Gaussian 09 GINC-KIMIK2033 CBGUSER 000160826 EM64L-G09RevD.01 5-Sep-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 348.29059999999976 0 1 AuxInfo=1/0/N:26,25,24,22,21,20,23,13,11,18,15,12,10,17,8,7,16,9,14,19,5,6,2,3,4,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:40SOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s7s9;s8;s8;s7;;s9s11;s5s12;s14;s13s16;s6s14;s14;s17;s17;s19;s21s23;s20;s22s25;s10;s11;s12;s13;s15;s18;s20;s21;s22;s23;s24;s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28455.inp" -scrdir="/scratch/" chk=000160826.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 000160826 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 32 16 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 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 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 1 1 1 1 2 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 2 3 4 9 40 6 16 19 8 10 13 11 12 10 15 27 15 28 16 29 18 30 17 19 20 31 18 21 22 32 23 25 33 24 34 26 35 24 36 37 26 38 39 1.635 1.4557 1.4547 1.746 0.9862 1.2534 1.3988 1.4053 1.4154 1.4044 1.4043 1.4044 1.4045 1.3952 1.3917 1.0882 1.3951 1.0881 1.3951 1.0889 1.3952 1.088 1.4152 1.4034 1.4044 1.0863 1.3918 1.4043 1.4046 1.0871 1.3944 1.3951 1.0872 1.3952 1.088 1.3952 1.088 1.3917 1.087 1.0862 1.3918 1.0862 1.086 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 2 2 2 3 3 4 1 6 5 8 8 10 7 7 11 1 1 10 7 7 9 8 8 15 8 8 16 7 7 18 17 17 19 9 9 11 5 5 12 14 14 21 13 13 16 6 6 14 14 14 25 17 17 24 17 17 26 19 19 24 21 21 23 20 20 26 22 22 25 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 9 4 9 9 40 16 19 10 13 13 11 12 12 10 15 15 9 27 27 15 28 28 16 29 29 18 30 30 19 20 20 11 31 31 12 18 18 21 22 22 16 32 32 14 23 23 25 33 33 24 34 34 26 35 35 24 36 36 23 37 37 26 38 38 25 39 39 106.949 108.0831 105.2225 120.6567 107.9917 106.9518 115.3771 109.9932 109.9693 119.2797 119.2728 121.4475 119.2698 119.272 121.4582 119.9978 119.9606 120.0417 120.6733 119.2427 120.0824 120.6802 120.5185 118.8012 120.6876 119.9374 119.375 120.6772 120.5508 118.772 119.2175 119.2745 121.5079 120.0554 121.3548 118.5879 119.9862 119.982 120.0318 119.2759 119.2826 121.4415 120.0586 119.3836 120.5578 121.5113 117.6841 120.8046 120.6762 121.6104 117.7126 120.6773 120.5405 118.7822 120.6708 120.542 118.7872 119.9775 120.6702 119.3523 120.0472 119.9391 120.0137 120.0583 119.9569 119.9848 120.0376 119.9508 120.0116 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 3 4 9 2 2 3 3 4 4 16 6 6 5 5 10 10 13 13 8 8 13 13 8 8 10 10 7 7 12 12 7 7 11 11 1 1 15 15 1 1 10 10 8 8 28 28 8 8 29 29 7 7 30 30 19 19 20 20 17 17 20 20 17 17 19 19 5 5 12 12 14 14 22 22 14 14 21 21 6 6 14 14 14 14 33 33 17 17 34 34 17 17 35 35 19 19 36 36 20 20 38 38 1 1 1 1 1 1 1 1 1 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 2 2 2 9 9 9 9 9 9 6 16 16 19 19 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 26 40 40 40 10 15 10 15 10 15 19 12 18 14 23 11 12 11 12 9 27 9 27 18 30 18 30 15 28 15 28 16 29 16 29 7 27 7 27 11 31 11 31 9 31 9 31 5 18 5 18 16 32 16 32 21 22 21 22 6 23 6 23 25 33 25 33 13 32 13 32 24 34 24 34 26 35 26 35 24 36 24 36 26 38 26 38 23 37 23 37 25 39 25 39 21 37 21 37 22 39 22 39 -52.8832 175.7976 61.7985 -90.0106 90.0027 23.9448 -156.0419 155.2028 -24.7839 179.988 -90.0122 89.9969 -89.9927 90.0031 0.002 179.9902 -179.9949 -0.0066 0.0104 179.5363 -179.9928 -0.4669 -0.0003 179.9962 -179.9971 -0.0005 -0.0053 -179.9008 -179.9933 0.1112 0.01 -179.8848 179.9979 0.1032 179.9938 0.4719 -0.0195 -179.5414 -179.9973 -0.5059 0.016 179.5074 -0.0036 -179.509 179.8936 0.3883 -179.9972 -0.0063 -0.1018 179.8891 0.0041 179.9571 -179.9925 -0.0395 -0.0101 179.994 -179.9951 0.0089 -179.9876 0.0167 -0.0029 -179.9986 -0.009 179.6473 -179.9937 -0.3374 179.9901 0.0376 -0.0008 -179.9533 -0.0009 -179.9985 179.995 -0.0027 -0.0008 179.9998 -179.9967 0.0039 179.9919 0.0631 -0.0123 -179.9411 0.0008 179.9219 -179.6686 0.2525 0.0055 179.9821 -179.9969 -0.0202 -0.0074 -179.9807 179.992 0.0188 0.0011 -179.9756 179.9308 -0.0459 0.0074 179.9807 -179.9136 0.0596 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-06 224 240 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 40 40 40 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= 17766 NPrTT= 91538 LenC2= 13517 LenP2D= 42227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.94D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00182 0.00305 0.00729 0.01767 0.01891 0.01938 0.01989 0.01992 0.02002 0.02013 0.02048 0.02068 0.02075 0.02084 0.02087 0.02091 0.02095 0.02098 0.02109 0.02123 0.02129 0.02149 0.02161 0.02165 0.02167 0.02168 0.02177 0.02179 0.02189 0.02239 0.02267 0.02370 0.02612 0.07985 0.09391 0.10017 0.11827 0.13193 0.15439 0.15771 0.15920 0.15936 0.15976 0.15999 0.16000 0.16002 0.16006 0.16018 0.16034 0.16064 0.16274 0.16579 0.17378 0.20211 0.21939 0.22030 0.22115 0.22519 0.22629 0.22745 0.23319 0.23633 0.24178 0.24306 0.24589 0.24809 0.24856 0.25815 0.26992 0.27992 0.33723 0.34957 0.35005 0.35040 0.35044 0.35052 0.35061 0.35126 0.35169 0.35246 0.35258 0.35262 0.35359 0.35554 0.37219 0.38218 0.38564 0.40496 0.41512 0.41572 0.41777 0.42141 0.43335 0.43759 0.44174 0.44574 0.45038 0.45655 0.45745 0.45767 0.45803 0.45848 0.45980 0.46088 0.46697 0.46799 0.47902 0.49517 0.50332 0.53303 0.56127 0.79717 0.90663 RFO step: Lambda=-2.18289667D-08. 1 2 3 0.00216336 0.00000189 0.00000000 0.00000090 0.00000013 0.00000013 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 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 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 3.51502 3.05759 3.05880 3.53268 1.89282 2.47740 2.70754 2.69450 2.74771 2.70417 2.71109 2.71821 2.69244 2.62175 2.68670 2.07016 2.63405 2.07011 2.65932 2.06872 2.62963 2.07005 2.73964 2.74037 2.70614 2.06668 2.71513 2.70566 2.71222 2.06798 2.66754 2.64126 2.06513 2.64960 2.07222 2.63686 2.07181 2.67987 2.06756 2.06953 2.70452 2.07035 2.06982 1.89896 1.88534 1.67176 2.10383 1.92392 1.92969 1.87490 1.99761 2.00863 2.08021 2.08014 2.12284 2.08147 2.08167 2.12003 2.05368 2.05430 2.17512 2.06306 2.11066 2.10937 2.11598 2.07562 2.09158 2.10199 2.10489 2.07631 2.10220 2.07875 2.10223 2.06836 2.07424 2.14059 2.05051 2.10058 2.13196 2.18784 1.99914 2.09619 2.08331 2.08098 2.11890 2.10419 2.12495 2.05404 2.02210 2.16105 2.10004 2.10451 2.06343 2.11525 2.11014 2.07467 2.09837 2.10641 2.07308 2.10369 2.10293 2.06566 2.11460 2.10159 2.09426 2.08733 2.10597 2.09289 2.08432 2.09426 2.09952 2.08941 1.24628 -1.06584 -3.05275 -1.66362 1.49208 0.29978 -2.82770 2.66962 -0.45787 3.13255 -0.03176 3.11548 3.12795 -0.01725 0.00840 -3.13912 -3.13564 0.00002 -0.00559 -3.13288 3.13852 0.01123 -0.00013 3.14063 3.13895 -0.00347 -0.00757 3.13589 3.14009 0.00036 0.00130 -3.13898 3.13682 -0.00345 -3.12456 0.00275 0.00186 3.12916 3.12554 0.00131 -0.00087 -3.12510 0.00375 3.12765 -3.13972 -0.01582 -3.13814 -0.00248 0.00216 3.13781 -0.00105 3.14064 3.14138 -0.00012 0.00071 -3.14125 -3.14058 0.00065 3.13749 -0.00062 -0.00442 3.14065 -0.00043 3.14083 3.14149 -0.00044 3.13865 -0.00304 0.00238 -3.13931 -0.00038 3.14134 3.14158 0.00012 -0.00034 3.14155 3.14088 -0.00041 -3.13763 0.00281 0.00020 3.14064 -0.00011 -3.14158 -3.14136 0.00036 -0.00005 -3.14093 3.14141 0.00053 -0.00020 3.14157 3.14109 -0.00033 0.00014 3.14102 -3.14026 0.00062 0.00044 -3.14134 -3.14128 0.00013 0.00004 -0.00007 0.00003 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 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 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0.00000 0.00010 -0.00006 -0.00002 -0.00007 -0.00003 0.00015 0.00011 -0.00004 -0.00008 -0.00003 -0.00005 0.00003 0.00001 0.00001 0.00008 -0.00008 -0.00002 0.00007 0.00007 0.00002 0.00002 0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00031 -0.00012 0.00002 0.00008 0.00001 -0.00008 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00005 0.00007 -0.00010 0.00000 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 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-0.00004 0.00003 -0.00003 0.00014 0.00009 0.00003 0.00005 0.00008 0.00009 3.51533 3.05747 3.05882 3.53277 1.89283 2.47732 2.70752 2.69452 2.74773 2.70416 2.71108 2.71819 2.69241 2.62174 2.68668 2.07015 2.63405 2.07011 2.65936 2.06871 2.62963 2.07005 2.73965 2.74035 2.70613 2.06668 2.71510 2.70564 2.71221 2.06798 2.66752 2.64126 2.06512 2.64959 2.07222 2.63685 2.07181 2.67986 2.06756 2.06953 2.70451 2.07035 2.06982 1.89893 1.88537 1.67173 2.10388 1.92400 1.92959 1.87490 1.99766 2.00865 2.08021 2.08014 2.12283 2.08146 2.08165 2.12006 2.05370 2.05426 2.17513 2.06304 2.11063 2.10942 2.11598 2.07563 2.09157 2.10201 2.10492 2.07626 2.10221 2.07874 2.10223 2.06835 2.07422 2.14062 2.05051 2.10058 2.13197 2.18788 1.99913 2.09616 2.08331 2.08098 2.11890 2.10420 2.12492 2.05407 2.02209 2.16103 2.10006 2.10452 2.06344 2.11523 2.11015 2.07467 2.09836 2.10642 2.07307 2.10369 2.10292 2.06564 2.11462 2.10159 2.09425 2.08735 2.10598 2.09288 2.08433 2.09425 2.09953 2.08940 1.24437 -1.06781 -3.05460 -1.66235 1.49334 0.30103 -2.82647 2.67090 -0.45660 3.13215 -0.03300 3.11454 3.12661 -0.01888 0.00844 -3.13913 -3.13552 0.00010 -0.00563 -3.13276 3.13839 0.01125 -0.00015 3.14062 3.13902 -0.00340 -0.00758 3.13583 3.14012 0.00035 0.00129 -3.13894 3.13677 -0.00346 -3.12454 0.00261 0.00189 3.12904 3.12554 0.00130 -0.00088 -3.12512 0.00375 3.12766 -3.13969 -0.01578 -3.13795 -0.00262 0.00230 3.13764 -0.00117 3.14061 3.14126 -0.00014 0.00076 -3.14124 -3.14043 0.00074 3.13718 -0.00066 -0.00483 3.14052 -0.00045 3.14073 3.14156 -0.00045 3.13855 -0.00322 0.00257 -3.13920 -0.00042 3.14138 -3.14159 0.00021 -0.00045 3.14152 3.14072 -0.00050 -3.13733 0.00300 0.00020 3.14052 -0.00016 3.14152 -3.14133 0.00035 -0.00006 -3.14088 3.14132 0.00050 -0.00016 -3.14158 3.14105 -0.00037 0.00017 3.14099 -3.14012 0.00071 0.00047 -3.14129 -3.14120 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000008 0.009407 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.834236e-08 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 1 1 1 1 2 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 2 3 4 9 40 6 16 19 8 10 13 11 12 10 15 27 15 28 16 29 18 30 17 19 20 31 18 21 22 32 23 25 33 24 34 26 35 24 36 37 26 38 39 1.8601 1.618 1.6186 1.8694 1.0016 1.311 1.4328 1.4259 1.454 1.431 1.4346 1.4384 1.4248 1.3874 1.4217 1.0955 1.3939 1.0955 1.4073 1.0947 1.3915 1.0954 1.4498 1.4501 1.432 1.0936 1.4368 1.4318 1.4352 1.0943 1.4116 1.3977 1.0928 1.4021 1.0966 1.3954 1.0964 1.4181 1.0941 1.0951 1.4312 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 6 5 8 8 10 7 7 11 1 1 10 7 7 9 8 8 15 8 8 16 7 7 18 17 17 19 9 9 11 5 5 12 14 14 21 13 13 16 6 6 14 14 14 25 17 17 24 17 17 26 19 19 24 21 21 23 20 20 26 22 22 25 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 9 4 9 9 40 16 19 10 13 13 11 12 12 10 15 15 9 27 27 15 28 28 16 29 29 18 30 30 19 20 20 11 31 31 12 18 18 21 22 22 16 32 32 14 23 23 25 33 33 24 34 34 26 35 35 24 36 36 23 37 37 26 38 38 25 39 39 108.8025 108.0218 95.7848 120.5407 110.2327 110.563 107.4239 114.4547 115.0861 119.187 119.1831 121.6298 119.2595 119.2706 121.469 117.667 117.7026 124.6249 118.2046 120.932 120.8583 121.2369 118.9242 119.8389 120.4349 120.6011 118.964 120.4473 119.1036 120.4492 118.5083 118.8451 122.6466 117.4855 120.3545 122.1522 125.3541 114.5425 120.1026 119.365 119.2313 121.4037 120.5614 121.7506 117.688 115.8576 123.8188 120.3233 120.5797 118.2257 121.1946 120.9022 118.8701 120.2277 120.6885 118.7789 120.5326 120.4888 118.3536 121.1576 120.4123 119.9925 119.5952 120.6635 119.9137 119.4228 119.992 120.2938 119.7142 -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 3 4 9 2 2 3 3 4 4 16 6 6 5 5 10 10 13 13 8 8 13 13 8 8 10 10 7 7 12 12 7 7 11 11 1 1 15 15 1 1 10 10 8 8 28 28 8 8 29 29 7 7 30 30 19 19 20 20 17 17 20 20 17 17 19 19 5 5 12 12 14 14 22 22 14 14 21 21 6 6 14 14 14 14 33 33 17 17 34 34 17 17 35 35 19 19 36 36 20 20 38 1 1 1 1 1 1 1 1 1 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 2 2 2 9 9 9 9 9 9 6 16 16 19 19 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 40 40 40 10 15 10 15 10 15 19 12 18 14 23 11 12 11 12 9 27 9 27 18 30 18 30 15 28 15 28 16 29 16 29 7 27 7 27 11 31 11 31 9 31 9 31 5 18 5 18 16 32 16 32 21 22 21 22 6 23 6 23 25 33 25 33 13 32 13 32 24 34 24 34 26 35 26 35 24 36 24 36 26 38 26 38 23 37 23 37 25 39 25 39 21 37 21 37 22 39 22 71.4065 -61.0679 -174.9095 -95.3185 85.4897 17.1764 -162.0155 152.958 -26.2338 179.4821 -1.8198 178.5036 179.2184 -0.9886 0.4815 -179.8583 -179.659 0.0012 -0.32 -179.5006 179.824 0.6434 -0.0075 179.9451 179.8485 -0.199 -0.4338 179.6731 179.9138 0.0206 0.0743 -179.8504 179.7267 -0.198 -179.0239 0.1574 0.1066 179.2878 179.0803 0.0749 -0.0499 -179.0553 0.2149 179.2012 -179.8929 -0.9066 -179.8023 -0.1423 0.1236 179.7835 -0.0603 179.9452 179.9878 -0.0067 0.0405 -179.9803 -179.9418 0.0374 179.7652 -0.0356 -0.2533 179.9459 -0.0246 179.9563 179.9939 -0.0251 179.8312 -0.1741 0.1361 -179.8692 -0.0219 179.9857 -180.0006 0.0069 -0.0197 179.9976 179.9591 -0.0236 -179.7727 0.161 0.0115 179.9452 -0.0065 180.0007 -179.9869 0.0203 -0.0029 -179.9618 179.9895 0.0306 -0.0115 -180.0011 179.9709 -0.0187 0.0082 179.9673 -179.9236 0.0355 0.025 -179.9853 -179.9822 -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|-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 0 348.29059999999976 AuxInfo=1/0/N:26,25,24,22,21,20,23,13,11,18,15,12,10,17,8,7,16,9,14,19,5,6,2,3,4,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:40SOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s7s9;s8;s8;s7;;s9s11;s5s12;s14;s13s16;s6s14;s14;s17;s17;s19;s21s23;s20;s22s25;s10;s11;s12;s13;s15;s18;s20;s21;s22;s23;s24;s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635024 0.000000 1.455674 2.485953 0.000000 1.454663 2.503168 2.528723 0.000000 8.147841 8.716525 8.523808 8.855865 0.000000 8.652406 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1.17432 0.81401 0.75093 0.55594 0.93169 0.93528 0.77483 0.12746 0.13560 0.23103 1.17425 0.81370 0.76807 0.32543 0.84995 0.96153 0.81869 -0.02630 -0.11622 0.20996 1.17432 0.81397 0.75142 0.54808 0.94709 0.92415 0.76535 0.18281 0.03625 0.24249 1.17433 0.81399 0.75185 0.55686 0.94420 0.92228 0.76796 0.19712 0.10115 0.24228 1.17435 0.81397 0.75291 0.55123 0.94387 0.92533 0.76110 0.18879 0.08174 0.24275 1.17431 0.81405 0.75146 0.53502 0.93155 0.92867 0.78623 0.12070 0.12876 0.24395 1.17436 0.81412 0.75548 0.50613 0.92215 0.94728 0.76037 -0.01124 0.11793 0.23731 1.17437 0.81411 0.75553 0.51191 0.92640 0.94442 0.75826 0.00547 0.12490 0.23817 1.17437 0.81411 0.75573 0.51704 0.92794 0.94353 0.75664 0.01235 0.10466 0.23679 0.51306 0.19774 0.51755 0.22494 0.51565 0.23509 0.51785 0.22747 0.51183 0.20134 0.51542 0.23439 0.52023 0.24779 0.51912 0.23480 0.51912 0.23535 0.51703 0.24212 0.51942 0.24249 0.52014 0.24452 0.52011 0.24236 0.47042 0.13116 -7.4602 1.5474 -1.8817 7.8479 -203.0572 -138.8492 -163.8715 12.4023 -14.2881 -4.6832 -34.4646 29.7434 4.7211 12.4023 -14.2881 -4.6832 -902.0424 21.2073 -3.7040 -114.8893 84.4324 -71.4017 -13.3965 11.3492 1.3347 -16.8223 -23579.1251 -1862.0485 -352.0835 646.2067 -539.1257 110.8123 -8.9275 -5.8834 -13.0935 -3680.6641 -3533.0880 -460.5197 -166.2696 0.4929 69.0408 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 0 348.29059999999976 AuxInfo=1/0/N:26,25,24,22,21,20,23,13,11,18,15,12,10,17,8,7,16,9,14,19,5,6,2,3,4,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:40SOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s7s9;s8;s8;s7;;s9s11;s5s12;s14;s13s16;s6s14;s14;s17;s17;s19;s21s23;s20;s22s25;s10;s11;s12;s13;s15;s18;s20;s21;s22;s23;s24;s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860069 0.000000 1.618007 2.831579 0.000000 1.618646 2.818301 2.810629 0.000000 8.328925 8.755760 8.787355 9.211817 0.000000 8.874482 9.264420 9.520992 9.588711 1.310984 0.000000 4.135427 4.748258 4.528909 5.246982 4.276584 5.035141 0.000000 4.665455 5.205628 5.443621 5.439439 3.807302 4.212814 1.454026 0.000000 1.869416 2.766863 2.864397 2.870605 6.491138 7.005763 2.418493 2.796157 0.000000 2.797870 3.556964 3.113615 4.077182 5.707455 6.440038 1.430984 2.488221 1.387371 0.000000 4.119499 4.648644 5.251801 4.540638 5.019693 5.158867 2.495541 1.438415 2.406966 2.854933 0.000000 6.090135 6.559530 6.819180 6.821735 2.523198 2.790380 2.483949 1.424779 4.220826 3.784801 2.497755 0.000000 5.296854 5.849729 5.359694 6.529749 3.709770 4.759497 1.434649 2.491325 3.746231 2.501839 3.800976 2.850204 0.000000 11.070076 11.402563 11.838009 11.625350 3.611782 2.437132 7.410300 6.429770 9.208499 8.785384 7.115110 5.025239 7.196408 0.000000 2.826165 3.468354 4.131856 3.172068 6.256458 6.508872 2.872966 2.468079 1.421739 2.487503 1.393881 3.772674 4.307237 8.507847 0.000000 6.900211 7.365061 7.366976 7.819543 1.432769 2.307959 2.849092 2.457983 5.070452 4.279866 3.781297 1.407254 2.456402 4.744460 4.926060 0.000000 12.510408 12.832602 13.249096 13.071022 4.801328 3.765383 8.793097 7.860745 10.646362 10.185108 8.564488 6.447727 8.480506 1.449754 9.957328 6.055157 0.000000 6.553953 7.049761 6.723858 7.684438 2.413982 3.587100 2.453142 2.849646 4.871335 3.768365 4.287792 2.464325 1.391541 5.996520 5.135063 1.436783 7.215192 0.000000 10.298027 10.668503 10.916099 11.005627 2.310167 1.425870 6.414429 5.638084 8.429838 7.831735 6.561244 4.216022 6.004232 1.450141 7.922371 3.609759 2.492296 4.723836 0.000000 10.618356 10.921194 11.549548 11.012388 4.155736 2.845583 7.305322 6.123835 8.798012 8.588325 6.533122 4.824667 7.371290 1.432027 7.913909 4.955147 2.481064 6.345006 2.528660 0.000000 13.141856 13.484070 13.737450 13.824873 5.005616 4.268507 9.229781 8.480890 11.273619 10.654492 9.358913 7.057610 8.700271 2.487468 10.734500 6.393828 1.431772 7.351830 2.844110 3.787069 0.000000 13.391665 13.682939 14.240375 13.830117 6.074555 4.925845 9.863973 8.809162 11.548976 11.216879 9.340642 7.435343 9.685152 2.488761 10.729051 7.232732 1.435247 8.475078 3.803416 2.841509 2.500285 0.000000 11.088439 11.474401 11.540944 11.917876 2.767465 2.503235 7.041427 6.507485 9.241523 8.471654 7.593577 5.133450 6.359578 2.482441 8.905154 4.199995 2.855315 4.983798 1.411599 3.807006 2.447462 4.290540 0.000000 12.497985 12.867640 12.957429 13.301886 4.184271 3.787594 8.459299 7.897364 10.646730 9.889641 8.936975 6.506387 7.761252 2.863413 10.269433 5.616312 2.465333 6.378638 2.456628 4.295005 1.402105 3.782050 1.418126 0.000000 11.643232 11.909515 12.668653 11.908905 5.553183 4.243240 8.552673 7.295566 9.868991 9.780971 7.525075 6.072706 8.711288 2.457797 8.869366 6.321242 2.843289 7.724829 3.799376 1.397696 4.274963 2.447818 4.939892 5.128303 0.000000 13.005406 13.270203 13.981934 13.308186 6.385103 5.117133 9.763164 8.570831 11.208333 11.042328 8.893949 7.282526 9.788613 2.856110 10.253237 7.347346 2.459920 8.696253 4.305646 2.458075 3.773337 1.395365 5.140042 4.925246 1.431171 0.000000 2.906674 3.656393 2.639535 4.372594 6.331418 7.201154 2.204398 3.490996 2.164251 1.095482 3.949950 4.682848 2.760907 9.599293 3.472022 4.944515 10.966258 4.145459 8.551260 9.506474 11.332025 12.061677 9.057484 10.470479 10.739717 11.964544 0.000000 4.985307 5.425114 6.230117 5.151986 5.158280 5.015325 3.483892 2.189353 3.409586 3.950365 1.095457 2.724117 4.676928 6.682320 2.159265 4.125513 8.117159 4.924897 6.344506 5.915813 9.045245 8.754675 7.513194 8.784337 6.773877 8.178324 5.045398 0.000000 6.721891 7.145606 7.611561 7.261028 2.774439 2.499716 3.484110 2.194626 4.878352 4.678110 2.747740 1.094717 3.944638 4.377030 4.136246 2.161207 5.825844 3.450863 3.853918 3.939008 6.619653 6.671699 4.996611 6.277764 5.104840 6.379198 5.646890 2.516754 0.000000 5.371366 5.924632 5.114988 6.737400 4.577481 5.719711 2.187908 3.481518 4.106667 2.730436 4.679543 3.945619 1.095424 8.145494 4.949289 3.453493 9.378578 2.163635 6.887448 8.403736 9.488489 10.629310 7.087653 8.456108 9.758576 10.799238 2.533717 5.632431 5.040059 0.000000 2.931110 3.485851 4.439356 2.735593 7.193854 7.322531 3.965792 3.472108 2.188353 3.461368 2.182071 4.676148 5.400283 9.167376 1.093639 5.913987 10.610287 6.209692 8.710878 8.436491 11.479297 11.275386 9.772138 11.106644 9.268401 10.682330 4.349762 2.521103 4.863592 6.020003 0.000000 7.470901 7.944502 7.486064 8.663988 2.562302 3.865438 3.457930 3.943093 5.864992 4.673613 5.381440 3.436407 2.176376 6.130896 6.211929 2.173265 7.203685 1.094330 4.744001 6.708529 7.124999 8.546906 4.684874 6.005898 8.105913 8.938074 4.875540 5.994832 4.326125 2.522572 7.291956 0.000000 9.559123 9.868142 10.531009 9.930806 3.732228 2.473412 6.378142 5.130266 7.753427 7.612177 5.460103 3.899876 6.582968 2.173758 6.834862 4.253098 3.463907 5.683115 2.743332 1.092818 4.657234 3.934275 4.146468 4.924071 2.174870 3.456374 8.565124 4.824361 2.937585 7.647573 7.344741 6.194764 0.000000 14.238352 14.572626 14.827495 14.914442 6.081020 5.364940 10.319400 9.577181 12.370110 11.745513 10.444381 8.153700 9.762050 3.476419 11.822915 7.479232 2.183703 8.402557 3.940683 4.661679 1.096573 2.721986 3.442494 2.171739 4.907410 4.111782 12.411721 10.107742 7.701384 10.524757 12.555860 8.122691 5.610337 0.000000 14.467340 14.755300 15.291040 14.919011 6.980953 5.897420 10.886054 9.866721 12.619520 12.254072 10.427877 8.480173 10.642792 3.477042 11.817753 8.202652 2.185641 9.394011 4.675189 3.937843 2.721666 1.096355 4.917046 4.118688 3.447636 2.168737 13.076326 9.850216 7.745580 11.556381 12.370818 9.385983 5.030584 2.482158 0.000000 10.681051 11.090313 10.998482 11.616527 2.449734 2.733807 6.563093 6.246235 8.873639 7.974989 7.465093 4.967723 5.704950 3.463791 8.702572 3.814324 3.949330 4.313791 2.157920 4.682667 3.443911 5.384514 1.094104 2.194013 5.907204 6.205250 8.454222 7.543604 5.068026 6.320158 9.641274 3.834984 4.836546 4.353860 5.996837 0.000000 13.163952 13.542353 13.517244 14.040786 4.848675 4.676346 9.065246 8.641543 11.336332 10.484742 9.763185 7.290125 8.229291 3.958551 11.061804 6.267269 3.456588 6.838316 3.443812 5.390145 2.168045 4.665754 2.178175 1.095150 6.196553 5.897428 10.979297 9.688898 7.172658 8.815910 11.943412 6.305433 6.003114 2.501612 4.816843 2.525118 0.000000 11.493692 11.732367 12.622967 11.629454 6.186809 4.887751 8.722203 7.377566 9.788766 9.855268 7.395185 6.288079 9.052551 3.450503 8.678194 6.759958 3.938818 8.191957 4.688643 2.163598 5.370526 3.433654 5.919662 6.199826 1.095584 2.188398 10.864583 6.531459 5.241174 10.128629 8.953477 8.690640 2.510124 5.984597 4.345593 6.836227 7.275649 0.000000 13.821274 14.063329 14.857745 14.041947 7.462443 6.183321 10.722557 9.483239 12.056475 11.967035 9.702290 8.239399 10.812237 3.951312 11.034327 8.384216 3.454964 9.750914 5.400942 3.443428 4.662560 2.165325 6.209707 5.901770 2.191332 1.095302 12.916114 8.917421 7.290439 11.836716 11.387708 10.019458 4.355160 4.816916 2.504854 7.282997 6.823168 2.512292 0.000000 2.361970 1.001635 3.084842 2.989815 9.754775 10.264245 5.713083 6.192391 3.664492 4.465166 5.581646 7.554373 6.783528 12.390692 4.340669 8.361367 13.821800 8.013690 11.668589 11.884178 14.482986 14.655434 12.474827 13.868168 12.845908 14.216120 4.441711 6.313442 8.125021 6.784287 4.200734 8.886719 10.825457 15.571018 15.730181 12.083188 14.538739 12.634191 14.990014 0.000000 0.5595512 0.0589135 0.0540784 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17766 NPrTT= 91538 LenC2= 13192 LenP2D= 40982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.06D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 272 272 272 272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1501.28430115030 -1500.94442505700 0.339876093303 -1500.84516742935 0.099257627650 -1500.59977172497 0.245395704379 -1501.85356854434 -1.253796819371 -1501.85929670088 -0.005728156539 -1501.95371285316 -0.094416152273 -1501.95537288502 -0.001660031862 -1501.95621950976 -0.000846624743 -1501.95653515815 -0.000315648389 -1501.95654856107 -0.000013402916 -1501.95655474177 -0.000006180705 -1501.95629106472 0.000263677049 -1501.95631026829 -0.000019203567 -1501.95629658766 0.000013680631 -1501.95631330260 -0.000016714945 -1501.95631392304 -0.000000620433 -1501.95631393088 -0.000000007849 -1501.95631393130 -0.000000000418 -1501.95631393137 -0.000000000071 -1501.95631393140 -0.000000000029 -1501.95631393 21 1.498537529631e+03 -7.896968893168e+03 2.706576771856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 939524096 MDV= 939343619 LenX= 939343619 LenY= 939255562 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93508319e+00 6.08793518e-01 -7.40298957e-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 16 8 8 8 7 7 6 6 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 -0.076585140 0.001366212 -0.019993628 0.012825354 -0.018011206 -0.084856505 0.060730771 0.150953761 0.050210615 0.059369119 -0.139322000 0.057027624 0.013574027 0.003525270 0.036206929 -0.016561318 -0.008202308 -0.036357606 0.009043603 0.005753117 -0.000324408 -0.009879381 -0.007338416 0.002283302 -0.047361967 0.021899757 -0.002355580 0.020146658 0.001238530 -0.004615454 0.016299290 -0.014297039 -0.000912509 -0.017595682 -0.001122825 0.003064067 -0.014998222 0.016481085 0.000974173 0.011198068 -0.006027837 -0.003068300 -0.016116228 -0.026152869 0.001629014 0.028104917 -0.022512379 0.007654669 -0.010788567 0.003259820 0.000071003 0.018940832 0.025672303 -0.001297955 -0.025754712 0.026495326 -0.007394963 0.008710932 -0.024534739 0.000507438 -0.009893622 0.022028295 -0.000100145 -0.008616006 -0.020982882 0.002356686 0.019600517 0.002205479 -0.002869362 -0.024160798 -0.003355867 0.002011820 0.024313310 0.000707968 -0.002622960 -0.025678492 0.002072153 0.002869771 0.003759415 0.004787169 0.001382138 -0.003475641 -0.003259686 0.000678460 -0.002077093 -0.004176634 0.000784128 0.003990191 0.003558899 -0.000835058 0.006050681 -0.003164109 0.000785180 -0.004133812 0.003693533 0.000374340 0.005051028 0.003010454 -0.001204423 -0.005496602 -0.002244349 0.000749138 -0.005297305 0.003081141 0.000454283 0.005256758 0.003168667 -0.000860778 -0.002484892 0.005348712 0.000216471 0.003236792 -0.005329949 -0.000240030 -0.003804978 -0.005177376 0.000690550 0.000558199 0.004904817 -0.003072129 0.150953761 0.026864677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1502.07583294458 -1502.07584254917 -0.000009604590 -1502.07584202102 0.000000528153 -1502.07584265774 -0.000000636728 -1502.07584268264 -0.000000024892 -1502.07584270935 -0.000000026717 -1502.07584271161 -0.000000002254 -1502.07584271179 -0.000000000187 -1502.07584271186 -0.000000000070 -1502.07584271 9 1.495713536283e+03 -7.742760531599e+03 2.632160046525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 939524096 MDV= 939343619 LenX= 939343619 LenY= 939255562 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.323126 -18.804746 -18.787337 -18.787149 -14.053040 -14.051287 -9.977139 -9.958883 -9.952165 -9.951939 -9.950357 -9.949537 -9.945671 -9.940603 -9.935163 -9.934369 -9.933972 -9.931265 -9.931209 -9.929634 -9.926628 -9.924499 -9.921343 -9.921029 -9.920713 -9.915816 -7.913669 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0.207920 0.211154 0.221727 0.230460 0.239433 0.240138 0.243384 0.251155 0.254716 0.261746 0.268370 0.273910 0.277204 0.280362 0.284612 0.292410 0.298121 0.310879 0.315631 0.319423 0.325424 0.326154 0.328615 0.332514 0.335577 0.335696 0.343002 0.343477 0.350444 0.352331 0.355743 0.361551 0.367810 0.370823 0.375951 0.376187 0.377584 0.379284 0.384673 0.387843 0.389933 0.392679 0.400631 0.404340 0.407129 0.408982 0.416130 0.419500 0.422234 0.428532 0.428960 0.435789 0.447069 0.466563 0.475687 0.478773 0.490063 0.491468 0.498967 0.510798 0.531819 0.539155 0.540150 0.549814 0.558288 0.575005 0.576063 0.584926 0.586564 0.597609 0.601890 0.609120 0.615383 0.621216 0.622311 0.623698 0.635236 0.637651 0.641531 0.669981 0.676834 0.692413 0.703175 0.710737 0.724737 0.733130 0.741701 0.753718 0.763803 0.778529 0.785965 0.789602 0.794303 0.810669 0.827541 0.843939 0.865765 0.870939 0.901609 0.925156 0.929178 0.942081 0.949655 0.958122 0.961962 0.973770 0.981165 0.985995 0.992596 0.996378 1.020686 1.031964 1.049458 1.056923 1.080774 1.117084 1.118548 1.147944 1.157673 1.159447 1.194664 1.198454 1.217018 1.223512 1.255786 1.284138 1.309751 1.317234 1.333639 1.388106 1.400176 1.423791 1.442517 1.461679 1.490051 1.565643 1.592743 5.005621 5.046516 5.080247 7.312184 22.233365 22.245478 22.443914 22.459155 22.534083 22.552653 22.559700 22.561131 22.564423 22.593098 22.647974 22.649193 22.677235 22.691312 22.703837 22.719618 22.738220 22.746587 22.764483 22.777256 31.470275 31.593300 41.350900 41.407158 41.446245 191.546009 121.098348 29.119352 29.118344 29.118439 22.045134 22.045252 15.952766 15.954343 15.953502 15.953613 15.953387 15.953027 15.954354 15.954247 15.953173 15.953475 15.954078 15.952620 15.954333 15.954366 15.955349 15.954198 15.954400 15.955578 15.955915 15.954138 18.407932 17.470575 17.476532 17.477091 2.582168 2.084105 2.776321 2.869239 1.520728 1.533157 1.610748 1.576933 1.694987 1.655317 1.748942 1.681816 1.653545 1.910536 1.971418 2.107682 1.580032 1.605824 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22732 0.97825 1.00464 1.16249 0.54767 1.79847 1.79658 1.79479 0.20893 0.20768 0.21027 0.71834 0.70981 0.65782 0.50954 0.26109 0.47791 1.13266 0.85919 0.96524 0.95956 1.07058 1.32331 0.94222 0.37229 0.56943 0.37295 1.13288 0.85885 0.98459 1.01162 1.18472 0.90541 1.16586 0.47070 0.32687 0.46107 1.13289 0.85885 0.98429 1.01251 1.21708 0.91891 1.11914 0.48685 0.33648 0.43553 1.15994 0.82997 0.90011 0.86513 0.93983 1.09451 0.80708 0.08320 0.15629 0.27680 1.15991 0.82999 0.89847 0.84843 0.95434 1.10217 0.79235 0.08892 0.15837 0.27415 1.17436 0.81382 0.75645 0.45107 0.91145 0.92133 0.77189 -0.17296 -0.23312 0.20977 1.17436 0.81380 0.75627 0.45571 0.92648 0.91361 0.76455 -0.18336 -0.25545 0.21071 1.17443 0.81386 0.75061 0.60296 0.76335 0.95841 0.85540 -0.06403 -0.03438 0.25453 1.17435 0.81390 0.75186 0.59022 0.92929 0.94482 0.74629 0.06614 0.17403 0.21150 1.17439 0.81399 0.75454 0.56110 0.92618 0.93134 0.75145 0.11334 0.12366 0.23955 1.17433 0.81392 0.75056 0.58783 0.92486 0.94894 0.74705 0.08484 0.22180 0.22186 1.17437 0.81401 0.75311 0.55726 0.93528 0.92582 0.75503 0.13319 0.10699 0.24180 1.17436 0.81374 0.75489 0.48794 0.91418 0.92268 0.76415 -0.19538 -0.04246 0.21191 1.17437 0.81405 0.75296 0.55229 0.92369 0.93647 0.75927 -0.00870 0.12545 0.21523 1.17441 0.81396 0.77003 0.36430 0.85068 0.93864 0.78466 0.01130 -0.09271 0.22037 1.17435 0.81383 0.75626 0.44465 0.91276 0.92482 0.77068 -0.35344 -0.08977 0.20947 1.17440 0.81400 0.75548 0.56830 0.93148 0.93672 0.73845 0.06155 0.15786 0.22760 1.17436 0.81386 0.76488 0.38184 0.84206 0.93848 0.80306 0.02238 0.00884 0.22955 1.17437 0.81400 0.75424 0.54588 0.96012 0.90721 0.74772 0.18273 0.04422 0.23228 1.17441 0.81399 0.75720 0.56553 0.94601 0.91955 0.73463 0.19375 0.09392 0.23911 1.17438 0.81401 0.75354 0.55048 0.93680 0.91863 0.75631 0.18128 0.08559 0.24813 1.17438 0.81404 0.75620 0.55173 0.93286 0.94424 0.73246 0.04288 0.14283 0.21695 1.17440 0.81412 0.75376 0.53640 0.91584 0.94225 0.75326 -0.02070 0.10147 0.24556 1.17442 0.81412 0.75532 0.53474 0.91296 0.94303 0.74484 -0.02030 0.12861 0.24580 1.17441 0.81415 0.75555 0.52973 0.91778 0.93718 0.74999 0.02349 0.09072 0.24254 0.50559 0.20110 0.51336 0.23076 0.50890 0.21036 0.51415 0.23424 0.50720 0.20926 0.51102 0.23017 0.51270 0.21878 0.51494 0.24137 0.51539 0.24325 0.50924 0.21264 0.51487 0.25187 0.51560 0.25290 0.51551 0.25209 0.47392 0.14339 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 S O O O N N C C 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 0.987323 -0.567426 -0.502589 -0.502542 -0.112873 -0.107108 0.395942 0.423326 -0.075142 -0.402392 -0.389533 -0.475998 -0.396861 0.194002 -0.245080 0.164368 0.436386 -0.365842 0.020674 -0.362778 -0.438118 -0.419149 -0.308565 -0.216360 -0.233543 -0.235540 0.293315 0.255877 0.280740 0.251607 0.283542 0.258813 0.268519 0.243686 0.241356 0.278118 0.233263 0.231499 0.232397 0.382685 0.00000 -2.55133318e+00 1.14203456e-02 -4.82523634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4848 0.0290 -1.2265 6.5999 -165.5649 -140.6582 -166.5079 2.0585 -14.6826 2.2454 -7.9879 16.9188 -8.9309 2.0585 -14.6826 2.2454 -642.6683 8.4731 2.3025 -112.9385 -2.6556 -133.1127 -35.4066 2.7407 -4.6204 12.1416 -21435.9516 -2110.4373 -334.0370 -275.2725 -1164.1629 -25.6190 -13.6066 149.6917 -28.2516 -3916.6763 -3823.2260 -501.7554 147.6156 11.6925 -88.7509 0 -1502.0758427 8.451E-9 1.536E-5 -5.9388077,12.5787154,-6.6399077,1.5304377,-10.9161877,1.6693804 C01 [X(C20H14N2O3S1)] -2.5513332 0.0114203 -0.4825236 @ 0.000033445 0.000098798 0.000045762 -0.000004811 -0.000014033 -0.000039847 -0.000026544 -0.000062153 -0.000013304 0.000008142 -0.000028537 0.000009259 -0.000025836 -0.000031400 -0.000003082 0.000032529 0.000032766 0.000012990 0.000000846 0.000007083 -0.000001029 -0.000013370 -0.000007380 -0.000000604 -0.000025209 0.000001953 -0.000004493 0.000004804 0.000000874 -0.000008163 -0.000000056 0.000003817 -0.000003666 0.000030257 -0.000008166 0.000001892 0.000004690 -0.000005424 0.000002502 0.000011664 0.000003041 0.000000397 0.000002762 -0.000000022 0.000002854 -0.000003697 0.000008327 -0.000010766 -0.000004781 0.000003600 0.000002517 -0.000011762 -0.000010475 0.000009857 -0.000023009 0.000007494 -0.000001191 -0.000006949 -0.000000561 0.000000352 0.000003132 -0.000000883 -0.000002364 0.000005888 -0.000002176 0.000001901 -0.000000737 -0.000003837 0.000001577 0.000002418 -0.000003819 0.000002815 -0.000000818 0.000002365 0.000001224 -0.000000060 0.000001795 -0.000003041 -0.000001349 -0.000002563 0.000001348 0.000001984 0.000000676 -0.000000954 -0.000001091 0.000004753 -0.000001774 0.000000169 -0.000001673 -0.000000357 -0.000000389 0.000000674 -0.000002752 0.000003147 -0.000000913 0.000001787 -0.000001944 -0.000000571 -0.000001136 0.000001548 -0.000000200 0.000004792 0.000000551 0.000001206 0.000001575 0.000000689 -0.000001364 0.000003656 -0.000000023 -0.000000774 0.000002244 -0.000000471 0.000001092 -0.000003891 0.000001184 0.000001271 -0.000000284 0.000003057 0.000005342 -0.000008601 348.29059999999976 AuxInfo=1/0/N:26,25,24,22,21,20,23,13,11,18,15,12,10,17,8,7,16,9,14,19,5,6,2,3,4,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:40SOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s7s9;s8;s8;s7;;s9s11;s5s12;s14;s13s16;s6s14;s14;s17;s17;s19;s21s23;s20;s22s25;s10;s11;s12;s13;s15;s18;s20;s21;s22;s23;s24;s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000160826 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.29059999999976 0 1 AuxInfo=1/0/N:26,25,24,22,21,20,23,13,11,18,15,12,10,17,8,7,16,9,14,19,5,6,2,3,4,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:40SOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s7s9;s8;s8;s7;;s9s11;s5s12;s14;s13s16;s6s14;s14;s17;s17;s19;s21s23;s20;s22s25;s10;s11;s12;s13;s15;s18;s20;s21;s22;s23;s24;s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9293.inp" -scrdir="/scratch/" chk=000160826-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 000160826 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 32 16 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 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 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| 0.000119 0.000019 0.088978 0.027354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.974871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2112.8110931217 296 692 296 94 94 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 40 40 40 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 0 348.29059999999976 AuxInfo=1/0/N:26,25,24,22,21,20,23,13,11,18,15,12,10,17,8,7,16,9,14,19,5,6,2,3,4,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:40SOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s7s9;s8;s8;s7;;s9s11;s5s12;s14;s13s16;s6s14;s14;s17;s17;s19;s21s23;s20;s22s25;s10;s11;s12;s13;s15;s18;s20;s21;s22;s23;s24;s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.860069 0.000000 1.618007 2.831579 0.000000 1.618646 2.818301 2.810629 0.000000 8.328925 8.755760 8.787355 9.211816 0.000000 8.874482 9.264419 9.520992 9.588710 1.310984 0.000000 4.135427 4.748258 4.528909 5.246981 4.276584 5.035141 0.000000 4.665455 5.205628 5.443621 5.439439 3.807303 4.212813 1.454025 0.000000 1.869417 2.766863 2.864398 2.870604 6.491138 7.005763 2.418493 2.796157 0.000000 2.797871 3.556964 3.113615 4.077182 5.707455 6.440037 1.430984 2.488221 1.387372 0.000000 4.119500 4.648644 5.251801 4.540639 5.019693 5.158866 2.495541 1.438415 2.406966 2.854933 0.000000 6.090135 6.559530 6.819180 6.821735 2.523199 2.790380 2.483949 1.424778 4.220825 3.784800 2.497755 0.000000 5.296855 5.849730 5.359694 6.529749 3.709770 4.759497 1.434650 2.491325 3.746232 2.501839 3.800976 2.850203 0.000000 11.070077 11.402563 11.838010 11.625351 3.611782 2.437133 7.410301 6.429770 9.208499 8.785384 7.115110 5.025240 7.196408 0.000000 2.826165 3.468353 4.131857 3.172067 6.256458 6.508872 2.872966 2.468079 1.421738 2.487503 1.393882 3.772674 4.307238 8.507848 0.000000 6.900211 7.365060 7.366976 7.819542 1.432770 2.307959 2.849091 2.457983 5.070452 4.279866 3.781296 1.407253 2.456402 4.744460 4.926060 0.000000 12.510409 12.832602 13.249096 13.071022 4.801328 3.765384 8.793097 7.860745 10.646361 10.185108 8.564488 6.447728 8.480506 1.449753 9.957328 6.055157 0.000000 6.553954 7.049761 6.723858 7.684438 2.413982 3.587100 2.453143 2.849646 4.871336 3.768365 4.287792 2.464325 1.391541 5.996520 5.135063 1.436783 7.215192 0.000000 10.298027 10.668502 10.916099 11.005626 2.310166 1.425869 6.414428 5.638083 8.429838 7.831734 6.561243 4.216022 6.004232 1.450141 7.922370 3.609759 2.492296 4.723836 0.000000 10.618357 10.921193 11.549548 11.012388 4.155736 2.845583 7.305321 6.123835 8.798011 8.588324 6.533122 4.824668 7.371290 1.432028 7.913908 4.955147 2.481064 6.345005 2.528659 0.000000 13.141857 13.484070 13.737451 13.824873 5.005616 4.268508 9.229781 8.480891 11.273619 10.654492 9.358913 7.057611 8.700271 2.487469 10.734501 6.393829 1.431772 7.351830 2.844111 3.787070 0.000000 13.391666 13.682939 14.240376 13.830117 6.074555 4.925846 9.863973 8.809162 11.548976 11.216879 9.340641 7.435344 9.685152 2.488761 10.729051 7.232732 1.435247 8.475077 3.803416 2.841510 2.500285 0.000000 11.088439 11.474401 11.540944 11.917876 2.767466 2.503236 7.041427 6.507485 9.241523 8.471654 7.593577 5.133450 6.359578 2.482441 8.905155 4.199995 2.855315 4.983797 1.411600 3.807006 2.447463 4.290540 0.000000 12.497985 12.867640 12.957429 13.301886 4.184270 3.787594 8.459298 7.897364 10.646730 9.889640 8.936974 6.506387 7.761251 2.863412 10.269433 5.616312 2.465333 6.378637 2.456628 4.295005 1.402106 3.782050 1.418125 0.000000 11.643233 11.909515 12.668653 11.908905 5.553183 4.243240 8.552672 7.295566 9.868991 9.780970 7.525074 6.072706 8.711288 2.457797 8.869366 6.321242 2.843289 7.724829 3.799376 1.397696 4.274963 2.447819 4.939892 5.128303 0.000000 13.005407 13.270203 13.981934 13.308186 6.385104 5.117133 9.763164 8.570831 11.208333 11.042328 8.893949 7.282527 9.788613 2.856110 10.253238 7.347346 2.459920 8.696253 4.305647 2.458075 3.773338 1.395365 5.140042 4.925246 1.431171 0.000000 2.906674 3.656393 2.639535 4.372594 6.331418 7.201153 2.204398 3.490995 2.164251 1.095482 3.949950 4.682847 2.760907 9.599293 3.472022 4.944515 10.966258 4.145459 8.551259 9.506474 11.332026 12.061677 9.057484 10.470478 10.739716 11.964544 0.000000 4.985307 5.425113 6.230117 5.151985 5.158280 5.015325 3.483892 2.189353 3.409586 3.950365 1.095457 2.724117 4.676928 6.682320 2.159265 4.125513 8.117159 4.924898 6.344505 5.915813 9.045245 8.754676 7.513195 8.784336 6.773877 8.178324 5.045398 0.000000 6.721891 7.145606 7.611562 7.261028 2.774439 2.499716 3.484109 2.194626 4.878352 4.678109 2.747740 1.094717 3.944638 4.377031 4.136246 2.161207 5.825844 3.450863 3.853918 3.939008 6.619653 6.671699 4.996611 6.277763 5.104840 6.379198 5.646890 2.516754 0.000000 5.371366 5.924632 5.114988 6.737399 4.577481 5.719712 2.187909 3.481518 4.106668 2.730436 4.679543 3.945618 1.095425 8.145495 4.949289 3.453493 9.378578 2.163636 6.887448 8.403736 9.488490 10.629310 7.087653 8.456108 9.758576 10.799238 2.533717 5.632431 5.040059 0.000000 2.931111 3.485850 4.439357 2.735593 7.193854 7.322531 3.965792 3.472108 2.188352 3.461368 2.182072 4.676148 5.400283 9.167376 1.093639 5.913986 10.610287 6.209693 8.710878 8.436491 11.479297 11.275386 9.772138 11.106643 9.268401 10.682330 4.349762 2.521103 4.863592 6.020004 0.000000 7.470901 7.944502 7.486065 8.663988 2.562302 3.865438 3.457931 3.943094 5.864992 4.673613 5.381440 3.436407 2.176376 6.130897 6.211929 2.173265 7.203684 1.094330 4.744000 6.708528 7.124999 8.546906 4.684874 6.005897 8.105913 8.938074 4.875540 5.994832 4.326125 2.522572 7.291956 0.000000 9.559124 9.868142 10.531009 9.930806 3.732228 2.473412 6.378142 5.130266 7.753426 7.612177 5.460102 3.899876 6.582968 2.173759 6.834862 4.253098 3.463907 5.683115 2.743332 1.092818 4.657234 3.934276 4.146468 4.924071 2.174870 3.456374 8.565123 4.824361 2.937585 7.647574 7.344741 6.194764 0.000000 14.238352 14.572626 14.827495 14.914442 6.081020 5.364940 10.319400 9.577181 12.370110 11.745513 10.444380 8.153700 9.762050 3.476419 11.822915 7.479232 2.183703 8.402556 3.940683 4.661679 1.096573 2.721986 3.442494 2.171740 4.907410 4.111783 12.411721 10.107742 7.701384 10.524758 12.555860 8.122691 5.610338 0.000000 14.467340 14.755300 15.291040 14.919010 6.980952 5.897420 10.886053 9.866721 12.619519 12.254071 10.427877 8.480173 10.642791 3.477041 11.817753 8.202652 2.185641 9.394010 4.675189 3.937843 2.721665 1.096354 4.917046 4.118687 3.447636 2.168737 13.076325 9.850216 7.745580 11.556381 12.370817 9.385983 5.030584 2.482158 0.000000 10.681051 11.090313 10.998483 11.616527 2.449734 2.733808 6.563094 6.246235 8.873640 7.974989 7.465092 4.967723 5.704950 3.463791 8.702573 3.814324 3.949330 4.313790 2.157920 4.682667 3.443911 5.384513 1.094104 2.194013 5.907203 6.205250 8.454222 7.543604 5.068026 6.320159 9.641274 3.834984 4.836546 4.353859 5.996836 0.000000 13.163952 13.542353 13.517244 14.040786 4.848675 4.676346 9.065246 8.641543 11.336332 10.484742 9.763185 7.290125 8.229291 3.958551 11.061804 6.267270 3.456588 6.838316 3.443812 5.390145 2.168045 4.665753 2.178175 1.095150 6.196553 5.897428 10.979297 9.688898 7.172658 8.815911 11.943412 6.305433 6.003114 2.501611 4.816842 2.525118 0.000000 11.493693 11.732367 12.622968 11.629454 6.186809 4.887750 8.722202 7.377567 9.788766 9.855267 7.395185 6.288080 9.052551 3.450503 8.678194 6.759958 3.938818 8.191957 4.688642 2.163598 5.370525 3.433654 5.919662 6.199825 1.095584 2.188397 10.864583 6.531459 5.241174 10.128629 8.953478 8.690640 2.510124 5.984596 4.345593 6.836227 7.275648 0.000000 13.821274 14.063329 14.857745 14.041946 7.462442 6.183321 10.722556 9.483239 12.056474 11.967034 9.702289 8.239399 10.812236 3.951311 11.034327 8.384215 3.454964 9.750913 5.400941 3.443428 4.662559 2.165324 6.209707 5.901769 2.191332 1.095301 12.916113 8.917421 7.290438 11.836716 11.387708 10.019458 4.355160 4.816916 2.504854 7.282996 6.823167 2.512291 0.000000 2.361970 1.001635 3.084842 2.989815 9.754775 10.264244 5.713083 6.192391 3.664492 4.465166 5.581646 7.554372 6.783529 12.390692 4.340669 8.361366 13.821800 8.013691 11.668589 11.884178 14.482987 14.655434 12.474827 13.868168 12.845908 14.216120 4.441711 6.313441 8.125021 6.784287 4.200734 8.886720 10.825457 15.571018 15.730181 12.083189 14.538740 12.634191 14.990013 0.000000 C20H14N2O3S 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 0 348.29059999999976 AuxInfo=1/0/N:26,25,24,22,21,20,23,13,11,18,15,12,10,17,8,7,16,9,14,19,5,6,2,3,4,1/E:(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,24.1,25.1/rA:40SOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;s1;s7s9;s8;s8;s7;;s9s11;s5s12;s14;s13s16;s6s14;s14;s17;s17;s19;s21s23;s20;s22s25;s10;s11;s12;s13;s15;s18;s20;s21;s22;s23;s24;s25;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5595513 0.0589135 0.0540784 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= 17766 NPrTT= 91538 LenC2= 13192 LenP2D= 40982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.06D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 272 272 272 272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1501.38649315155 -1500.98117676769 0.405316383859 -1501.41582104482 -0.434644277136 -1500.80785482618 0.607966218643 -1502.04825558067 -1.240400754491 -1502.00934487506 0.038910705614 -1502.03257497687 -0.023230101817 -1502.07261380995 -0.040038833072 -1502.07529526025 -0.002681450299 -1502.07546515211 -0.000169891864 -1502.07549610780 -0.000030955692 -1502.07580229578 -0.000306187982 -1502.07580597977 -0.000003683991 -1502.07575809312 0.000047886655 -1502.07582607442 -0.000067981302 -1502.07582947797 -0.000003403548 -1502.07582956109 -0.000000083122 -1502.07582957116 -0.000000010068 -1502.07582957207 -0.000000000913 -1502.07582957229 -0.000000000214 -1502.07582957227 0.000000000013 -1502.07582957 21 1.495713610173e+03 -7.742760596975e+03 2.632160064108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285514 IEndB= 285514 NGot= 939524096 MDV= 939343135 LenX= 939343135 LenY= 939255078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.12D+03 4.65D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 6.33D+02 4.62D+00. 120 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.16D+00 2.21D-01. 120 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.90D-03 9.49D-03. 107 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 9.43D-07 6.88D-05. 24 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.48D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.37D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 614 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 361.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 662.968 3.619 305.755 -0.971 -1.418 116.940 1252.462 25.674 777.011 -18.972 -10.565 228.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4876.300S Tue Sep 5 16:30:16 2017 -88.32312 -18.80475 -18.78733 -18.78715 -14.05304 -14.05129 -9.97714 -9.95888 -9.95217 -9.95194 -9.95036 -9.94954 -9.94567 -9.94060 -9.93516 -9.93437 -9.93397 -9.93127 -9.93121 -9.92963 -9.92663 -9.92450 -9.92134 -9.92103 -9.92071 -9.91582 -7.91367 -5.93326 -5.93235 -5.93078 -1.00607 -0.95519 -0.92023 -0.90304 -0.83272 -0.81534 -0.79159 -0.76427 -0.74644 -0.73785 -0.71387 -0.69006 -0.68929 -0.68105 -0.65571 -0.62635 -0.59891 -0.58057 -0.57232 -0.57080 -0.56114 -0.52818 -0.50088 -0.48926 -0.48601 -0.47870 -0.47471 -0.46114 -0.45319 -0.44100 -0.43273 -0.42749 -0.41676 -0.41094 -0.40347 -0.39892 -0.39693 -0.39260 -0.38685 -0.37962 -0.37520 -0.37022 -0.36346 -0.36178 -0.35783 -0.34991 -0.32950 -0.32404 -0.32297 -0.31155 -0.30747 -0.30434 -0.29042 -0.28725 -0.28005 -0.27516 -0.26583 -0.26101 -0.24913 -0.24820 -0.23964 -0.22821 -0.20614 -0.19373 -0.14136 -0.12187 -0.09588 -0.08102 -0.07246 -0.05689 -0.04030 -0.03457 -0.00983 -0.00555 0.01013 0.03233 0.04192 0.04727 0.07901 0.09310 0.09398 0.09707 0.09984 0.10423 0.11264 0.12065 0.12320 0.12518 0.13277 0.13976 0.14385 0.14678 0.15689 0.15964 0.17108 0.18308 0.18860 0.19268 0.20278 0.20792 0.21115 0.22173 0.23046 0.23943 0.24013 0.24338 0.25115 0.25471 0.26175 0.26837 0.27391 0.27720 0.28036 0.28461 0.29240 0.29812 0.31088 0.31564 0.31943 0.32543 0.32615 0.32862 0.33252 0.33557 0.33570 0.34300 0.34348 0.35045 0.35233 0.35575 0.36155 0.36781 0.37083 0.37595 0.37619 0.37759 0.37928 0.38468 0.38784 0.38994 0.39269 0.40063 0.40434 0.40713 0.40898 0.41614 0.41950 0.42224 0.42853 0.42896 0.43579 0.44707 0.46657 0.47569 0.47877 0.49006 0.49147 0.49898 0.51080 0.53182 0.53915 0.54015 0.54982 0.55829 0.57501 0.57607 0.58493 0.58657 0.59761 0.60189 0.60912 0.61538 0.62122 0.62231 0.62370 0.63524 0.63765 0.64153 0.66998 0.67684 0.69241 0.70317 0.71074 0.72474 0.73313 0.74171 0.75371 0.76380 0.77852 0.78597 0.78961 0.79429 0.81067 0.82754 0.84395 0.86576 0.87094 0.90161 0.92515 0.92918 0.94207 0.94965 0.95812 0.96196 0.97377 0.98117 0.98599 0.99259 0.99637 1.02068 1.03197 1.04945 1.05692 1.08077 1.11707 1.11854 1.14794 1.15766 1.15944 1.19466 1.19845 1.21702 1.22351 1.25577 1.28414 1.30975 1.31723 1.33363 1.38810 1.40018 1.42379 1.44252 1.46168 1.49005 1.56565 1.59275 5.00562 5.04652 5.08025 7.31219 22.23337 22.24548 22.44391 22.45916 22.53408 22.55265 22.55970 22.56113 22.56442 22.59310 22.64797 22.64919 22.67724 22.69131 22.70384 22.71962 22.73822 22.74659 22.76448 22.77726 31.47028 31.59330 41.35090 41.40716 41.44625 191.54601 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 S O O O N N C C 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 0.987374 -0.567437 -0.502610 -0.502540 -0.112866 -0.107089 0.395919 0.423326 -0.075134 -0.402383 -0.389544 -0.475958 -0.396862 0.193967 -0.245093 0.164331 0.436375 -0.365843 0.020678 -0.362736 -0.438107 -0.419142 -0.308552 -0.216363 -0.233545 -0.235532 0.293312 0.255875 0.280742 0.251605 0.283545 0.258810 0.268496 0.243682 0.241358 0.278104 0.233260 0.231499 0.232392 0.382686 0.00000 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 25 26 S O O O N N C C C C C C C C C C C C C C C C C C C C 0.987374 -0.184751 -0.502610 -0.502540 -0.112866 -0.107089 0.395919 0.423326 -0.075134 -0.109071 -0.133668 -0.195216 -0.145258 0.193967 0.038452 0.164331 0.436375 -0.107032 0.020678 -0.094241 -0.194425 -0.177785 -0.030448 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