Gaussian 09 GINC-KIMIK2024 CBGUSER 000103636 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.2910999999998 1 1 AuxInfo=1/0/N:12,13,21,15,16,23,24,10,11,20,22,14,7,8,17,18,9,19,5,6,2,3,4,1/E:(1,2)(4,5)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42SNNNN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;s2s3;s7;s8;s2;s3;s5s9;s10;s11s15;s4;s1s17;s1s4s6;s17;s4;s18;s20;s22s23;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21264.inp" -scrdir="/scratch/" chk=000103636.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 20 20 21 21 21 22 22 23 23 24 18 19 7 9 12 8 9 13 17 19 21 6 14 19 8 10 11 14 15 25 16 26 27 28 29 30 31 32 33 16 34 35 18 20 22 23 36 37 38 39 24 40 24 41 42 1.7805 1.7897 1.3798 1.3286 1.4528 1.3798 1.3286 1.4529 1.4062 1.3887 1.4502 1.3901 1.2944 1.2887 1.397 1.3899 1.3898 1.3997 1.4022 1.0823 1.4023 1.0823 1.0938 1.0934 1.0921 1.0929 1.0929 1.0918 1.1051 1.4111 1.0878 1.0878 1.4066 1.3918 1.3871 1.3993 1.0833 1.0944 1.0954 1.0915 1.3933 1.085 1.4004 1.0869 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 18 7 7 9 8 8 9 17 17 19 6 5 2 2 8 3 3 7 2 2 3 7 7 15 8 8 16 2 2 2 27 27 28 3 3 3 30 30 31 5 5 9 10 10 16 11 11 15 4 4 18 1 1 17 1 1 4 17 17 23 4 4 4 37 37 38 18 18 24 20 20 24 22 22 23 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 19 9 12 12 9 13 13 19 21 21 14 19 8 10 10 7 11 11 3 14 14 15 25 25 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 33 16 34 34 15 35 35 18 20 20 17 22 22 4 6 6 23 36 36 37 38 39 38 39 39 24 40 40 24 41 41 23 42 42 90.6503 109.3409 125.1063 125.5527 109.3359 125.1118 125.5523 114.0918 119.8774 126.0308 110.6974 110.3786 106.1299 131.348 122.5221 106.1439 131.3409 122.5152 109.0494 125.4658 125.4848 115.6241 122.5617 121.814 115.6282 122.5462 121.8252 109.6102 108.8523 111.3703 109.7592 107.8372 109.3965 110.8168 110.3425 109.0092 107.0919 108.7893 110.7727 124.6181 120.5464 114.7968 121.8554 119.1427 119.0019 121.855 119.1439 119.0011 113.7109 127.4704 118.8187 110.6561 126.9893 122.3547 110.891 117.5935 131.5155 119.4598 123.17 117.3697 110.0414 110.8745 115.092 110.093 105.8215 104.6631 118.248 121.4763 120.2757 120.7381 119.6846 119.5772 120.3807 119.8928 119.7265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 18 18 9 9 12 12 7 7 12 12 7 7 7 9 9 9 9 9 13 13 8 8 13 13 8 8 8 9 9 9 19 19 21 21 17 17 21 21 17 17 17 19 19 19 14 6 6 5 5 2 2 10 10 2 2 8 8 3 3 7 7 2 2 3 3 7 7 25 25 8 8 26 26 10 10 34 34 4 4 20 20 4 4 18 18 1 1 17 17 17 17 36 36 18 18 40 40 20 20 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 18 18 19 19 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 6 14 14 19 19 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 17 22 4 6 8 10 8 10 3 14 3 14 27 28 29 27 28 29 7 11 7 11 2 14 2 14 30 31 32 30 31 32 18 20 18 20 1 6 1 6 37 38 39 37 38 39 19 9 33 1 4 3 11 3 11 15 25 15 25 16 26 16 26 5 33 5 33 16 34 16 34 15 35 15 35 11 35 11 35 1 22 1 22 23 36 23 36 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -0.0027 -179.9889 -0.0027 179.9998 0.0059 179.9965 179.9962 -0.0133 -0.0145 179.947 179.9953 -0.0432 137.363 -102.5789 18.1147 -42.6484 77.4098 -161.8967 -0.0134 179.9878 -179.9923 0.0088 0.0174 -179.944 179.9963 0.0348 20.2336 138.678 -99.4651 -159.742 -41.2976 80.5593 -0.01 179.9915 -179.9053 0.0962 0.0076 -179.9953 179.8953 -0.1075 -114.8491 123.1121 4.5753 65.269 -56.7697 -175.3065 149.9935 -179.9824 -2.3636 -179.999 0.0041 0.0045 -179.9966 -179.9872 0.0118 -179.9912 0.1961 -0.0019 -179.8146 179.9878 0.2002 -0.0109 -179.7985 150.0389 -27.7021 -30.0058 152.2531 -0.0079 -179.9583 179.8064 -0.144 0.001 -179.9532 179.7903 -0.1639 0.0086 179.9628 179.959 -0.0867 0.0076 179.9945 -179.9938 -0.0068 179.9982 0.2585 -0.0002 -179.74 -179.9993 -0.0057 0.016 -179.9904 -0.0024 -179.9325 179.7523 -0.1777 -0.0183 179.9761 179.988 -0.0176 0.0119 -179.9825 179.942 -0.0524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 233 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86462 LenC2= 13778 LenP2D= 42718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.30D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00194 0.00664 0.00806 0.01060 0.01382 0.01461 0.01665 0.01815 0.01849 0.01986 0.02006 0.02011 0.02018 0.02065 0.02072 0.02092 0.02108 0.02120 0.02134 0.02147 0.02154 0.02161 0.02170 0.02196 0.02213 0.02238 0.02353 0.02440 0.02730 0.02896 0.03578 0.05010 0.07395 0.07632 0.07667 0.07678 0.07709 0.08180 0.14730 0.15769 0.15935 0.15971 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16033 0.16049 0.16176 0.16276 0.16437 0.16738 0.21549 0.21996 0.22009 0.22594 0.22646 0.23396 0.24431 0.24489 0.24842 0.24975 0.24983 0.25031 0.25075 0.25155 0.26433 0.26680 0.27260 0.28976 0.32284 0.33579 0.34146 0.34392 0.34421 0.34443 0.34531 0.34552 0.34555 0.34727 0.34942 0.35066 0.35092 0.35180 0.35245 0.35416 0.35628 0.35712 0.35720 0.36925 0.37948 0.38272 0.38559 0.39385 0.41957 0.42087 0.42812 0.43660 0.43834 0.44434 0.44841 0.45086 0.45188 0.45989 0.46529 0.46912 0.47198 0.48075 0.48475 0.50024 0.52683 0.57209 0.58765 0.69246 0.75669 RFO step: Lambda=-2.55212292D-09. 1 2 0.00062109 0.00000032 0.00000029 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.42805 3.43945 2.66646 2.62813 2.78380 2.66616 2.61908 2.78454 2.68709 2.61944 2.79553 2.60163 2.53410 2.53977 2.69294 2.66291 2.66177 2.70979 2.66602 2.06628 2.66562 2.06632 2.08310 2.08518 2.07700 2.08456 2.07509 2.08689 2.07717 2.69192 2.06752 2.06748 2.68428 2.66933 2.65582 2.66556 2.06658 2.08737 2.07200 2.08465 2.67092 2.06691 2.68038 2.06785 2.06736 1.56806 1.90863 2.19054 2.18401 1.90449 2.15293 2.22492 2.00724 2.09524 2.17907 1.96094 2.07835 1.85973 2.30404 2.11941 1.87042 2.28696 2.12579 1.88147 2.13298 2.26859 2.03914 2.13756 2.10647 2.03798 2.13134 2.11386 1.93060 1.93774 1.89834 1.91245 1.88842 1.89522 1.90788 1.90065 1.91966 1.92043 1.90567 1.90955 2.14072 2.09059 2.05183 2.12355 2.07990 2.07973 2.12049 2.08287 2.07982 1.97427 2.20720 2.10172 1.93611 2.22580 2.12128 1.93883 2.00260 2.34087 2.06237 2.12038 2.10041 1.92149 1.90705 1.90510 1.89987 1.90824 1.92210 2.05888 2.11725 2.10705 2.11471 2.08167 2.08681 2.10740 2.08485 2.09094 -0.00706 3.13617 0.01754 3.12044 0.00595 -3.13696 -3.13021 0.01007 -0.00204 3.12305 3.13414 -0.02395 2.21893 -1.93712 0.14722 -0.91639 1.21074 -2.98810 0.00644 -3.13953 -3.09375 0.04347 -0.00278 -3.12615 3.09524 -0.02814 0.89620 2.99481 -1.19595 -2.19609 -0.09749 1.99495 0.01927 -3.12361 -3.06385 0.07646 -0.02429 -3.11691 3.05562 -0.03700 -1.24284 2.95472 0.85186 1.96334 -0.12230 -2.22515 3.00512 3.06511 -0.06523 2.89668 -0.29522 -0.00749 3.13798 3.13525 -0.00246 -3.13795 0.00806 0.00216 -3.13501 -3.13560 0.00824 0.00108 -3.13827 3.00364 -0.14897 -0.15845 2.97212 -0.00065 -3.14092 3.13660 -0.00366 0.00044 -3.14135 3.13981 -0.00197 -0.00065 3.14113 3.13962 -0.00179 -0.00486 3.13521 3.13794 -0.00518 -3.13612 0.01332 0.00410 -3.12965 -3.14115 0.00028 0.00224 -3.13952 -0.00032 -3.13908 3.13352 -0.00523 0.00159 3.14107 -3.13984 -0.00035 -0.00257 3.14114 3.13618 -0.00330 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00011 -0.00013 -0.00010 -0.00014 -0.00016 -0.00013 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00014 0.00017 0.00015 0.00018 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00004 0.00002 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00004 0.00005 0.00006 0.00000 0.00000 -0.00006 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00007 0.00000 -0.00008 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 -0.00006 -0.00008 0.00001 -0.00002 0.00010 0.00007 0.00017 0.00016 0.00018 0.00006 0.00005 0.00007 0.00006 0.00006 -0.00020 -0.00020 -0.00004 -0.00001 0.00023 0.00027 -0.00143 -0.00142 -0.00143 -0.00174 -0.00173 -0.00174 0.00003 0.00000 -0.00028 -0.00031 -0.00002 -0.00004 0.00031 0.00029 0.00020 0.00010 0.00021 -0.00015 -0.00025 -0.00014 0.00009 0.00004 0.00003 0.00022 0.00025 -0.00006 -0.00006 -0.00004 -0.00004 0.00005 0.00003 0.00002 0.00001 0.00003 0.00006 0.00003 0.00006 0.00016 0.00017 0.00012 0.00013 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00004 0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 3.42802 3.43945 2.66644 2.62817 2.78378 2.66617 2.61909 2.78452 2.68709 2.61944 2.79552 2.60163 2.53410 2.53978 2.69296 2.66292 2.66177 2.70977 2.66601 2.06628 2.66562 2.06632 2.08311 2.08518 2.07700 2.08456 2.07509 2.08689 2.07718 2.69193 2.06752 2.06748 2.68430 2.66933 2.65582 2.66557 2.06659 2.08737 2.07200 2.08467 2.67092 2.06691 2.68038 2.06785 2.06736 1.56807 1.90863 2.19054 2.18401 1.90450 2.15296 2.22488 2.00725 2.09525 2.17907 1.96091 2.07837 1.85974 2.30405 2.11940 1.87042 2.28696 2.12579 1.88146 2.13298 2.26860 2.03915 2.13756 2.10647 2.03799 2.13133 2.11387 1.93061 1.93775 1.89834 1.91243 1.88840 1.89523 1.90784 1.90069 1.91972 1.92043 1.90567 1.90950 2.14076 2.09056 2.05181 2.12356 2.07990 2.07973 2.12049 2.08288 2.07982 1.97426 2.20721 2.10171 1.93611 2.22581 2.12127 1.93882 2.00257 2.34091 2.06238 2.12039 2.10040 1.92152 1.90705 1.90508 1.89994 1.90825 1.92202 2.05889 2.11724 2.10705 2.11471 2.08166 2.08681 2.10740 2.08485 2.09094 -0.00704 3.13620 0.01754 3.12046 0.00598 -3.13695 -3.13027 0.00998 -0.00204 3.12302 3.13424 -0.02388 2.21910 -1.93696 0.14740 -0.91633 1.21079 -2.98803 0.00650 -3.13946 -3.09395 0.04327 -0.00282 -3.12616 3.09547 -0.02787 0.89477 2.99339 -1.19738 -2.19783 -0.09922 1.99320 0.01930 -3.12360 -3.06413 0.07615 -0.02431 -3.11695 3.05593 -0.03671 -1.24264 2.95482 0.85207 1.96319 -0.12254 -2.22529 3.00521 3.06515 -0.06520 2.89691 -0.29497 -0.00755 3.13793 3.13521 -0.00250 -3.13791 0.00809 0.00218 -3.13501 -3.13557 0.00829 0.00111 -3.13821 3.00380 -0.14880 -0.15833 2.97225 -0.00065 -3.14092 3.13662 -0.00365 0.00043 -3.14134 3.13977 -0.00200 -0.00066 3.14111 3.13961 -0.00180 -0.00488 3.13518 3.13793 -0.00519 -3.13608 0.01338 0.00412 -3.12961 -3.14116 0.00027 0.00224 -3.13952 -0.00032 -3.13908 3.13350 -0.00525 0.00161 3.14108 -3.13982 -0.00035 -0.00259 3.14113 3.13616 -0.00331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.003325 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.184696e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 17 18 20 20 21 21 21 22 22 23 23 24 18 19 7 9 12 8 9 13 17 19 21 6 14 19 8 10 11 14 15 25 16 26 27 28 29 30 31 32 33 16 34 35 18 20 22 23 36 37 38 39 24 40 24 41 42 1.814 1.8201 1.411 1.3907 1.4731 1.4109 1.386 1.4735 1.4219 1.3861 1.4793 1.3767 1.341 1.344 1.425 1.4092 1.4085 1.434 1.4108 1.0934 1.4106 1.0934 1.1023 1.1034 1.0991 1.1031 1.0981 1.1043 1.0992 1.4245 1.0941 1.0941 1.4205 1.4125 1.4054 1.4106 1.0936 1.1046 1.0965 1.1032 1.4134 1.0938 1.4184 1.0943 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 18 7 7 9 8 8 9 17 17 19 6 5 2 2 8 3 3 7 2 2 3 7 7 15 8 8 16 2 2 2 27 27 28 3 3 3 30 30 31 5 5 9 10 10 16 11 11 15 4 4 18 1 1 17 1 1 4 17 17 23 4 4 4 37 37 38 18 18 24 20 20 24 22 22 23 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 19 9 12 12 9 13 13 19 21 21 14 19 8 10 10 7 11 11 3 14 14 15 25 25 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 9 33 33 16 34 34 15 35 35 18 20 20 17 22 22 4 6 6 23 36 36 37 38 39 38 39 39 24 40 40 24 41 41 23 42 42 89.8434 109.3563 125.5085 125.1344 109.1194 123.3536 127.4782 115.0066 120.0483 124.8514 112.3536 119.0804 106.555 132.0119 121.4331 107.1672 131.0333 121.799 107.8004 122.2107 129.9807 116.8341 122.4734 120.692 116.7679 122.1167 121.1152 110.6151 111.0243 108.7669 109.5751 108.1983 108.5882 109.3135 108.8992 109.9886 110.0323 109.1869 109.4094 122.6541 119.7818 117.5611 121.6705 119.1695 119.1599 121.4951 119.3398 119.1651 113.1171 126.4634 120.4194 110.9307 127.5291 121.5401 111.0865 114.7407 134.1221 118.1653 121.4887 120.3445 110.0932 109.2662 109.1542 108.8548 109.3344 110.1282 117.9654 121.3093 120.7253 121.164 119.2706 119.5652 120.7452 119.4529 119.8018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 18 18 9 9 12 12 7 7 12 12 7 7 7 9 9 9 9 9 13 13 8 8 13 13 8 8 8 9 9 9 19 19 21 21 17 17 21 21 17 17 17 19 19 19 14 6 6 5 5 2 2 10 10 2 2 8 8 3 3 7 7 2 2 3 3 7 7 25 25 8 8 26 26 10 10 34 34 4 4 20 20 4 4 18 18 1 1 17 17 17 17 36 36 18 18 40 40 20 20 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 18 18 19 19 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 6 14 14 19 19 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 17 22 4 6 8 10 8 10 3 14 3 14 27 28 29 27 28 29 7 11 7 11 2 14 2 14 30 31 32 30 31 32 18 20 18 20 1 6 1 6 37 38 39 37 38 39 19 9 33 1 4 3 11 3 11 15 25 15 25 16 26 16 26 5 33 5 33 16 34 16 34 15 35 15 35 11 35 11 35 1 22 1 22 23 36 23 36 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -0.4043 179.6895 1.0052 178.7878 0.341 -179.7346 -179.3476 0.5768 -0.1171 178.9376 179.573 -1.3724 127.1355 -110.9888 8.4353 -52.5052 69.3705 -171.2054 0.3688 -179.8818 -177.259 2.4904 -0.1591 -179.1152 177.3439 -1.6122 51.3484 171.5898 -68.5227 -125.827 -5.5856 114.302 1.1041 -178.9696 -175.5457 4.3807 -1.3918 -178.586 175.0741 -2.1201 -71.2092 169.2927 48.808 112.491 -7.007 -127.4917 172.1808 175.6176 -3.7374 165.9676 -16.9149 -0.4291 179.7933 179.6368 -0.1408 -179.7915 0.4619 0.1236 -179.6231 -179.6566 0.4718 0.0617 -179.8099 172.0961 -8.5354 -9.0786 170.2899 -0.0373 -179.9614 179.7141 -0.2099 0.0249 -179.9859 179.8979 -0.1129 -0.0372 179.9735 179.8868 -0.1024 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2910999999998 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6.406676 5.274862 7.081418 2.178343 1.094061 11.510092 12.393231 10.019107 12.124948 9.218981 13.760235 13.515866 14.271932 4.352587 2.511778 7.133234 7.012309 6.194325 5.016192 6.348120 5.242725 7.757446 2.490762 0.000000 4.861414 9.022778 7.608713 2.836735 5.586570 5.341524 9.721852 8.915910 7.693885 11.089771 9.607888 9.775742 6.609273 6.890414 11.641781 10.977128 2.192024 3.458413 4.187710 1.093589 2.736981 3.964418 2.178121 3.453787 11.799692 9.233274 9.368903 9.987066 10.767859 7.191088 5.753143 6.397476 7.528213 12.717995 11.638393 0.000000 4.681872 6.669163 5.041434 2.128685 3.516328 3.837344 7.233386 6.336962 5.306922 8.598156 7.007330 7.616606 3.969876 4.756922 9.087935 8.391809 2.894420 4.186090 3.209409 3.105316 1.104591 5.300738 4.476271 5.402421 9.374748 6.649433 7.398938 7.867655 8.574848 4.561803 3.140000 3.832282 5.613361 10.171252 9.064953 2.644892 0.000000 4.407513 5.246113 3.989692 2.112115 2.245268 2.777962 5.955938 5.295438 3.961938 7.317490 6.193653 6.070444 3.375057 3.343267 7.973647 7.492797 3.407105 4.473038 2.638558 4.073542 1.096455 5.785430 5.467664 6.186453 7.991246 6.090722 5.736656 6.421116 7.015052 4.293717 2.604433 3.294250 4.161090 9.044727 8.294384 3.821185 1.790290 0.000000 4.646604 6.982117 5.726446 2.115722 3.905157 3.993151 7.673306 6.975882 5.740432 9.001129 7.755405 7.728149 4.973133 5.052687 9.603352 9.055164 2.725951 4.035855 3.279891 2.847986 1.103152 5.096394 4.197140 5.144371 9.670964 7.533365 7.265920 8.099017 8.656136 5.805544 4.237354 4.669471 5.741770 10.657678 9.782199 2.390127 1.801091 1.803226 0.000000 3.119837 10.435541 9.839010 4.555637 6.888533 5.710481 11.578187 11.238235 9.293021 12.948874 12.319540 10.605601 9.299344 7.967302 13.888658 13.605876 3.461584 2.183821 4.559978 3.964665 5.915832 1.093761 3.455141 2.184872 13.359222 12.261569 10.120069 10.359750 11.686034 9.845716 8.210842 9.627314 7.975130 14.948913 14.487037 5.058160 6.283341 6.653041 6.093407 0.000000 5.690937 11.265052 9.968128 4.683985 7.664751 7.100490 12.065776 11.313527 9.942690 13.452769 12.043896 11.888518 8.982621 8.979809 14.063419 13.422886 3.415185 3.891825 5.783617 2.167124 5.092937 3.446857 1.094258 2.177357 14.116913 11.664340 11.426842 11.986529 12.920366 9.494601 8.058261 8.851661 9.462704 15.146232 14.093103 2.498085 5.038034 6.176276 4.744017 4.352003 0.000000 5.057614 11.860723 10.897924 5.318544 8.179136 7.248306 12.858111 12.301278 10.604190 14.258177 13.215417 12.242963 10.098930 9.417532 15.045723 14.571978 3.905422 3.409871 5.927998 3.449188 6.293547 2.171431 2.179701 1.094001 14.795958 12.977788 11.746827 12.149851 13.316816 10.614044 9.057095 10.201794 9.649628 16.129977 15.350483 4.348877 6.443067 7.273348 6.172289 2.510176 2.502038 0.000000 0.7140141 0.0791795 0.0724799 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 268 268 268 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86462 LenC2= 13382 LenP2D= 41275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.60D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1366.53221464987 -1366.21747313453 0.314741515341 -1366.70150540396 -0.484032269437 -1366.88376636235 -0.182260958386 -1366.89265234983 -0.008885987479 -1366.90503075047 -0.012378400641 -1366.90550999245 -0.000479241984 -1366.90577089337 -0.000260900916 -1366.90580162033 -0.000030726959 -1366.90580478451 -0.000003164184 -1366.90590578336 -0.000100998850 -1366.90590566774 0.000000115624 -1366.90590608563 -0.000000417891 -1366.90590638895 -0.000000303319 -1366.90590642746 -0.000000038512 -1366.90590643125 -0.000000003784 -1366.90590643140 -0.000000000156 -1366.90590643142 -0.000000000016 -1366.90590643137 0.000000000047 -1366.90590643 19 1.362997434723e+03 -7.275896490119e+03 2.496544697678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21932400e+00 6.21499674e-01 -6.27389917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002936268 -0.019851333 0.006509950 -0.020328613 -0.027191089 -0.029672654 -0.000951690 0.036871443 0.025926582 0.009740700 0.001485235 -0.005495902 0.011707430 0.002941788 0.011189887 -0.038668532 -0.011015039 0.004991074 -0.014531034 -0.004930993 -0.008710184 -0.006879021 0.015717816 0.005807383 0.030270088 -0.001939340 0.010988809 -0.007354591 0.002413632 -0.001908590 -0.007061626 0.004437663 -0.000694890 0.004636635 -0.006682322 -0.000722661 0.001184141 0.005467797 0.005807135 -0.015479003 -0.048745022 -0.006823457 -0.006605786 -0.003446328 -0.005835906 -0.002889565 0.007944041 0.004282031 0.003446444 -0.000211440 -0.000451524 -0.003396980 -0.002694447 0.001933453 0.049008602 0.022348601 -0.004914045 0.001438313 0.015454357 -0.005330494 -0.017965007 0.011683040 0.000461218 0.006385662 -0.009565123 0.002294077 0.001434877 0.004602667 -0.001862814 0.011974447 0.004049044 -0.003180914 -0.003150141 -0.004953732 -0.004511963 0.000735269 0.005925500 0.004152898 0.004439990 -0.002392307 -0.002612392 -0.001005487 -0.008461778 0.000257248 -0.004144731 0.002055723 -0.001697911 -0.006196781 0.002241144 0.000260682 0.005533736 -0.002173606 0.000720514 0.007129642 0.003946407 0.000996857 0.003848600 0.001436724 -0.000795689 -0.003918571 0.000216543 -0.001795131 -0.003053789 0.003063792 0.000656141 -0.006032333 0.004289752 -0.000441852 -0.005334728 -0.000096284 0.002046174 -0.004907654 -0.003002618 0.001536087 0.014745546 -0.000195776 -0.002619693 0.002915924 -0.005314008 0.001443812 0.001173597 0.004500233 -0.001596060 0.005169752 -0.000230356 -0.000587285 0.049008602 0.011351931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1366.94459546788 -1366.94461318414 -0.000017716265 -1366.94461316308 0.000000021061 -1366.94461321557 -0.000000052488 -1366.94461322337 -0.000000007801 -1366.94461322382 -0.000000000450 -1366.94461322389 -0.000000000071 -1366.94461322387 0.000000000020 -1366.94461322 8 1.361221224112e+03 -7.155305592773e+03 2.437668229439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.50693 0.22491 0.50641 0.22228 0.50926 0.23392 0.50748 0.23432 0.50247 0.19946 0.50722 0.23858 0.50674 0.21982 0.51162 0.23342 0.51168 0.23368 0.51328 0.22642 0.50747 0.23791 0.50539 0.21355 0.50829 0.23518 0.51069 0.22615 0.51241 0.23676 0.51204 0.23267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.367465 -0.222033 -0.186843 -0.158745 -0.118321 -0.013557 0.282368 0.280118 0.421320 -0.344138 -0.334340 -0.638951 -0.652916 -0.372064 -0.206353 -0.208611 0.620085 -0.371558 -0.225863 -0.316671 -0.638794 -0.252572 -0.208368 -0.225896 0.253088 0.260562 0.268153 0.271309 0.256829 0.258202 0.298073 0.254201 0.273433 0.254964 0.254632 0.260299 0.254621 0.281058 0.256530 0.263160 0.250833 0.255291 1.00000 -1.47484164e+00 6.79487740e-01 -3.68348062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7487 1.7271 -0.9362 4.2322 -23.2918 -116.5410 -145.7805 13.1136 3.8974 8.2994 71.9126 -21.3366 -50.5761 13.1136 3.8974 8.2994 -61.5700 42.1228 18.3611 -49.8696 30.2072 -0.0171 -45.2321 8.1571 -0.4832 -52.6233 -10872.0726 -1635.6509 -373.6443 32.2546 202.0952 72.5119 -96.0132 -36.7501 -128.8260 -2494.3479 -3019.3957 -346.1084 105.6592 -8.3608 -10.8167 0 -1366.9446132 7.651E-9 4.209E-6 53.4652778,-15.8632154,-37.6020624,9.7496476,2.8976192,6.1704045 C01 [X(C18H18N5S1)] -1.7506427 0.8395902 -0.2720884 @ 0.000003060 0.000002511 0.000000551 -0.000016828 -0.000004475 -0.000004122 -0.000006175 0.000004458 0.000004817 -0.000001817 0.000001868 -0.000016625 -0.000003040 -0.000004124 -0.000000825 -0.000003351 0.000000233 0.000001576 0.000004874 -0.000006103 -0.000005144 0.000001110 0.000003366 0.000001029 0.000015584 0.000003950 0.000005563 -0.000003692 0.000002292 0.000002444 -0.000001403 0.000002210 0.000000592 -0.000000606 0.000004063 0.000004827 0.000001550 -0.000001654 -0.000006014 -0.000000631 0.000004724 0.000002753 0.000000997 0.000000096 -0.000000258 0.000000573 0.000002507 0.000000777 -0.000002311 0.000004888 0.000001991 -0.000002053 -0.000009348 0.000002095 0.000003547 -0.000001204 0.000002105 -0.000001815 -0.000003025 -0.000003569 0.000001996 -0.000005636 0.000022311 -0.000000873 -0.000000200 -0.000000184 0.000002196 -0.000000834 -0.000001222 0.000002141 -0.000001911 -0.000001451 -0.000001182 0.000000787 0.000000674 0.000002220 0.000001139 -0.000000422 -0.000001317 -0.000000998 -0.000001154 0.000001389 -0.000000049 0.000000718 -0.000001477 -0.000001022 0.000003820 -0.000000162 0.000003877 0.000000083 0.000002978 0.000001222 0.000004004 0.000001520 -0.000001623 -0.000001286 -0.000000897 -0.000000855 -0.000001697 -0.000000551 0.000001532 0.000000737 0.000000020 0.000001723 -0.000000202 0.000000993 -0.000000033 -0.000000121 0.000001682 0.000001887 -0.000002165 0.000002022 -0.000000133 -0.000007595 -0.000000850 -0.000001336 -0.000006513 -0.000000187 -0.000002129 0.000000083 0.000000359 -0.000001121 -0.000001766 0.000000407 -0.000001520 -0.000001216 318.2910999999998 AuxInfo=1/0/N:12,13,21,15,16,23,24,10,11,20,22,14,7,8,17,18,9,19,5,6,2,3,4,1/E:(1,2)(4,5)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42SNNNN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;s2s3;s7;s8;s2;s3;s5s9;s10;s11s15;s4;s1s17;s1s4s6;s17;s4;s18;s20;s22s23;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000103636 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2910999999998 1 1 AuxInfo=1/0/N:12,13,21,15,16,23,24,10,11,20,22,14,7,8,17,18,9,19,5,6,2,3,4,1/E:(1,2)(4,5)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42SNNNN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;s2s3;s7;s8;s2;s3;s5s9;s10;s11s15;s4;s1s17;s1s4s6;s17;s4;s18;s20;s22s23;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16879.inp" -scrdir="/scratch/" chk=000103636-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000033 0.122216 0.026716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.423379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1989.4714897279 284 660 284 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2910999999998 AuxInfo=1/0/N:12,13,21,15,16,23,24,10,11,20,22,14,7,8,17,18,9,19,5,6,2,3,4,1/E:(1,2)(4,5)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42SNNNN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;s2s3;s7;s8;s2;s3;s5s9;s10;s11s15;s4;s1s17;s1s4s6;s17;s4;s18;s20;s22s23;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.363881 0.000000 6.987808 2.243556 0.000000 2.655082 6.648409 5.633301 0.000000 3.967228 3.700593 3.053688 3.002710 0.000000 2.677029 4.726067 4.403040 2.514292 1.376723 0.000000 8.555770 1.411032 2.282144 7.573327 4.714580 5.892639 0.000000 8.349658 2.273244 1.410873 7.026596 4.405932 5.727534 1.425041 0.000000 6.286016 1.390748 1.385955 5.357143 2.435072 3.620074 2.286051 2.278678 0.000000 9.902164 2.576488 3.625182 8.970875 6.105922 7.246937 1.409154 2.472027 3.672926 0.000000 9.533123 3.619693 2.565904 8.009630 5.613502 6.968491 2.475914 1.408549 3.661684 2.902148 0.000000 7.499735 1.473121 3.668724 7.224416 4.336662 5.030064 2.564317 3.704459 2.542117 3.213405 4.987100 0.000000 6.705152 3.680476 1.473514 4.994643 3.067172 4.387015 3.700645 2.539257 2.564633 4.969333 3.150616 5.051710 0.000000 4.914976 2.473149 2.555592 4.302677 1.340986 2.257850 3.654185 3.685543 1.433962 4.992198 5.036068 3.003028 3.204828 0.000000 10.906375 3.777025 4.174834 9.745879 7.006591 8.245688 2.402267 2.789494 4.626447 1.410795 2.473556 4.601010 5.279171 6.033801 0.000000 10.744936 4.177236 3.771054 9.326901 6.802681 8.128228 2.795177 2.400720 4.623401 2.475855 1.410587 5.321683 4.542291 6.052928 1.424504 0.000000 2.673858 8.052836 7.027277 1.421949 4.382532 3.690617 8.991610 8.423435 6.767031 10.390716 9.366753 8.573735 6.298996 5.670256 11.157081 10.703898 0.000000 1.814047 8.530383 7.775425 2.371846 4.886211 3.855017 9.600102 9.180072 7.320007 10.989108 10.227849 8.859125 7.197419 6.065331 11.867289 11.529549 1.420460 0.000000 1.820080 5.964208 5.334012 1.386148 2.345270 1.343987 7.051136 6.718754 4.767680 8.432922 7.856899 6.343599 4.994566 3.500778 9.350245 9.101791 2.368490 2.566205 0.000000 4.028818 9.100884 7.863025 2.530742 5.502054 4.997360 9.926180 9.225508 7.782984 11.317321 10.033300 9.729783 6.963648 6.815939 11.973837 11.399110 1.412548 2.458628 3.718868 0.000000 4.098367 6.294263 4.969434 1.479332 3.016850 3.177226 7.011323 6.294009 4.980488 8.382322 7.125178 7.087897 4.172552 4.255764 9.007521 8.460738 2.513358 3.752670 2.540361 3.007073 0.000000 2.893441 9.925910 9.164128 3.693639 6.288574 5.228703 11.003081 10.571402 8.721804 12.391875 11.597038 10.216558 8.534053 7.457168 13.267995 12.911592 2.466046 1.405400 3.964236 2.870907 4.968257 0.000000 4.597786 10.415518 9.232016 3.774218 6.767676 6.107613 11.284574 10.605834 9.107466 12.680793 11.421210 10.976032 8.329579 8.071695 13.360549 12.791752 2.421967 2.797636 4.774382 1.410556 4.412354 2.461553 0.000000 4.158038 10.785077 9.810499 4.224999 7.101863 6.206416 11.771250 11.212814 9.522166 13.171352 12.134183 11.196092 9.026006 8.350856 13.955009 13.486590 2.811483 2.415739 4.874810 2.464187 5.217982 1.413389 1.418394 0.000000 10.269385 2.943313 4.480160 9.554244 6.635206 7.656701 2.199054 3.475175 4.243854 1.093427 3.995461 3.053495 5.893288 5.412590 2.181898 3.466251 10.967759 11.470812 8.905094 11.963614 9.068108 12.865557 13.304305 13.717442 0.000000 9.628160 4.466255 2.919394 7.905412 5.813384 7.179752 3.475601 2.194835 4.218991 3.995575 1.093449 5.896509 2.962946 5.474837 3.467477 2.186206 9.199168 10.151545 7.917679 9.739137 6.920439 11.482986 11.114849 11.912301 5.088850 0.000000 7.066710 2.128077 4.066985 6.828692 4.154721 4.690418 3.316835 4.311927 2.830850 4.030703 5.628825 1.102331 5.343526 2.920054 5.388597 6.051993 8.139494 8.401419 5.953638 9.294471 6.734566 9.736972 10.512753 10.712318 3.865520 6.475000 0.000000 7.247960 2.134003 4.125257 7.310047 4.431603 4.940501 3.233571 4.284711 2.941848 3.867822 5.571755 1.103428 5.414687 3.123607 5.229054 5.937277 8.605111 8.740679 6.284242 9.840409 7.366236 10.061946 11.026679 11.128835 3.658631 6.444646 1.802150 0.000000 8.585163 2.102357 4.324113 8.272888 5.389557 6.120299 2.653362 4.011086 3.408459 2.783146 5.115755 1.099101 5.776632 4.063709 4.185481 5.154784 9.632245 9.941001 7.425948 10.762234 8.060511 11.298231 12.023953 12.268101 2.291967 6.125028 1.783232 1.788507 0.000000 7.332480 4.251486 2.112645 5.715009 3.899125 5.145029 4.053090 2.788070 3.290155 5.187582 3.047551 5.651796 1.103104 4.006182 5.302737 4.413585 6.937970 7.806205 5.715988 7.553677 4.957151 9.097663 8.874168 9.566619 6.164127 2.656951 6.103567 5.906039 6.311625 0.000000 5.650279 4.001285 2.103622 3.975579 2.255086 3.466137 4.365882 3.417005 2.675212 5.722431 4.205550 5.204112 1.098088 2.782325 6.201592 5.575094 5.269586 6.123462 3.960776 6.007504 3.313059 7.457224 7.352379 7.984898 6.552108 4.055548 5.367726 5.439997 6.075440 1.803469 0.000000 7.183021 4.261313 2.122096 5.157160 3.642821 4.942559 4.144411 2.910314 3.238147 5.318429 3.247032 5.638105 1.104333 3.883469 5.482240 4.621296 6.417346 7.471222 5.398936 6.904866 4.065246 8.780763 8.295668 9.133095 6.280332 2.875263 5.815102 6.157896 6.289501 1.799197 1.797586 0.000000 4.864383 2.696191 3.484792 4.801866 2.114411 2.432664 4.062364 4.423250 2.173261 5.260836 5.820692 2.642514 4.279046 1.099191 6.457524 6.690375 6.078031 6.248844 3.767534 7.326397 5.000916 7.595313 8.496910 8.616552 5.467490 6.377441 2.409263 2.544175 3.736821 5.026349 3.855906 4.966878 0.000000 11.946118 4.712398 5.267699 10.826062 8.067761 9.284343 3.399033 3.883325 5.665954 2.166097 3.452291 5.342513 6.362296 7.052866 1.094084 2.178305 12.239672 12.938770 10.411558 13.057919 10.084490 14.340898 14.446293 15.038906 2.502203 4.356050 6.133183 5.944928 4.747679 6.345501 7.293777 6.534459 7.404398 0.000000 11.687509 5.269954 4.705139 10.160055 7.756541 9.101384 3.888938 3.398789 5.661555 3.453964 2.167739 6.406676 5.274861 7.081418 2.178343 1.094062 11.510092 12.393232 10.019107 12.124948 9.218981 13.760235 13.515865 14.271932 4.352587 2.511778 7.133234 7.012308 6.194325 5.016192 6.348120 5.242725 7.757445 2.490762 0.000000 4.861415 9.022777 7.608713 2.836735 5.586570 5.341524 9.721851 8.915910 7.693884 11.089771 9.607887 9.775742 6.609273 6.890414 11.641780 10.977128 2.192024 3.458414 4.187709 1.093590 2.736981 3.964418 2.178121 3.453788 11.799692 9.233274 9.368904 9.987066 10.767858 7.191087 5.753142 6.397476 7.528213 12.717995 11.638392 0.000000 4.681872 6.669163 5.041434 2.128685 3.516328 3.837344 7.233386 6.336962 5.306921 8.598156 7.007330 7.616606 3.969876 4.756921 9.087935 8.391809 2.894420 4.186090 3.209408 3.105315 1.104591 5.300738 4.476271 5.402422 9.374748 6.649433 7.398939 7.867655 8.574848 4.561802 3.140000 3.832282 5.613361 10.171253 9.064953 2.644892 0.000000 4.407513 5.246113 3.989693 2.112116 2.245268 2.777963 5.955937 5.295437 3.961938 7.317490 6.193653 6.070444 3.375058 3.343267 7.973647 7.492797 3.407106 4.473038 2.638558 4.073542 1.096455 5.785430 5.467664 6.186453 7.991247 6.090722 5.736656 6.421115 7.015052 4.293717 2.604433 3.294250 4.161089 9.044727 8.294384 3.821185 1.790291 0.000000 4.646604 6.982117 5.726446 2.115721 3.905157 3.993151 7.673305 6.975881 5.740431 9.001129 7.755404 7.728148 4.973133 5.052686 9.603351 9.055163 2.725951 4.035854 3.279890 2.847986 1.103151 5.096394 4.197140 5.144371 9.670965 7.533365 7.265921 8.099016 8.656135 5.805544 4.237353 4.669471 5.741770 10.657678 9.782198 2.390126 1.801091 1.803226 0.000000 3.119837 10.435541 9.839010 4.555636 6.888532 5.710480 11.578186 11.238235 9.293021 12.948874 12.319539 10.605601 9.299344 7.967301 13.888658 13.605876 3.461584 2.183820 4.559977 3.964664 5.915832 1.093761 3.455141 2.184871 13.359223 12.261569 10.120070 10.359751 11.686034 9.845716 8.210842 9.627314 7.975131 14.948913 14.487036 5.058159 6.283341 6.653041 6.093407 0.000000 5.690937 11.265052 9.968128 4.683985 7.664751 7.100490 12.065775 11.313527 9.942690 13.452769 12.043895 11.888517 8.982621 8.979809 14.063418 13.422885 3.415184 3.891825 5.783617 2.167124 5.092936 3.446857 1.094258 2.177357 14.116913 11.664340 11.426842 11.986529 12.920366 9.494600 8.058261 8.851661 9.462704 15.146233 14.093102 2.498085 5.038033 6.176276 4.744017 4.352003 0.000000 5.057614 11.860723 10.897925 5.318545 8.179137 7.248306 12.858111 12.301278 10.604190 14.258178 13.215417 12.242963 10.098931 9.417532 15.045723 14.571978 3.905422 3.409871 5.927998 3.449188 6.293547 2.171431 2.179702 1.094001 14.795959 12.977788 11.746827 12.149851 13.316817 10.614044 9.057096 10.201795 9.649628 16.129978 15.350483 4.348878 6.443067 7.273348 6.172290 2.510176 2.502039 0.000000 C18H18N5S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2910999999998 AuxInfo=1/0/N:12,13,21,15,16,23,24,10,11,20,22,14,7,8,17,18,9,19,5,6,2,3,4,1/E:(1,2)(4,5)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42SNNNN2N2C3C3C3C3C3CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s3s7;s2s3;s7;s8;s2;s3;s5s9;s10;s11s15;s4;s1s17;s1s4s6;s17;s4;s18;s20;s22s23;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7140141 0.0791795 0.0724799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86462 LenC2= 13382 LenP2D= 41275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.60D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1366.57880642066 -1366.23683993341 0.341966487246 -1366.76285008227 -0.526010148854 -1366.89897972561 -0.136129643345 -1366.92592693741 -0.026947211796 -1366.94085585899 -0.014928921580 -1366.94384394964 -0.002988090656 -1366.94444400791 -0.000600058269 -1366.94452683134 -0.000082823426 -1366.94453165143 -0.000004820096 -1366.94459795988 -0.000066308444 -1366.94459758839 0.000000371491 -1366.94459825290 -0.000000664519 -1366.94459840818 -0.000000155280 -1366.94459844585 -0.000000037663 -1366.94459844804 -0.000000002194 -1366.94459844810 -0.000000000059 -1366.94459844812 -0.000000000021 -1366.94459844812 0.000000000004 -1366.94459845 19 1.361221195544e+03 -7.155305383525e+03 2.437668099805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517729. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.56D+03 6.18D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 7.78D+02 7.27D+00. 126 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.56D+00 2.08D-01. 126 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.37D-03 8.09D-03. 98 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 4.26D-07 4.85D-05. 18 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.18D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.93D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 622 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 733.181 -1.182 243.468 -6.647 -3.777 113.171 1552.718 9.774 530.003 -35.693 -16.428 188.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4299.600S 2017-07-29T14:15:32.000+02:00 -88.23444 -14.20378 -14.20254 -14.19054 -14.16317 -14.13694 -10.13281 -10.12312 -10.08084 -10.07839 -10.06991 -10.06458 -10.06216 -10.05433 -10.05328 -10.04838 -10.03494 -10.03413 -10.02552 -10.02522 -10.02082 -10.01942 -10.01235 -10.01043 -7.83566 -5.85802 -5.85339 -5.84595 -1.09873 -1.05894 -1.02419 -0.99404 -0.91239 -0.89692 -0.89487 -0.85395 -0.83352 -0.81856 -0.80928 -0.79459 -0.77231 -0.76473 -0.75962 -0.73654 -0.69601 -0.68010 -0.67365 -0.65823 -0.65055 -0.62653 -0.60670 -0.60232 -0.58181 -0.57974 -0.57294 -0.56277 -0.54723 -0.54521 -0.53927 -0.53003 -0.52393 -0.52248 -0.51746 -0.51286 -0.50816 -0.49237 -0.48900 -0.48440 -0.48248 -0.48058 -0.47266 -0.46183 -0.44673 -0.44540 -0.43755 -0.43440 -0.43121 -0.42433 -0.41134 -0.40896 -0.40171 -0.37960 -0.36335 -0.33868 -0.33460 -0.32124 -0.30708 -0.29312 -0.22865 -0.15980 -0.14727 -0.14505 -0.14283 -0.12858 -0.12190 -0.09870 -0.07377 -0.05650 -0.03971 -0.03705 -0.03469 -0.02160 -0.01673 -0.01522 -0.01073 -0.00398 -0.00171 0.00576 0.01330 0.01554 0.01845 0.02967 0.03646 0.03918 0.04136 0.04400 0.04906 0.05349 0.05434 0.06010 0.06308 0.07114 0.08639 0.08901 0.09157 0.09817 0.10607 0.10927 0.11038 0.11984 0.12818 0.13057 0.13690 0.14331 0.15081 0.15780 0.16268 0.16821 0.17109 0.17487 0.17972 0.18725 0.19382 0.19768 0.20314 0.21081 0.21209 0.21950 0.21991 0.22954 0.23518 0.23705 0.23868 0.24563 0.25283 0.25495 0.25954 0.26181 0.26345 0.26805 0.27114 0.27389 0.27889 0.28532 0.29247 0.30026 0.30566 0.30896 0.31236 0.31649 0.31698 0.31863 0.31958 0.32431 0.32915 0.33401 0.34323 0.35020 0.37330 0.37968 0.38796 0.39059 0.39615 0.40967 0.41270 0.42120 0.43910 0.46267 0.47601 0.49063 0.49687 0.49714 0.50353 0.50732 0.51022 0.51149 0.51684 0.52635 0.53970 0.54717 0.56286 0.56994 0.58031 0.59045 0.59297 0.61495 0.62420 0.65078 0.68335 0.74879 0.75371 0.76703 0.77626 0.78184 0.79318 0.79771 0.82097 0.82711 0.82989 0.83534 0.84378 0.85485 0.86508 0.87511 0.89596 0.89718 0.91573 0.92523 0.93765 0.94654 0.95165 0.95703 0.96957 0.97951 1.00326 1.00823 1.02447 1.04112 1.04853 1.05718 1.06511 1.09047 1.10392 1.12231 1.16035 1.16986 1.17704 1.19711 1.22820 1.30873 1.34359 1.35874 1.36960 1.37270 1.39486 1.46464 4.97868 5.00361 5.10811 7.38786 22.16375 22.17596 22.28874 22.31630 22.39696 22.43044 22.43320 22.44083 22.44752 22.45968 22.46748 22.51804 22.54067 22.54163 22.54865 22.56796 22.64894 22.66661 31.35355 31.36109 31.38776 31.40693 31.44620 191.66035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.367576 -0.222119 -0.186833 -0.158726 -0.118340 -0.013597 0.282335 0.280115 0.421314 -0.344180 -0.334296 -0.638815 -0.652814 -0.372071 -0.206344 -0.208587 0.620048 -0.371644 -0.225872 -0.316621 -0.638701 -0.252527 -0.208367 -0.225959 0.253135 0.260579 0.268123 0.271263 0.256811 0.258166 0.298058 0.254165 0.273430 0.254969 0.254621 0.260292 0.254599 0.281004 0.256528 0.263142 0.250824 0.255317 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S N N N N N C C C C C C C C C C C C C C C C C C 0.367576 -0.222119 -0.186833 -0.158726 -0.118340 -0.013597 0.282335 0.280115 0.421314 -0.091045 -0.073717 0.157382 0.157574 -0.098641 0.048625 0.046034 0.620048 -0.371644 -0.225872 -0.056329 0.153430 0.010615 0.042456 0.029359 1.00000 -1.74274013e+00 -7.94991532e-01 4.17978660e-01 7.33180666e+02 -1.18244742e+00 2.43467994e+02 -6.64690353e+00 -3.77708184e+00 1.13171082e+02 -6.7293 -3.1657 0.0013 0.0013 0.0017 3.5447 19.6772 23.4245 31.1101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6104 23.4155 31.0723 64.9263 79.9180 96.2876 107.8304 132.0181 138.1023 142.8877 152.0236 163.4400 171.4175 199.8503 208.8268 246.1686 256.1397 286.4579 297.8296 323.8196 330.9002 345.9654 370.4155 386.7773 435.2239 443.5998 452.5003 490.0784 491.3698 519.6299 533.9363 540.2120 557.6378 567.0467 588.8954 604.0603 637.7000 675.4190 678.9796 705.9289 723.9208 749.7931 755.6827 759.5694 763.1424 807.0656 856.2559 858.5440 866.6833 894.4200 933.9549 946.5174 948.4642 976.1889 993.8033 994.5145 1015.3209 1016.3442 1025.2096 1032.1253 1075.6520 1116.9956 1120.5806 1121.0011 1130.6390 1133.5983 1134.9255 1139.6382 1144.3948 1181.9756 1183.9770 1232.5948 1251.6699 1256.0527 1302.5016 1305.7474 1311.5992 1319.3212 1347.8794 1390.3055 1399.5884 1416.7184 1420.3298 1431.6031 1444.4453 1445.7203 1451.3495 1460.9314 1469.8329 1471.3695 1475.7620 1476.6455 1478.5779 1491.9089 1492.8700 1502.7193 1508.9734 1572.8098 1592.0195 1598.1753 1615.3353 1621.7790 2998.8246 2999.8586 3011.0131 3087.6875 3088.6732 3090.3437 3102.7966 3133.5237 3139.3112 3150.2543 3152.8566 3155.6122 3161.6343 3163.9235 3171.7524 3174.4449 3184.7121 3186.3764 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