 0.00 26 1 0.12 -0.01 -0.20 0.10 -0.05 -0.09 -0.02 0.01 -0.07 27 1 0.09 0.13 0.03 0.08 0.04 0.04 -0.01 0.04 -0.02 28 1 0.00 -0.07 0.04 0.01 -0.02 -0.11 -0.02 -0.02 0.09 29 1 -0.05 -0.03 -0.14 -0.04 0.01 -0.09 -0.12 0.02 -0.10 30 1 0.09 -0.25 -0.10 0.07 -0.10 -0.05 0.06 -0.16 -0.05 31 1 -0.17 -0.03 -0.05 0.12 0.01 -0.10 -0.17 -0.06 0.11 32 1 -0.08 -0.14 -0.06 -0.07 0.03 0.11 0.01 0.02 -0.06 33 1 -0.13 0.14 -0.14 0.21 -0.12 0.13 -0.23 -0.01 -0.01 34 1 -0.03 0.02 0.16 0.08 -0.06 0.06 0.06 -0.06 -0.13 35 1 0.04 0.12 -0.04 0.13 -0.14 -0.02 0.18 -0.07 0.02 36 1 0.04 0.03 0.02 -0.13 -0.13 -0.14 -0.03 0.05 -0.17 37 1 0.03 -0.01 -0.03 -0.19 -0.08 0.19 -0.21 -0.17 0.28 38 1 0.00 0.04 -0.10 0.06 -0.17 -0.08 -0.14 -0.11 -0.13 39 1 0.07 -0.01 -0.01 -0.15 0.36 -0.11 -0.18 0.15 0.02 40 1 0.02 0.02 0.03 -0.05 -0.05 -0.19 -0.07 -0.08 -0.08 41 1 0.01 0.03 0.08 0.00 -0.03 -0.07 0.12 -0.09 -0.27 42 1 -0.01 -0.02 0.00 0.00 -0.05 -0.11 0.06 0.00 -0.15 43 1 -0.01 -0.03 0.09 -0.07 0.02 0.03 0.05 0.04 -0.15 44 1 -0.10 0.00 0.05 -0.01 0.19 0.17 -0.02 -0.13 -0.09 45 1 -0.15 0.03 0.10 0.01 0.07 0.08 -0.04 -0.05 -0.03 46 1 -0.18 0.16 0.24 0.07 0.02 0.06 -0.09 0.02 0.03 47 1 0.26 0.18 -0.05 0.13 0.00 -0.04 0.00 0.06 0.01 48 1 0.10 0.01 -0.06 -0.01 -0.12 -0.05 0.03 0.09 0.01 49 1 0.13 0.03 -0.08 -0.06 -0.18 -0.06 0.09 0.15 0.01 50 1 0.02 0.02 0.05 -0.01 -0.01 -0.02 -0.02 0.02 -0.01 51 1 0.02 -0.05 0.04 0.00 0.02 -0.01 -0.01 0.01 0.00 52 1 0.00 -0.02 0.04 -0.02 0.02 0.01 0.00 0.01 -0.02 53 1 0.06 -0.02 0.03 -0.02 0.00 0.00 -0.03 0.02 0.00 37 38 39 A A A Frequencies -- 577.0823 597.6812 643.1729 Red. masses -- 2.9463 3.6894 3.3546 Frc consts -- 0.5781 0.7765 0.8176 IR Inten -- 2.1327 2.3307 2.0536 Dip. str. -- 14.7437 15.5566 12.7377 Rot. str. -- -3.0980 -14.1922 -11.5717 E-M angle -- 108.2731 128.6659 179.1814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.02 0.01 -0.04 -0.01 -0.08 -0.06 0.03 2 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 0.04 0.11 3 6 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.00 0.08 0.13 4 6 0.04 0.03 -0.06 -0.07 -0.01 -0.02 -0.06 0.07 0.01 5 6 -0.07 0.04 -0.01 0.00 0.00 0.01 0.00 0.06 -0.12 6 6 0.04 0.02 -0.01 -0.16 0.13 -0.01 0.00 -0.10 0.03 7 6 0.02 -0.11 0.01 0.02 0.00 -0.02 0.03 -0.05 -0.09 8 6 0.06 0.19 -0.07 0.02 0.03 0.02 0.03 -0.02 -0.03 9 6 -0.01 -0.04 0.09 -0.02 0.08 -0.09 -0.04 -0.13 0.09 10 6 0.04 0.12 -0.03 0.01 0.06 0.17 -0.07 0.06 0.00 11 6 -0.04 -0.05 -0.04 0.00 0.07 0.18 -0.05 0.06 0.09 12 6 -0.10 -0.07 0.02 -0.02 0.01 0.01 -0.01 0.00 0.02 13 6 -0.03 -0.01 0.01 -0.05 0.01 0.03 0.00 0.00 0.02 14 6 -0.02 -0.12 0.03 -0.02 -0.03 0.01 0.01 0.05 -0.01 15 6 0.02 -0.06 0.00 0.04 -0.05 -0.06 -0.03 0.01 -0.06 16 6 0.06 -0.02 -0.07 0.13 -0.10 -0.14 0.05 -0.04 -0.05 17 6 -0.03 0.05 0.06 -0.01 0.03 0.01 0.04 -0.12 -0.13 18 6 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.08 0.09 0.01 19 8 -0.04 0.05 0.03 0.13 -0.01 0.07 -0.01 0.05 0.01 20 16 0.01 0.02 0.02 -0.01 -0.03 -0.05 0.00 -0.01 -0.02 21 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 22 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.02 -0.01 23 16 0.01 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 24 1 -0.01 0.07 0.04 0.02 0.02 -0.02 -0.01 0.17 0.18 25 1 0.06 -0.03 -0.04 0.08 -0.06 -0.04 0.09 0.01 -0.04 26 1 -0.02 -0.02 0.02 0.01 -0.05 0.01 0.02 0.06 0.12 27 1 0.02 -0.10 -0.06 -0.01 -0.03 0.02 0.02 0.05 0.14 28 1 0.07 0.04 -0.13 -0.11 -0.13 -0.02 -0.04 0.07 -0.02 29 1 -0.05 0.05 -0.08 -0.08 -0.06 0.21 0.01 0.06 -0.12 30 1 0.18 -0.02 -0.05 -0.33 0.36 0.11 0.19 -0.24 -0.05 31 1 0.01 -0.23 0.09 -0.01 0.02 -0.04 0.11 0.09 -0.14 32 1 0.13 0.14 -0.11 0.03 -0.18 -0.04 -0.06 0.15 0.06 33 1 0.13 0.26 -0.13 0.01 0.17 -0.15 0.22 -0.05 0.09 34 1 0.13 0.18 -0.10 -0.10 0.12 0.18 -0.15 0.06 0.03 35 1 -0.25 -0.07 0.07 0.19 0.06 -0.10 0.15 0.02 -0.05 36 1 -0.01 0.04 0.13 -0.14 -0.12 -0.13 -0.09 -0.13 -0.07 37 1 0.08 0.16 -0.15 -0.04 0.00 0.04 -0.04 -0.05 0.06 38 1 0.02 0.08 0.27 -0.05 0.01 0.03 0.03 -0.05 -0.06 39 1 0.06 -0.24 0.10 -0.05 -0.04 0.03 0.03 -0.06 0.07 40 1 -0.01 0.01 0.16 -0.04 -0.03 0.03 0.05 0.13 0.03 41 1 0.11 -0.02 -0.15 0.14 -0.07 -0.10 0.02 -0.01 0.05 42 1 0.02 0.03 -0.07 0.12 -0.10 -0.14 0.08 -0.06 -0.04 43 1 0.05 0.00 -0.07 0.13 -0.13 -0.13 0.10 -0.09 -0.07 44 1 -0.03 0.10 0.14 -0.02 0.01 0.00 0.02 -0.11 -0.04 45 1 0.02 0.00 0.04 0.00 0.06 0.03 0.08 -0.26 -0.20 46 1 0.02 0.02 0.07 -0.03 0.05 0.00 0.03 -0.12 -0.02 47 1 0.09 -0.01 0.01 0.02 0.02 -0.03 0.03 0.00 0.10 48 1 0.07 -0.04 0.00 -0.02 -0.04 -0.03 0.21 0.23 0.08 49 1 -0.06 -0.16 0.00 0.00 -0.01 -0.02 0.02 0.02 0.07 50 1 0.00 -0.02 -0.03 0.02 0.01 0.04 0.02 0.00 0.03 51 1 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 -0.04 0.00 52 1 0.01 0.00 -0.01 -0.04 0.00 0.07 0.00 -0.01 0.03 53 1 -0.02 0.01 -0.01 0.08 -0.04 0.02 0.06 -0.04 0.00 40 41 42 A A A Frequencies -- 649.4546 674.8049 682.1900 Red. masses -- 3.1992 5.1305 4.1079 Frc consts -- 0.7950 1.3765 1.1264 IR Inten -- 8.1214 1.1134 4.1907 Dip. str. -- 49.8872 6.5826 24.5067 Rot. str. -- 19.1465 -3.8257 7.1898 E-M angle -- 62.6521 119.8474 68.2345 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.17 -0.16 0.01 0.03 -0.05 0.04 0.07 -0.21 2 6 0.06 -0.02 -0.02 0.03 -0.01 0.01 0.12 -0.07 0.04 3 6 0.04 -0.04 0.04 0.01 0.00 0.05 0.04 0.01 0.22 4 6 0.08 0.01 0.07 -0.01 0.01 0.03 -0.14 0.04 0.10 5 6 -0.03 -0.02 0.05 -0.01 0.01 -0.01 -0.02 0.04 -0.05 6 6 0.10 -0.01 0.04 -0.01 0.00 0.01 -0.10 0.05 0.01 7 6 0.00 -0.03 -0.05 -0.02 -0.03 -0.02 -0.08 -0.14 -0.06 8 6 -0.04 -0.02 -0.02 -0.02 0.01 -0.01 -0.07 0.06 -0.04 9 6 0.00 0.01 0.07 0.00 -0.02 0.01 0.02 -0.06 -0.04 10 6 -0.14 0.01 -0.04 0.00 0.01 0.00 0.08 0.02 0.03 11 6 -0.06 0.09 0.08 0.02 0.01 0.03 0.05 -0.07 -0.10 12 6 0.03 0.04 0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 13 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 14 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 0.02 15 6 -0.05 -0.01 -0.06 0.00 0.00 0.00 0.06 0.00 0.06 16 6 0.04 -0.03 -0.05 0.00 0.01 0.00 -0.02 0.04 0.03 17 6 -0.03 0.06 0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 18 6 -0.08 -0.08 -0.01 0.00 0.00 0.00 0.02 0.03 -0.01 19 8 -0.04 0.04 0.03 0.00 0.01 -0.01 0.05 -0.03 -0.05 20 16 -0.01 -0.01 -0.02 0.12 -0.16 0.04 -0.02 0.04 0.01 21 6 0.03 -0.03 0.00 -0.22 0.38 -0.03 0.03 -0.06 0.02 22 6 0.05 -0.03 -0.03 -0.15 0.10 0.01 -0.04 0.02 0.05 23 16 0.00 0.00 0.01 0.04 -0.05 -0.05 0.01 0.00 -0.01 24 1 0.06 -0.29 -0.08 0.03 -0.08 0.00 0.13 -0.27 0.01 25 1 -0.19 0.06 0.25 -0.04 0.00 0.06 -0.09 -0.01 0.20 26 1 -0.03 -0.02 0.16 0.01 -0.01 0.07 0.09 -0.05 0.24 27 1 -0.06 -0.08 -0.04 -0.02 0.00 0.03 -0.05 0.06 0.18 28 1 0.13 0.06 -0.01 -0.01 -0.01 -0.01 -0.14 -0.11 -0.01 29 1 0.04 0.14 -0.14 0.01 0.04 -0.02 0.03 0.11 0.02 30 1 0.19 -0.23 -0.07 0.01 -0.04 -0.01 -0.14 0.01 0.00 31 1 -0.04 -0.19 0.03 -0.04 -0.07 0.00 -0.20 -0.32 -0.01 32 1 -0.08 0.14 0.04 -0.03 0.03 0.00 -0.13 0.00 -0.03 33 1 0.07 -0.08 0.09 0.01 0.00 0.01 0.01 0.10 -0.05 34 1 -0.24 0.01 0.00 -0.01 0.00 0.00 0.20 -0.03 0.01 35 1 0.22 0.06 -0.07 0.00 0.02 0.00 -0.17 -0.05 0.06 36 1 -0.09 -0.13 -0.10 0.02 0.02 0.01 0.09 0.12 0.07 37 1 0.00 -0.06 0.06 0.01 0.00 -0.01 -0.03 0.02 -0.02 38 1 -0.06 0.01 -0.05 -0.01 0.02 0.00 0.01 -0.01 0.01 39 1 -0.02 -0.09 0.05 0.01 -0.02 0.01 -0.01 0.09 -0.04 40 1 0.02 0.03 0.01 0.00 0.02 0.02 -0.03 -0.07 -0.02 41 1 0.04 0.01 0.03 0.00 0.01 0.01 0.01 0.02 -0.06 42 1 0.08 -0.05 -0.03 0.00 0.01 0.00 -0.06 0.05 0.00 43 1 0.11 -0.09 -0.09 0.00 0.00 0.00 -0.09 0.09 0.08 44 1 -0.01 0.08 0.02 0.00 0.00 0.00 0.00 -0.02 -0.04 45 1 -0.05 0.15 0.10 0.00 0.00 0.00 -0.01 -0.01 -0.03 46 1 0.01 0.04 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.03 47 1 -0.08 -0.05 -0.05 0.00 0.00 0.00 0.02 0.01 0.02 48 1 -0.13 -0.13 -0.03 0.01 0.01 0.00 0.06 0.07 0.01 49 1 -0.05 -0.04 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 50 1 0.02 0.00 0.04 -0.11 0.32 -0.01 0.01 -0.10 -0.06 51 1 -0.02 -0.07 -0.01 -0.18 0.33 0.01 0.11 0.03 0.02 52 1 0.02 -0.02 0.02 -0.53 -0.26 -0.06 0.09 0.11 0.01 53 1 0.07 -0.05 -0.02 0.17 -0.08 0.18 -0.15 0.07 -0.02 43 44 45 A A A Frequencies -- 693.6453 728.8438 757.1418 Red. masses -- 3.8000 3.0981 3.1247 Frc consts -- 1.0772 0.9697 1.0554 IR Inten -- 3.5579 2.2782 8.3836 Dip. str. -- 20.4628 12.4698 44.1735 Rot. str. -- 2.7205 -12.7503 16.6704 E-M angle -- 84.9666 116.1595 75.2300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.10 0.08 -0.03 0.00 0.01 -0.02 2 6 0.02 -0.01 0.01 -0.10 0.13 0.08 0.01 -0.02 -0.03 3 6 0.00 0.00 0.03 0.00 -0.05 -0.04 0.01 0.02 0.02 4 6 -0.03 0.00 0.01 0.05 -0.10 0.06 0.06 0.00 0.03 5 6 0.00 0.00 -0.01 0.04 -0.04 0.06 -0.02 0.02 -0.03 6 6 -0.03 0.02 0.00 0.03 -0.02 0.01 0.02 -0.06 0.03 7 6 -0.01 -0.02 0.00 -0.02 -0.07 -0.11 -0.03 0.01 0.02 8 6 -0.01 0.02 -0.01 -0.03 0.03 -0.07 -0.01 -0.04 0.03 9 6 0.01 -0.01 -0.01 0.07 0.17 -0.07 -0.03 0.03 -0.01 10 6 0.03 0.00 0.00 0.00 0.01 0.01 0.12 -0.02 0.00 11 6 0.03 -0.03 -0.02 0.03 0.02 0.05 0.26 -0.09 0.15 12 6 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.06 0.01 13 6 0.00 0.00 -0.01 -0.03 -0.02 0.01 -0.06 -0.04 -0.01 14 6 0.00 0.00 0.01 -0.02 -0.11 0.02 -0.08 0.01 -0.06 15 6 0.03 0.00 0.03 0.06 0.02 0.04 -0.07 0.07 -0.11 16 6 -0.01 0.01 0.02 0.01 0.01 0.01 -0.03 0.03 0.00 17 6 0.00 0.00 -0.01 0.02 -0.07 -0.05 -0.01 0.01 0.00 18 6 0.01 0.01 0.00 0.07 0.06 0.02 -0.01 0.00 -0.01 19 8 0.01 -0.01 -0.02 -0.03 -0.04 0.01 -0.01 0.01 0.03 20 16 0.02 -0.04 0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 21 6 -0.05 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.25 -0.16 -0.21 0.00 0.01 0.01 0.00 0.01 0.01 23 16 -0.11 0.09 0.11 0.00 0.00 -0.01 -0.03 0.02 -0.03 24 1 0.02 -0.03 0.00 -0.09 0.21 0.17 0.01 -0.06 -0.03 25 1 0.00 0.00 0.02 0.03 0.11 0.20 -0.05 0.00 -0.02 26 1 0.02 -0.01 0.01 0.08 -0.06 -0.20 -0.05 0.05 0.09 27 1 0.00 0.02 0.03 0.12 0.04 0.09 -0.05 0.00 -0.03 28 1 -0.04 -0.03 0.00 0.02 -0.02 0.17 0.09 0.04 -0.01 29 1 0.00 0.01 0.02 -0.05 -0.04 0.00 0.01 0.00 -0.04 30 1 -0.05 0.03 0.01 -0.15 -0.09 0.00 0.01 -0.16 -0.02 31 1 -0.03 -0.05 0.01 0.03 -0.27 0.04 -0.06 -0.02 0.03 32 1 -0.02 -0.01 -0.01 -0.24 0.25 0.08 -0.02 -0.12 0.01 33 1 -0.01 0.02 -0.01 0.21 -0.07 0.16 -0.08 -0.04 -0.01 34 1 0.06 -0.01 0.00 -0.03 -0.04 0.05 -0.02 0.05 0.02 35 1 -0.08 -0.01 0.03 -0.04 0.05 -0.04 -0.11 0.06 -0.03 36 1 0.04 0.05 0.05 -0.01 0.02 0.00 0.06 0.15 0.01 37 1 0.00 0.02 -0.02 0.08 0.10 -0.12 0.14 0.23 -0.26 38 1 0.01 0.01 0.02 -0.07 0.09 0.21 0.08 0.05 0.40 39 1 -0.01 0.04 -0.02 -0.01 -0.01 -0.06 0.15 -0.29 0.09 40 1 -0.02 -0.04 0.00 -0.06 -0.18 0.00 0.06 0.36 0.14 41 1 0.00 -0.01 -0.04 0.00 -0.01 -0.05 -0.07 0.09 0.18 42 1 -0.03 0.02 0.00 -0.01 -0.03 -0.06 0.04 -0.04 0.02 43 1 -0.05 0.04 0.04 -0.06 0.04 0.06 0.06 -0.07 -0.03 44 1 0.00 -0.01 -0.01 0.03 -0.12 -0.13 -0.01 0.03 0.06 45 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.05 -0.03 46 1 0.00 0.00 0.00 0.00 -0.05 -0.09 0.02 -0.01 0.03 47 1 0.01 0.01 0.00 0.02 0.08 -0.03 0.01 -0.02 0.02 48 1 0.01 0.01 0.00 -0.03 0.03 -0.01 0.06 0.03 0.02 49 1 0.01 0.00 0.00 0.14 0.18 -0.02 -0.04 -0.07 0.02 50 1 -0.07 0.29 0.20 0.00 0.00 0.00 -0.01 0.04 0.04 51 1 -0.44 -0.27 -0.15 0.01 -0.01 0.01 0.03 -0.08 0.05 52 1 0.03 -0.36 -0.23 -0.01 0.01 0.02 -0.02 0.03 0.06 53 1 0.37 -0.15 -0.05 0.01 0.00 0.01 0.02 0.01 0.03 46 47 48 A A A Frequencies -- 786.0395 806.8697 810.4125 Red. masses -- 2.8417 2.5499 1.8599 Frc consts -- 1.0345 0.9781 0.7197 IR Inten -- 7.0289 16.6722 2.0390 Dip. str. -- 35.6741 82.4324 10.0372 Rot. str. -- -1.6454 -6.9157 -3.2427 E-M angle -- 91.5328 95.0044 98.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.06 0.00 -0.01 0.01 -0.06 0.05 2 6 0.03 -0.08 -0.06 -0.05 0.10 0.00 0.04 0.03 -0.03 3 6 -0.03 0.01 0.05 0.05 0.06 0.02 0.02 0.09 0.03 4 6 -0.03 -0.05 0.09 0.17 -0.03 0.02 0.04 -0.02 -0.03 5 6 -0.09 0.09 -0.13 0.00 -0.01 0.01 -0.01 0.02 -0.04 6 6 0.04 -0.09 0.06 -0.05 -0.09 -0.01 -0.07 -0.08 -0.02 7 6 0.01 0.03 0.05 -0.01 -0.01 -0.07 0.01 0.01 0.03 8 6 0.05 -0.03 0.06 0.00 -0.04 0.05 0.00 0.04 -0.06 9 6 0.06 0.19 -0.07 -0.06 0.02 -0.04 0.01 0.03 -0.03 10 6 -0.03 0.02 0.02 0.03 0.04 0.14 -0.02 -0.04 -0.07 11 6 -0.07 0.04 -0.07 -0.05 -0.03 -0.15 0.01 0.03 0.09 12 6 0.00 0.03 -0.02 0.04 0.00 -0.02 -0.04 0.01 0.00 13 6 -0.02 -0.02 0.03 0.02 0.01 0.01 -0.01 0.00 -0.01 14 6 0.00 -0.10 0.03 -0.01 0.01 0.00 0.03 -0.03 0.03 15 6 0.02 0.04 0.00 -0.07 0.00 -0.03 0.08 0.00 0.05 16 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.04 17 6 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.03 0.01 18 6 -0.02 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 19 8 -0.03 -0.04 0.02 0.01 0.00 0.03 0.00 -0.01 -0.01 20 16 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 22 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 23 16 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 24 1 0.01 0.03 -0.16 -0.01 -0.11 0.12 0.06 -0.32 0.01 25 1 0.13 -0.11 -0.10 -0.27 0.15 -0.04 -0.36 0.12 -0.12 26 1 0.03 0.06 -0.18 -0.14 0.07 0.41 -0.09 0.01 0.39 27 1 0.02 0.23 0.18 -0.18 -0.16 -0.23 -0.26 -0.06 -0.23 28 1 0.05 0.07 -0.01 0.18 -0.07 -0.03 0.05 -0.08 -0.09 29 1 -0.02 0.03 -0.08 -0.10 -0.14 0.02 -0.11 -0.14 0.02 30 1 -0.09 -0.30 -0.02 -0.18 -0.10 0.00 -0.12 -0.03 0.01 31 1 0.02 0.18 -0.04 -0.03 -0.07 -0.04 0.05 0.00 0.05 32 1 0.19 -0.17 -0.04 -0.07 -0.29 0.02 -0.01 0.25 0.00 33 1 -0.07 0.08 -0.11 0.02 0.12 -0.13 0.03 -0.10 0.12 34 1 0.03 0.06 -0.03 0.15 0.10 0.05 -0.09 -0.11 -0.01 35 1 -0.02 0.00 0.01 -0.08 -0.10 0.09 0.03 0.08 -0.07 36 1 0.00 0.03 -0.01 0.10 0.09 0.04 -0.08 -0.07 -0.02 37 1 0.04 0.00 -0.01 -0.05 -0.08 0.10 0.00 0.05 -0.04 38 1 -0.12 0.07 0.09 -0.04 -0.02 -0.13 0.01 0.02 0.06 39 1 -0.05 0.02 -0.05 -0.05 0.00 0.04 -0.01 0.12 -0.08 40 1 -0.01 -0.19 -0.06 0.04 0.03 -0.03 -0.05 -0.18 -0.03 41 1 -0.04 -0.02 0.04 0.02 0.03 0.07 0.00 -0.06 -0.12 42 1 0.06 -0.09 -0.06 0.06 -0.03 0.00 -0.06 0.01 -0.05 43 1 0.00 -0.03 0.01 0.12 -0.10 -0.09 -0.14 0.11 0.12 44 1 -0.04 0.12 0.23 -0.01 0.00 0.02 -0.02 0.05 0.09 45 1 0.13 -0.24 -0.15 0.02 -0.01 0.00 0.03 -0.05 -0.02 46 1 0.06 -0.06 0.10 0.00 0.00 0.01 0.00 0.02 0.07 47 1 0.08 -0.02 0.07 -0.01 -0.02 0.01 0.01 -0.02 0.02 48 1 0.18 0.12 0.05 0.03 0.00 0.00 0.07 0.02 0.00 49 1 -0.14 -0.20 0.04 0.00 0.00 0.02 -0.04 -0.07 0.01 50 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.01 0.01 0.03 51 1 -0.01 0.03 -0.02 -0.02 0.08 -0.03 0.01 -0.04 0.01 52 1 0.02 -0.01 -0.03 0.08 -0.03 -0.09 -0.05 0.01 0.05 53 1 -0.01 0.00 -0.01 -0.06 0.03 -0.03 0.04 -0.02 0.02 49 50 51 A A A Frequencies -- 846.5980 875.5353 879.2355 Red. masses -- 2.5098 1.6877 2.0851 Frc consts -- 1.0599 0.7623 0.9497 IR Inten -- 0.7203 2.2131 4.4827 Dip. str. -- 3.3941 10.0838 20.3394 Rot. str. -- -0.2681 -2.0057 -9.7278 E-M angle -- 90.8326 92.9380 101.9413 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.01 0.02 -0.01 -0.02 0.05 -0.02 -0.02 2 6 0.04 0.02 0.04 -0.01 0.01 0.02 -0.01 0.01 0.02 3 6 -0.01 0.04 0.02 -0.02 0.03 0.05 -0.04 0.04 0.09 4 6 -0.11 0.04 -0.11 -0.01 0.01 -0.05 -0.01 0.00 -0.06 5 6 0.05 -0.04 0.04 0.03 0.00 0.01 0.04 0.01 0.00 6 6 0.03 -0.02 -0.03 0.04 -0.05 -0.03 0.06 -0.07 -0.06 7 6 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.03 0.00 8 6 -0.04 -0.08 0.02 -0.01 0.00 0.02 -0.02 0.04 -0.01 9 6 0.04 -0.01 0.03 -0.01 0.03 0.00 -0.02 0.06 -0.01 10 6 -0.01 0.05 0.02 -0.04 0.02 0.01 -0.08 -0.01 0.01 11 6 -0.01 0.04 -0.08 0.02 -0.02 0.00 0.07 -0.05 0.05 12 6 0.00 0.03 -0.02 0.03 -0.02 -0.04 0.04 -0.04 -0.05 13 6 -0.07 -0.07 0.08 0.00 0.01 -0.01 0.01 0.02 -0.04 14 6 -0.01 -0.11 0.00 0.01 0.01 0.04 0.02 0.03 0.06 15 6 0.06 0.17 -0.04 -0.02 0.00 0.01 -0.03 -0.04 0.02 16 6 0.04 0.03 -0.04 0.01 -0.02 -0.02 0.01 -0.03 -0.02 17 6 0.01 0.01 0.04 0.01 0.01 0.01 0.01 0.02 0.02 18 6 0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.03 -0.04 0.00 19 8 -0.02 0.00 -0.01 -0.02 0.00 0.02 -0.03 0.01 0.03 20 16 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 21 6 -0.01 0.01 0.01 0.07 -0.06 -0.09 -0.06 0.05 0.06 22 6 0.01 -0.02 0.01 -0.08 0.09 -0.04 0.06 -0.06 0.04 23 16 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 24 1 0.06 -0.14 0.08 -0.03 0.06 -0.02 -0.04 0.07 -0.07 25 1 -0.15 0.06 -0.02 0.02 0.00 -0.01 0.04 0.00 -0.01 26 1 0.06 -0.10 0.12 0.02 0.03 -0.03 0.04 0.05 -0.08 27 1 -0.06 -0.03 -0.05 0.05 0.04 0.11 0.08 0.10 0.19 28 1 -0.12 0.04 -0.10 0.01 0.03 -0.07 0.02 0.06 -0.10 29 1 0.04 -0.07 0.02 0.03 -0.14 0.05 0.05 -0.23 0.09 30 1 0.18 0.13 0.03 0.03 0.09 0.03 0.03 0.14 0.04 31 1 -0.02 0.15 -0.11 -0.03 0.09 -0.10 -0.02 0.09 -0.10 32 1 -0.04 -0.08 0.03 0.03 -0.06 -0.01 0.01 0.06 -0.02 33 1 -0.03 -0.07 0.01 -0.02 0.06 -0.05 0.00 0.04 0.00 34 1 0.02 -0.02 0.05 -0.02 0.04 -0.01 -0.16 0.01 0.03 35 1 -0.04 0.01 0.00 -0.16 0.01 0.01 -0.22 0.05 -0.01 36 1 0.00 0.13 -0.07 0.14 0.07 0.12 0.20 0.10 0.16 37 1 0.11 0.07 -0.08 -0.10 0.06 -0.01 -0.16 0.10 -0.03 38 1 -0.15 0.09 0.33 -0.01 0.01 -0.02 0.02 0.00 -0.06 39 1 0.08 -0.10 -0.04 -0.09 0.12 -0.01 -0.13 0.20 -0.02 40 1 0.07 -0.04 -0.02 -0.01 -0.11 -0.06 -0.04 -0.16 -0.08 41 1 -0.17 0.00 0.19 0.03 -0.01 -0.02 0.08 -0.01 -0.07 42 1 0.18 -0.30 -0.26 0.01 0.01 0.01 -0.03 0.08 0.07 43 1 -0.07 -0.07 0.12 0.04 -0.02 -0.04 0.07 -0.02 -0.08 44 1 0.03 -0.07 -0.14 0.01 -0.04 -0.06 0.01 -0.05 -0.06 45 1 -0.10 0.13 0.09 -0.04 0.03 0.02 -0.04 0.02 0.02 46 1 -0.07 0.08 0.00 -0.04 0.05 0.03 -0.06 0.07 0.06 47 1 -0.05 0.01 -0.05 -0.04 -0.02 -0.01 -0.06 -0.04 -0.01 48 1 -0.13 -0.08 -0.03 -0.05 -0.03 -0.01 -0.06 -0.04 0.00 49 1 0.08 0.11 -0.04 0.01 0.02 -0.01 -0.01 0.00 0.00 50 1 0.00 -0.03 -0.04 -0.04 0.24 0.26 0.02 -0.17 -0.19 51 1 -0.01 0.08 -0.02 -0.01 -0.49 0.07 0.02 0.34 -0.04 52 1 0.07 -0.01 -0.06 -0.43 -0.02 0.19 0.32 0.03 -0.12 53 1 -0.06 0.02 -0.03 0.27 -0.08 0.17 -0.20 0.07 -0.12 52 53 54 A A A Frequencies -- 886.1578 890.1835 918.8866 Red. masses -- 1.8677 2.3975 1.6033 Frc consts -- 0.8641 1.1193 0.7976 IR Inten -- 1.1551 8.2872 13.6647 Dip. str. -- 5.2000 37.1396 59.3260 Rot. str. -- 4.4738 1.6962 -9.0144 E-M angle -- 73.7382 88.1958 134.9296 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.01 -0.08 0.01 -0.01 0.03 -0.03 2 6 -0.07 0.00 -0.02 0.05 0.05 0.03 -0.01 0.02 0.04 3 6 -0.02 0.04 0.13 -0.02 0.01 0.03 0.01 0.01 -0.05 4 6 0.09 0.00 -0.03 -0.13 -0.03 -0.06 0.00 0.00 0.02 5 6 0.04 0.02 0.00 -0.02 -0.03 0.01 0.07 0.03 -0.02 6 6 -0.02 -0.05 -0.08 0.11 -0.03 0.00 -0.04 0.00 0.04 7 6 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.03 -0.10 0.03 8 6 -0.01 0.02 0.01 0.01 0.05 0.01 -0.02 -0.01 0.01 9 6 -0.03 -0.02 0.00 0.05 0.13 -0.01 0.04 0.02 -0.01 10 6 0.07 -0.04 -0.03 0.04 -0.06 0.02 0.00 0.06 -0.03 11 6 -0.04 0.01 -0.01 -0.04 -0.07 0.00 -0.01 0.00 0.00 12 6 -0.04 0.05 0.06 0.03 0.03 0.08 0.03 -0.02 0.04 13 6 -0.01 0.01 0.01 0.03 0.06 -0.05 0.00 0.00 -0.03 14 6 -0.01 -0.03 -0.06 -0.07 0.01 -0.07 -0.05 0.02 -0.02 15 6 0.04 0.02 0.01 -0.04 -0.06 -0.01 0.03 -0.02 0.02 16 6 0.01 0.03 0.03 -0.03 -0.01 0.01 0.01 -0.02 0.02 17 6 0.02 0.01 0.01 -0.01 -0.01 0.01 0.03 0.03 0.01 18 6 -0.04 -0.04 0.00 0.04 0.04 0.01 -0.04 -0.06 0.00 19 8 -0.01 0.00 0.01 -0.04 0.00 0.03 0.01 -0.01 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.12 0.26 -0.16 0.07 -0.25 0.07 0.01 0.04 0.13 25 1 0.20 -0.06 -0.04 -0.27 0.12 0.01 -0.01 0.02 0.01 26 1 -0.04 0.20 -0.11 0.15 -0.21 0.08 -0.02 -0.03 0.06 27 1 0.17 0.07 0.28 -0.11 0.08 -0.01 -0.03 -0.06 -0.10 28 1 0.11 -0.06 -0.10 -0.08 0.07 -0.10 -0.03 0.00 0.09 29 1 -0.04 -0.26 0.11 0.08 -0.06 0.01 -0.09 0.08 -0.06 30 1 -0.09 0.18 0.04 0.12 0.04 0.03 -0.03 -0.14 -0.02 31 1 -0.08 -0.09 0.02 -0.06 -0.11 0.00 0.00 0.64 -0.42 32 1 0.01 -0.03 -0.01 0.01 -0.09 -0.03 0.10 -0.01 -0.04 33 1 -0.07 0.01 -0.02 -0.03 0.11 -0.07 0.00 0.03 -0.03 34 1 0.12 -0.04 -0.05 0.10 0.02 -0.05 0.04 0.06 -0.05 35 1 0.29 -0.03 0.00 0.31 -0.09 0.06 0.08 -0.03 0.03 36 1 -0.25 -0.13 -0.20 -0.14 -0.16 -0.11 0.00 -0.06 0.01 37 1 0.16 -0.12 0.04 0.13 -0.18 0.07 0.09 -0.03 -0.05 38 1 -0.02 0.00 -0.01 -0.03 0.01 -0.24 0.01 0.01 0.00 39 1 0.14 -0.18 0.00 0.08 -0.23 0.07 0.06 -0.09 0.02 40 1 0.00 0.14 0.11 -0.10 0.24 0.19 -0.10 0.12 0.13 41 1 -0.04 -0.03 -0.04 0.05 0.02 -0.03 0.05 -0.07 -0.12 42 1 -0.01 -0.06 -0.10 -0.07 0.12 0.12 -0.07 0.09 0.04 43 1 -0.13 0.07 0.13 0.06 0.00 -0.08 -0.05 0.07 0.02 44 1 0.00 -0.06 -0.05 0.01 0.02 -0.02 0.01 -0.10 -0.07 45 1 -0.02 -0.01 0.00 -0.03 0.07 0.05 -0.04 -0.09 -0.06 46 1 -0.06 0.06 0.07 0.02 -0.02 -0.06 -0.13 0.14 0.18 47 1 -0.07 -0.06 0.01 0.06 0.07 -0.02 -0.10 -0.06 -0.02 48 1 -0.03 -0.02 0.01 0.00 0.00 -0.02 -0.09 -0.06 -0.01 49 1 -0.04 -0.03 0.01 0.05 0.03 -0.03 0.00 0.02 -0.01 50 1 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 51 1 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 52 1 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 55 56 57 A A A Frequencies -- 921.4344 934.5161 938.4721 Red. masses -- 2.4597 2.3532 2.3055 Frc consts -- 1.2304 1.2108 1.1964 IR Inten -- 16.3944 1.3801 4.1746 Dip. str. -- 70.9805 5.8918 17.7461 Rot. str. -- -11.4853 0.1384 8.6385 E-M angle -- 131.0207 89.3684 63.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.01 -0.05 -0.01 0.01 -0.01 -0.04 2 6 -0.03 0.02 -0.04 0.08 -0.01 0.12 -0.07 0.03 0.02 3 6 0.03 0.00 0.07 -0.06 0.01 -0.12 0.05 -0.01 0.00 4 6 -0.02 -0.02 -0.04 -0.01 0.05 0.05 -0.02 0.04 -0.04 5 6 -0.04 -0.04 0.04 0.07 0.04 -0.05 0.01 -0.01 0.00 6 6 0.04 0.00 0.00 0.03 -0.05 -0.03 -0.04 0.00 0.10 7 6 -0.06 -0.02 0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.02 8 6 0.03 -0.05 0.06 -0.01 0.02 -0.02 0.04 0.08 0.06 9 6 0.01 0.04 0.00 -0.06 0.02 -0.02 0.01 0.01 -0.01 10 6 0.09 0.04 -0.08 0.07 -0.04 0.02 -0.03 -0.08 -0.02 11 6 0.01 0.18 -0.01 0.02 0.05 -0.02 0.05 -0.11 0.06 12 6 -0.11 0.00 -0.02 -0.11 0.05 -0.02 -0.08 0.08 -0.02 13 6 0.02 -0.09 0.05 0.02 -0.02 0.06 0.01 0.07 0.03 14 6 0.07 0.05 0.00 0.09 0.00 -0.02 0.12 -0.09 0.01 15 6 -0.04 -0.08 0.01 -0.05 -0.04 -0.01 0.00 0.00 -0.08 16 6 -0.03 -0.05 0.02 -0.02 -0.01 0.00 -0.05 0.05 0.03 17 6 -0.01 -0.04 0.01 0.03 0.05 0.01 0.01 0.00 0.02 18 6 0.05 0.04 0.02 -0.06 -0.05 -0.03 0.01 -0.01 0.01 19 8 -0.01 0.00 0.01 -0.01 0.01 0.03 0.02 -0.01 -0.01 20 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 22 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 23 16 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 1 -0.02 0.00 -0.02 0.11 -0.11 0.20 -0.07 0.15 0.05 25 1 -0.07 0.02 -0.11 0.00 0.02 0.26 0.06 -0.01 -0.04 26 1 0.04 -0.03 0.11 0.00 -0.05 -0.13 -0.02 0.01 0.10 27 1 -0.02 -0.01 0.03 -0.02 0.06 -0.07 0.09 -0.20 -0.05 28 1 0.04 -0.06 -0.19 -0.08 0.25 0.36 0.01 0.00 -0.14 29 1 0.02 -0.02 0.00 0.11 -0.11 0.06 -0.10 0.22 -0.15 30 1 0.04 0.02 0.01 -0.08 0.03 0.02 0.11 -0.26 -0.04 31 1 -0.13 0.17 -0.13 -0.07 -0.18 0.05 -0.10 0.09 -0.15 32 1 0.14 -0.19 -0.03 -0.10 -0.04 0.01 0.19 -0.16 -0.07 33 1 -0.09 0.03 -0.09 0.01 0.02 0.00 -0.10 0.20 -0.14 34 1 0.08 0.15 -0.14 0.07 0.00 0.00 -0.01 0.06 -0.11 35 1 -0.09 0.12 -0.11 0.01 0.05 -0.07 0.08 0.04 -0.05 36 1 -0.13 -0.02 -0.04 -0.18 0.04 -0.14 -0.18 0.06 -0.17 37 1 0.03 0.09 -0.07 0.00 -0.01 0.06 -0.13 -0.05 0.16 38 1 0.25 -0.14 0.26 0.12 -0.09 0.06 -0.08 0.03 -0.18 39 1 0.02 0.11 -0.03 0.01 0.06 -0.03 -0.09 0.07 -0.04 40 1 0.16 -0.01 -0.16 0.18 -0.05 -0.17 0.12 -0.26 -0.18 41 1 0.15 -0.02 -0.16 0.04 0.02 -0.01 -0.13 0.08 0.21 42 1 -0.15 0.25 0.23 -0.04 0.07 0.08 0.05 -0.06 0.03 43 1 0.09 0.03 -0.13 0.05 -0.01 -0.06 0.02 -0.05 0.02 44 1 0.04 0.03 -0.06 -0.02 -0.14 -0.06 0.01 -0.02 -0.05 45 1 -0.03 0.13 0.09 -0.05 -0.11 -0.07 -0.04 0.05 0.04 46 1 0.07 -0.08 -0.17 -0.17 0.18 0.24 -0.02 0.02 -0.01 47 1 0.05 0.09 -0.04 -0.06 -0.12 0.05 -0.04 0.00 -0.03 48 1 -0.06 -0.04 -0.03 0.09 0.05 0.03 -0.07 -0.03 -0.01 49 1 0.10 0.12 -0.04 -0.14 -0.16 0.04 0.06 0.08 -0.01 50 1 0.03 -0.04 -0.02 -0.02 0.03 0.01 -0.05 0.05 0.00 51 1 0.00 0.06 -0.01 0.00 -0.04 0.01 0.00 -0.05 0.02 52 1 0.01 0.00 0.01 0.01 -0.01 -0.02 0.07 0.02 -0.01 53 1 0.00 -0.02 -0.02 -0.02 0.02 0.02 -0.05 0.06 0.03 58 59 60 A A A Frequencies -- 951.6854 963.6859 968.8178 Red. masses -- 2.3332 1.8968 1.8008 Frc consts -- 1.2451 1.0378 0.9959 IR Inten -- 4.0725 3.3944 11.4804 Dip. str. -- 17.0718 14.0518 47.2742 Rot. str. -- 18.0767 4.7930 -26.9349 E-M angle -- 30.8475 80.3493 112.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.03 -0.02 0.05 0.02 -0.05 0.02 -0.02 2 6 -0.09 0.14 -0.08 0.03 0.00 -0.05 0.02 0.01 -0.03 3 6 0.03 -0.08 0.09 -0.01 -0.01 0.01 0.02 -0.03 -0.01 4 6 -0.02 -0.11 0.02 0.02 -0.06 0.05 0.00 -0.01 0.05 5 6 0.06 0.07 -0.04 -0.05 0.01 0.03 -0.03 0.05 0.06 6 6 0.01 0.11 0.03 0.05 0.03 -0.08 0.06 0.01 -0.06 7 6 0.02 0.03 -0.02 0.01 -0.07 0.04 -0.03 0.00 -0.01 8 6 -0.02 0.00 0.00 -0.02 0.03 -0.05 0.04 -0.03 0.05 9 6 0.06 -0.03 0.04 -0.03 -0.03 0.02 -0.06 -0.03 0.00 10 6 -0.02 -0.01 0.01 -0.05 0.00 0.06 0.03 0.02 -0.07 11 6 0.01 0.03 -0.02 0.05 -0.06 -0.03 -0.01 -0.02 0.06 12 6 -0.01 0.00 -0.02 -0.05 0.05 -0.01 0.00 -0.02 0.01 13 6 0.00 -0.03 0.03 0.00 0.01 0.05 0.01 0.05 -0.03 14 6 0.01 0.02 -0.01 0.06 -0.01 -0.05 0.01 -0.04 0.04 15 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 16 6 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 0.03 0.01 17 6 0.05 0.06 -0.03 -0.02 -0.03 -0.04 0.06 -0.04 -0.06 18 6 -0.06 -0.03 -0.01 0.00 0.02 0.02 -0.05 0.03 0.05 19 8 0.01 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.02 0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 21 6 0.01 0.00 0.00 0.02 0.02 -0.05 -0.03 -0.02 0.03 22 6 -0.01 0.00 0.00 -0.02 -0.03 0.05 0.02 0.03 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 -0.10 -0.06 -0.17 0.04 -0.10 -0.03 0.04 -0.09 0.07 25 1 -0.24 0.18 -0.09 -0.09 0.02 -0.07 -0.09 0.03 -0.03 26 1 0.18 -0.20 0.00 0.04 -0.05 0.00 0.06 -0.10 0.05 27 1 0.06 0.01 0.15 -0.11 0.14 -0.01 -0.08 0.02 -0.07 28 1 -0.05 -0.25 -0.01 0.02 -0.07 0.04 -0.01 0.02 0.09 29 1 -0.05 0.15 -0.04 0.14 -0.12 0.11 0.19 -0.09 0.10 30 1 0.11 0.00 -0.03 -0.05 0.22 0.02 -0.04 0.16 0.02 31 1 -0.03 -0.15 0.07 0.16 0.46 -0.21 -0.06 0.05 -0.05 32 1 -0.06 0.02 0.02 -0.05 0.16 0.00 0.13 -0.16 -0.03 33 1 -0.04 -0.03 0.02 0.10 -0.02 0.06 -0.05 0.06 -0.08 34 1 -0.05 -0.04 0.04 -0.04 -0.05 0.09 0.05 0.11 -0.12 35 1 -0.05 0.03 -0.02 0.06 -0.02 0.00 -0.02 -0.01 0.01 36 1 0.01 0.07 -0.02 -0.13 0.15 -0.21 0.03 -0.09 0.09 37 1 0.02 0.03 -0.02 0.04 -0.06 0.07 -0.13 0.00 0.06 38 1 0.05 -0.03 0.10 0.02 -0.02 0.00 -0.07 0.04 -0.15 39 1 0.02 -0.01 0.01 0.08 -0.05 -0.03 -0.11 0.03 0.02 40 1 0.06 0.05 -0.04 0.12 0.03 -0.06 -0.04 -0.14 -0.01 41 1 0.01 0.06 0.07 -0.02 -0.02 0.02 -0.08 -0.02 0.03 42 1 0.02 0.02 0.07 0.01 -0.02 0.00 0.04 -0.11 -0.13 43 1 0.10 -0.07 -0.09 -0.01 -0.02 0.01 -0.12 0.05 0.12 44 1 -0.05 -0.18 0.00 0.00 0.08 0.08 0.03 -0.19 -0.15 45 1 0.01 -0.29 -0.20 0.08 -0.05 -0.05 -0.02 -0.13 -0.11 46 1 -0.19 0.19 0.35 0.10 -0.11 -0.09 -0.08 0.04 0.06 47 1 0.06 0.00 0.00 0.11 0.10 -0.02 0.33 0.24 -0.05 48 1 0.00 -0.09 -0.02 -0.02 -0.06 -0.02 -0.05 -0.24 -0.07 49 1 -0.11 -0.18 -0.03 0.01 -0.02 -0.04 -0.10 -0.23 -0.11 50 1 -0.01 0.03 0.01 -0.15 0.20 0.04 0.10 -0.14 -0.04 51 1 0.01 -0.03 0.01 0.00 -0.21 0.05 -0.01 0.15 -0.04 52 1 0.01 -0.01 -0.02 0.16 0.00 -0.11 -0.10 0.02 0.10 53 1 -0.02 0.01 0.01 -0.17 0.15 0.08 0.12 -0.09 -0.04 61 62 63 A A A Frequencies -- 974.9551 980.5696 992.7630 Red. masses -- 1.6813 1.6331 2.1618 Frc consts -- 0.9416 0.9252 1.2553 IR Inten -- 2.8404 4.6224 3.7631 Dip. str. -- 11.6226 18.8060 15.1221 Rot. str. -- 6.4829 14.9124 9.0805 E-M angle -- 78.6664 65.2868 46.3931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 2 6 0.02 -0.09 0.00 -0.01 0.02 0.02 -0.01 0.01 0.01 3 6 0.00 0.05 0.00 0.02 -0.01 -0.02 0.01 -0.01 -0.02 4 6 -0.01 0.04 -0.07 0.00 0.03 0.01 0.00 0.02 0.01 5 6 0.00 0.04 0.07 -0.01 0.00 0.01 -0.02 0.01 0.01 6 6 -0.04 -0.04 0.05 0.00 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.01 0.01 0.02 0.00 0.04 -0.04 0.03 0.00 -0.03 8 6 0.00 0.02 -0.05 0.03 -0.02 0.07 0.01 0.03 0.04 9 6 0.04 0.05 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 10 6 0.01 -0.02 0.05 -0.06 0.02 -0.06 -0.10 -0.03 0.00 11 6 -0.01 0.01 -0.03 0.00 0.03 0.02 0.04 -0.04 -0.01 12 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.02 0.03 0.00 13 6 0.01 -0.02 0.00 -0.01 -0.02 -0.03 -0.03 -0.04 0.02 14 6 -0.01 0.01 -0.01 -0.03 0.02 0.02 0.01 0.04 -0.03 15 6 -0.02 -0.01 0.01 0.02 0.01 0.03 0.01 0.00 0.04 16 6 -0.02 -0.02 -0.01 0.04 0.00 0.02 0.03 -0.02 0.01 17 6 0.06 -0.03 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 18 6 -0.04 0.01 0.08 -0.01 0.01 0.00 -0.01 0.02 0.01 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 21 6 0.01 0.01 -0.02 0.03 0.05 -0.09 0.12 0.06 0.14 22 6 -0.01 -0.01 0.01 -0.01 -0.07 0.09 -0.11 -0.07 -0.14 23 16 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.01 24 1 0.01 0.05 -0.01 0.00 0.01 0.05 0.00 0.01 0.03 25 1 0.14 -0.12 -0.05 0.00 0.01 0.03 0.01 0.01 0.03 26 1 -0.12 0.15 0.06 0.02 -0.03 0.02 0.00 -0.01 0.01 27 1 -0.04 -0.04 -0.07 0.03 -0.06 -0.03 0.02 -0.06 -0.03 28 1 0.04 0.02 -0.21 -0.01 0.05 0.05 0.00 0.04 0.02 29 1 -0.15 0.05 -0.09 0.04 0.00 0.01 0.02 0.00 0.01 30 1 0.05 -0.15 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 31 1 0.08 -0.13 0.15 -0.10 -0.20 0.06 -0.03 -0.05 -0.02 32 1 -0.09 0.14 0.02 0.15 -0.18 -0.03 0.09 -0.09 -0.03 33 1 0.08 -0.06 0.08 -0.07 0.09 -0.11 -0.04 0.12 -0.08 34 1 -0.01 -0.07 0.08 -0.03 0.06 -0.09 -0.08 -0.03 -0.01 35 1 0.01 -0.01 0.00 0.02 0.02 0.00 0.05 0.04 -0.02 36 1 -0.01 0.01 -0.02 0.04 -0.05 0.05 -0.01 0.11 -0.10 37 1 0.06 -0.01 -0.02 0.04 0.03 -0.08 0.09 0.04 -0.08 38 1 0.03 -0.02 0.03 0.03 0.00 0.06 0.01 0.00 0.15 39 1 0.03 -0.01 -0.01 0.02 0.03 -0.01 0.13 0.01 -0.06 40 1 0.01 0.05 0.00 -0.10 0.02 0.08 0.02 0.08 0.00 41 1 0.05 0.04 0.02 0.04 -0.09 -0.16 0.06 -0.08 -0.15 42 1 -0.02 0.07 0.10 -0.04 -0.01 -0.10 -0.05 0.02 -0.05 43 1 0.11 -0.05 -0.11 -0.12 0.11 0.11 -0.08 0.08 0.06 44 1 0.02 -0.24 -0.18 0.01 -0.05 -0.06 0.01 0.00 -0.01 45 1 -0.05 -0.13 -0.10 -0.03 0.02 0.01 0.01 0.01 0.00 46 1 -0.13 0.10 0.11 -0.02 0.02 -0.01 0.02 -0.03 -0.04 47 1 0.30 0.28 -0.12 0.07 0.03 0.01 0.09 0.06 0.00 48 1 -0.22 -0.36 -0.11 0.04 -0.01 0.00 0.02 -0.03 -0.01 49 1 -0.01 -0.11 -0.15 -0.05 -0.08 0.00 -0.04 -0.08 -0.02 50 1 -0.05 0.07 0.02 -0.28 0.33 0.04 0.20 -0.01 0.10 51 1 0.00 -0.07 0.02 -0.01 -0.33 0.07 0.44 0.11 0.29 52 1 0.05 -0.01 -0.05 0.36 0.06 -0.15 -0.24 -0.32 -0.32 53 1 -0.06 0.05 0.02 -0.32 0.26 0.10 -0.02 -0.18 -0.16 64 65 66 A A A Frequencies -- 995.8037 1015.2257 1026.5258 Red. masses -- 2.1348 1.8857 1.7751 Frc consts -- 1.2473 1.1451 1.1021 IR Inten -- 3.4648 4.4054 20.5091 Dip. str. -- 13.8806 17.3112 79.7047 Rot. str. -- 0.9938 5.9377 -7.3233 E-M angle -- 86.4676 79.8325 99.9030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.01 0.00 0.01 0.02 -0.02 -0.02 2 6 0.01 -0.01 -0.02 -0.04 0.05 -0.08 0.05 0.03 0.06 3 6 -0.01 0.00 0.02 0.07 -0.10 0.02 -0.09 0.03 -0.02 4 6 -0.01 -0.03 -0.01 -0.03 0.11 0.02 0.08 -0.05 -0.02 5 6 0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.04 -0.01 0.01 6 6 0.01 0.01 0.00 -0.01 -0.06 0.02 -0.07 0.03 -0.02 7 6 -0.04 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.01 8 6 -0.01 -0.04 -0.05 0.01 0.04 -0.05 0.00 -0.01 0.02 9 6 0.00 0.01 0.01 -0.05 0.02 -0.04 0.11 -0.02 0.07 10 6 0.14 0.04 -0.01 0.04 -0.05 0.05 -0.01 0.01 -0.03 11 6 -0.03 0.05 0.04 -0.02 0.02 -0.02 0.00 -0.01 0.01 12 6 -0.03 -0.06 0.01 0.01 0.00 0.00 0.01 0.00 0.01 13 6 0.04 0.06 -0.04 0.00 -0.01 -0.01 -0.01 0.00 0.00 14 6 -0.02 -0.06 0.06 -0.02 0.01 0.01 0.01 -0.01 0.00 15 6 0.00 0.01 -0.06 -0.01 0.02 0.01 0.02 0.00 -0.02 16 6 -0.04 0.04 -0.02 0.01 -0.01 -0.02 -0.05 0.01 -0.01 17 6 0.00 0.02 0.01 0.04 -0.06 0.05 0.02 -0.05 0.04 18 6 0.01 -0.02 -0.01 -0.04 0.04 -0.05 -0.04 0.07 -0.03 19 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.11 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.08 -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.02 -0.03 -0.05 -0.02 -0.14 0.04 -0.09 -0.02 25 1 -0.02 0.00 -0.04 -0.08 0.05 -0.08 -0.03 0.06 0.23 26 1 0.01 0.00 -0.01 0.12 -0.14 0.00 -0.06 0.08 -0.16 27 1 -0.02 0.06 0.04 0.20 -0.23 0.05 -0.06 0.21 0.08 28 1 -0.01 -0.05 -0.02 -0.01 0.18 0.03 0.07 -0.12 -0.05 29 1 0.00 0.00 0.00 0.10 0.02 -0.01 -0.33 -0.09 -0.02 30 1 0.04 0.02 0.00 -0.04 -0.08 0.01 0.02 0.09 0.00 31 1 0.02 0.09 0.01 0.05 0.21 -0.06 -0.06 0.10 -0.11 32 1 -0.09 0.09 0.02 -0.03 0.17 0.00 0.06 -0.05 -0.02 33 1 0.04 -0.14 0.09 0.03 -0.09 0.10 -0.03 0.02 -0.03 34 1 0.09 0.05 0.00 0.01 -0.13 0.11 -0.01 0.03 -0.04 35 1 -0.06 -0.06 0.02 0.00 0.01 0.00 0.00 0.01 0.00 36 1 0.02 -0.20 0.17 0.01 -0.04 0.03 0.01 -0.01 0.01 37 1 -0.17 -0.04 0.11 0.03 0.00 -0.03 -0.02 0.02 -0.01 38 1 -0.01 0.00 -0.25 0.00 0.00 0.02 -0.04 0.03 0.01 39 1 -0.21 0.00 0.10 0.01 0.03 -0.02 -0.01 -0.01 0.00 40 1 -0.06 -0.15 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 41 1 -0.11 0.11 0.22 -0.01 -0.01 0.01 -0.03 0.11 0.16 42 1 0.08 -0.06 0.03 0.01 -0.01 -0.01 0.03 0.03 0.12 43 1 0.09 -0.11 -0.05 0.01 -0.01 -0.02 0.15 -0.13 -0.13 44 1 0.00 -0.01 0.00 0.10 -0.13 -0.32 0.06 -0.07 -0.19 45 1 -0.01 0.00 0.00 -0.18 0.28 0.20 -0.11 0.21 0.16 46 1 -0.03 0.04 0.05 -0.05 0.04 -0.19 -0.01 0.00 -0.16 47 1 -0.12 -0.08 0.00 0.09 -0.05 0.11 0.23 0.05 0.10 48 1 -0.02 0.05 0.02 0.27 0.15 0.05 0.27 0.09 0.02 49 1 0.05 0.10 0.02 -0.21 -0.28 0.07 -0.23 -0.34 0.03 50 1 -0.04 0.22 0.10 0.00 0.01 0.00 -0.01 0.01 0.00 51 1 0.28 -0.15 0.23 -0.02 -0.01 -0.01 0.01 -0.01 0.01 52 1 0.08 -0.17 -0.31 0.00 0.00 0.00 0.01 0.01 0.00 53 1 -0.23 0.04 -0.05 0.00 0.01 0.01 -0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1032.1424 1043.3948 1054.6018 Red. masses -- 2.3844 2.0104 1.9691 Frc consts -- 1.4966 1.2895 1.2903 IR Inten -- 1.7732 8.9183 8.6530 Dip. str. -- 6.8536 34.0989 32.7331 Rot. str. -- -4.3589 -18.2537 1.9701 E-M angle -- 100.7682 121.9765 88.3584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 0.13 -0.09 0.00 -0.03 0.02 -0.02 2 6 0.01 -0.01 -0.03 0.02 0.08 0.04 0.00 -0.02 0.02 3 6 -0.01 -0.01 0.02 -0.06 -0.03 -0.01 -0.02 0.03 0.00 4 6 -0.01 0.01 -0.03 0.05 0.04 -0.04 0.00 -0.07 -0.01 5 6 0.02 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.02 -0.02 6 6 0.00 -0.01 0.04 -0.01 0.00 0.05 0.03 0.03 0.02 7 6 0.01 0.05 0.00 0.05 -0.04 -0.01 -0.03 0.00 0.01 8 6 -0.04 -0.13 -0.01 -0.09 0.00 -0.01 0.07 0.05 0.00 9 6 0.00 0.03 -0.02 -0.07 -0.01 -0.05 -0.01 0.01 -0.01 10 6 -0.05 0.21 -0.01 0.05 0.01 0.01 -0.07 -0.08 0.04 11 6 0.07 -0.07 0.01 0.00 0.06 -0.01 0.09 0.10 -0.06 12 6 -0.06 -0.01 -0.02 -0.02 -0.03 -0.02 -0.06 -0.04 -0.05 13 6 0.02 0.07 0.05 0.03 0.01 0.02 0.09 -0.01 0.02 14 6 0.04 -0.05 -0.07 -0.03 -0.01 0.00 -0.08 0.01 0.00 15 6 0.02 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.04 0.00 16 6 0.03 -0.02 0.08 0.03 0.02 0.03 0.05 0.07 0.00 17 6 0.03 -0.01 0.04 -0.05 0.00 -0.04 0.03 0.00 0.03 18 6 -0.01 0.00 -0.03 -0.01 0.04 0.06 0.01 0.01 -0.02 19 8 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 22 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.00 -0.05 -0.10 -0.03 -0.08 -0.20 0.01 0.03 0.09 25 1 -0.03 0.00 -0.04 -0.07 0.12 0.26 0.03 -0.02 0.00 26 1 0.01 0.00 -0.04 -0.02 0.03 -0.19 -0.04 0.05 0.02 27 1 0.01 0.03 0.05 0.20 -0.09 0.14 -0.12 0.12 -0.03 28 1 0.03 0.02 -0.10 0.13 0.18 -0.12 0.03 -0.12 -0.13 29 1 -0.05 0.05 -0.05 -0.04 0.11 -0.06 0.02 0.06 -0.02 30 1 0.02 -0.09 0.00 0.00 -0.16 -0.02 0.02 -0.04 -0.01 31 1 0.15 -0.14 0.19 -0.03 0.15 -0.17 -0.09 0.02 -0.03 32 1 -0.13 0.02 0.07 -0.18 -0.01 0.03 0.15 0.04 -0.04 33 1 0.11 -0.10 0.03 -0.12 -0.04 0.03 0.05 0.05 -0.01 34 1 -0.10 0.27 -0.03 0.01 -0.01 0.04 -0.18 -0.11 0.10 35 1 -0.05 -0.17 0.09 -0.09 -0.03 0.00 -0.12 -0.09 0.01 36 1 -0.07 0.20 -0.14 0.03 -0.01 0.06 -0.01 0.08 -0.02 37 1 -0.07 -0.12 0.20 -0.06 -0.03 0.07 0.03 -0.13 0.13 38 1 0.01 -0.04 -0.22 0.09 -0.07 -0.08 0.37 -0.25 -0.13 39 1 -0.01 -0.18 0.06 -0.10 -0.07 0.09 -0.15 -0.14 0.16 40 1 0.07 0.04 -0.01 0.01 0.03 0.01 -0.16 0.08 0.16 41 1 0.10 -0.13 -0.25 -0.04 -0.08 -0.07 -0.17 -0.04 0.08 42 1 -0.14 0.10 -0.01 -0.02 -0.04 -0.11 0.13 -0.23 -0.27 43 1 -0.16 0.19 0.14 -0.16 0.11 0.16 -0.17 0.04 0.22 44 1 0.05 -0.12 -0.20 -0.05 0.18 0.22 0.03 -0.10 -0.13 45 1 -0.12 0.13 0.10 0.12 -0.07 -0.06 -0.09 0.06 0.05 46 1 -0.08 0.08 -0.02 0.13 -0.13 -0.04 -0.08 0.08 0.02 47 1 -0.02 -0.07 0.05 0.22 0.21 -0.06 -0.02 -0.04 0.02 48 1 0.11 0.09 0.03 -0.11 -0.20 -0.06 0.06 0.07 0.01 49 1 -0.07 -0.08 0.04 0.00 -0.07 -0.10 -0.01 -0.01 0.02 50 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 51 1 0.03 0.02 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 52 1 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.03 -0.01 0.00 53 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 70 71 72 A A A Frequencies -- 1065.8611 1080.5944 1092.9402 Red. masses -- 1.9972 2.1554 2.1021 Frc consts -- 1.3368 1.4828 1.4794 IR Inten -- 44.0308 16.2263 4.2564 Dip. str. -- 164.8024 59.9051 15.5365 Rot. str. -- 62.9315 -6.9056 -4.4157 E-M angle -- 68.4959 94.4672 95.4097 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.00 0.02 0.11 0.03 -0.02 2 6 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.10 -0.05 0.06 3 6 0.05 -0.03 0.00 -0.03 0.02 0.00 0.08 0.08 -0.05 4 6 -0.01 0.10 0.03 0.00 -0.07 -0.02 -0.08 -0.08 0.01 5 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.01 0.02 6 6 -0.06 -0.06 -0.06 0.05 0.04 0.05 0.04 0.00 -0.02 7 6 0.02 0.01 -0.01 0.03 -0.01 0.00 0.10 -0.03 0.00 8 6 -0.04 -0.03 0.02 -0.04 -0.03 0.00 -0.12 0.01 0.01 9 6 0.10 0.02 0.04 -0.11 -0.03 -0.06 0.01 0.02 0.01 10 6 -0.06 0.07 -0.03 0.01 0.06 -0.02 0.03 0.00 -0.01 11 6 0.10 0.01 -0.04 0.03 -0.08 -0.01 -0.01 0.02 0.01 12 6 -0.08 -0.01 0.02 -0.05 0.07 0.06 0.00 0.00 -0.03 13 6 0.07 0.00 -0.03 0.05 -0.05 -0.09 0.02 0.00 0.02 14 6 -0.05 -0.01 0.05 -0.01 0.01 0.13 -0.02 -0.01 -0.01 15 6 0.03 -0.01 0.03 -0.05 0.06 0.07 0.01 0.00 -0.03 16 6 -0.04 0.02 -0.05 0.02 -0.02 -0.06 -0.01 0.00 0.01 17 6 -0.03 -0.01 -0.04 0.02 0.00 0.02 -0.02 -0.01 0.00 18 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.05 0.05 -0.04 19 8 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.01 -0.02 -0.01 0.00 -0.05 -0.11 0.28 0.13 25 1 -0.01 0.00 -0.06 0.01 0.01 0.07 0.22 -0.14 -0.14 26 1 0.08 -0.09 0.05 -0.08 0.09 -0.04 -0.07 0.06 0.31 27 1 0.13 -0.19 -0.01 -0.07 0.10 0.00 -0.10 -0.16 -0.27 28 1 -0.10 0.17 0.27 0.09 -0.14 -0.26 -0.16 -0.27 0.06 29 1 -0.13 -0.19 0.04 0.21 0.20 -0.03 0.19 0.02 0.04 30 1 -0.08 0.11 0.03 0.04 -0.13 -0.03 0.06 0.07 0.01 31 1 0.01 -0.04 0.01 0.08 0.02 0.01 0.07 -0.05 0.00 32 1 0.00 -0.03 0.01 -0.12 -0.04 0.03 -0.19 -0.05 0.03 33 1 -0.05 0.00 -0.02 0.00 -0.02 0.00 -0.17 0.00 0.00 34 1 -0.05 0.04 -0.02 0.18 0.05 -0.08 0.02 -0.01 0.00 35 1 0.07 -0.08 0.01 0.24 0.12 -0.08 -0.07 0.02 -0.02 36 1 -0.16 0.03 -0.14 -0.22 -0.07 -0.17 0.04 0.00 0.05 37 1 0.16 -0.15 0.03 0.27 -0.07 -0.16 -0.04 -0.01 0.05 38 1 0.29 -0.17 -0.10 0.18 -0.05 0.07 0.02 -0.02 -0.03 39 1 -0.05 0.02 0.02 0.04 0.30 -0.13 -0.07 -0.08 0.07 40 1 -0.29 -0.12 0.22 -0.24 -0.25 0.12 0.04 0.05 -0.02 41 1 -0.05 0.13 0.22 0.01 0.01 0.02 0.02 -0.01 -0.03 42 1 0.10 -0.04 0.08 0.06 -0.05 -0.04 -0.04 0.05 0.04 43 1 0.18 -0.19 -0.14 0.07 -0.05 -0.08 -0.01 0.03 0.00 44 1 -0.03 0.11 0.14 0.02 -0.07 -0.09 -0.01 0.06 0.05 45 1 0.11 -0.06 -0.05 -0.07 0.04 0.04 0.03 0.01 0.01 46 1 0.10 -0.10 -0.04 -0.05 0.06 0.02 0.05 -0.06 -0.05 47 1 0.01 0.03 -0.02 0.02 0.00 0.02 0.14 -0.01 0.10 48 1 -0.06 -0.06 -0.01 0.06 0.04 0.01 0.23 0.08 0.01 49 1 0.01 0.00 -0.02 -0.03 -0.04 0.01 -0.21 -0.26 0.05 50 1 0.01 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 51 1 0.02 0.02 0.01 0.02 0.02 0.01 0.00 0.00 0.00 52 1 -0.03 -0.01 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 53 1 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 73 74 75 A A A Frequencies -- 1106.4308 1119.4023 1133.1606 Red. masses -- 2.5194 2.6767 1.1210 Frc consts -- 1.8171 1.9762 0.8481 IR Inten -- 2.9696 3.6689 4.4767 Dip. str. -- 10.7073 13.0755 15.7605 Rot. str. -- -20.6215 12.8836 -27.2601 E-M angle -- 135.6503 8.1628 118.9718 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.05 -0.05 0.05 0.08 0.00 0.00 0.00 2 6 -0.04 0.02 0.04 0.04 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 4 6 -0.02 -0.03 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 5 6 -0.01 -0.05 -0.02 0.02 0.07 0.03 0.00 0.01 0.00 6 6 0.03 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 7 6 -0.06 0.03 0.03 0.11 -0.06 -0.04 0.01 -0.01 0.00 8 6 0.05 -0.02 -0.03 -0.12 0.05 0.06 0.00 0.01 0.00 9 6 -0.05 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 0.00 10 6 -0.04 0.04 0.02 -0.03 -0.04 0.00 0.00 -0.01 -0.01 11 6 0.12 0.09 -0.08 0.06 0.10 -0.08 0.01 0.01 0.00 12 6 -0.01 -0.12 0.13 0.03 -0.06 0.11 -0.01 -0.01 -0.01 13 6 -0.11 0.09 -0.04 -0.10 0.00 -0.04 0.01 0.02 0.00 14 6 0.10 -0.03 -0.05 0.06 0.03 -0.01 0.00 -0.01 -0.01 15 6 0.00 -0.01 0.07 0.07 -0.11 -0.08 -0.04 0.03 0.04 16 6 -0.02 -0.01 -0.03 -0.03 0.06 0.02 0.02 -0.01 -0.01 17 6 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 18 6 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.01 22 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.01 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 24 1 -0.05 0.10 0.02 0.05 -0.08 -0.03 0.00 -0.01 0.00 25 1 0.06 -0.01 0.09 -0.05 -0.01 -0.11 0.00 0.00 -0.01 26 1 -0.06 0.07 0.07 0.04 -0.05 -0.07 0.01 -0.01 -0.01 27 1 0.05 -0.13 -0.06 -0.10 0.17 0.03 -0.01 0.01 0.00 28 1 0.01 -0.06 -0.06 0.04 0.04 -0.09 0.00 0.00 0.00 29 1 0.20 0.07 0.02 -0.03 0.02 -0.02 -0.03 0.00 -0.01 30 1 -0.08 -0.05 -0.01 0.05 -0.03 0.00 0.00 0.00 0.00 31 1 -0.24 0.00 -0.04 0.36 0.01 0.04 0.02 0.01 0.00 32 1 0.16 0.13 -0.03 -0.34 -0.23 0.08 -0.03 -0.02 0.01 33 1 0.00 -0.13 0.07 -0.03 0.25 -0.13 -0.02 0.01 -0.01 34 1 -0.14 -0.13 0.16 0.03 0.12 -0.12 0.04 -0.04 -0.01 35 1 0.15 -0.38 0.25 0.15 -0.03 0.04 -0.02 -0.05 0.02 36 1 -0.09 -0.16 0.00 -0.04 -0.20 0.06 0.00 -0.02 0.02 37 1 -0.13 0.06 -0.01 -0.19 0.19 -0.13 0.00 -0.03 0.04 38 1 -0.21 0.15 -0.06 0.05 -0.01 0.14 -0.04 0.02 -0.04 39 1 0.25 0.08 -0.21 0.02 0.08 -0.05 0.02 -0.02 -0.01 40 1 -0.01 -0.09 0.00 -0.10 -0.10 0.03 0.05 0.03 -0.03 41 1 0.00 0.06 0.09 -0.14 0.06 0.17 0.01 -0.02 -0.04 42 1 0.04 -0.01 0.05 0.04 -0.06 -0.01 0.01 -0.03 -0.04 43 1 0.09 -0.10 -0.09 -0.05 -0.02 0.09 0.00 0.00 -0.01 44 1 -0.02 0.03 0.06 0.03 -0.05 -0.12 0.00 0.00 -0.01 45 1 0.00 -0.03 -0.01 -0.01 0.05 0.03 0.00 0.00 0.00 46 1 -0.01 0.02 0.05 0.01 -0.02 -0.08 0.00 0.00 -0.01 47 1 0.11 0.08 0.00 -0.13 -0.10 0.01 -0.01 -0.01 0.00 48 1 0.03 -0.04 -0.02 -0.01 0.07 0.02 0.00 0.00 0.00 49 1 -0.03 -0.06 -0.03 0.01 0.05 0.05 0.00 0.00 0.00 50 1 0.03 -0.03 0.01 -0.04 0.00 -0.03 -0.46 0.14 -0.28 51 1 0.00 0.01 0.00 0.01 0.01 0.00 0.34 -0.05 0.21 52 1 -0.01 -0.02 -0.03 0.00 0.01 0.00 0.03 0.27 0.32 53 1 0.02 0.01 0.02 0.02 -0.03 -0.03 0.04 -0.35 -0.44 76 77 78 A A A Frequencies -- 1139.6109 1157.9037 1167.9684 Red. masses -- 2.6346 1.9288 1.8560 Frc consts -- 2.0159 1.5236 1.4917 IR Inten -- 12.0273 4.1975 0.8867 Dip. str. -- 42.1037 14.4620 3.0288 Rot. str. -- 7.3402 27.7155 6.8274 E-M angle -- 80.8491 41.2815 65.9487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.01 0.02 0.02 -0.02 0.02 2 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 3 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 -0.03 4 6 -0.02 -0.01 0.01 0.01 0.00 0.03 -0.02 0.01 0.05 5 6 -0.02 -0.06 -0.03 -0.01 0.07 -0.01 -0.04 0.04 -0.04 6 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 7 6 -0.05 0.03 0.03 0.03 -0.01 -0.02 0.05 -0.01 -0.01 8 6 0.04 -0.04 -0.04 -0.01 0.03 0.04 -0.05 0.00 0.02 9 6 -0.07 0.01 -0.02 -0.05 -0.03 -0.01 0.01 0.00 0.00 10 6 -0.02 0.05 0.04 -0.01 -0.03 0.00 0.02 0.03 -0.06 11 6 -0.08 -0.06 -0.01 0.01 0.05 0.00 -0.03 -0.01 0.06 12 6 0.06 0.05 -0.01 -0.03 -0.03 -0.05 0.01 0.00 -0.05 13 6 -0.03 -0.07 0.01 0.03 0.02 0.02 0.00 0.02 0.05 14 6 0.00 0.06 0.01 -0.05 -0.04 0.02 0.01 0.02 -0.06 15 6 0.19 -0.15 -0.13 0.13 0.13 -0.07 -0.01 -0.06 0.13 16 6 -0.08 0.06 0.03 -0.07 -0.08 0.03 -0.01 0.04 -0.06 17 6 0.01 0.03 0.01 0.01 -0.02 0.01 0.03 -0.02 0.02 18 6 0.01 0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.02 19 8 -0.01 0.03 0.05 0.00 0.02 0.02 -0.01 0.00 0.00 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.03 0.02 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.03 23 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.03 -0.05 0.02 -0.03 0.04 -0.02 0.01 -0.02 25 1 0.03 0.01 0.08 -0.01 0.02 0.07 0.03 0.01 0.09 26 1 -0.06 0.07 0.04 -0.04 0.03 -0.06 -0.04 0.03 -0.01 27 1 0.07 -0.13 -0.02 -0.09 0.14 -0.01 -0.06 0.05 -0.06 28 1 0.02 0.02 -0.05 0.10 -0.10 -0.23 0.15 0.02 -0.33 29 1 0.21 0.02 0.04 0.22 0.08 0.02 0.19 0.02 0.04 30 1 -0.11 -0.04 -0.02 -0.04 -0.01 -0.01 -0.37 -0.10 -0.02 31 1 -0.10 0.00 0.02 -0.01 -0.06 -0.01 0.04 -0.02 -0.01 32 1 0.11 0.14 -0.02 0.08 -0.04 -0.02 0.01 0.00 -0.01 33 1 0.12 -0.09 0.05 -0.10 0.05 -0.02 -0.14 -0.01 -0.01 34 1 -0.09 0.11 0.03 -0.16 -0.19 0.15 0.10 -0.08 -0.03 35 1 0.02 0.15 -0.06 -0.11 -0.23 0.12 -0.11 -0.02 0.01 36 1 0.05 0.19 -0.11 0.03 0.07 0.00 0.08 0.14 0.00 37 1 0.06 0.06 -0.11 0.21 -0.20 0.10 0.00 -0.02 0.08 38 1 0.18 -0.12 0.20 -0.11 0.05 -0.09 -0.01 -0.01 -0.03 39 1 0.00 0.05 0.01 0.09 -0.01 -0.07 0.13 -0.07 -0.04 40 1 -0.24 -0.07 0.15 -0.12 -0.02 0.12 0.01 0.10 0.03 41 1 -0.12 0.15 0.27 0.22 0.06 -0.10 -0.11 0.09 0.20 42 1 0.01 0.04 0.15 -0.18 0.29 0.32 0.17 -0.16 -0.06 43 1 0.01 -0.06 0.02 0.13 0.05 -0.22 0.08 -0.18 -0.04 44 1 -0.02 -0.02 0.02 0.03 -0.02 -0.09 0.04 -0.08 -0.14 45 1 -0.03 -0.03 -0.02 -0.03 0.03 0.03 -0.08 0.06 0.05 46 1 -0.04 0.05 0.08 0.00 -0.01 -0.07 -0.05 0.05 -0.04 47 1 0.06 0.05 -0.01 -0.09 -0.04 -0.03 -0.08 0.00 -0.05 48 1 0.01 -0.02 -0.01 -0.08 0.00 0.01 -0.10 -0.01 0.00 49 1 0.01 -0.01 -0.03 0.06 0.09 0.00 0.09 0.11 -0.02 50 1 -0.23 0.09 -0.13 -0.01 0.00 -0.01 0.10 0.05 0.09 51 1 0.09 -0.02 0.06 0.03 0.00 0.02 -0.26 0.06 -0.16 52 1 0.01 0.14 0.17 0.00 0.00 0.00 0.02 0.19 0.23 53 1 0.00 -0.18 -0.23 0.01 -0.01 0.00 -0.09 0.03 0.01 79 80 81 A A A Frequencies -- 1174.7058 1177.3839 1193.6480 Red. masses -- 1.4810 1.6877 1.7488 Frc consts -- 1.2041 1.3784 1.4681 IR Inten -- 1.8333 0.3737 13.3229 Dip. str. -- 6.2261 1.2661 44.5276 Rot. str. -- 9.7512 -4.8373 -33.2854 E-M angle -- 37.4830 142.8427 112.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.06 -0.02 -0.04 0.02 -0.06 0.01 2 6 0.00 -0.01 0.01 -0.04 0.00 0.04 -0.02 0.02 -0.01 3 6 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.04 4 6 0.02 -0.01 -0.03 0.02 -0.02 0.00 -0.03 0.02 0.08 5 6 0.04 0.02 0.03 0.07 0.15 0.00 0.00 0.10 -0.04 6 6 0.00 0.01 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.04 7 6 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.02 0.02 0.01 8 6 0.02 0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.02 9 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.08 0.01 0.05 10 6 0.00 -0.01 0.02 0.02 0.04 0.00 -0.01 0.00 0.04 11 6 0.03 -0.01 -0.02 -0.03 -0.02 0.00 0.03 -0.02 -0.06 12 6 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 0.07 13 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.05 14 6 0.00 0.00 0.03 0.01 0.01 0.00 0.00 -0.02 0.02 15 6 0.00 0.02 -0.04 0.00 -0.04 0.01 -0.04 0.03 -0.06 16 6 0.01 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.01 0.03 17 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 0.00 -0.04 0.02 18 6 -0.02 0.00 -0.01 -0.03 -0.04 0.02 0.00 -0.03 0.02 19 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 20 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.10 0.06 0.04 -0.03 -0.02 -0.01 0.02 0.01 0.01 22 6 -0.07 -0.08 -0.05 0.02 0.03 0.02 -0.01 0.00 0.00 23 16 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.01 0.10 0.02 0.08 0.32 -0.04 0.01 -0.10 25 1 -0.03 -0.01 -0.15 -0.03 -0.03 -0.33 0.09 0.03 0.39 26 1 0.07 -0.09 0.00 0.20 -0.28 0.00 -0.14 0.17 0.02 27 1 -0.03 0.06 0.03 -0.20 0.28 -0.02 -0.05 0.00 -0.10 28 1 -0.05 0.02 0.14 0.10 0.09 -0.08 0.01 -0.29 -0.25 29 1 -0.12 0.00 -0.03 -0.13 0.00 -0.03 0.15 -0.02 0.04 30 1 0.19 0.03 0.01 -0.01 -0.06 0.00 -0.09 0.08 0.02 31 1 -0.06 -0.02 0.00 -0.21 -0.11 0.00 -0.08 -0.01 -0.01 32 1 0.02 0.01 -0.01 0.14 0.12 -0.05 0.02 0.06 0.00 33 1 0.02 -0.02 0.02 -0.08 -0.13 0.07 0.05 -0.04 0.03 34 1 -0.08 0.01 0.04 -0.03 -0.06 0.08 -0.03 0.08 0.00 35 1 0.04 -0.05 0.03 0.01 0.03 -0.01 0.13 0.20 -0.12 36 1 -0.04 0.02 -0.05 0.00 0.03 -0.02 -0.09 -0.17 0.02 37 1 0.05 -0.02 -0.03 0.00 0.02 -0.02 -0.23 0.16 -0.07 38 1 0.01 0.00 0.00 0.02 -0.01 0.03 0.12 -0.05 0.03 39 1 0.00 0.06 -0.03 0.01 0.02 -0.01 -0.26 -0.06 0.17 40 1 -0.04 -0.06 0.01 0.00 0.00 0.00 0.11 -0.02 -0.11 41 1 0.03 -0.03 -0.06 -0.05 0.02 0.06 0.04 -0.08 -0.13 42 1 -0.05 0.05 0.01 0.04 -0.05 -0.03 -0.07 0.04 -0.03 43 1 -0.03 0.05 0.02 -0.01 -0.03 0.03 -0.07 0.10 0.06 44 1 -0.01 0.07 0.06 0.04 0.14 -0.03 0.05 0.04 -0.09 45 1 0.06 0.01 0.00 0.05 0.16 0.12 -0.02 0.09 0.07 46 1 0.07 -0.07 -0.05 0.13 -0.16 -0.27 0.02 -0.04 -0.15 47 1 0.02 -0.01 0.02 -0.05 -0.01 -0.04 -0.07 0.01 -0.06 48 1 0.02 -0.01 0.00 -0.11 -0.10 -0.02 -0.14 -0.06 -0.01 49 1 -0.05 -0.06 0.01 -0.01 -0.02 -0.03 0.07 0.07 -0.04 50 1 0.06 0.12 0.10 -0.04 -0.03 -0.04 -0.03 0.02 -0.01 51 1 -0.48 0.12 -0.30 0.15 -0.04 0.09 -0.08 0.02 -0.05 52 1 0.00 0.38 0.45 0.00 -0.12 -0.13 -0.01 0.04 0.05 53 1 -0.14 -0.05 -0.09 0.05 0.00 0.01 -0.01 -0.04 -0.04 82 83 84 A A A Frequencies -- 1200.8440 1222.5632 1229.2585 Red. masses -- 1.6742 1.7105 1.4263 Frc consts -- 1.4225 1.5063 1.2699 IR Inten -- 1.3088 1.5633 4.1304 Dip. str. -- 4.3480 5.1013 13.4045 Rot. str. -- 8.1835 -5.6839 -0.8457 E-M angle -- 49.2923 117.7979 91.3062 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.03 0.02 -0.01 -0.01 0.03 -0.02 0.00 2 6 -0.04 -0.01 0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.03 0.00 -0.01 4 6 0.02 0.00 0.04 -0.02 0.07 0.03 -0.01 0.01 0.05 5 6 -0.10 -0.10 -0.08 -0.03 -0.03 0.19 -0.04 0.00 -0.03 6 6 0.00 0.03 -0.03 -0.02 -0.02 0.00 -0.01 0.00 -0.02 7 6 0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 8 6 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 9 6 0.02 -0.03 0.03 0.00 0.01 -0.01 0.04 0.00 0.02 10 6 -0.01 0.00 0.02 0.01 0.03 0.00 0.03 -0.02 0.02 11 6 0.02 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.02 0.02 12 6 -0.01 0.01 0.04 0.00 0.01 0.01 -0.02 0.00 -0.04 13 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 14 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.05 0.06 15 6 0.00 0.05 -0.05 -0.01 -0.01 0.00 -0.06 -0.06 -0.07 16 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.03 0.03 0.02 17 6 0.05 0.03 0.03 0.02 0.03 -0.08 0.01 0.00 0.01 18 6 0.03 0.02 0.02 0.01 0.00 -0.08 0.01 0.00 0.01 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.08 0.17 0.04 0.00 0.19 -0.05 0.05 -0.03 25 1 -0.02 -0.05 -0.36 0.06 0.00 0.18 0.09 -0.02 0.18 26 1 0.21 -0.28 0.03 0.07 -0.10 -0.04 0.06 -0.08 0.06 27 1 -0.10 0.12 -0.01 -0.15 0.19 -0.04 -0.12 0.11 -0.08 28 1 0.20 0.40 -0.08 0.20 0.02 -0.48 0.06 0.03 -0.09 29 1 -0.16 -0.10 0.03 -0.07 -0.02 -0.03 -0.15 -0.09 0.00 30 1 -0.29 -0.05 -0.03 0.16 0.09 0.03 0.09 0.10 0.02 31 1 0.06 -0.03 0.04 -0.13 0.00 -0.07 0.01 0.03 0.01 32 1 -0.02 0.01 0.00 0.13 0.06 -0.04 -0.15 -0.04 0.03 33 1 -0.08 -0.03 0.02 -0.14 -0.11 0.06 0.02 -0.02 0.01 34 1 -0.04 -0.06 0.07 -0.06 -0.07 0.09 -0.15 0.25 -0.08 35 1 0.07 0.11 -0.06 0.02 0.04 -0.02 -0.04 -0.33 0.20 36 1 -0.06 -0.12 0.02 -0.01 0.00 -0.02 0.00 0.05 -0.03 37 1 -0.13 0.08 -0.03 -0.05 0.04 -0.01 0.45 -0.23 -0.05 38 1 0.05 -0.02 0.01 0.04 -0.02 0.01 -0.30 0.18 0.02 39 1 -0.15 -0.04 0.10 -0.04 -0.01 0.03 0.14 0.22 -0.13 40 1 0.07 -0.01 -0.06 0.02 0.00 -0.02 -0.03 -0.07 -0.02 41 1 0.06 -0.03 -0.09 0.00 0.00 0.00 -0.07 -0.05 -0.01 42 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.00 -0.05 -0.12 43 1 0.00 0.05 -0.02 -0.01 -0.01 0.02 -0.09 0.05 0.12 44 1 0.01 -0.12 -0.07 -0.06 -0.10 0.10 0.01 -0.03 -0.04 45 1 -0.13 0.00 0.00 0.08 -0.26 -0.21 -0.04 0.02 0.01 46 1 -0.15 0.16 0.13 0.01 0.00 0.19 -0.04 0.04 0.00 47 1 0.03 0.08 -0.04 -0.11 -0.20 0.12 -0.01 0.02 -0.03 48 1 -0.02 -0.01 -0.01 0.17 0.24 0.05 -0.04 -0.01 0.00 49 1 0.08 0.08 -0.05 -0.06 0.02 0.17 0.04 0.05 -0.02 50 1 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 51 1 -0.04 0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.02 52 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 53 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 85 86 87 A A A Frequencies -- 1250.9360 1254.0344 1266.6712 Red. masses -- 1.3117 1.3135 1.3943 Frc consts -- 1.2093 1.2171 1.3180 IR Inten -- 16.4783 6.3036 2.4592 Dip. str. -- 52.5515 20.0533 7.7452 Rot. str. -- 15.5798 -12.4753 -25.5794 E-M angle -- 72.2452 115.5423 129.5368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.02 -0.02 0.00 0.03 0.00 -0.01 2 6 -0.01 -0.02 -0.02 -0.06 -0.02 -0.02 0.01 0.02 0.03 3 6 0.05 0.02 0.01 0.04 0.01 0.01 -0.02 -0.04 -0.02 4 6 0.00 -0.03 -0.01 0.00 0.02 0.01 0.01 0.02 0.06 5 6 -0.05 0.01 -0.03 0.03 -0.03 -0.03 -0.06 0.00 -0.04 6 6 0.01 0.01 0.01 0.00 0.00 0.01 -0.03 -0.02 -0.01 7 6 0.05 -0.02 -0.04 -0.04 0.01 0.03 0.02 -0.01 0.01 8 6 -0.02 0.01 0.03 0.02 -0.01 -0.02 0.00 0.01 -0.01 9 6 -0.04 0.01 -0.03 -0.03 0.00 -0.02 0.02 0.02 0.00 10 6 0.04 0.05 -0.01 -0.03 -0.04 0.00 0.04 -0.02 0.00 11 6 -0.02 -0.02 -0.01 -0.01 0.02 0.02 -0.05 0.01 0.02 12 6 0.01 0.01 0.02 0.02 -0.02 0.00 0.05 -0.01 0.01 13 6 -0.01 0.00 -0.01 -0.01 0.03 0.03 -0.05 0.03 0.00 14 6 0.01 -0.01 0.00 0.01 -0.03 -0.04 0.04 -0.03 -0.02 15 6 -0.01 -0.01 0.00 0.02 0.05 0.03 -0.06 0.03 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 17 6 0.02 -0.01 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 18 6 0.02 -0.01 0.01 -0.01 0.01 0.01 0.02 0.00 0.01 19 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.08 0.02 -0.30 -0.08 0.09 -0.08 0.05 -0.03 0.18 25 1 0.09 -0.01 0.34 0.15 -0.03 0.37 -0.09 0.02 -0.30 26 1 0.04 -0.02 0.11 0.20 -0.23 0.10 -0.14 0.15 -0.09 27 1 -0.12 0.08 -0.08 -0.27 0.28 -0.09 0.09 -0.07 0.05 28 1 -0.09 0.14 0.31 0.06 0.13 -0.03 -0.03 -0.21 -0.02 29 1 -0.23 -0.07 -0.03 -0.13 -0.03 -0.02 0.02 0.01 -0.01 30 1 0.27 0.09 0.02 0.16 0.05 0.01 0.35 0.19 0.04 31 1 -0.05 -0.04 -0.08 0.06 0.07 0.04 -0.02 -0.01 0.00 32 1 0.24 0.11 -0.06 -0.21 -0.08 0.06 -0.09 -0.06 0.01 33 1 -0.36 -0.15 0.07 0.27 0.12 -0.07 -0.09 -0.07 0.05 34 1 -0.19 -0.24 0.24 0.27 0.10 -0.19 -0.04 0.06 -0.02 35 1 0.02 0.00 0.01 -0.02 0.07 -0.04 0.00 -0.11 0.10 36 1 -0.02 0.06 -0.06 0.05 0.11 -0.02 0.04 0.35 -0.20 37 1 -0.06 0.05 -0.02 -0.15 0.05 0.06 -0.12 0.07 0.00 38 1 0.10 -0.06 0.01 0.20 -0.13 -0.01 0.35 -0.21 0.01 39 1 -0.02 0.00 0.01 0.08 -0.04 -0.06 0.07 0.03 -0.09 40 1 0.00 -0.02 0.00 -0.15 -0.03 0.14 -0.24 -0.14 0.17 41 1 0.00 0.00 0.00 0.03 0.01 0.00 0.02 -0.04 -0.05 42 1 0.00 -0.01 -0.01 -0.02 0.04 0.05 -0.04 0.01 -0.03 43 1 0.01 -0.01 0.00 0.05 -0.01 -0.06 -0.01 0.04 0.00 44 1 0.02 -0.05 -0.07 -0.01 0.04 0.04 0.02 -0.03 -0.04 45 1 -0.06 0.03 0.03 0.01 0.03 0.02 -0.05 0.00 0.00 46 1 -0.04 0.04 -0.02 0.00 -0.01 0.01 -0.05 0.05 0.00 47 1 -0.02 0.02 -0.04 0.05 0.04 -0.01 -0.02 0.03 -0.04 48 1 -0.05 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 49 1 0.05 0.06 -0.02 0.00 -0.03 -0.04 0.05 0.06 -0.02 50 1 -0.03 0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 -0.01 51 1 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.02 -0.01 0.01 52 1 -0.01 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 -0.01 53 1 0.00 -0.01 -0.02 -0.01 0.02 0.02 0.00 0.01 0.00 88 89 90 A A A Frequencies -- 1276.4688 1281.5568 1286.3577 Red. masses -- 1.4979 1.3366 1.7745 Frc consts -- 1.4380 1.2934 1.7300 IR Inten -- 2.7880 2.9832 21.4816 Dip. str. -- 8.7134 9.2865 66.6210 Rot. str. -- 27.3145 8.4214 46.0583 E-M angle -- 25.8471 78.1982 7.5749 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.06 0.03 0.02 2 6 -0.02 0.02 0.00 0.01 0.00 0.02 -0.02 0.00 -0.07 3 6 0.00 -0.05 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.04 4 6 0.03 0.05 0.05 0.00 -0.02 0.01 0.01 0.08 -0.04 5 6 -0.02 -0.05 -0.08 -0.03 0.03 0.02 0.12 -0.11 -0.06 6 6 -0.05 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 8 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 9 6 -0.04 0.03 -0.05 -0.01 0.00 0.00 0.04 0.00 0.02 10 6 -0.03 0.02 0.00 -0.02 0.00 0.02 0.04 0.01 -0.01 11 6 0.04 -0.01 -0.02 0.00 0.00 -0.01 -0.03 0.00 0.00 12 6 -0.03 0.01 -0.01 0.00 0.01 0.01 0.02 0.01 0.01 13 6 0.03 -0.01 0.02 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 14 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 15 6 0.05 -0.04 0.04 0.01 0.00 -0.01 -0.03 -0.01 -0.02 16 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.00 0.01 0.02 0.01 -0.01 0.00 -0.04 0.02 0.01 18 6 0.00 0.01 0.03 0.01 -0.01 -0.01 -0.04 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.10 0.04 -0.03 -0.03 0.01 -0.01 22 6 0.00 0.00 0.00 0.02 -0.08 -0.07 0.01 -0.03 -0.03 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 0.00 0.23 -0.02 -0.01 -0.09 0.08 0.00 0.34 25 1 -0.02 0.01 -0.09 -0.01 0.00 -0.05 0.04 0.00 0.19 26 1 -0.06 0.06 -0.07 -0.02 0.02 0.02 0.04 -0.03 -0.07 27 1 -0.10 0.17 0.02 0.06 -0.08 -0.01 -0.19 0.28 0.04 28 1 -0.04 -0.22 0.02 0.01 0.05 0.03 -0.06 -0.18 -0.05 29 1 0.09 0.06 -0.03 -0.06 -0.03 0.00 0.25 0.10 0.02 30 1 0.60 0.25 0.06 0.06 0.03 0.00 -0.27 -0.12 -0.02 31 1 0.06 0.00 0.03 -0.04 -0.02 -0.01 0.13 0.01 0.02 32 1 0.08 0.05 -0.02 0.06 0.05 -0.02 0.10 -0.03 -0.04 33 1 0.04 0.03 -0.02 -0.01 -0.03 0.02 -0.17 -0.05 0.04 34 1 0.10 -0.07 0.01 0.15 -0.01 -0.04 -0.21 -0.10 0.15 35 1 -0.01 0.15 -0.12 0.03 -0.02 0.01 0.03 -0.13 0.11 36 1 -0.02 -0.28 0.18 -0.01 -0.02 0.00 -0.02 0.14 -0.12 37 1 0.04 -0.03 0.03 -0.01 0.02 -0.02 -0.01 0.03 -0.06 38 1 -0.22 0.13 -0.02 -0.01 0.01 0.01 0.08 -0.05 0.02 39 1 -0.01 -0.03 0.03 -0.04 -0.01 0.03 -0.09 0.00 0.06 40 1 0.16 0.13 -0.10 0.03 0.01 -0.03 0.01 -0.05 -0.04 41 1 -0.03 0.04 0.07 0.00 0.00 0.00 -0.01 -0.02 -0.01 42 1 0.05 -0.03 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.04 43 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.03 0.03 0.02 44 1 0.00 0.00 0.01 0.01 -0.04 -0.04 -0.03 0.12 0.13 45 1 -0.04 0.03 0.03 -0.02 -0.02 -0.01 0.05 0.06 0.04 46 1 -0.04 0.05 0.03 -0.01 0.01 -0.02 0.02 -0.02 0.06 47 1 0.06 0.08 -0.04 -0.04 -0.03 -0.01 0.16 0.10 0.02 48 1 -0.03 -0.07 -0.01 -0.02 0.04 0.01 0.07 -0.13 -0.03 49 1 0.03 0.01 -0.07 0.02 0.04 0.03 -0.05 -0.12 -0.09 50 1 0.01 0.00 0.01 0.35 -0.11 0.17 0.08 -0.03 0.04 51 1 -0.01 0.01 0.00 0.42 -0.09 0.30 0.15 -0.03 0.11 52 1 0.01 0.02 0.01 0.04 0.32 0.41 0.00 0.09 0.13 53 1 0.00 0.00 0.00 -0.02 0.28 0.31 0.00 0.11 0.12 91 92 93 A A A Frequencies -- 1312.0233 1317.3716 1325.6312 Red. masses -- 1.3033 1.2440 1.2161 Frc consts -- 1.3218 1.2720 1.2591 IR Inten -- 10.2342 5.3782 20.7921 Dip. str. -- 31.1185 16.2869 62.5724 Rot. str. -- 20.7966 19.1250 25.8245 E-M angle -- 73.1777 59.3447 61.5510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.01 2 6 -0.01 0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.01 3 6 0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.02 0.00 4 6 -0.07 -0.05 0.03 0.00 0.00 -0.02 -0.01 0.00 -0.01 5 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 6 6 0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.02 0.04 0.00 -0.02 0.00 -0.01 0.00 8 6 -0.01 0.00 0.01 -0.07 -0.02 -0.01 0.03 0.01 -0.01 9 6 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.01 -0.02 -0.02 -0.04 0.08 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 15 6 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 -0.08 22 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.09 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.15 -0.02 0.56 0.05 -0.01 0.18 -0.01 0.00 -0.02 25 1 0.04 0.03 0.20 0.02 0.01 0.09 -0.01 0.00 -0.03 26 1 -0.26 0.32 0.00 -0.02 0.02 -0.01 -0.06 0.08 -0.02 27 1 0.15 -0.18 0.05 0.02 -0.01 0.03 -0.05 0.06 -0.01 28 1 0.08 0.25 -0.07 -0.04 -0.02 0.06 0.00 0.03 0.01 29 1 -0.41 -0.21 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 30 1 0.02 0.01 -0.01 -0.10 -0.05 -0.01 -0.02 -0.01 0.00 31 1 0.14 0.04 0.07 0.09 -0.03 0.02 -0.09 -0.01 -0.04 32 1 -0.03 -0.07 0.00 0.47 0.33 -0.16 -0.15 -0.12 0.04 33 1 0.10 0.07 -0.01 -0.23 -0.17 0.09 -0.06 -0.05 0.03 34 1 -0.01 -0.16 0.08 0.30 0.36 -0.27 -0.08 -0.02 0.04 35 1 0.00 0.00 0.00 -0.03 0.10 -0.08 0.00 0.03 -0.02 36 1 0.00 -0.01 0.00 0.04 -0.09 0.11 0.00 -0.07 0.04 37 1 0.00 0.00 0.00 0.03 -0.05 0.07 0.00 0.00 0.01 38 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.16 0.07 -0.14 0.03 0.00 -0.02 40 1 0.01 0.00 -0.01 -0.15 -0.04 0.13 -0.03 -0.01 0.03 41 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 42 1 0.00 0.01 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 43 1 0.03 -0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 44 1 0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 45 1 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 47 1 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 48 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.06 0.00 0.04 0.56 -0.06 0.35 51 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.16 0.04 52 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.14 0.02 -0.04 53 1 0.00 0.00 0.00 -0.01 -0.08 -0.09 -0.09 -0.40 -0.48 94 95 96 A A A Frequencies -- 1328.0162 1333.4602 1345.9382 Red. masses -- 1.2501 1.3190 1.5419 Frc consts -- 1.2990 1.3818 1.6457 IR Inten -- 5.6766 1.4612 1.8474 Dip. str. -- 17.0526 4.3714 5.4756 Rot. str. -- -25.3574 11.2685 -5.2245 E-M angle -- 143.3307 51.1339 101.3929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 -0.01 -0.01 0.05 -0.02 0.00 2 6 0.00 0.01 0.02 0.00 -0.02 -0.05 -0.02 0.00 -0.07 3 6 0.05 -0.06 0.01 -0.08 0.09 -0.01 0.00 -0.01 0.04 4 6 -0.02 0.00 -0.02 0.04 0.00 0.01 0.05 -0.01 -0.10 5 6 0.02 -0.01 0.00 -0.03 0.02 -0.01 -0.11 0.04 0.03 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 0.00 0.03 8 6 0.06 0.02 -0.03 0.03 0.02 0.00 0.04 0.01 -0.04 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.02 0.02 -0.01 -0.04 0.00 0.01 11 6 0.01 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.01 0.02 12 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 13 6 0.02 0.01 0.05 0.02 0.01 0.04 0.00 -0.01 -0.03 14 6 0.01 0.00 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 15 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 0.00 18 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 22 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 -0.05 0.06 -0.01 0.20 0.09 0.01 0.39 25 1 -0.04 0.01 -0.10 0.08 -0.02 0.20 0.07 0.00 0.19 26 1 -0.21 0.27 -0.05 0.30 -0.39 0.06 -0.01 0.05 -0.01 27 1 -0.16 0.20 -0.03 0.25 -0.30 0.06 -0.07 0.11 0.04 28 1 -0.01 0.13 0.04 -0.03 -0.25 -0.02 -0.18 -0.01 0.40 29 1 -0.05 -0.02 0.00 0.05 0.02 0.01 0.22 0.13 0.00 30 1 -0.09 -0.03 -0.01 0.03 -0.01 0.00 -0.09 -0.07 -0.01 31 1 -0.24 -0.03 -0.10 0.11 0.03 0.05 -0.18 0.01 -0.07 32 1 -0.26 -0.19 0.06 -0.16 -0.17 0.04 -0.25 -0.18 0.04 33 1 -0.21 -0.18 0.10 -0.11 -0.08 0.06 -0.14 -0.18 0.11 34 1 -0.17 0.12 0.00 -0.27 0.00 0.11 0.18 0.11 -0.14 35 1 -0.05 0.28 -0.20 -0.04 0.22 -0.15 0.02 -0.11 0.08 36 1 0.02 -0.20 0.15 0.01 -0.17 0.11 -0.02 0.12 -0.09 37 1 -0.04 -0.02 0.10 -0.04 0.00 0.07 0.01 0.01 -0.05 38 1 -0.09 0.05 0.00 -0.05 0.03 0.00 -0.04 0.03 0.00 39 1 0.19 0.05 -0.15 0.16 0.04 -0.12 -0.16 -0.06 0.14 40 1 -0.22 -0.04 0.20 -0.16 -0.03 0.15 0.13 0.05 -0.11 41 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.03 0.03 0.01 42 1 -0.02 0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.01 0.04 43 1 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 44 1 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.07 -0.03 45 1 0.00 0.01 0.00 -0.01 0.00 0.00 -0.10 -0.04 -0.02 46 1 0.00 0.00 0.02 -0.01 0.01 -0.02 -0.05 0.05 -0.03 47 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.11 -0.05 -0.02 48 1 0.02 -0.01 0.00 -0.04 0.01 0.00 -0.10 0.05 0.00 49 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.01 0.02 0.07 50 1 -0.14 0.01 -0.09 0.03 -0.01 0.02 -0.03 0.00 -0.02 51 1 0.03 0.04 0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 52 1 -0.02 0.03 0.05 0.01 0.04 0.03 -0.01 -0.02 -0.02 53 1 0.03 0.14 0.18 0.01 0.02 0.03 0.00 0.01 0.00 97 98 99 A A A Frequencies -- 1358.0902 1369.1921 1373.2116 Red. masses -- 1.4440 1.2708 1.3545 Frc consts -- 1.5692 1.4037 1.5049 IR Inten -- 2.8522 1.6433 7.1877 Dip. str. -- 8.3784 4.7879 20.8815 Rot. str. -- 11.7446 3.4871 -6.6572 E-M angle -- 29.2624 67.0364 99.6025 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 2 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.03 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.01 4 6 0.03 0.00 -0.07 -0.01 -0.05 0.01 0.00 -0.09 0.00 5 6 -0.07 0.03 0.04 0.02 0.00 -0.01 0.03 0.01 0.00 6 6 -0.01 -0.01 0.01 -0.04 0.00 -0.01 -0.09 -0.01 -0.02 7 6 -0.02 0.03 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 6 -0.07 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.01 0.01 9 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 10 6 0.07 -0.01 -0.02 0.01 -0.02 0.01 0.02 -0.02 0.00 11 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.01 12 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.01 -0.03 0.03 13 6 -0.01 0.02 0.02 -0.04 0.02 -0.01 0.06 -0.04 0.00 14 6 0.00 -0.01 0.00 -0.07 -0.04 0.03 0.03 0.02 -0.03 15 6 -0.04 0.00 -0.01 0.04 0.01 0.04 -0.02 0.01 0.02 16 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 17 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 18 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.02 0.07 0.01 0.00 0.02 0.01 0.02 0.03 25 1 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 0.01 0.05 26 1 -0.07 0.11 -0.02 -0.01 0.01 0.04 -0.04 0.03 0.07 27 1 -0.13 0.18 -0.01 0.05 -0.05 0.02 0.06 -0.03 0.03 28 1 -0.12 0.02 0.26 0.13 0.27 -0.06 0.21 0.51 -0.04 29 1 0.15 0.10 -0.01 0.14 0.08 0.00 0.36 0.21 -0.01 30 1 -0.10 -0.04 0.00 0.10 0.08 0.01 0.18 0.16 0.03 31 1 0.13 0.05 0.07 0.01 0.00 0.00 0.15 0.02 0.06 32 1 0.17 0.15 -0.03 -0.03 -0.04 0.00 0.07 0.01 -0.02 33 1 0.46 0.34 -0.17 -0.10 -0.08 0.05 -0.02 0.00 0.01 34 1 -0.35 -0.07 0.16 -0.32 0.38 -0.10 -0.13 0.11 -0.01 35 1 -0.01 0.07 -0.04 0.06 -0.20 0.14 -0.03 0.08 -0.05 36 1 0.01 -0.15 0.10 0.04 -0.21 0.16 -0.06 0.19 -0.17 37 1 -0.03 0.00 0.04 -0.06 0.03 0.00 -0.13 0.07 -0.01 38 1 0.09 -0.06 0.00 0.35 -0.21 0.01 -0.29 0.18 0.00 39 1 0.19 0.07 -0.15 0.21 0.02 -0.14 -0.15 -0.04 0.10 40 1 -0.08 -0.03 0.07 0.31 0.12 -0.23 -0.19 -0.03 0.15 41 1 -0.02 -0.02 0.01 0.06 0.05 0.01 -0.01 0.02 0.08 42 1 -0.03 0.00 -0.05 0.05 -0.05 0.02 -0.01 0.05 0.03 43 1 -0.01 0.03 0.00 0.02 -0.01 -0.03 -0.07 0.05 0.03 44 1 0.00 -0.05 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.06 45 1 -0.04 -0.05 -0.03 0.02 -0.01 0.00 0.04 -0.05 -0.01 46 1 -0.02 0.02 -0.02 0.02 -0.01 -0.02 0.04 -0.03 -0.06 47 1 -0.08 -0.05 0.00 0.02 0.00 0.01 0.00 -0.01 0.02 48 1 -0.08 0.03 -0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 49 1 -0.01 -0.01 0.06 0.00 0.00 -0.02 0.00 -0.01 -0.02 50 1 0.03 0.00 0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 51 1 0.04 -0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 52 1 0.02 0.03 0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 53 1 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 100 101 102 A A A Frequencies -- 1383.0293 1387.0599 1395.9612 Red. masses -- 1.4190 1.4231 1.3666 Frc consts -- 1.5992 1.6132 1.5691 IR Inten -- 7.7177 6.0020 2.5084 Dip. str. -- 22.2619 17.2626 7.1687 Rot. str. -- -14.4037 8.4553 -2.1834 E-M angle -- 124.2666 72.4800 96.5412 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.06 -0.11 2 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.05 3 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 4 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 6 0.06 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 9 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.04 0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 11 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 12 6 -0.01 0.01 0.02 -0.01 0.13 -0.08 0.00 0.01 -0.01 13 6 0.10 -0.06 -0.01 0.01 -0.07 0.02 -0.04 0.01 0.00 14 6 -0.04 0.00 -0.01 0.06 0.03 -0.06 0.02 0.00 -0.01 15 6 0.04 0.02 0.07 -0.02 0.02 0.00 0.01 0.00 0.00 16 6 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.00 -0.05 0.00 0.00 0.01 -0.05 0.05 -0.11 25 1 -0.01 0.00 -0.04 0.00 0.00 0.01 -0.05 0.02 -0.04 26 1 -0.01 0.02 -0.03 0.01 -0.01 0.00 -0.06 0.06 0.00 27 1 -0.05 0.04 -0.02 0.01 -0.01 0.00 -0.07 0.11 -0.01 28 1 -0.11 -0.27 0.02 0.00 0.00 0.00 -0.04 -0.04 0.04 29 1 -0.27 -0.15 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.01 30 1 -0.06 -0.10 -0.02 0.02 0.01 0.00 -0.03 -0.01 0.00 31 1 0.13 0.02 0.05 -0.06 -0.02 -0.02 0.65 0.12 0.28 32 1 0.04 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.14 0.00 33 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.28 -0.18 0.13 34 1 -0.38 0.42 -0.11 0.10 -0.07 0.01 0.05 -0.05 0.01 35 1 0.03 -0.10 0.08 0.06 -0.48 0.33 -0.01 0.00 0.00 36 1 -0.08 0.17 -0.18 0.01 -0.41 0.26 0.02 -0.09 0.07 37 1 -0.39 0.23 -0.03 -0.21 0.15 -0.04 0.15 -0.08 -0.01 38 1 -0.22 0.15 0.01 0.00 -0.01 0.16 0.07 -0.05 0.01 39 1 0.00 -0.02 0.00 -0.18 -0.12 0.16 -0.10 -0.04 0.08 40 1 0.00 0.09 0.03 -0.34 -0.14 0.22 0.01 -0.03 -0.02 41 1 0.03 0.07 0.08 -0.02 0.00 0.04 -0.02 0.00 0.04 42 1 0.05 0.02 0.08 -0.03 0.07 0.03 -0.01 0.04 0.03 43 1 -0.02 -0.01 0.00 -0.05 0.03 0.02 -0.03 0.01 0.02 44 1 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.11 -0.19 45 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.12 -0.14 -0.06 46 1 0.01 0.00 0.02 -0.01 0.01 0.00 0.12 -0.07 -0.07 47 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.13 -0.06 0.02 48 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.12 -0.05 -0.05 49 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.05 -0.12 0.04 50 1 0.01 0.00 0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.01 51 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 -0.01 0.00 0.00 52 1 -0.01 0.00 0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 53 1 -0.01 0.00 -0.01 0.03 0.00 0.03 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1406.6627 1420.4611 1428.4776 Red. masses -- 1.3740 1.2794 1.2146 Frc consts -- 1.6018 1.5209 1.4603 IR Inten -- 2.2758 1.5836 9.8433 Dip. str. -- 6.4545 4.4477 27.4899 Rot. str. -- -15.3175 -2.5138 -5.1437 E-M angle -- 122.8147 106.1781 100.3992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 0.03 0.05 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.00 0.00 0.00 6 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 9 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 10 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 11 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.09 0.04 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 14 6 0.07 0.01 -0.03 -0.01 0.00 0.00 0.04 0.01 -0.02 15 6 0.01 0.04 0.07 0.00 0.00 0.00 0.01 0.02 0.02 16 6 0.01 -0.03 -0.05 0.01 -0.01 -0.01 -0.06 0.05 0.08 17 6 0.00 0.00 0.00 -0.03 0.05 0.06 0.00 -0.01 0.00 18 6 -0.01 0.00 0.00 0.06 0.07 0.01 0.02 0.02 0.00 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.01 0.02 0.01 0.01 0.03 0.00 0.02 -0.01 25 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 26 1 0.01 -0.01 0.00 0.01 -0.03 0.02 -0.01 -0.01 0.02 27 1 0.01 -0.02 0.00 0.05 -0.01 0.03 0.02 0.01 0.01 28 1 -0.01 -0.04 -0.01 0.02 -0.02 -0.05 0.01 0.01 -0.01 29 1 -0.08 -0.05 0.01 -0.06 -0.01 -0.03 0.01 0.03 -0.02 30 1 0.03 -0.03 -0.01 -0.01 0.04 0.02 0.01 0.03 0.01 31 1 -0.12 -0.03 -0.05 -0.28 -0.05 -0.13 0.01 0.02 -0.01 32 1 0.02 0.03 -0.01 -0.01 0.05 0.01 0.03 0.02 -0.01 33 1 0.08 0.05 -0.02 0.07 0.06 -0.05 0.02 0.01 0.00 34 1 -0.31 0.28 -0.05 0.02 -0.01 0.00 -0.13 0.15 -0.03 35 1 -0.08 0.15 -0.10 0.01 0.00 0.00 -0.04 0.02 0.00 36 1 0.03 -0.09 0.05 0.00 0.02 -0.01 -0.01 -0.04 0.00 37 1 0.42 -0.22 -0.02 -0.03 0.01 0.00 0.09 -0.05 -0.01 38 1 0.07 -0.06 0.00 0.00 0.00 -0.01 -0.04 0.02 0.03 39 1 -0.43 -0.14 0.31 0.05 0.01 -0.04 -0.22 -0.03 0.14 40 1 -0.02 -0.05 0.01 0.01 0.00 -0.01 -0.08 0.00 0.09 41 1 0.02 0.10 0.19 -0.01 0.02 0.06 0.16 -0.10 -0.49 42 1 0.03 0.14 0.19 0.00 0.06 0.06 0.13 -0.38 -0.23 43 1 -0.17 0.06 0.09 -0.09 0.02 0.07 0.42 -0.23 -0.24 44 1 -0.01 0.00 0.03 0.00 -0.15 -0.29 0.01 0.04 0.02 45 1 -0.03 0.03 0.01 0.13 -0.29 -0.11 0.00 0.01 0.00 46 1 -0.01 0.01 0.01 0.18 -0.08 -0.22 -0.03 0.02 0.00 47 1 0.03 0.02 -0.01 -0.33 -0.15 0.09 -0.10 -0.05 0.04 48 1 0.02 0.02 0.01 -0.30 -0.24 -0.16 -0.10 -0.07 -0.05 49 1 0.01 0.03 -0.01 -0.17 -0.40 0.06 -0.06 -0.13 0.03 50 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 52 1 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 53 1 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 106 107 108 A A A Frequencies -- 1437.9748 1481.7588 1487.8057 Red. masses -- 1.2078 1.0789 1.0847 Frc consts -- 1.4715 1.3957 1.4147 IR Inten -- 8.8554 5.7489 5.5119 Dip. str. -- 24.5677 15.4780 14.7797 Rot. str. -- 0.6048 -11.8766 0.2634 E-M angle -- 88.7548 123.1604 88.6494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.05 -0.01 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.04 -0.06 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 18 6 0.06 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 0.12 0.01 25 1 -0.04 0.01 0.01 0.00 0.00 0.00 -0.10 0.02 0.02 26 1 -0.02 -0.01 0.05 0.00 0.00 0.00 0.04 0.03 -0.12 27 1 0.05 0.00 0.02 0.00 0.00 0.00 -0.08 -0.07 -0.08 28 1 0.04 0.05 -0.05 0.00 0.00 0.00 0.01 0.03 0.00 29 1 0.03 -0.03 0.05 0.00 0.00 0.01 0.17 -0.33 0.44 30 1 0.06 -0.03 -0.03 0.00 -0.01 0.00 0.27 -0.43 -0.25 31 1 0.09 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 -0.01 32 1 0.02 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.01 0.00 33 1 -0.04 -0.02 0.01 0.03 -0.01 0.03 0.01 0.01 -0.01 34 1 0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 35 1 0.01 0.00 0.00 0.08 -0.01 -0.03 0.10 -0.01 -0.04 36 1 0.00 0.01 0.00 0.04 0.00 0.08 0.05 0.06 0.07 37 1 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.02 38 1 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.02 39 1 0.03 0.00 -0.01 0.02 -0.03 0.02 0.07 -0.08 0.04 40 1 0.02 0.00 -0.02 -0.02 -0.04 -0.02 -0.05 -0.10 -0.06 41 1 -0.04 0.02 0.12 0.01 0.00 0.00 0.11 0.04 -0.07 42 1 -0.04 0.07 0.02 0.01 -0.01 0.00 0.10 -0.08 0.05 43 1 -0.06 0.07 0.02 0.00 0.00 0.00 -0.04 0.00 0.04 44 1 -0.01 0.18 0.41 0.00 0.00 0.00 0.02 -0.03 -0.17 45 1 -0.21 0.37 0.14 0.00 0.00 0.00 0.24 0.08 0.05 46 1 -0.23 0.11 0.27 0.00 0.00 0.00 0.05 -0.06 0.17 47 1 -0.27 -0.14 0.08 0.00 0.00 0.00 -0.05 0.08 -0.12 48 1 -0.30 -0.17 -0.14 0.00 0.00 0.00 -0.04 0.12 0.05 49 1 -0.15 -0.33 0.11 0.00 0.00 0.00 -0.02 -0.08 -0.02 50 1 0.00 0.00 0.00 0.11 -0.29 -0.36 -0.01 0.02 0.03 51 1 0.00 0.00 0.00 -0.18 -0.42 0.11 0.01 0.03 -0.01 52 1 0.00 0.00 0.00 -0.41 -0.22 0.18 0.01 0.00 0.00 53 1 0.00 0.00 0.00 -0.40 0.25 -0.22 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1489.7611 1494.0001 1494.7397 Red. masses -- 1.0875 1.0634 1.0989 Frc consts -- 1.4220 1.3984 1.4466 IR Inten -- 2.6461 2.5497 1.9295 Dip. str. -- 7.0860 6.8084 5.1498 Rot. str. -- 4.0527 1.2624 4.4477 E-M angle -- 52.0713 83.2748 12.9817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 14 6 -0.01 0.05 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 -0.05 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.04 0.00 0.00 0.40 0.01 0.00 -0.07 0.01 25 1 0.03 -0.01 -0.01 -0.36 0.08 0.08 0.06 -0.01 -0.01 26 1 -0.02 -0.01 0.05 0.09 0.04 -0.23 -0.02 -0.01 0.04 27 1 0.03 0.03 0.03 -0.13 -0.16 -0.14 0.02 0.03 0.03 28 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 29 1 -0.05 0.07 -0.11 -0.04 0.11 -0.13 0.01 -0.02 0.03 30 1 -0.06 0.10 0.06 -0.08 0.13 0.08 0.01 -0.03 -0.02 31 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 32 1 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.03 0.06 0.03 33 1 0.00 0.01 -0.01 0.03 -0.01 0.03 -0.05 0.02 -0.06 34 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.43 -0.03 -0.15 0.03 -0.01 -0.01 0.02 -0.02 0.00 36 1 0.21 0.25 0.29 0.02 0.01 0.03 0.02 -0.02 0.04 37 1 0.03 0.04 -0.03 -0.01 -0.02 0.01 -0.06 -0.12 0.09 38 1 -0.04 0.00 -0.05 0.01 0.01 0.02 0.04 0.05 0.15 39 1 0.26 -0.35 0.19 0.00 0.01 -0.01 -0.11 0.12 -0.06 40 1 -0.13 -0.37 -0.27 0.00 0.01 0.01 0.04 0.13 0.10 41 1 0.09 0.06 0.01 -0.04 -0.04 -0.05 -0.04 -0.02 0.00 42 1 0.03 -0.07 -0.03 0.01 0.03 0.05 -0.02 0.03 0.00 43 1 0.00 0.08 -0.04 0.00 -0.08 0.05 0.01 -0.02 0.01 44 1 0.00 0.02 0.04 -0.11 -0.21 0.15 0.02 0.03 -0.03 45 1 -0.06 -0.03 -0.02 -0.19 0.07 0.01 0.04 -0.01 0.00 46 1 -0.02 0.02 -0.05 0.16 -0.10 0.01 -0.02 0.02 0.00 47 1 0.02 -0.03 0.04 -0.26 0.10 -0.21 0.05 -0.02 0.03 48 1 0.01 -0.04 -0.02 0.16 0.11 0.09 -0.03 -0.02 -0.01 49 1 0.01 0.03 0.01 0.05 -0.18 -0.32 -0.01 0.03 0.06 50 1 -0.03 0.09 0.11 -0.02 0.05 0.07 -0.10 0.29 0.37 51 1 0.06 0.12 -0.04 0.04 0.07 -0.02 0.19 0.39 -0.12 52 1 -0.02 -0.01 0.01 -0.06 -0.03 0.03 -0.34 -0.20 0.17 53 1 -0.02 0.01 -0.01 -0.06 0.04 -0.04 -0.36 0.21 -0.20 112 113 114 A A A Frequencies -- 1498.7874 1500.3269 1504.4036 Red. masses -- 1.0802 1.0612 1.0912 Frc consts -- 1.4296 1.4074 1.4551 IR Inten -- 10.2782 5.4455 4.8814 Dip. str. -- 27.3579 14.4798 12.9447 Rot. str. -- 8.2505 -0.6968 -8.8697 E-M angle -- 56.2937 93.4568 121.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 2 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.05 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 14 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 17 6 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.08 0.00 0.00 0.20 0.00 0.02 0.06 0.07 25 1 -0.07 0.02 0.02 -0.18 0.04 0.04 -0.06 0.02 0.03 26 1 0.02 0.01 -0.06 0.10 0.04 -0.25 0.00 0.02 -0.02 27 1 -0.04 -0.04 -0.04 -0.15 -0.17 -0.16 -0.01 -0.01 0.00 28 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 29 1 -0.01 0.01 -0.02 -0.05 0.10 -0.13 -0.01 0.02 -0.03 30 1 -0.01 0.02 0.01 -0.07 0.13 0.07 -0.02 0.03 0.02 31 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 0.02 0.01 32 1 0.00 0.01 0.00 0.04 -0.07 -0.04 -0.27 0.53 0.29 33 1 0.00 0.00 0.00 0.05 -0.03 0.06 -0.41 0.23 -0.49 34 1 0.03 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 35 1 -0.32 0.05 0.10 0.10 -0.02 -0.03 0.01 0.00 -0.01 36 1 -0.17 -0.20 -0.20 0.05 0.06 0.06 0.01 0.01 0.01 37 1 0.19 0.38 -0.30 -0.04 -0.09 0.07 0.00 -0.02 0.01 38 1 -0.08 -0.17 -0.46 0.02 0.04 0.11 0.00 0.01 0.02 39 1 0.13 -0.13 0.06 -0.06 0.04 0.00 -0.02 0.01 0.00 40 1 -0.05 -0.15 -0.10 0.03 0.05 0.02 0.00 0.02 0.01 41 1 0.06 0.06 0.06 -0.06 0.02 0.13 0.06 0.07 0.07 42 1 -0.02 -0.05 -0.07 -0.13 0.03 -0.14 -0.02 -0.05 -0.07 43 1 0.01 0.12 -0.07 0.06 0.12 -0.12 0.01 0.13 -0.08 44 1 0.04 0.08 -0.05 0.15 0.31 -0.18 0.01 0.03 -0.02 45 1 0.07 -0.02 0.00 0.26 -0.07 0.00 0.04 0.00 0.00 46 1 -0.06 0.04 0.01 -0.23 0.14 0.03 -0.02 0.01 0.02 47 1 0.03 0.02 -0.02 0.17 0.10 -0.07 -0.04 0.02 -0.05 48 1 -0.05 0.04 0.01 -0.26 0.19 0.03 0.02 0.03 0.02 49 1 -0.02 -0.01 0.05 -0.10 -0.03 0.29 0.01 -0.03 -0.05 50 1 -0.03 0.08 0.09 0.00 -0.01 -0.01 0.03 -0.05 -0.06 51 1 0.05 0.10 -0.03 -0.01 -0.01 0.00 -0.03 -0.07 0.02 52 1 -0.12 -0.07 0.06 0.03 0.02 -0.01 0.02 0.01 0.00 53 1 -0.13 0.08 -0.07 0.03 -0.02 0.02 0.01 -0.01 0.01 115 116 117 A A A Frequencies -- 1506.9726 1509.3228 1513.1461 Red. masses -- 1.0721 1.0732 1.0552 Frc consts -- 1.4345 1.4405 1.4234 IR Inten -- 3.9857 2.9848 5.8172 Dip. str. -- 10.5514 7.8895 15.3370 Rot. str. -- 3.4320 -0.7766 -8.2269 E-M angle -- 48.6382 92.4299 128.2662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 13 6 0.01 0.01 -0.04 0.01 0.01 -0.03 0.00 -0.01 0.01 14 6 -0.01 0.02 0.00 -0.01 0.03 0.01 0.01 -0.01 0.00 15 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 0.02 17 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 18 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.16 -0.01 0.01 -0.24 0.01 0.00 -0.27 -0.02 25 1 -0.14 0.03 0.03 0.22 -0.05 -0.05 0.25 -0.06 -0.06 26 1 -0.02 -0.01 0.04 0.03 0.01 -0.08 -0.03 -0.01 0.08 27 1 0.03 0.03 0.03 -0.05 -0.06 -0.05 0.05 0.05 0.05 28 1 -0.01 -0.02 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 29 1 -0.02 -0.04 0.03 -0.01 0.09 -0.10 -0.03 0.05 -0.07 30 1 0.01 -0.03 -0.02 -0.05 0.10 0.06 -0.04 0.06 0.04 31 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.02 0.00 -0.01 32 1 0.03 -0.07 -0.04 -0.01 0.04 0.02 0.04 -0.08 -0.05 33 1 0.06 -0.03 0.06 -0.03 0.01 -0.03 0.07 -0.03 0.08 34 1 0.04 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.02 0.00 35 1 -0.26 0.04 0.07 -0.26 0.05 0.07 0.09 -0.02 -0.02 36 1 -0.12 -0.13 -0.18 -0.12 -0.13 -0.17 0.04 0.05 0.06 37 1 -0.13 -0.25 0.20 -0.10 -0.18 0.15 0.03 0.04 -0.04 38 1 0.06 0.12 0.30 0.05 0.09 0.21 -0.02 -0.02 -0.04 39 1 0.11 -0.12 0.06 0.19 -0.21 0.10 -0.11 0.11 -0.04 40 1 -0.03 -0.13 -0.11 -0.07 -0.22 -0.17 0.04 0.12 0.09 41 1 0.26 0.22 0.13 0.00 -0.03 -0.09 0.16 0.18 0.19 42 1 0.05 -0.19 -0.13 0.06 0.00 0.09 -0.05 -0.14 -0.21 43 1 -0.05 0.34 -0.14 -0.02 -0.11 0.08 0.01 0.35 -0.20 44 1 0.04 0.09 0.02 -0.08 -0.17 0.04 -0.01 -0.06 -0.09 45 1 -0.05 -0.10 -0.05 -0.02 0.12 0.05 0.17 0.11 0.06 46 1 -0.08 0.07 -0.12 0.14 -0.12 0.12 0.06 -0.08 0.20 47 1 -0.06 -0.11 0.12 0.07 0.17 -0.20 -0.24 0.14 -0.26 48 1 0.17 -0.17 -0.05 -0.24 0.26 0.08 0.07 0.18 0.10 49 1 0.07 0.07 -0.14 -0.10 -0.12 0.18 0.01 -0.21 -0.24 50 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 53 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1515.8525 1526.4461 1533.0755 Red. masses -- 1.0639 1.0799 1.0555 Frc consts -- 1.4404 1.4826 1.4616 IR Inten -- 2.2862 25.8517 6.8940 Dip. str. -- 6.0167 67.5638 17.9397 Rot. str. -- 5.8003 -1.6667 1.3286 E-M angle -- 34.3455 91.3227 88.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.02 -0.01 -0.02 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.02 16 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.03 17 6 0.02 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.00 18 6 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.02 0.00 -0.01 0.35 0.00 0.00 -0.04 0.00 25 1 0.01 0.00 -0.01 -0.31 0.07 0.07 0.04 -0.01 -0.01 26 1 0.06 0.03 -0.16 -0.16 -0.08 0.43 0.00 0.01 -0.01 27 1 -0.10 -0.11 -0.10 0.27 0.27 0.27 -0.01 -0.01 -0.01 28 1 0.02 0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 29 1 -0.01 -0.04 0.04 -0.02 0.06 -0.08 -0.05 0.09 -0.12 30 1 0.03 -0.02 -0.02 -0.05 0.06 0.04 -0.07 0.11 0.06 31 1 0.04 0.02 0.01 -0.04 0.00 -0.02 0.04 0.01 0.02 32 1 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 34 1 0.03 -0.05 0.01 0.01 -0.02 0.00 0.03 -0.05 0.02 35 1 0.09 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 36 1 0.04 0.04 0.06 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.03 0.06 -0.05 0.00 0.00 0.00 -0.01 0.02 -0.01 38 1 -0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 39 1 -0.10 0.14 -0.08 0.00 0.03 -0.02 0.00 0.07 -0.06 40 1 0.02 0.13 0.12 0.00 0.02 0.02 -0.02 0.03 0.06 41 1 0.33 0.23 0.02 0.09 0.05 -0.01 0.32 0.13 -0.21 42 1 0.19 -0.22 0.02 0.07 -0.05 0.05 0.42 -0.15 0.40 43 1 -0.13 0.23 -0.02 -0.06 0.03 0.03 -0.27 -0.13 0.30 44 1 -0.13 -0.21 0.22 -0.04 -0.14 -0.08 0.12 0.27 -0.08 45 1 -0.34 -0.04 -0.04 0.13 0.15 0.07 0.16 -0.04 0.00 46 1 0.17 -0.08 -0.19 0.12 -0.12 0.21 -0.23 0.15 0.03 47 1 0.23 0.02 0.06 0.18 0.09 -0.05 -0.10 0.02 -0.06 48 1 -0.21 0.04 -0.02 -0.15 0.13 0.03 0.06 0.03 0.02 49 1 -0.08 0.07 0.29 -0.05 0.05 0.20 0.01 -0.07 -0.11 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1538.4214 1733.4128 1745.8285 Red. masses -- 1.0588 8.5035 9.4058 Frc consts -- 1.4765 15.0540 16.8908 IR Inten -- 4.3345 53.7079 85.7635 Dip. str. -- 11.2401 123.6070 195.9784 Rot. str. -- -16.2754 -47.4165 49.0268 E-M angle -- 138.0917 103.2704 81.4546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.30 0.12 0.32 0.25 0.10 0.27 2 6 0.00 0.00 0.00 -0.02 -0.03 -0.04 -0.02 -0.01 -0.03 3 6 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.01 5 6 -0.03 0.02 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.02 6 6 0.01 -0.01 0.00 0.00 0.02 0.02 0.01 -0.02 -0.02 7 6 0.00 0.00 0.00 -0.33 -0.11 -0.27 -0.28 -0.10 -0.23 8 6 0.00 0.00 0.00 0.05 0.01 0.03 0.05 0.01 0.02 9 6 0.00 0.00 0.00 0.19 -0.20 -0.31 -0.25 0.25 0.41 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.02 -0.02 -0.03 16 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 17 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 18 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.13 0.13 0.21 0.17 -0.17 -0.27 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.02 0.01 0.02 0.12 0.16 0.02 -0.02 0.14 25 1 0.02 0.00 0.00 -0.03 -0.01 -0.07 0.05 -0.03 -0.08 26 1 0.08 0.04 -0.21 -0.04 0.00 0.06 0.03 -0.01 -0.06 27 1 -0.12 -0.14 -0.13 0.05 0.05 0.04 -0.05 -0.04 -0.05 28 1 -0.01 0.00 0.04 0.00 0.03 0.00 -0.03 -0.07 0.01 29 1 -0.02 0.10 -0.12 -0.16 -0.01 -0.03 0.19 0.02 0.03 30 1 -0.05 0.11 0.06 0.05 -0.02 -0.01 -0.11 0.02 0.02 31 1 -0.03 0.00 -0.01 0.41 -0.08 0.01 0.34 -0.06 0.00 32 1 -0.01 0.00 0.00 0.16 0.06 -0.02 0.14 0.01 -0.03 33 1 0.01 0.00 0.00 -0.18 -0.01 -0.05 -0.14 -0.04 0.00 34 1 0.00 0.00 0.00 -0.04 0.02 0.01 0.04 -0.06 0.03 35 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.05 -0.02 0.03 0.05 0.02 -0.03 38 1 0.00 0.00 0.00 0.00 0.02 0.04 0.01 -0.03 -0.05 39 1 -0.01 0.01 0.00 -0.02 -0.03 0.03 0.03 0.05 -0.05 40 1 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 41 1 0.06 0.04 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 42 1 0.04 -0.04 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.01 43 1 -0.03 0.03 0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 44 1 -0.04 -0.20 -0.17 0.00 -0.03 -0.04 0.00 -0.04 -0.03 45 1 0.28 0.30 0.15 -0.01 0.01 0.01 -0.01 0.01 0.01 46 1 0.16 -0.18 0.42 0.00 0.01 0.01 0.01 0.00 0.01 47 1 0.06 -0.23 0.32 0.01 0.01 0.00 0.00 0.00 0.01 48 1 0.09 -0.33 -0.14 0.02 0.01 0.01 0.01 -0.01 0.00 49 1 0.06 0.20 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 50 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3015.4496 3023.8035 3031.9838 Red. masses -- 1.0837 1.0612 1.0679 Frc consts -- 5.8058 5.7169 5.7842 IR Inten -- 12.2043 26.3870 31.3471 Dip. str. -- 16.1461 34.8131 41.2456 Rot. str. -- 12.0793 15.4102 5.0090 E-M angle -- 63.1280 75.9983 87.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.04 -0.03 -0.05 13 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 14 6 0.00 0.01 0.00 0.01 -0.06 -0.02 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 0.02 -0.09 0.00 0.00 -0.01 -0.01 0.00 -0.02 33 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.30 0.46 0.81 0.02 0.02 0.04 0.03 0.05 0.10 35 1 -0.03 -0.06 -0.08 -0.04 -0.09 -0.13 0.23 0.50 0.71 36 1 -0.02 0.01 0.02 -0.04 0.01 0.03 0.26 -0.09 -0.16 37 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 38 1 0.01 0.02 -0.01 -0.08 -0.13 0.05 -0.11 -0.17 0.07 39 1 -0.02 -0.04 -0.05 0.26 0.43 0.56 0.02 0.04 0.05 40 1 0.03 -0.02 0.03 -0.37 0.32 -0.34 -0.07 0.06 -0.06 41 1 0.01 -0.01 0.01 0.04 -0.06 0.03 0.01 -0.02 0.01 42 1 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 43 1 -0.04 -0.02 -0.04 -0.06 -0.03 -0.06 -0.02 -0.01 -0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3040.6377 3041.9047 3044.3996 Red. masses -- 1.0512 1.0624 1.0774 Frc consts -- 5.7263 5.7921 5.8832 IR Inten -- 4.6535 49.5734 23.5269 Dip. str. -- 6.1055 65.0145 30.8297 Rot. str. -- -8.4666 21.3929 -24.4619 E-M angle -- 145.2308 70.7628 128.7300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 18 6 0.04 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.11 -0.02 0.03 -0.16 -0.03 0.04 0.03 0.00 -0.01 25 1 0.13 0.52 -0.04 0.20 0.76 -0.06 -0.02 -0.08 0.01 26 1 -0.05 -0.04 -0.02 -0.08 -0.07 -0.04 -0.09 -0.07 -0.04 27 1 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.03 28 1 0.15 -0.05 0.07 -0.05 0.02 -0.02 0.75 -0.24 0.34 29 1 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.03 0.06 0.07 30 1 -0.01 0.02 -0.06 0.00 -0.01 0.02 -0.03 0.13 -0.29 31 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 44 1 0.17 -0.06 0.05 -0.16 0.06 -0.04 -0.23 0.08 -0.06 45 1 0.01 0.08 -0.16 -0.01 -0.08 0.15 -0.01 -0.11 0.20 46 1 -0.05 -0.06 0.00 0.05 0.06 0.00 0.06 0.08 0.01 47 1 0.08 -0.21 -0.17 -0.05 0.13 0.11 -0.01 0.02 0.02 48 1 -0.05 -0.17 0.41 0.03 0.11 -0.28 0.01 0.01 -0.04 49 1 -0.48 0.21 -0.17 0.32 -0.14 0.12 0.02 -0.01 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3049.1081 3051.1298 3054.1433 Red. masses -- 1.0450 1.0660 1.0474 Frc consts -- 5.7242 5.8469 5.7565 IR Inten -- 77.1598 47.6360 59.5182 Dip. str. -- 100.9545 62.2848 77.7441 Rot. str. -- -31.5068 6.9663 27.9236 E-M angle -- 107.6397 81.6261 40.0995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 -0.03 -0.04 0.05 -0.01 -0.01 0.02 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -0.02 17 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.05 -0.04 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 27 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.20 -0.07 0.09 -0.02 0.01 -0.01 0.04 -0.01 0.02 29 1 -0.02 0.05 0.05 0.00 0.01 0.01 0.01 -0.03 -0.03 30 1 -0.02 0.08 -0.18 0.00 0.00 -0.01 0.01 -0.03 0.06 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.05 35 1 0.00 0.00 0.00 0.05 0.10 0.14 0.02 0.04 0.06 36 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.00 -0.01 -0.01 -0.11 -0.20 -0.27 -0.04 -0.07 -0.10 38 1 0.01 0.02 -0.01 0.41 0.65 -0.27 0.14 0.22 -0.09 39 1 0.01 0.01 0.01 0.07 0.13 0.16 0.05 0.09 0.11 40 1 0.00 0.00 0.00 0.04 -0.04 0.04 -0.05 0.04 -0.04 41 1 -0.02 0.02 -0.01 0.12 -0.18 0.09 -0.33 0.50 -0.26 42 1 -0.01 -0.01 0.01 0.06 0.06 -0.04 -0.15 -0.15 0.11 43 1 0.03 0.01 0.03 -0.16 -0.08 -0.16 0.40 0.21 0.41 44 1 0.53 -0.19 0.14 0.00 0.00 0.00 -0.03 0.01 -0.01 45 1 0.02 0.26 -0.51 0.00 0.00 0.00 0.00 -0.02 0.03 46 1 -0.17 -0.21 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 47 1 -0.04 0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.03 0.09 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.25 -0.11 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3062.3785 3062.6063 3064.2912 Red. masses -- 1.0567 1.0768 1.0965 Frc consts -- 5.8386 5.9507 6.0662 IR Inten -- 31.3523 14.6012 62.6087 Dip. str. -- 40.8430 19.0197 81.5102 Rot. str. -- 21.7416 -43.6387 5.6267 E-M angle -- 79.9593 121.5374 88.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.04 -0.05 0.01 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 14 6 0.00 0.00 0.00 0.02 0.00 0.03 0.05 -0.01 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 26 1 0.00 0.00 0.00 -0.09 -0.08 -0.04 0.05 0.04 0.02 27 1 0.00 0.00 0.00 0.03 0.02 -0.04 -0.02 -0.01 0.02 28 1 0.01 0.00 0.00 0.29 -0.09 0.13 -0.12 0.04 -0.06 29 1 0.00 -0.01 -0.01 0.07 -0.14 -0.16 -0.04 0.07 0.08 30 1 0.00 -0.01 0.03 0.08 -0.32 0.72 -0.04 0.15 -0.34 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 33 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.01 37 1 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 0.01 0.02 38 1 0.00 0.00 0.00 0.04 0.07 -0.03 0.10 0.17 -0.07 39 1 0.01 0.01 0.02 -0.08 -0.15 -0.18 -0.16 -0.30 -0.36 40 1 0.02 -0.01 0.01 -0.19 0.18 -0.17 -0.44 0.40 -0.39 41 1 0.00 0.01 0.00 0.04 -0.06 0.03 0.02 -0.03 0.02 42 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 -0.01 43 1 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.03 0.02 0.03 44 1 0.00 0.00 0.00 0.06 -0.02 0.02 -0.02 0.01 -0.01 45 1 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 -0.01 0.02 46 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 47 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 48 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 50 1 -0.32 -0.47 0.34 0.00 0.01 -0.01 -0.01 -0.02 0.02 51 1 0.31 -0.25 -0.57 -0.01 0.00 0.01 0.01 -0.01 -0.03 52 1 -0.11 0.15 -0.11 0.00 0.00 0.00 -0.01 0.01 -0.01 53 1 -0.08 -0.09 0.07 0.00 0.00 0.00 0.00 -0.01 0.00 136 137 138 A A A Frequencies -- 3071.1989 3071.7900 3085.3236 Red. masses -- 1.0598 1.0615 1.0696 Frc consts -- 5.8897 5.9013 5.9989 IR Inten -- 52.9201 16.2996 85.1267 Dip. str. -- 68.7417 21.1686 110.0708 Rot. str. -- -1.2989 13.2884 46.2483 E-M angle -- 90.8799 71.2807 49.7670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.03 0.02 -0.03 0.04 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.00 -0.01 -0.03 0.00 0.01 -0.06 -0.01 0.01 25 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.03 0.11 -0.01 26 1 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.65 0.55 0.29 27 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.19 -0.12 0.25 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.05 0.07 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.04 0.08 31 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 32 1 -0.18 0.10 -0.41 0.28 -0.15 0.63 -0.01 0.01 -0.03 33 1 -0.07 0.20 0.18 0.11 -0.31 -0.28 0.00 0.01 0.01 34 1 -0.01 -0.02 -0.04 0.02 0.03 0.06 0.00 0.00 0.00 35 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.05 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 50 1 0.09 0.14 -0.10 0.06 0.10 -0.07 0.00 0.00 0.00 51 1 -0.04 0.03 0.07 -0.03 0.02 0.06 0.00 0.00 0.00 52 1 -0.28 0.36 -0.28 -0.18 0.23 -0.18 0.00 0.00 0.00 53 1 -0.36 -0.37 0.32 -0.23 -0.24 0.21 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3102.1729 3104.4689 3108.4170 Red. masses -- 1.1022 1.0956 1.1016 Frc consts -- 6.2493 6.2213 6.2710 IR Inten -- 1.7311 36.2702 48.8862 Dip. str. -- 2.2262 46.6090 62.7414 Rot. str. -- 16.0746 -0.4635 -13.8691 E-M angle -- 50.6794 90.1705 92.1382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 0.03 0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.04 0.04 -0.05 0.00 0.00 0.00 -0.03 0.02 -0.04 18 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 32 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 33 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.08 -0.15 -0.21 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.77 -0.25 -0.45 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.05 0.09 0.14 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.07 0.12 -0.05 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.08 -0.04 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.08 -0.04 -0.08 44 1 0.52 -0.18 0.13 0.00 0.00 0.00 0.37 -0.13 0.09 45 1 -0.04 -0.26 0.52 0.00 0.00 0.00 -0.03 -0.18 0.36 46 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 47 1 -0.01 0.03 0.04 0.00 0.00 0.00 0.01 -0.03 -0.04 48 1 0.06 0.16 -0.41 0.00 0.00 0.00 -0.08 -0.23 0.56 49 1 -0.32 0.14 -0.11 0.00 0.00 0.00 0.45 -0.19 0.15 50 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.04 -0.05 0.04 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3109.7111 3115.5768 3120.7739 Red. masses -- 1.1018 1.1083 1.0966 Frc consts -- 6.2776 6.3385 6.2925 IR Inten -- 49.5886 2.6948 17.4587 Dip. str. -- 63.6164 3.4506 22.3181 Rot. str. -- -20.4083 4.1978 -3.2116 E-M angle -- 94.5002 79.6944 91.9340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 -0.02 0.07 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.03 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.03 32 1 0.01 0.00 0.02 0.02 -0.01 0.04 -0.04 0.03 -0.10 33 1 -0.01 0.03 0.02 -0.02 0.05 0.04 0.05 -0.13 -0.11 34 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.01 0.01 0.04 0.07 0.11 36 1 0.00 0.00 0.00 -0.04 0.01 0.02 -0.15 0.05 0.08 37 1 0.02 0.03 0.04 -0.01 -0.02 -0.03 0.27 0.47 0.70 38 1 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.15 0.23 -0.11 39 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.04 0.07 0.09 40 1 -0.02 0.02 -0.02 0.00 0.00 0.00 0.03 -0.03 0.03 41 1 -0.33 0.52 -0.26 0.00 0.00 0.00 0.01 -0.02 0.01 42 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.45 -0.27 -0.47 0.00 0.00 0.00 0.02 0.01 0.02 44 1 -0.06 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.07 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.28 0.43 -0.29 0.02 0.02 -0.02 51 1 0.00 0.00 0.00 0.27 -0.24 -0.52 0.01 -0.01 -0.03 52 1 0.00 0.00 0.00 0.23 -0.27 0.21 0.01 -0.01 0.01 53 1 0.00 0.00 0.00 -0.16 -0.16 0.14 -0.01 -0.01 0.01 145 146 147 A A A Frequencies -- 3121.8073 3131.9629 3143.7856 Red. masses -- 1.1003 1.1093 1.0967 Frc consts -- 6.3182 6.4111 6.3862 IR Inten -- 12.9426 19.2330 29.4396 Dip. str. -- 16.5395 24.4984 37.3582 Rot. str. -- 25.3066 -26.4370 2.0507 E-M angle -- 48.4011 98.6999 89.5219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 0.00 0.00 22 6 0.00 -0.01 0.01 0.00 0.06 -0.05 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.18 0.01 -0.04 0.01 0.00 0.00 0.20 0.01 -0.05 25 1 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 1 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.19 -0.11 0.26 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.06 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.06 -0.08 -0.13 0.00 -0.01 -0.01 0.00 0.00 0.01 32 1 0.19 -0.11 0.42 0.01 -0.01 0.02 -0.01 0.00 -0.02 33 1 -0.21 0.58 0.50 -0.01 0.03 0.03 0.01 -0.03 -0.03 34 1 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 36 1 -0.04 0.01 0.03 -0.04 0.01 0.02 0.00 0.00 0.00 37 1 0.06 0.11 0.16 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.03 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.63 0.52 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 0.22 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.07 -0.08 50 1 -0.01 -0.02 0.01 -0.19 -0.28 0.19 0.00 0.00 0.00 51 1 -0.01 0.01 0.02 -0.13 0.12 0.25 0.00 0.00 0.00 52 1 -0.04 0.04 -0.03 0.33 -0.39 0.31 0.00 0.00 0.00 53 1 0.03 0.03 -0.03 -0.38 -0.37 0.32 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3145.9610 3147.6568 3156.3156 Red. masses -- 1.0938 1.0939 1.0975 Frc consts -- 6.3779 6.3855 6.4422 IR Inten -- 5.4996 26.8536 8.5051 Dip. str. -- 6.9741 34.0348 10.7499 Rot. str. -- -14.8300 -22.5641 -2.3468 E-M angle -- 115.5205 103.1529 93.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.01 0.02 -0.01 0.00 0.00 0.05 0.01 -0.01 3 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.05 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.04 -0.07 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.74 0.05 -0.18 0.07 0.01 -0.02 -0.52 -0.03 0.12 25 1 0.02 0.12 -0.01 0.00 0.01 0.00 -0.02 -0.13 0.01 26 1 -0.11 -0.10 -0.06 0.00 0.00 0.00 -0.22 -0.18 -0.11 27 1 -0.25 -0.15 0.35 0.00 0.00 0.00 -0.41 -0.24 0.58 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 29 1 0.01 -0.02 -0.02 -0.29 0.59 0.62 -0.02 0.03 0.04 30 1 0.00 0.00 0.00 0.03 -0.11 0.22 0.00 -0.01 0.02 31 1 -0.02 0.02 0.04 0.00 0.00 0.00 0.01 -0.02 -0.03 32 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 0.02 33 1 0.04 -0.11 -0.10 0.00 -0.01 -0.01 -0.02 0.06 0.05 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 44 1 0.01 0.00 0.00 -0.06 0.02 -0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.16 -0.21 -0.02 0.00 0.00 0.00 47 1 0.09 -0.25 -0.21 -0.02 0.06 0.05 0.04 -0.10 -0.08 48 1 0.01 0.04 -0.09 0.00 -0.01 0.03 0.00 0.02 -0.04 49 1 0.07 -0.03 0.03 -0.01 0.00 -0.01 0.03 -0.01 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3166.3049 3170.5164 3209.9419 Red. masses -- 1.0937 1.0880 1.0911 Frc consts -- 6.4602 6.4438 6.6240 IR Inten -- 33.7595 27.7959 22.1303 Dip. str. -- 42.5354 34.9750 27.5041 Rot. str. -- 40.5667 -17.9850 -0.6137 E-M angle -- 76.6643 99.2283 90.4722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.03 -0.04 -0.07 0.00 0.01 0.01 8 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.05 -0.06 0.03 17 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.09 0.18 0.19 -0.01 0.02 0.02 0.00 -0.01 -0.01 30 1 0.01 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 -0.04 -0.06 -0.36 0.48 0.76 0.06 -0.09 -0.13 32 1 0.00 0.00 -0.01 0.04 -0.02 0.08 0.00 0.00 -0.01 33 1 0.00 -0.01 -0.01 -0.04 0.10 0.09 0.00 -0.01 -0.01 34 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.10 0.12 -0.07 42 1 0.05 0.05 -0.04 0.11 0.10 -0.08 0.62 0.57 -0.44 43 1 0.01 0.00 0.01 0.02 0.01 0.02 0.10 0.05 0.11 44 1 0.17 -0.07 0.05 0.02 -0.01 0.01 -0.01 0.01 0.00 45 1 0.00 0.08 -0.18 0.00 0.00 0.00 0.00 -0.01 0.01 46 1 0.55 0.72 0.07 0.04 0.05 0.00 -0.06 -0.07 -0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 16 and mass 31.97207 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 16 and mass 31.97207 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4203.28680******************** X 0.99995 0.00538 -0.00876 Y -0.00511 0.99952 0.03061 Z 0.00892 -0.03057 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02061 0.00839 0.00771 Rotational constants (GHZ): 0.42936 0.17478 0.16062 Zero-point vibrational energy 1228548.8 (Joules/Mol) 293.63021 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.43 90.33 135.90 154.95 200.55 (Kelvin) 235.13 242.41 263.87 281.80 292.69 334.25 349.82 367.39 377.62 394.36 400.22 418.37 438.42 439.97 458.09 487.00 513.52 532.98 542.63 556.36 568.96 599.55 610.04 644.44 671.37 679.11 700.77 733.55 747.04 766.05 810.96 830.29 859.93 925.38 934.42 970.89 981.52 998.00 1048.64 1089.36 1130.93 1160.90 1166.00 1218.06 1259.70 1265.02 1274.98 1280.77 1322.07 1325.74 1344.56 1350.25 1369.26 1386.53 1393.91 1402.74 1410.82 1428.36 1432.74 1460.68 1476.94 1485.02 1501.21 1517.33 1533.53 1554.73 1572.50 1591.91 1610.57 1630.36 1639.64 1665.96 1680.44 1690.14 1693.99 1717.39 1727.74 1758.99 1768.63 1799.82 1804.27 1822.45 1836.55 1843.87 1850.78 1887.71 1895.40 1907.29 1910.72 1918.55 1936.50 1953.99 1969.96 1975.74 1989.87 1995.67 2008.47 2023.87 2043.72 2055.26 2068.92 2131.92 2140.62 2143.43 2149.53 2150.59 2156.42 2158.63 2164.50 2168.19 2171.58 2177.08 2180.97 2196.21 2205.75 2213.44 2493.99 2511.85 4338.55 4350.57 4362.34 4374.79 4376.62 4380.21 4386.98 4389.89 4394.23 4406.07 4406.40 4408.83 4418.76 4419.62 4439.09 4463.33 4466.63 4472.31 4474.18 4482.61 4490.09 4491.58 4506.19 4523.20 4526.33 4528.77 4541.23 4555.60 4561.66 4618.38 Zero-point correction= 0.467930 (Hartree/Particle) Thermal correction to Energy= 0.489339 Thermal correction to Enthalpy= 0.490283 Thermal correction to Gibbs Free Energy= 0.421230 Sum of electronic and zero-point Energies= -1651.414435 Sum of electronic and thermal Energies= -1651.393026 Sum of electronic and thermal Enthalpies= -1651.392082 Sum of electronic and thermal Free Energies= -1651.461135 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.065 90.983 145.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.544 Vibrational 305.287 85.021 67.338 Vibration 1 0.595 1.978 4.831 Vibration 2 0.597 1.972 4.368 Vibration 3 0.603 1.953 3.566 Vibration 4 0.606 1.943 3.310 Vibration 5 0.615 1.914 2.812 Vibration 6 0.623 1.887 2.510 Vibration 7 0.625 1.881 2.452 Vibration 8 0.631 1.862 2.294 Vibration 9 0.636 1.846 2.172 Vibration 10 0.639 1.835 2.102 Vibration 11 0.653 1.792 1.861 Vibration 12 0.659 1.774 1.780 Vibration 13 0.666 1.754 1.693 Vibration 14 0.670 1.742 1.645 Vibration 15 0.676 1.721 1.570 Vibration 16 0.679 1.714 1.545 Vibration 17 0.687 1.691 1.469 Vibration 18 0.696 1.665 1.391 Vibration 19 0.696 1.663 1.385 Vibration 20 0.705 1.638 1.318 Vibration 21 0.719 1.599 1.219 Vibration 22 0.732 1.561 1.136 Vibration 23 0.742 1.533 1.078 Vibration 24 0.748 1.519 1.051 Vibration 25 0.755 1.499 1.013 Vibration 26 0.762 1.480 0.980 Vibration 27 0.780 1.434 0.903 Vibration 28 0.786 1.418 0.878 Vibration 29 0.807 1.366 0.802 Vibration 30 0.824 1.324 0.747 Vibration 31 0.829 1.312 0.732 Vibration 32 0.843 1.279 0.691 Vibration 33 0.865 1.228 0.634 Vibration 34 0.874 1.207 0.612 Vibration 35 0.887 1.178 0.582 Vibration 36 0.919 1.110 0.517 Vibration 37 0.934 1.081 0.491 Vibration 38 0.956 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.177125-193 -193.751720 -446.129821 Total V=0 0.302315D+22 21.480460 49.460586 Vib (Bot) 0.869923-209 -209.060519 -481.379634 Vib (Bot) 1 0.416419D+01 0.619531 1.426522 Vib (Bot) 2 0.328814D+01 0.516951 1.190323 Vib (Bot) 3 0.217496D+01 0.337451 0.777009 Vib (Bot) 4 0.190270D+01 0.279369 0.643272 Vib (Bot) 5 0.145898D+01 0.164048 0.377735 Vib (Bot) 6 0.123573D+01 0.091924 0.211663 Vib (Bot) 7 0.119671D+01 0.077990 0.179578 Vib (Bot) 8 0.109384D+01 0.038954 0.089695 Vib (Bot) 9 0.101965D+01 0.008450 0.019456 Vib (Bot) 10 0.978866D+00 -0.009277 -0.021360 Vib (Bot) 11 0.846951D+00 -0.072142 -0.166112 Vib (Bot) 12 0.805295D+00 -0.094045 -0.216547 Vib (Bot) 13 0.762388D+00 -0.117824 -0.271300 Vib (Bot) 14 0.739154D+00 -0.131265 -0.302249 Vib (Bot) 15 0.703614D+00 -0.152665 -0.351525 Vib (Bot) 16 0.691833D+00 -0.159999 -0.368411 Vib (Bot) 17 0.657378D+00 -0.182185 -0.419496 Vib (Bot) 18 0.622442D+00 -0.205901 -0.474105 Vib (Bot) 19 0.619863D+00 -0.207704 -0.478256 Vib (Bot) 20 0.590984D+00 -0.228424 -0.525966 Vib (Bot) 21 0.549104D+00 -0.260345 -0.599467 Vib (Bot) 22 0.514600D+00 -0.288530 -0.664366 Vib (Bot) 23 0.491316D+00 -0.308639 -0.710668 Vib (Bot) 24 0.480353D+00 -0.318440 -0.733234 Vib (Bot) 25 0.465370D+00 -0.332202 -0.764923 Vib (Bot) 26 0.452222D+00 -0.344649 -0.793583 Vib (Bot) 27 0.422433D+00 -0.374242 -0.861725 Vib (Bot) 28 0.412856D+00 -0.384201 -0.884656 Vib (Bot) 29 0.383511D+00 -0.416223 -0.958388 Vib (Bot) 30 0.362499D+00 -0.440693 -1.014734 Vib (Bot) 31 0.356752D+00 -0.447634 -1.030715 Vib (Bot) 32 0.341292D+00 -0.466874 -1.075017 Vib (Bot) 33 0.319536D+00 -0.495480 -1.140885 Vib (Bot) 34 0.311103D+00 -0.507096 -1.167631 Vib (Bot) 35 0.299693D+00 -0.523324 -1.204997 Vib (Bot) 36 0.274767D+00 -0.561036 -1.291833 Vib (Bot) 37 0.264827D+00 -0.577037 -1.328677 Vib (Bot) 38 0.250427D+00 -0.601318 -1.384586 Vib (V=0) 0.148477D+07 6.171660 14.210773 Vib (V=0) 1 0.469410D+01 0.671553 1.546307 Vib (V=0) 2 0.382594D+01 0.582738 1.341804 Vib (V=0) 3 0.273169D+01 0.436431 1.004921 Vib (V=0) 4 0.246730D+01 0.392221 0.903123 Vib (V=0) 5 0.204227D+01 0.310114 0.714064 Vib (V=0) 6 0.183305D+01 0.263175 0.605983 Vib (V=0) 7 0.179697D+01 0.254540 0.586100 Vib (V=0) 8 0.170270D+01 0.231138 0.532215 Vib (V=0) 9 0.163564D+01 0.213688 0.492034 Vib (V=0) 10 0.159917D+01 0.203895 0.469486 Vib (V=0) 11 0.148353D+01 0.171296 0.394423 Vib (V=0) 12 0.144789D+01 0.160736 0.370109 Vib (V=0) 13 0.141172D+01 0.149749 0.344809 Vib (V=0) 14 0.139238D+01 0.143759 0.331017 Vib (V=0) 15 0.136318D+01 0.134552 0.309817 Vib (V=0) 16 0.135360D+01 0.131490 0.302767 Vib (V=0) 17 0.132592D+01 0.122518 0.282108 Vib (V=0) 18 0.129839D+01 0.113407 0.261128 Vib (V=0) 19 0.129639D+01 0.112734 0.259580 Vib (V=0) 20 0.127412D+01 0.105210 0.242256 Vib (V=0) 21 0.124264D+01 0.094346 0.217239 Vib (V=0) 22 0.121750D+01 0.085471 0.196803 Vib (V=0) 23 0.120099D+01 0.079540 0.183149 Vib (V=0) 24 0.119335D+01 0.076769 0.176767 Vib (V=0) 25 0.118306D+01 0.073006 0.168103 Vib (V=0) 26 0.117417D+01 0.069731 0.160561 Vib (V=0) 27 0.115456D+01 0.062417 0.143720 Vib (V=0) 28 0.114842D+01 0.060101 0.138388 Vib (V=0) 29 0.113014D+01 0.053133 0.122344 Vib (V=0) 30 0.111758D+01 0.048279 0.111166 Vib (V=0) 31 0.111422D+01 0.046973 0.108159 Vib (V=0) 32 0.110538D+01 0.043510 0.100186 Vib (V=0) 33 0.109338D+01 0.038772 0.089277 Vib (V=0) 34 0.108888D+01 0.036982 0.085154 Vib (V=0) 35 0.108294D+01 0.034603 0.079677 Vib (V=0) 36 0.107052D+01 0.029596 0.068148 Vib (V=0) 37 0.106580D+01 0.027677 0.063729 Vib (V=0) 38 0.105921D+01 0.024981 0.057522 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.790531D+07 6.897919 15.883045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008529 0.000019083 -0.000008721 2 6 -0.000009588 -0.000011154 0.000022062 3 6 0.000012051 0.000018859 -0.000022174 4 6 -0.000006370 -0.000005603 0.000003927 5 6 0.000000440 0.000003086 -0.000002563 6 6 -0.000001204 -0.000001825 -0.000002769 7 6 0.000004384 -0.000015558 0.000008394 8 6 0.000011766 0.000000403 -0.000003234 9 6 0.000002506 -0.000002028 0.000024642 10 6 -0.000011765 0.000002117 -0.000005045 11 6 0.000017466 -0.000002790 0.000008643 12 6 0.000002586 -0.000004577 -0.000009207 13 6 0.000006775 -0.000001085 -0.000004439 14 6 -0.000000168 -0.000003921 0.000000025 15 6 0.000010817 0.000005736 0.000000858 16 6 -0.000002123 -0.000000540 0.000001182 17 6 -0.000000099 0.000004835 0.000000564 18 6 -0.000001571 0.000005910 0.000008178 19 8 -0.000029311 -0.000016783 -0.000001298 20 16 -0.000005138 0.000000986 -0.000001525 21 6 0.000014690 -0.000009830 0.000004480 22 6 -0.000007582 0.000002291 0.000003151 23 16 0.000006157 -0.000007172 -0.000007036 24 1 -0.000006173 0.000000786 0.000003483 25 1 0.000004640 -0.000001592 -0.000000268 26 1 -0.000007733 0.000005269 -0.000009647 27 1 0.000000872 -0.000000416 -0.000007646 28 1 -0.000006693 0.000002632 -0.000005296 29 1 -0.000002493 0.000009506 0.000003276 30 1 -0.000002512 0.000001341 0.000001527 31 1 0.000004788 0.000006778 0.000007174 32 1 -0.000003082 -0.000004459 0.000000175 33 1 0.000002441 -0.000006057 0.000003908 34 1 0.000009391 -0.000001065 -0.000005624 35 1 0.000004798 -0.000001083 0.000000486 36 1 0.000001904 -0.000003213 0.000000054 37 1 -0.000004610 0.000004471 -0.000003155 38 1 0.000000152 0.000000383 -0.000002072 39 1 0.000001277 0.000002681 0.000000078 40 1 -0.000002102 0.000002658 0.000001211 41 1 -0.000000707 -0.000000985 0.000000889 42 1 0.000004294 0.000004777 -0.000000886 43 1 0.000004142 0.000001811 -0.000003269 44 1 0.000000299 0.000005035 0.000002173 45 1 -0.000000372 0.000005940 0.000002082 46 1 0.000000934 0.000001938 0.000000798 47 1 -0.000008641 0.000007812 0.000004121 48 1 -0.000002439 0.000004760 -0.000000732 49 1 -0.000004606 0.000003733 0.000000806 50 1 0.000000291 -0.000006229 -0.000003026 51 1 -0.000002834 -0.000010349 -0.000002459 52 1 0.000004955 -0.000008768 -0.000004090 53 1 0.000003634 -0.000008535 -0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029311 RMS 0.000007039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033950 RMS 0.000005201 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00204 0.00290 0.00326 0.00348 0.00404 Eigenvalues --- 0.00571 0.00645 0.00720 0.00794 0.01009 Eigenvalues --- 0.01098 0.01154 0.01731 0.01910 0.02077 Eigenvalues --- 0.02282 0.02520 0.02876 0.03183 0.03528 Eigenvalues --- 0.03585 0.03760 0.03872 0.03923 0.03968 Eigenvalues --- 0.03978 0.04035 0.04052 0.04064 0.04194 Eigenvalues --- 0.04283 0.04304 0.04345 0.04466 0.04539 Eigenvalues --- 0.04578 0.04611 0.04697 0.04753 0.04829 Eigenvalues --- 0.04908 0.04935 0.05020 0.05171 0.05265 Eigenvalues --- 0.05409 0.05557 0.05720 0.05847 0.06126 Eigenvalues --- 0.06292 0.06831 0.06951 0.07002 0.07274 Eigenvalues --- 0.07375 0.07513 0.07628 0.07808 0.07852 Eigenvalues --- 0.07935 0.08285 0.08414 0.08845 0.09003 Eigenvalues --- 0.09071 0.09187 0.09471 0.09634 0.09904 Eigenvalues --- 0.10275 0.10336 0.10463 0.10753 0.11114 Eigenvalues --- 0.11978 0.12113 0.12400 0.12673 0.12963 Eigenvalues --- 0.14064 0.14543 0.14612 0.14912 0.14981 Eigenvalues --- 0.15292 0.15448 0.16132 0.16548 0.16808 Eigenvalues --- 0.17063 0.17496 0.17989 0.18290 0.18671 Eigenvalues --- 0.18914 0.20157 0.20750 0.21268 0.21866 Eigenvalues --- 0.22223 0.22435 0.23393 0.23729 0.24011 Eigenvalues --- 0.24368 0.24961 0.25145 0.26497 0.26850 Eigenvalues --- 0.27100 0.27446 0.27860 0.28665 0.28792 Eigenvalues --- 0.29144 0.30381 0.30904 0.31717 0.32517 Eigenvalues --- 0.32565 0.32879 0.32894 0.32997 0.33089 Eigenvalues --- 0.33365 0.33395 0.33433 0.33560 0.33591 Eigenvalues --- 0.33619 0.33720 0.33733 0.33847 0.33883 Eigenvalues --- 0.34045 0.34084 0.34134 0.34149 0.34295 Eigenvalues --- 0.34402 0.34458 0.34653 0.34903 0.35139 Eigenvalues --- 0.35208 0.35605 0.35839 0.36204 0.37576 Eigenvalues --- 0.45254 0.59129 0.80956 Angle between quadratic step and forces= 67.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019604 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87784 0.00000 0.00000 0.00000 0.00000 2.87785 R2 2.88277 0.00000 0.00000 -0.00001 -0.00001 2.88276 R3 2.53257 -0.00001 0.00000 -0.00002 -0.00002 2.53255 R4 2.94863 0.00001 0.00000 0.00000 0.00000 2.94863 R5 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 R6 2.07265 0.00000 0.00000 0.00000 0.00000 2.07265 R7 2.92636 0.00000 0.00000 0.00001 0.00001 2.92638 R8 2.06513 -0.00001 0.00000 -0.00001 -0.00001 2.06512 R9 2.05848 0.00001 0.00000 0.00001 0.00001 2.05848 R10 2.97037 0.00001 0.00000 0.00003 0.00003 2.97040 R11 2.96338 -0.00002 0.00000 -0.00003 -0.00003 2.96335 R12 2.07276 0.00000 0.00000 0.00001 0.00001 2.07277 R13 2.89561 0.00000 0.00000 0.00000 0.00000 2.89560 R14 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R15 2.91572 -0.00002 0.00000 -0.00002 -0.00002 2.91570 R16 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 R17 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R18 2.83459 0.00000 0.00000 0.00003 0.00003 2.83462 R19 2.05393 0.00000 0.00000 0.00001 0.00001 2.05394 R20 2.98669 0.00001 0.00000 0.00004 0.00004 2.98673 R21 2.06628 0.00000 0.00000 -0.00001 -0.00001 2.06627 R22 2.06164 0.00000 0.00000 0.00001 0.00001 2.06165 R23 2.92305 0.00001 0.00000 0.00003 0.00003 2.92308 R24 2.31493 -0.00002 0.00000 -0.00001 -0.00001 2.31492 R25 2.97107 0.00001 0.00000 0.00005 0.00005 2.97112 R26 3.00761 0.00000 0.00000 -0.00005 -0.00005 3.00757 R27 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R28 2.91280 0.00001 0.00000 0.00004 0.00004 2.91284 R29 3.57760 0.00000 0.00000 -0.00007 -0.00007 3.57752 R30 3.54100 0.00000 0.00000 -0.00002 -0.00002 3.54098 R31 2.88511 0.00000 0.00000 0.00000 0.00000 2.88511 R32 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 R33 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R34 2.88115 0.00001 0.00000 0.00002 0.00002 2.88116 R35 2.06511 -0.00001 0.00000 -0.00002 -0.00002 2.06509 R36 2.07198 0.00000 0.00000 0.00001 0.00001 2.07199 R37 2.96642 0.00001 0.00000 0.00001 0.00001 2.96643 R38 2.07423 0.00000 0.00000 0.00001 0.00001 2.07424 R39 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R40 2.91629 0.00000 0.00000 0.00001 0.00001 2.91630 R41 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 R42 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R43 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 R44 2.06996 0.00000 0.00000 0.00000 0.00000 2.06996 R45 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R46 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R47 2.06182 -0.00001 0.00000 -0.00001 -0.00001 2.06181 R48 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 R49 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R50 3.48057 0.00000 0.00000 0.00003 0.00003 3.48061 R51 2.87755 0.00000 0.00000 0.00002 0.00002 2.87757 R52 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R53 2.06851 0.00000 0.00000 -0.00001 -0.00001 2.06850 R54 3.45323 -0.00001 0.00000 -0.00004 -0.00004 3.45319 R55 2.06735 0.00000 0.00000 0.00000 0.00000 2.06734 R56 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A1 1.86080 0.00000 0.00000 -0.00001 -0.00001 1.86078 A2 2.21963 -0.00002 0.00000 -0.00003 -0.00003 2.21960 A3 2.16255 0.00001 0.00000 0.00007 0.00007 2.16262 A4 1.81248 0.00000 0.00000 0.00001 0.00001 1.81249 A5 1.96587 -0.00001 0.00000 -0.00007 -0.00007 1.96581 A6 1.91822 0.00001 0.00000 0.00007 0.00007 1.91828 A7 1.95277 0.00000 0.00000 -0.00002 -0.00002 1.95276 A8 1.94380 0.00000 0.00000 0.00005 0.00005 1.94385 A9 1.87180 0.00000 0.00000 -0.00004 -0.00004 1.87176 A10 1.81061 0.00000 0.00000 0.00003 0.00003 1.81064 A11 1.94787 0.00000 0.00000 0.00001 0.00001 1.94788 A12 1.94808 0.00001 0.00000 0.00002 0.00002 1.94810 A13 1.92137 -0.00001 0.00000 -0.00007 -0.00007 1.92130 A14 1.95402 0.00000 0.00000 0.00002 0.00002 1.95404 A15 1.88246 0.00000 0.00000 0.00000 0.00000 1.88245 A16 1.78776 0.00001 0.00000 0.00006 0.00006 1.78782 A17 1.94838 -0.00001 0.00000 -0.00005 -0.00005 1.94833 A18 1.95768 0.00001 0.00000 0.00002 0.00002 1.95770 A19 1.98487 0.00000 0.00000 -0.00006 -0.00006 1.98481 A20 1.92504 0.00000 0.00000 0.00004 0.00004 1.92508 A21 1.86228 0.00000 0.00000 -0.00001 -0.00001 1.86228 A22 1.67235 0.00000 0.00000 0.00001 0.00001 1.67236 A23 2.03897 0.00001 0.00000 -0.00001 -0.00001 2.03896 A24 1.96201 0.00000 0.00000 -0.00002 -0.00002 1.96199 A25 1.99755 -0.00001 0.00000 -0.00003 -0.00003 1.99752 A26 1.93046 0.00001 0.00000 0.00006 0.00006 1.93052 A27 1.86029 -0.00001 0.00000 -0.00001 -0.00001 1.86028 A28 2.04408 -0.00001 0.00000 -0.00009 -0.00009 2.04398 A29 1.91852 0.00001 0.00000 0.00003 0.00003 1.91855 A30 1.85544 0.00000 0.00000 0.00001 0.00001 1.85545 A31 1.95214 0.00001 0.00000 0.00003 0.00003 1.95217 A32 1.81167 0.00000 0.00000 -0.00001 -0.00001 1.81167 A33 1.86812 0.00000 0.00000 0.00004 0.00004 1.86816 A34 2.19602 0.00000 0.00000 0.00003 0.00003 2.19605 A35 2.05635 0.00000 0.00000 0.00002 0.00002 2.05637 A36 2.02464 0.00000 0.00000 -0.00005 -0.00005 2.02459 A37 2.01178 0.00000 0.00000 0.00003 0.00003 2.01181 A38 1.92474 -0.00001 0.00000 -0.00009 -0.00009 1.92465 A39 1.91379 0.00000 0.00000 0.00000 0.00000 1.91378 A40 1.87426 0.00001 0.00000 0.00000 0.00000 1.87426 A41 1.87442 0.00000 0.00000 0.00004 0.00004 1.87446 A42 1.85803 0.00000 0.00000 0.00002 0.00002 1.85805 A43 2.16971 0.00001 0.00000 0.00001 0.00001 2.16972 A44 2.05571 -0.00003 0.00000 -0.00008 -0.00008 2.05563 A45 2.04870 0.00003 0.00000 0.00005 0.00005 2.04876 A46 1.92527 0.00000 0.00000 -0.00002 -0.00002 1.92526 A47 2.03408 0.00000 0.00000 0.00003 0.00003 2.03411 A48 1.86791 0.00001 0.00000 0.00004 0.00004 1.86795 A49 2.03301 0.00001 0.00000 0.00000 0.00000 2.03301 A50 1.79341 -0.00001 0.00000 -0.00006 -0.00006 1.79336 A51 1.77801 0.00000 0.00000 0.00000 0.00000 1.77801 A52 1.94950 0.00000 0.00000 -0.00002 -0.00002 1.94949 A53 2.00493 0.00000 0.00000 -0.00002 -0.00002 2.00491 A54 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A55 1.89687 0.00001 0.00000 0.00003 0.00003 1.89691 A56 1.88820 0.00000 0.00000 -0.00002 -0.00002 1.88818 A57 1.85785 0.00000 0.00000 0.00003 0.00003 1.85788 A58 1.96069 0.00000 0.00000 0.00004 0.00004 1.96073 A59 1.88253 0.00000 0.00000 -0.00003 -0.00003 1.88250 A60 1.90580 0.00000 0.00000 -0.00002 -0.00002 1.90578 A61 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A62 1.94461 0.00000 0.00000 0.00002 0.00002 1.94462 A63 1.86823 0.00000 0.00000 -0.00002 -0.00002 1.86822 A64 1.90028 0.00000 0.00000 0.00002 0.00002 1.90030 A65 1.93145 0.00000 0.00000 0.00002 0.00002 1.93147 A66 1.91226 0.00000 0.00000 -0.00001 -0.00001 1.91225 A67 1.93638 0.00000 0.00000 -0.00002 -0.00002 1.93636 A68 1.90828 0.00000 0.00000 -0.00001 -0.00001 1.90827 A69 1.87496 0.00000 0.00000 0.00001 0.00001 1.87497 A70 2.02231 0.00001 0.00000 0.00004 0.00004 2.02235 A71 1.88726 0.00000 0.00000 -0.00002 -0.00002 1.88724 A72 1.93795 0.00000 0.00000 0.00001 0.00001 1.93796 A73 1.86852 0.00000 0.00000 -0.00002 -0.00002 1.86850 A74 1.88969 0.00000 0.00000 0.00000 0.00000 1.88969 A75 1.84920 0.00000 0.00000 -0.00001 -0.00001 1.84919 A76 1.96712 0.00001 0.00000 0.00009 0.00009 1.96721 A77 1.83202 0.00001 0.00000 0.00003 0.00003 1.83205 A78 1.99155 -0.00001 0.00000 -0.00010 -0.00010 1.99145 A79 1.94407 -0.00001 0.00000 -0.00001 -0.00001 1.94407 A80 1.90085 0.00001 0.00000 0.00001 0.00001 1.90085 A81 1.82235 0.00000 0.00000 -0.00002 -0.00002 1.82233 A82 1.93291 0.00000 0.00000 -0.00001 -0.00001 1.93290 A83 1.97859 0.00000 0.00000 -0.00001 -0.00001 1.97857 A84 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A85 1.88825 0.00000 0.00000 0.00001 0.00001 1.88826 A86 1.86992 0.00000 0.00000 0.00001 0.00001 1.86993 A87 1.87840 0.00000 0.00000 0.00002 0.00002 1.87842 A88 1.91660 0.00000 0.00000 -0.00002 -0.00002 1.91658 A89 1.93079 0.00000 0.00000 0.00001 0.00001 1.93081 A90 1.98334 0.00000 0.00000 -0.00001 -0.00001 1.98333 A91 1.87571 0.00000 0.00000 0.00000 0.00000 1.87571 A92 1.87664 0.00000 0.00000 0.00002 0.00002 1.87665 A93 1.87682 0.00000 0.00000 0.00000 0.00000 1.87682 A94 1.98279 0.00000 0.00000 0.00000 0.00000 1.98280 A95 1.91362 0.00000 0.00000 -0.00002 -0.00002 1.91360 A96 1.92637 0.00000 0.00000 0.00001 0.00001 1.92639 A97 1.87386 0.00000 0.00000 -0.00001 -0.00001 1.87386 A98 1.88158 0.00000 0.00000 0.00001 0.00001 1.88159 A99 1.88227 0.00000 0.00000 0.00000 0.00000 1.88227 A100 1.71368 0.00000 0.00000 0.00001 0.00001 1.71370 A101 1.90760 -0.00001 0.00000 -0.00006 -0.00006 1.90754 A102 1.91094 0.00000 0.00000 0.00000 0.00000 1.91093 A103 1.87386 0.00000 0.00000 -0.00003 -0.00003 1.87383 A104 1.92648 0.00000 0.00000 0.00002 0.00002 1.92650 A105 1.94403 0.00000 0.00000 0.00005 0.00005 1.94408 A106 1.90002 0.00000 0.00000 0.00003 0.00003 1.90005 A107 1.86350 0.00000 0.00000 0.00002 0.00002 1.86352 A108 1.95160 0.00000 0.00000 0.00001 0.00001 1.95161 A109 1.94494 0.00000 0.00000 -0.00004 -0.00004 1.94490 A110 1.87642 0.00000 0.00000 0.00002 0.00002 1.87644 A111 1.92698 0.00000 0.00000 0.00000 0.00000 1.92698 A112 1.89916 0.00000 0.00000 -0.00001 -0.00001 1.89915 A113 1.66858 0.00000 0.00000 0.00002 0.00002 1.66860 D1 0.46639 0.00001 0.00000 0.00021 0.00021 0.46661 D2 2.58258 0.00000 0.00000 0.00016 0.00016 2.58274 D3 -1.61470 0.00000 0.00000 0.00012 0.00012 -1.61458 D4 -2.38051 0.00001 0.00000 0.00012 0.00012 -2.38039 D5 -0.26433 0.00000 0.00000 0.00007 0.00007 -0.26426 D6 1.82158 0.00000 0.00000 0.00002 0.00002 1.82160 D7 -0.82704 0.00000 0.00000 -0.00004 -0.00004 -0.82708 D8 -2.94207 0.00001 0.00000 -0.00001 -0.00001 -2.94208 D9 1.18242 0.00001 0.00000 0.00003 0.00003 1.18245 D10 2.03197 0.00000 0.00000 0.00003 0.00003 2.03200 D11 -0.08306 0.00000 0.00000 0.00006 0.00006 -0.08299 D12 -2.24175 0.00001 0.00000 0.00010 0.00010 -2.24165 D13 0.09358 0.00000 0.00000 0.00015 0.00015 0.09374 D14 3.11073 0.00000 0.00000 0.00018 0.00018 3.11091 D15 -2.70605 0.00000 0.00000 0.00006 0.00006 -2.70599 D16 0.31110 0.00000 0.00000 0.00009 0.00009 0.31118 D17 0.11043 -0.00001 0.00000 -0.00029 -0.00029 0.11015 D18 -1.95772 0.00000 0.00000 -0.00022 -0.00022 -1.95794 D19 2.21752 -0.00001 0.00000 -0.00024 -0.00024 2.21728 D20 -2.01450 0.00000 0.00000 -0.00020 -0.00020 -2.01470 D21 2.20053 0.00000 0.00000 -0.00014 -0.00014 2.20039 D22 0.09258 0.00000 0.00000 -0.00015 -0.00015 0.09243 D23 2.17395 0.00000 0.00000 -0.00018 -0.00018 2.17377 D24 0.10579 0.00000 0.00000 -0.00011 -0.00011 0.10568 D25 -2.00215 0.00000 0.00000 -0.00013 -0.00013 -2.00228 D26 -0.62442 0.00001 0.00000 0.00027 0.00027 -0.62415 D27 1.50575 0.00001 0.00000 0.00020 0.00020 1.50596 D28 -2.68832 0.00001 0.00000 0.00018 0.00018 -2.68815 D29 1.46193 0.00001 0.00000 0.00026 0.00026 1.46219 D30 -2.69109 0.00001 0.00000 0.00019 0.00019 -2.69089 D31 -0.60198 0.00000 0.00000 0.00017 0.00017 -0.60181 D32 -2.72749 0.00000 0.00000 0.00022 0.00022 -2.72727 D33 -0.59732 0.00001 0.00000 0.00016 0.00016 -0.59716 D34 1.49179 0.00000 0.00000 0.00013 0.00013 1.49192 D35 0.87512 -0.00001 0.00000 -0.00014 -0.00014 0.87498 D36 3.02185 -0.00001 0.00000 -0.00015 -0.00015 3.02170 D37 -1.15999 -0.00001 0.00000 -0.00014 -0.00014 -1.16013 D38 -1.23000 0.00000 0.00000 -0.00008 -0.00008 -1.23008 D39 0.91673 0.00000 0.00000 -0.00009 -0.00009 0.91663 D40 3.01808 0.00000 0.00000 -0.00009 -0.00009 3.01799 D41 2.96198 0.00000 0.00000 -0.00006 -0.00006 2.96193 D42 -1.17447 0.00001 0.00000 -0.00007 -0.00007 -1.17454 D43 0.92688 0.00000 0.00000 -0.00006 -0.00006 0.92681 D44 -0.67164 0.00001 0.00000 0.00021 0.00021 -0.67143 D45 -2.92446 0.00000 0.00000 0.00023 0.00023 -2.92423 D46 1.34263 0.00000 0.00000 0.00016 0.00016 1.34279 D47 1.34062 0.00001 0.00000 0.00022 0.00022 1.34083 D48 -0.91220 0.00000 0.00000 0.00023 0.00023 -0.91196 D49 -2.92829 0.00000 0.00000 0.00016 0.00016 -2.92813 D50 -2.81617 0.00001 0.00000 0.00022 0.00022 -2.81595 D51 1.21420 0.00000 0.00000 0.00024 0.00024 1.21443 D52 -0.80190 0.00000 0.00000 0.00017 0.00017 -0.80173 D53 3.08265 0.00000 0.00000 -0.00001 -0.00001 3.08264 D54 -1.13299 0.00000 0.00000 -0.00001 -0.00001 -1.13300 D55 0.98012 0.00000 0.00000 -0.00001 -0.00001 0.98011 D56 1.14924 0.00000 0.00000 0.00000 0.00000 1.14924 D57 -3.06640 0.00000 0.00000 0.00000 0.00000 -3.06640 D58 -0.95329 0.00000 0.00000 0.00001 0.00001 -0.95329 D59 -0.99065 0.00000 0.00000 -0.00005 -0.00005 -0.99069 D60 1.07690 0.00000 0.00000 -0.00005 -0.00005 1.07685 D61 -3.09318 0.00000 0.00000 -0.00004 -0.00004 -3.09322 D62 -0.79997 0.00000 0.00000 0.00021 0.00021 -0.79976 D63 1.29651 0.00000 0.00000 0.00018 0.00018 1.29670 D64 -2.91561 0.00000 0.00000 0.00018 0.00018 -2.91543 D65 1.04657 0.00001 0.00000 0.00025 0.00025 1.04682 D66 -3.14013 0.00000 0.00000 0.00022 0.00022 -3.13991 D67 -1.06907 0.00000 0.00000 0.00022 0.00022 -1.06885 D68 -3.05514 0.00000 0.00000 0.00024 0.00024 -3.05491 D69 -0.95867 0.00000 0.00000 0.00022 0.00022 -0.95845 D70 1.11240 0.00000 0.00000 0.00021 0.00021 1.11260 D71 -2.11939 -0.00001 0.00000 -0.00012 -0.00012 -2.11951 D72 1.17060 -0.00001 0.00000 0.00003 0.00003 1.17063 D73 0.11736 -0.00001 0.00000 -0.00014 -0.00014 0.11722 D74 -2.87584 0.00000 0.00000 0.00001 0.00001 -2.87582 D75 2.12549 0.00000 0.00000 -0.00009 -0.00009 2.12540 D76 -0.86771 0.00000 0.00000 0.00007 0.00007 -0.86764 D77 1.68000 0.00000 0.00000 -0.00018 -0.00018 1.67982 D78 -2.47772 0.00000 0.00000 -0.00022 -0.00022 -2.47794 D79 -0.43719 -0.00001 0.00000 -0.00025 -0.00025 -0.43743 D80 -1.33915 0.00000 0.00000 -0.00021 -0.00021 -1.33936 D81 0.78632 0.00000 0.00000 -0.00025 -0.00025 0.78607 D82 2.82685 -0.00001 0.00000 -0.00027 -0.00027 2.82658 D83 -2.63027 -0.00001 0.00000 0.00006 0.00006 -2.63021 D84 -0.26083 0.00000 0.00000 0.00007 0.00007 -0.26076 D85 1.71436 0.00000 0.00000 0.00011 0.00011 1.71447 D86 1.50047 0.00000 0.00000 0.00015 0.00015 1.50062 D87 -2.41328 0.00000 0.00000 0.00016 0.00016 -2.41312 D88 -0.43809 0.00000 0.00000 0.00020 0.00020 -0.43788 D89 -0.49191 -0.00001 0.00000 0.00010 0.00010 -0.49180 D90 1.87753 0.00000 0.00000 0.00011 0.00011 1.87765 D91 -2.43046 0.00000 0.00000 0.00016 0.00016 -2.43031 D92 2.29519 0.00001 0.00000 -0.00010 -0.00010 2.29509 D93 -1.86911 0.00001 0.00000 -0.00004 -0.00004 -1.86915 D94 0.11527 0.00000 0.00000 -0.00010 -0.00010 0.11517 D95 -0.99425 0.00000 0.00000 -0.00026 -0.00026 -0.99451 D96 1.12464 0.00000 0.00000 -0.00020 -0.00020 1.12444 D97 3.10902 -0.00001 0.00000 -0.00026 -0.00026 3.10876 D98 3.10306 0.00000 0.00000 0.00007 0.00007 3.10313 D99 0.93244 0.00000 0.00000 0.00006 0.00006 0.93250 D100 -1.12087 0.00000 0.00000 0.00004 0.00004 -1.12084 D101 0.73310 0.00000 0.00000 0.00005 0.00005 0.73315 D102 -1.43752 0.00000 0.00000 0.00004 0.00004 -1.43748 D103 2.79235 0.00000 0.00000 0.00001 0.00001 2.79237 D104 -1.19361 0.00000 0.00000 0.00008 0.00008 -1.19352 D105 2.91896 0.00000 0.00000 0.00007 0.00007 2.91903 D106 0.86565 0.00000 0.00000 0.00005 0.00005 0.86569 D107 -0.89336 0.00001 0.00000 0.00001 0.00001 -0.89335 D108 -2.94729 0.00000 0.00000 -0.00008 -0.00008 -2.94737 D109 1.33525 0.00000 0.00000 -0.00005 -0.00005 1.33520 D110 1.42843 0.00001 0.00000 0.00002 0.00002 1.42845 D111 -0.62550 0.00000 0.00000 -0.00007 -0.00007 -0.62557 D112 -2.62614 0.00000 0.00000 -0.00005 -0.00005 -2.62619 D113 -2.91913 0.00000 0.00000 -0.00005 -0.00005 -2.91918 D114 1.31013 -0.00001 0.00000 -0.00014 -0.00014 1.30999 D115 -0.69051 0.00000 0.00000 -0.00011 -0.00011 -0.69063 D116 -0.96290 0.00000 0.00000 0.00004 0.00004 -0.96286 D117 1.12938 0.00000 0.00000 0.00005 0.00005 1.12943 D118 -3.12940 0.00000 0.00000 0.00000 0.00000 -3.12939 D119 1.26703 0.00000 0.00000 0.00002 0.00002 1.26706 D120 -2.92387 0.00000 0.00000 0.00003 0.00003 -2.92384 D121 -0.89946 0.00000 0.00000 -0.00001 -0.00001 -0.89947 D122 -3.00564 0.00000 0.00000 0.00006 0.00006 -3.00558 D123 -0.91336 0.00000 0.00000 0.00007 0.00007 -0.91329 D124 1.11105 0.00000 0.00000 0.00003 0.00003 1.11107 D125 -2.17673 0.00000 0.00000 0.00016 0.00016 -2.17657 D126 1.90835 0.00000 0.00000 0.00017 0.00017 1.90852 D127 -0.12177 0.00000 0.00000 0.00017 0.00017 -0.12160 D128 2.66589 0.00000 0.00000 -0.00015 -0.00015 2.66575 D129 -1.51812 -0.00001 0.00000 -0.00018 -0.00018 -1.51830 D130 0.51780 0.00000 0.00000 -0.00014 -0.00014 0.51767 D131 1.08686 0.00000 0.00000 -0.00011 -0.00011 1.08675 D132 -1.04578 0.00000 0.00000 -0.00011 -0.00011 -1.04590 D133 -3.11010 0.00000 0.00000 -0.00012 -0.00012 -3.11023 D134 -0.99603 0.00000 0.00000 -0.00010 -0.00010 -0.99613 D135 -3.12868 0.00000 0.00000 -0.00010 -0.00010 -3.12878 D136 1.09019 0.00000 0.00000 -0.00012 -0.00012 1.09007 D137 -3.05151 0.00000 0.00000 -0.00009 -0.00009 -3.05161 D138 1.09903 0.00000 0.00000 -0.00010 -0.00010 1.09893 D139 -0.96529 0.00000 0.00000 -0.00011 -0.00011 -0.96540 D140 -0.99856 0.00000 0.00000 0.00009 0.00009 -0.99847 D141 1.09797 0.00000 0.00000 0.00007 0.00007 1.09804 D142 3.11966 0.00000 0.00000 0.00005 0.00005 3.11971 D143 1.13110 0.00000 0.00000 0.00011 0.00011 1.13121 D144 -3.05555 0.00000 0.00000 0.00010 0.00010 -3.05546 D145 -1.03386 0.00000 0.00000 0.00007 0.00007 -1.03378 D146 -3.08725 0.00000 0.00000 0.00010 0.00010 -3.08715 D147 -0.99072 0.00000 0.00000 0.00008 0.00008 -0.99064 D148 1.03097 0.00000 0.00000 0.00006 0.00006 1.03104 D149 -1.36667 -0.00001 0.00000 -0.00012 -0.00012 -1.36679 D150 0.76725 0.00000 0.00000 0.00001 0.00001 0.76726 D151 2.81606 0.00000 0.00000 0.00000 0.00000 2.81606 D152 2.80986 -0.00001 0.00000 -0.00010 -0.00010 2.80976 D153 -1.33940 0.00000 0.00000 0.00003 0.00003 -1.33938 D154 0.70941 0.00000 0.00000 0.00002 0.00002 0.70942 D155 0.82313 -0.00001 0.00000 -0.00007 -0.00007 0.82305 D156 2.95705 0.00000 0.00000 0.00005 0.00005 2.95710 D157 -1.27733 0.00001 0.00000 0.00004 0.00004 -1.27729 D158 -1.05954 0.00000 0.00000 0.00049 0.00049 -1.05905 D159 1.06664 0.00000 0.00000 0.00048 0.00048 1.06712 D160 -3.11831 0.00000 0.00000 0.00049 0.00049 -3.11782 D161 3.00893 0.00000 0.00000 0.00044 0.00044 3.00937 D162 -1.14808 0.00000 0.00000 0.00043 0.00043 -1.14765 D163 0.95015 0.00000 0.00000 0.00044 0.00044 0.95059 D164 0.93058 0.00000 0.00000 0.00046 0.00046 0.93103 D165 3.05675 0.00000 0.00000 0.00045 0.00045 3.05720 D166 -1.12820 0.00000 0.00000 0.00046 0.00046 -1.12774 D167 -0.43074 0.00000 0.00000 -0.00013 -0.00013 -0.43086 D168 1.68141 0.00000 0.00000 -0.00014 -0.00014 1.68127 D169 -2.54169 0.00000 0.00000 -0.00013 -0.00013 -2.54183 D170 0.84279 0.00000 0.00000 0.00005 0.00005 0.84283 D171 2.89062 0.00000 0.00000 0.00009 0.00009 2.89071 D172 -1.26270 0.00000 0.00000 0.00005 0.00005 -1.26265 D173 -1.25989 0.00000 0.00000 0.00008 0.00008 -1.25981 D174 0.78795 0.00000 0.00000 0.00012 0.00012 0.78807 D175 2.91781 0.00000 0.00000 0.00009 0.00009 2.91789 D176 2.91048 0.00000 0.00000 0.00000 0.00000 2.91048 D177 -1.32487 0.00000 0.00000 0.00005 0.00005 -1.32482 D178 0.80499 0.00000 0.00000 0.00001 0.00001 0.80500 D179 -0.83872 0.00000 0.00000 0.00005 0.00005 -0.83867 D180 -2.93557 0.00000 0.00000 0.00002 0.00002 -2.93555 D181 1.27822 0.00000 0.00000 0.00001 0.00001 1.27823 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-4.170016D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5255 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3402 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5604 -DE/DX = 0.0 ! ! R5 R(2,24) 1.0893 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0968 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5486 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0928 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0893 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5719 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5682 -DE/DX = 0.0 ! ! R12 R(4,28) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,17) 1.5323 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5494 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5429 -DE/DX = 0.0 ! ! R16 R(6,29) 1.0895 -DE/DX = 0.0 ! ! R17 R(6,30) 1.0959 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0869 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5805 -DE/DX = 0.0 ! ! R21 R(8,32) 1.0934 -DE/DX = 0.0 ! ! R22 R(8,33) 1.091 -DE/DX = 0.0 ! ! R23 R(9,15) 1.5468 -DE/DX = 0.0 ! ! R24 R(9,19) 1.225 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R26 R(10,15) 1.5916 -DE/DX = 0.0 ! ! R27 R(10,34) 1.0983 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5414 -DE/DX = 0.0 ! ! R29 R(11,20) 1.8932 -DE/DX = 0.0 ! ! R30 R(11,23) 1.8738 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5267 -DE/DX = 0.0 ! ! R32 R(12,35) 1.0981 -DE/DX = 0.0 ! ! R33 R(12,36) 1.0932 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5246 -DE/DX = 0.0 ! ! R35 R(13,37) 1.0928 -DE/DX = 0.0 ! ! R36 R(13,38) 1.0964 -DE/DX = 0.0 ! ! R37 R(14,15) 1.5698 -DE/DX = 0.0 ! ! R38 R(14,39) 1.0976 -DE/DX = 0.0 ! ! R39 R(14,40) 1.0972 -DE/DX = 0.0 ! ! R40 R(15,16) 1.5432 -DE/DX = 0.0 ! ! R41 R(16,41) 1.0947 -DE/DX = 0.0 ! ! R42 R(16,42) 1.0852 -DE/DX = 0.0 ! ! R43 R(16,43) 1.0944 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0954 -DE/DX = 0.0 ! ! R45 R(17,45) 1.0953 -DE/DX = 0.0 ! ! R46 R(17,46) 1.089 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0911 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0948 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0959 -DE/DX = 0.0 ! ! R50 R(20,21) 1.8418 -DE/DX = 0.0 ! ! R51 R(21,22) 1.5227 -DE/DX = 0.0 ! ! R52 R(21,50) 1.0934 -DE/DX = 0.0 ! ! R53 R(21,51) 1.0946 -DE/DX = 0.0 ! ! R54 R(22,23) 1.8274 -DE/DX = 0.0 ! ! R55 R(22,52) 1.094 -DE/DX = 0.0 ! ! R56 R(22,53) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6158 -DE/DX = 0.0 ! ! A2 A(2,1,7) 127.1752 -DE/DX = 0.0 ! ! A3 A(5,1,7) 123.9051 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.8476 -DE/DX = 0.0 ! ! A5 A(1,2,24) 112.6363 -DE/DX = 0.0 ! ! A6 A(1,2,25) 109.9058 -DE/DX = 0.0 ! ! A7 A(3,2,24) 111.8856 -DE/DX = 0.0 ! ! A8 A(3,2,25) 111.3716 -DE/DX = 0.0 ! ! A9 A(24,2,25) 107.2462 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.7406 -DE/DX = 0.0 ! ! A11 A(2,3,26) 111.6045 -DE/DX = 0.0 ! ! A12 A(2,3,27) 111.6169 -DE/DX = 0.0 ! ! A13 A(4,3,26) 110.0865 -DE/DX = 0.0 ! ! A14 A(4,3,27) 111.957 -DE/DX = 0.0 ! ! A15 A(26,3,27) 107.8569 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.4311 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.6341 -DE/DX = 0.0 ! ! A18 A(3,4,28) 112.1668 -DE/DX = 0.0 ! ! A19 A(5,4,6) 113.7249 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.2968 -DE/DX = 0.0 ! ! A21 A(6,4,28) 106.701 -DE/DX = 0.0 ! ! A22 A(1,5,4) 95.8186 -DE/DX = 0.0 ! ! A23 A(1,5,17) 116.8243 -DE/DX = 0.0 ! ! A24 A(1,5,18) 112.415 -DE/DX = 0.0 ! ! A25 A(4,5,17) 114.4512 -DE/DX = 0.0 ! ! A26 A(4,5,18) 110.6073 -DE/DX = 0.0 ! ! A27 A(17,5,18) 106.587 -DE/DX = 0.0 ! ! A28 A(4,6,9) 117.117 -DE/DX = 0.0 ! ! A29 A(4,6,29) 109.923 -DE/DX = 0.0 ! ! A30 A(4,6,30) 106.3088 -DE/DX = 0.0 ! ! A31 A(9,6,29) 111.8495 -DE/DX = 0.0 ! ! A32 A(9,6,30) 103.8013 -DE/DX = 0.0 ! ! A33 A(29,6,30) 107.0356 -DE/DX = 0.0 ! ! A34 A(1,7,8) 125.8226 -DE/DX = 0.0 ! ! A35 A(1,7,31) 117.8201 -DE/DX = 0.0 ! ! A36 A(8,7,31) 116.0032 -DE/DX = 0.0 ! ! A37 A(7,8,10) 115.2664 -DE/DX = 0.0 ! ! A38 A(7,8,32) 110.2792 -DE/DX = 0.0 ! ! A39 A(7,8,33) 109.6518 -DE/DX = 0.0 ! ! A40 A(10,8,32) 107.3869 -DE/DX = 0.0 ! ! A41 A(10,8,33) 107.3965 -DE/DX = 0.0 ! ! A42 A(32,8,33) 106.4572 -DE/DX = 0.0 ! ! A43 A(6,9,15) 124.3152 -DE/DX = 0.0 ! ! A44 A(6,9,19) 117.7834 -DE/DX = 0.0 ! ! A45 A(15,9,19) 117.382 -DE/DX = 0.0 ! ! A46 A(8,10,11) 110.3101 -DE/DX = 0.0 ! ! A47 A(8,10,15) 116.5444 -DE/DX = 0.0 ! ! A48 A(8,10,34) 107.0235 -DE/DX = 0.0 ! ! A49 A(11,10,15) 116.4828 -DE/DX = 0.0 ! ! A50 A(11,10,34) 102.7549 -DE/DX = 0.0 ! ! A51 A(15,10,34) 101.8723 -DE/DX = 0.0 ! ! A52 A(10,11,12) 111.6984 -DE/DX = 0.0 ! ! A53 A(10,11,20) 114.8739 -DE/DX = 0.0 ! ! A54 A(10,11,23) 106.6136 -DE/DX = 0.0 ! ! A55 A(12,11,20) 108.6829 -DE/DX = 0.0 ! ! A56 A(12,11,23) 108.186 -DE/DX = 0.0 ! ! A57 A(20,11,23) 106.4472 -DE/DX = 0.0 ! ! A58 A(11,12,13) 112.3392 -DE/DX = 0.0 ! ! A59 A(11,12,35) 107.8608 -DE/DX = 0.0 ! ! A60 A(11,12,36) 109.1944 -DE/DX = 0.0 ! ! A61 A(13,12,35) 108.7837 -DE/DX = 0.0 ! ! A62 A(13,12,36) 111.4178 -DE/DX = 0.0 ! ! A63 A(35,12,36) 107.0418 -DE/DX = 0.0 ! ! A64 A(12,13,14) 108.8778 -DE/DX = 0.0 ! ! A65 A(12,13,37) 110.6638 -DE/DX = 0.0 ! ! A66 A(12,13,38) 109.5644 -DE/DX = 0.0 ! ! A67 A(14,13,37) 110.9462 -DE/DX = 0.0 ! ! A68 A(14,13,38) 109.3365 -DE/DX = 0.0 ! ! A69 A(37,13,38) 107.4272 -DE/DX = 0.0 ! ! A70 A(13,14,15) 115.8697 -DE/DX = 0.0 ! ! A71 A(13,14,39) 108.132 -DE/DX = 0.0 ! ! A72 A(13,14,40) 111.0364 -DE/DX = 0.0 ! ! A73 A(15,14,39) 107.0584 -DE/DX = 0.0 ! ! A74 A(15,14,40) 108.2715 -DE/DX = 0.0 ! ! A75 A(39,14,40) 105.9515 -DE/DX = 0.0 ! ! A76 A(9,15,10) 112.7075 -DE/DX = 0.0 ! ! A77 A(9,15,14) 104.9671 -DE/DX = 0.0 ! ! A78 A(9,15,16) 114.1077 -DE/DX = 0.0 ! ! A79 A(10,15,14) 111.3872 -DE/DX = 0.0 ! ! A80 A(10,15,16) 108.9104 -DE/DX = 0.0 ! ! A81 A(14,15,16) 104.4127 -DE/DX = 0.0 ! ! A82 A(15,16,41) 110.7477 -DE/DX = 0.0 ! ! A83 A(15,16,42) 113.3647 -DE/DX = 0.0 ! ! A84 A(15,16,43) 109.5422 -DE/DX = 0.0 ! ! A85 A(41,16,42) 108.1888 -DE/DX = 0.0 ! ! A86 A(41,16,43) 107.1386 -DE/DX = 0.0 ! ! A87 A(42,16,43) 107.6243 -DE/DX = 0.0 ! ! A88 A(5,17,44) 109.8133 -DE/DX = 0.0 ! ! A89 A(5,17,45) 110.6263 -DE/DX = 0.0 ! ! A90 A(5,17,46) 113.6369 -DE/DX = 0.0 ! ! A91 A(44,17,45) 107.4703 -DE/DX = 0.0 ! ! A92 A(44,17,46) 107.5234 -DE/DX = 0.0 ! ! A93 A(45,17,46) 107.5339 -DE/DX = 0.0 ! ! A94 A(5,18,47) 113.6055 -DE/DX = 0.0 ! ! A95 A(5,18,48) 109.6424 -DE/DX = 0.0 ! ! A96 A(5,18,49) 110.373 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.3645 -DE/DX = 0.0 ! ! A98 A(47,18,49) 107.8068 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.8464 -DE/DX = 0.0 ! ! A100 A(11,20,21) 98.1868 -DE/DX = 0.0 ! ! A101 A(20,21,22) 109.2972 -DE/DX = 0.0 ! ! A102 A(20,21,50) 109.4885 -DE/DX = 0.0 ! ! A103 A(20,21,51) 107.3642 -DE/DX = 0.0 ! ! A104 A(22,21,50) 110.3792 -DE/DX = 0.0 ! ! A105 A(22,21,51) 111.3849 -DE/DX = 0.0 ! ! A106 A(50,21,51) 108.8632 -DE/DX = 0.0 ! ! A107 A(21,22,23) 106.7706 -DE/DX = 0.0 ! ! A108 A(21,22,52) 111.8187 -DE/DX = 0.0 ! ! A109 A(21,22,53) 111.437 -DE/DX = 0.0 ! ! A110 A(23,22,52) 107.511 -DE/DX = 0.0 ! ! A111 A(23,22,53) 110.4076 -DE/DX = 0.0 ! ! A112 A(52,22,53) 108.8139 -DE/DX = 0.0 ! ! A113 A(11,23,22) 95.6027 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 26.7223 -DE/DX = 0.0 ! ! D2 D(5,1,2,24) 147.9707 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -92.5154 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -136.3934 -DE/DX = 0.0 ! ! D5 D(7,1,2,24) -15.1451 -DE/DX = 0.0 ! ! D6 D(7,1,2,25) 104.3689 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -47.3862 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -168.5683 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) 67.7475 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 116.4233 -DE/DX = 0.0 ! ! D11 D(7,1,5,17) -4.7588 -DE/DX = 0.0 ! ! D12 D(7,1,5,18) -128.443 -DE/DX = 0.0 ! ! D13 D(2,1,7,8) 5.3618 -DE/DX = 0.0 ! ! D14 D(2,1,7,31) 178.2319 -DE/DX = 0.0 ! ! D15 D(5,1,7,8) -155.0455 -DE/DX = 0.0 ! ! D16 D(5,1,7,31) 17.8246 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 6.3275 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) -112.1692 -DE/DX = 0.0 ! ! D19 D(1,2,3,27) 127.0543 -DE/DX = 0.0 ! ! D20 D(24,2,3,4) -115.4224 -DE/DX = 0.0 ! ! D21 D(24,2,3,26) 126.081 -DE/DX = 0.0 ! ! D22 D(24,2,3,27) 5.3045 -DE/DX = 0.0 ! ! D23 D(25,2,3,4) 124.5582 -DE/DX = 0.0 ! ! D24 D(25,2,3,26) 6.0615 -DE/DX = 0.0 ! ! D25 D(25,2,3,27) -114.715 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -35.7764 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) 86.2733 -DE/DX = 0.0 ! ! D28 D(2,3,4,28) -154.0296 -DE/DX = 0.0 ! ! D29 D(26,3,4,5) 83.7623 -DE/DX = 0.0 ! ! D30 D(26,3,4,6) -154.188 -DE/DX = 0.0 ! ! D31 D(26,3,4,28) -34.4908 -DE/DX = 0.0 ! ! D32 D(27,3,4,5) -156.2734 -DE/DX = 0.0 ! ! D33 D(27,3,4,6) -34.2238 -DE/DX = 0.0 ! ! D34 D(27,3,4,28) 85.4734 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.1405 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 173.1391 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -66.4626 -DE/DX = 0.0 ! ! D38 D(6,4,5,1) -70.4739 -DE/DX = 0.0 ! ! D39 D(6,4,5,17) 52.5247 -DE/DX = 0.0 ! ! D40 D(6,4,5,18) 172.9231 -DE/DX = 0.0 ! ! D41 D(28,4,5,1) 169.7092 -DE/DX = 0.0 ! ! D42 D(28,4,5,17) -67.2922 -DE/DX = 0.0 ! ! D43 D(28,4,5,18) 53.1062 -DE/DX = 0.0 ! ! D44 D(3,4,6,9) -38.4824 -DE/DX = 0.0 ! ! D45 D(3,4,6,29) -167.5591 -DE/DX = 0.0 ! ! D46 D(3,4,6,30) 76.9272 -DE/DX = 0.0 ! ! D47 D(5,4,6,9) 76.8117 -DE/DX = 0.0 ! ! D48 D(5,4,6,29) -52.265 -DE/DX = 0.0 ! ! D49 D(5,4,6,30) -167.7788 -DE/DX = 0.0 ! ! D50 D(28,4,6,9) -161.3548 -DE/DX = 0.0 ! ! D51 D(28,4,6,29) 69.5685 -DE/DX = 0.0 ! ! D52 D(28,4,6,30) -45.9453 -DE/DX = 0.0 ! ! D53 D(1,5,17,44) 176.623 -DE/DX = 0.0 ! ! D54 D(1,5,17,45) -64.9155 -DE/DX = 0.0 ! ! D55 D(1,5,17,46) 56.1568 -DE/DX = 0.0 ! ! D56 D(4,5,17,44) 65.8465 -DE/DX = 0.0 ! ! D57 D(4,5,17,45) -175.692 -DE/DX = 0.0 ! ! D58 D(4,5,17,46) -54.6198 -DE/DX = 0.0 ! ! D59 D(18,5,17,44) -56.7598 -DE/DX = 0.0 ! ! D60 D(18,5,17,45) 61.7017 -DE/DX = 0.0 ! ! D61 D(18,5,17,46) -177.226 -DE/DX = 0.0 ! ! D62 D(1,5,18,47) -45.8346 -DE/DX = 0.0 ! ! D63 D(1,5,18,48) 74.2847 -DE/DX = 0.0 ! ! D64 D(1,5,18,49) -167.0522 -DE/DX = 0.0 ! ! D65 D(4,5,18,47) 59.9643 -DE/DX = 0.0 ! ! D66 D(4,5,18,48) -179.9164 -DE/DX = 0.0 ! ! D67 D(4,5,18,49) -61.2532 -DE/DX = 0.0 ! ! D68 D(17,5,18,47) -175.0468 -DE/DX = 0.0 ! ! D69 D(17,5,18,48) -54.9275 -DE/DX = 0.0 ! ! D70 D(17,5,18,49) 63.7356 -DE/DX = 0.0 ! ! D71 D(4,6,9,15) -121.4319 -DE/DX = 0.0 ! ! D72 D(4,6,9,19) 67.0703 -DE/DX = 0.0 ! ! D73 D(29,6,9,15) 6.7244 -DE/DX = 0.0 ! ! D74 D(29,6,9,19) -164.7734 -DE/DX = 0.0 ! ! D75 D(30,6,9,15) 121.7815 -DE/DX = 0.0 ! ! D76 D(30,6,9,19) -49.7162 -DE/DX = 0.0 ! ! D77 D(1,7,8,10) 96.2569 -DE/DX = 0.0 ! ! D78 D(1,7,8,32) -141.9626 -DE/DX = 0.0 ! ! D79 D(1,7,8,33) -25.0489 -DE/DX = 0.0 ! ! D80 D(31,7,8,10) -76.7277 -DE/DX = 0.0 ! ! D81 D(31,7,8,32) 45.0528 -DE/DX = 0.0 ! ! D82 D(31,7,8,33) 161.9666 -DE/DX = 0.0 ! ! D83 D(7,8,10,11) -150.7034 -DE/DX = 0.0 ! ! D84 D(7,8,10,15) -14.9446 -DE/DX = 0.0 ! ! D85 D(7,8,10,34) 98.2255 -DE/DX = 0.0 ! ! D86 D(32,8,10,11) 85.9706 -DE/DX = 0.0 ! ! D87 D(32,8,10,15) -138.2706 -DE/DX = 0.0 ! ! D88 D(32,8,10,34) -25.1005 -DE/DX = 0.0 ! ! D89 D(33,8,10,11) -28.1841 -DE/DX = 0.0 ! ! D90 D(33,8,10,15) 107.5747 -DE/DX = 0.0 ! ! D91 D(33,8,10,34) -139.2552 -DE/DX = 0.0 ! ! D92 D(6,9,15,10) 131.5046 -DE/DX = 0.0 ! ! D93 D(6,9,15,14) -107.092 -DE/DX = 0.0 ! ! D94 D(6,9,15,16) 6.6045 -DE/DX = 0.0 ! ! D95 D(19,9,15,10) -56.9663 -DE/DX = 0.0 ! ! D96 D(19,9,15,14) 64.4371 -DE/DX = 0.0 ! ! D97 D(19,9,15,16) 178.1336 -DE/DX = 0.0 ! ! D98 D(8,10,11,12) 177.7922 -DE/DX = 0.0 ! ! D99 D(8,10,11,20) 53.425 -DE/DX = 0.0 ! ! D100 D(8,10,11,23) -64.2212 -DE/DX = 0.0 ! ! D101 D(15,10,11,12) 42.0035 -DE/DX = 0.0 ! ! D102 D(15,10,11,20) -82.3638 -DE/DX = 0.0 ! ! D103 D(15,10,11,23) 159.99 -DE/DX = 0.0 ! ! D104 D(34,10,11,12) -68.3885 -DE/DX = 0.0 ! ! D105 D(34,10,11,20) 167.2442 -DE/DX = 0.0 ! ! D106 D(34,10,11,23) 49.598 -DE/DX = 0.0 ! ! D107 D(8,10,15,9) -51.1858 -DE/DX = 0.0 ! ! D108 D(8,10,15,14) -168.8673 -DE/DX = 0.0 ! ! D109 D(8,10,15,16) 76.5044 -DE/DX = 0.0 ! ! D110 D(11,10,15,9) 81.843 -DE/DX = 0.0 ! ! D111 D(11,10,15,14) -35.8385 -DE/DX = 0.0 ! ! D112 D(11,10,15,16) -150.4668 -DE/DX = 0.0 ! ! D113 D(34,10,15,9) -167.2537 -DE/DX = 0.0 ! ! D114 D(34,10,15,14) 75.0649 -DE/DX = 0.0 ! ! D115 D(34,10,15,16) -39.5634 -DE/DX = 0.0 ! ! D116 D(10,11,12,13) -55.1701 -DE/DX = 0.0 ! ! D117 D(10,11,12,35) 64.7088 -DE/DX = 0.0 ! ! D118 D(10,11,12,36) -179.3013 -DE/DX = 0.0 ! ! D119 D(20,11,12,13) 72.5957 -DE/DX = 0.0 ! ! D120 D(20,11,12,35) -167.5254 -DE/DX = 0.0 ! ! D121 D(20,11,12,36) -51.5355 -DE/DX = 0.0 ! ! D122 D(23,11,12,13) -172.2105 -DE/DX = 0.0 ! ! D123 D(23,11,12,35) -52.3317 -DE/DX = 0.0 ! ! D124 D(23,11,12,36) 63.6583 -DE/DX = 0.0 ! ! D125 D(10,11,20,21) -124.7172 -DE/DX = 0.0 ! ! D126 D(12,11,20,21) 109.3406 -DE/DX = 0.0 ! ! D127 D(23,11,20,21) -6.9769 -DE/DX = 0.0 ! ! D128 D(10,11,23,22) 152.7444 -DE/DX = 0.0 ! ! D129 D(12,11,23,22) -86.9819 -DE/DX = 0.0 ! ! D130 D(20,11,23,22) 29.668 -DE/DX = 0.0 ! ! D131 D(11,12,13,14) 62.2727 -DE/DX = 0.0 ! ! D132 D(11,12,13,37) -59.919 -DE/DX = 0.0 ! ! D133 D(11,12,13,38) -178.1957 -DE/DX = 0.0 ! ! D134 D(35,12,13,14) -57.0683 -DE/DX = 0.0 ! ! D135 D(35,12,13,37) -179.2601 -DE/DX = 0.0 ! ! D136 D(35,12,13,38) 62.4632 -DE/DX = 0.0 ! ! D137 D(36,12,13,14) -174.8387 -DE/DX = 0.0 ! ! D138 D(36,12,13,37) 62.9696 -DE/DX = 0.0 ! ! D139 D(36,12,13,38) -55.3072 -DE/DX = 0.0 ! ! D140 D(12,13,14,15) -57.2134 -DE/DX = 0.0 ! ! D141 D(12,13,14,39) 62.9089 -DE/DX = 0.0 ! ! D142 D(12,13,14,40) 178.7436 -DE/DX = 0.0 ! ! D143 D(37,13,14,15) 64.8073 -DE/DX = 0.0 ! ! D144 D(37,13,14,39) -175.0704 -DE/DX = 0.0 ! ! D145 D(37,13,14,40) -59.2357 -DE/DX = 0.0 ! ! D146 D(38,13,14,15) -176.8866 -DE/DX = 0.0 ! ! D147 D(38,13,14,39) -56.7643 -DE/DX = 0.0 ! ! D148 D(38,13,14,40) 59.0704 -DE/DX = 0.0 ! ! D149 D(13,14,15,9) -78.3046 -DE/DX = 0.0 ! ! D150 D(13,14,15,10) 43.9601 -DE/DX = 0.0 ! ! D151 D(13,14,15,16) 161.3483 -DE/DX = 0.0 ! ! D152 D(39,14,15,9) 160.993 -DE/DX = 0.0 ! ! D153 D(39,14,15,10) -76.7422 -DE/DX = 0.0 ! ! D154 D(39,14,15,16) 40.6459 -DE/DX = 0.0 ! ! D155 D(40,14,15,9) 47.1617 -DE/DX = 0.0 ! ! D156 D(40,14,15,10) 169.4265 -DE/DX = 0.0 ! ! D157 D(40,14,15,16) -73.1854 -DE/DX = 0.0 ! ! D158 D(9,15,16,41) -60.7069 -DE/DX = 0.0 ! ! D159 D(9,15,16,42) 61.1141 -DE/DX = 0.0 ! ! D160 D(9,15,16,43) -178.6661 -DE/DX = 0.0 ! ! D161 D(10,15,16,41) 172.3988 -DE/DX = 0.0 ! ! D162 D(10,15,16,42) -65.7802 -DE/DX = 0.0 ! ! D163 D(10,15,16,43) 54.4396 -DE/DX = 0.0 ! ! D164 D(14,15,16,41) 53.3181 -DE/DX = 0.0 ! ! D165 D(14,15,16,42) 175.1391 -DE/DX = 0.0 ! ! D166 D(14,15,16,43) -64.6411 -DE/DX = 0.0 ! ! D167 D(11,20,21,22) -24.6794 -DE/DX = 0.0 ! ! D168 D(11,20,21,50) 96.3378 -DE/DX = 0.0 ! ! D169 D(11,20,21,51) -145.6282 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 48.288 -DE/DX = 0.0 ! ! D171 D(20,21,22,52) 165.6204 -DE/DX = 0.0 ! ! D172 D(20,21,22,53) -72.3477 -DE/DX = 0.0 ! ! D173 D(50,21,22,23) -72.1862 -DE/DX = 0.0 ! ! D174 D(50,21,22,52) 45.1462 -DE/DX = 0.0 ! ! D175 D(50,21,22,53) 167.1781 -DE/DX = 0.0 ! ! D176 D(51,21,22,23) 166.7583 -DE/DX = 0.0 ! ! D177 D(51,21,22,52) -75.9093 -DE/DX = 0.0 ! ! D178 D(51,21,22,53) 46.1226 -DE/DX = 0.0 ! ! D179 D(21,22,23,11) -48.0551 -DE/DX = 0.0 ! ! D180 D(52,22,23,11) -168.1957 -DE/DX = 0.0 ! ! D181 D(53,22,23,11) 73.2365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-1\Freq\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\13- Mar-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\18_nmr_jq411_benzene\\0,1\C,4.480359741,-4.7851095903,4. 3613586418\C,5.5486564884,-5.8503752381,4.1536534865\C,4.8445394698,-6 .9155046116,3.2567639291\C,3.4848194767,-6.261688806,2.9078560368\C,3. 1325726375,-5.487440357,4.2296678723\C,3.5945769163,-5.3377042442,1.64 55919383\C,4.6397212224,-3.4558132121,4.3008926645\C,5.8956111778,-2.7 394396761,3.9014619373\C,4.8795118,-4.4961021337,1.4996663785\C,5.9640 724655,-2.2911180758,2.387440264\C,7.4566798736,-2.2600914038,1.894444 2523\C,7.5568367535,-1.8791407762,0.40423872\C,6.7184262812,-2.7931798 175,-0.485998315\C,5.2508554002,-2.6476979778,-0.0992309789\C,4.904485 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