Gaussian 09 GINC-KIMIK2022 CBGUSER 000178677 EM64L-G09RevD.01 13-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 372.4659999999997 0 1 AuxInfo=1/0/N:24,18,22,23,14,15,20,21,11,12,19,13,17,7,8,9,16,10,6,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:38SSSS1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s3s8;s2s4s5;s7;s7;;s11s13;s12s13;s1s3s6;s6;s13;;s17;s17;s19s20;s19s21;s19;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22601.inp" -scrdir="/scratch/" chk=000178677.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 000178677 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 0 0 0 0 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 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 11 11 12 12 13 13 13 14 15 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 24 8 16 9 10 9 16 10 7 8 10 16 17 11 12 9 14 25 15 26 14 15 18 27 28 20 21 29 30 31 22 23 24 22 32 23 33 34 35 36 37 38 1.7257 1.7542 1.7145 1.7916 1.7164 1.7531 1.6739 1.4297 1.3924 1.4193 1.2867 1.3983 1.3919 1.3919 1.3362 1.3949 1.0869 1.395 1.0868 1.3948 1.3948 1.4916 1.0867 1.0868 1.3949 1.3948 1.0954 1.0954 1.0945 1.3947 1.395 1.4914 1.3949 1.087 1.3948 1.087 1.0868 1.0868 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 7 7 8 16 5 5 11 1 1 5 2 2 3 2 2 4 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 1 1 3 6 6 20 13 13 13 29 29 30 22 22 23 17 17 22 17 17 23 19 19 20 19 19 21 19 19 19 36 36 37 1 2 3 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 10 16 8 10 10 17 11 12 12 5 9 9 3 8 8 4 5 5 14 25 25 15 26 26 15 18 18 13 27 27 13 28 28 3 6 6 20 21 21 29 30 31 30 31 31 23 24 24 22 32 32 23 33 33 20 34 34 21 35 35 36 37 38 37 38 38 95.163 91.1213 94.5715 124.6226 123.022 112.3461 116.0042 119.779 119.8009 120.4201 127.6895 116.8833 115.2346 128.1727 112.8122 118.9535 120.8574 108.4597 130.5589 119.7946 120.7938 119.4116 119.785 120.7795 119.4355 120.0057 120.0069 119.9874 119.9927 119.3072 120.7001 120.002 119.3052 120.6928 114.4013 122.8003 122.7983 120.002 120.0032 119.9947 111.1385 111.1486 110.0656 106.9872 108.7042 108.6961 120.0035 120.0298 119.9667 119.998 120.5765 119.4253 120.0072 120.5762 119.4163 120.0026 120.6979 119.2994 119.9939 120.6919 119.3141 111.1317 111.1582 110.0663 106.9874 108.7148 108.6816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 10 10 9 9 16 16 9 9 8 8 10 10 7 7 10 10 7 7 8 8 17 17 16 16 5 5 12 12 5 5 11 11 1 1 5 5 7 7 25 25 7 7 26 26 15 15 18 18 14 14 18 18 14 14 14 15 15 15 6 6 21 21 6 6 20 20 23 23 24 24 22 22 24 24 22 22 22 23 23 23 17 17 32 32 17 17 33 33 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 8 8 16 16 9 9 10 10 9 9 16 16 7 7 7 7 8 8 8 8 10 10 10 10 16 16 17 17 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 22 22 22 22 23 23 23 23 5 9 3 6 3 8 4 5 2 8 1 6 11 12 11 12 1 9 1 9 2 4 2 4 1 3 20 21 14 25 14 25 15 26 15 26 2 3 2 3 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 29 30 31 29 30 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 36 37 38 36 37 38 19 34 19 34 19 35 19 35 176.2873 1.6054 -0.8398 179.2625 177.8304 0.75 174.9766 -1.3831 -175.8439 1.0803 0.0737 179.9714 89.9992 -89.9909 -88.8111 91.1988 5.073 179.8295 -176.0055 -1.249 -179.3522 4.7618 1.7062 -174.1798 179.8433 -0.0459 90.004 -90.049 -179.9924 -0.0199 -0.0023 179.9702 179.999 -0.0421 0.0089 179.9678 175.4776 -1.8996 0.1283 -177.2488 -0.0066 -179.8984 -179.9795 0.1287 -0.0066 179.882 -179.966 -0.0774 0.0089 179.8991 179.9992 -0.1106 -0.0023 -179.8893 -179.9926 0.1204 -149.327 -30.2867 90.1913 30.6634 149.7036 -89.8183 179.953 0.1116 0.006 -179.8354 -179.9502 -0.1187 -0.0032 179.8283 -0.0034 179.8853 179.9247 -0.1865 0.0062 -179.8782 -179.922 0.1936 -148.8782 -29.8358 90.6308 31.05 150.0924 -89.441 -0.0027 -179.893 179.8405 -0.0498 -0.0029 179.8831 -179.8364 0.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 87278 LenC2= 13474 LenP2D= 39791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.02D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00878 0.00881 0.01133 0.01305 0.01433 0.01525 0.01628 0.01634 0.01651 0.01936 0.02075 0.02121 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02162 0.02164 0.02169 0.02177 0.02180 0.02216 0.02519 0.03034 0.03969 0.04305 0.07160 0.07178 0.07272 0.07317 0.09380 0.15690 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16031 0.16158 0.18392 0.22002 0.22009 0.22979 0.23114 0.23998 0.24105 0.24370 0.24992 0.24993 0.25000 0.25010 0.25035 0.25064 0.25236 0.25259 0.25436 0.26748 0.27034 0.28074 0.32012 0.32681 0.33288 0.33939 0.34136 0.34200 0.34207 0.34209 0.34298 0.34378 0.34591 0.35162 0.35170 0.35180 0.35182 0.35185 0.35192 0.35231 0.35442 0.39518 0.40855 0.41092 0.42166 0.42264 0.42723 0.42828 0.44898 0.45654 0.46470 0.46477 0.46487 0.46540 0.46657 0.46905 0.47404 0.49192 0.59145 0.82620 RFO step: Lambda=-2.65105066D-06. 1 2 0.00093253 0.00000070 0.00000050 0.00000045 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 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 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 3.42018 3.49874 3.41361 3.52793 3.39364 3.61234 3.18018 2.75140 2.65979 2.65333 2.40802 2.69217 2.66647 2.66669 2.58613 2.66576 2.06882 2.66548 2.06877 2.68288 2.68313 2.86848 2.07147 2.07149 2.68088 2.68071 2.08614 2.08606 2.09263 2.68185 2.68219 2.87007 2.66570 2.06909 2.66543 2.06898 2.07267 2.07272 2.08690 2.08677 2.09326 1.63665 1.57720 1.62334 2.13172 2.13012 2.02135 2.22206 2.08720 2.08724 2.10866 2.18064 2.08844 2.01410 2.25748 1.93669 2.08902 2.16783 1.87544 2.23992 2.08166 2.09091 2.11058 2.08165 2.09085 2.11065 2.06537 2.10891 2.10867 2.11449 2.08362 2.08507 2.11452 2.08366 2.08500 1.98732 2.10377 2.19210 2.09848 2.09657 2.08717 1.94814 1.94822 1.93260 1.88768 1.87175 1.87197 2.05623 2.11351 2.11318 2.09048 2.08542 2.10729 2.09042 2.08501 2.10776 2.12094 2.08421 2.07803 2.12108 2.08411 2.07799 1.94647 1.94640 1.93947 1.88493 1.87132 1.87167 -3.14099 -0.00161 0.00191 -3.13853 -3.14026 0.00097 3.14061 -0.00071 -3.14135 0.00063 -0.00166 3.13871 1.55390 -1.57331 -1.58907 1.56690 -0.00298 3.14075 3.13991 0.00045 -3.13999 0.00190 0.00031 -3.14099 -3.14114 0.00175 1.55769 -1.63125 -3.12394 0.02603 0.00308 -3.13013 3.12408 -0.02592 -0.00295 3.13024 -3.14059 0.00069 -0.00101 3.14027 -0.00441 3.14050 3.12870 -0.00957 0.00415 -3.14061 -3.12895 0.00948 0.00551 -3.13940 -3.11272 0.02555 -0.00538 3.13939 3.11285 -0.02557 -2.63381 -0.51887 1.56542 0.53173 2.64667 -1.55223 3.10453 -0.03351 0.01003 -3.12801 -3.10561 0.03394 -0.01106 3.12849 0.00172 -3.13917 -3.11580 0.02649 -0.00278 3.13875 3.11475 -0.02691 -2.62637 -0.51741 1.56991 0.54008 2.64905 -1.54683 -0.00542 3.13548 3.13258 -0.00971 0.00752 -3.13401 -3.13201 0.00965 -0.00011 0.00032 0.00010 0.00002 -0.00007 -0.00027 -0.00017 -0.00003 0.00003 -0.00020 -0.00035 0.00005 -0.00011 -0.00016 -0.00066 -0.00003 -0.00004 -0.00002 -0.00003 -0.00014 -0.00015 -0.00008 -0.00006 -0.00006 -0.00022 -0.00026 -0.00004 -0.00004 -0.00007 -0.00016 -0.00014 -0.00008 0.00001 -0.00004 0.00000 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00006 -0.00008 -0.00010 -0.00004 0.00001 0.00007 -0.00009 -0.00034 -0.00003 -0.00002 0.00005 -0.00021 0.00005 0.00016 -0.00018 0.00002 0.00016 -0.00024 0.00001 0.00023 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00008 -0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00009 0.00006 0.00003 -0.00001 -0.00012 0.00014 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00010 -0.00005 -0.00006 -0.00005 0.00007 -0.00002 -0.00005 0.00005 0.00000 -0.00008 0.00003 0.00005 -0.00007 0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00022 -0.00020 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 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 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00062 0.00232 0.00007 0.00212 -0.00104 -0.00182 -0.00005 0.00003 0.00066 -0.00056 0.00036 0.00087 0.00006 -0.00001 -0.00037 -0.00006 0.00002 0.00009 0.00003 0.00006 -0.00008 -0.00006 0.00005 0.00005 -0.00012 -0.00002 0.00016 0.00017 -0.00002 0.00003 -0.00006 -0.00005 0.00006 -0.00004 0.00013 0.00002 0.00005 0.00004 0.00015 0.00015 0.00002 -0.00035 -0.00032 0.00054 -0.00014 -0.00016 0.00030 -0.00149 -0.00003 -0.00007 0.00010 -0.00007 0.00014 -0.00007 -0.00050 0.00040 0.00010 -0.00083 -0.00031 0.00114 -0.00005 0.00012 -0.00007 -0.00003 0.00018 -0.00014 0.00016 -0.00013 -0.00001 -0.00007 -0.00002 0.00009 -0.00010 -0.00004 0.00014 -0.00044 0.00008 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0.00165 0.00085 0.00306 -0.00289 -0.00335 0.00230 -0.00008 -0.00014 -0.00163 -0.00336 -0.00338 -0.00278 -0.00280 -0.00055 -0.00023 -0.00110 -0.00078 0.00245 0.00197 0.00301 0.00252 -0.00009 0.00150 -0.01941 -0.02108 0.00055 0.00032 0.00057 0.00034 -0.00044 -0.00030 -0.00046 -0.00032 -0.00169 0.00028 -0.00200 -0.00003 -0.00037 -0.00017 -0.00014 0.00006 0.00016 0.00012 0.00002 -0.00002 0.00008 -0.00013 0.00061 0.00041 0.00003 0.00007 -0.00050 -0.00046 0.00022 0.00038 0.00034 0.00077 0.00093 0.00088 -0.00165 -0.00112 0.00002 0.00055 0.00106 0.00129 -0.00057 -0.00035 -0.00066 -0.00056 -0.00003 0.00007 0.00009 0.00037 -0.00054 -0.00027 0.00004 0.00025 0.00017 0.00070 0.00091 0.00083 0.00061 0.00052 0.00007 -0.00003 0.00052 0.00025 0.00030 0.00002 0.00028 0.00009 0.00014 -0.00043 0.00073 -0.00087 -0.00002 0.00003 -0.00025 0.00011 0.00037 0.00044 -0.00008 -0.00007 -0.00011 -0.00008 -0.00006 -0.00009 -0.00006 -0.00007 -0.00006 -0.00013 -0.00004 -0.00005 -0.00011 -0.00011 -0.00010 -0.00010 -0.00003 -0.00006 -0.00006 -0.00015 -0.00008 -0.00005 -0.00009 -0.00006 -0.00005 -0.00004 -0.00010 -0.00010 -0.00005 0.00001 -0.00001 0.00005 -0.00010 0.00020 -0.00010 -0.00097 -0.00005 0.00002 0.00003 0.00002 -0.00012 0.00010 0.00021 -0.00009 -0.00012 0.00006 0.00010 -0.00016 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00018 -0.00048 0.00030 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00008 0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00003 0.00002 -0.00012 0.00002 0.00002 0.00002 -0.00078 0.00006 -0.00013 0.00047 -0.00066 0.00028 -0.00008 -0.00046 0.00090 -0.00011 0.00015 -0.00049 -0.00036 -0.00016 0.00019 0.00040 0.00097 0.00016 0.00045 -0.00036 0.00002 -0.00037 0.00054 0.00015 -0.00026 0.00042 -0.00146 -0.00143 0.00015 0.00015 -0.00006 -0.00006 -0.00014 -0.00017 0.00006 0.00004 -0.00080 0.00004 -0.00003 0.00081 0.00003 -0.00007 0.00003 -0.00007 -0.00004 0.00005 -0.00001 0.00008 -0.00001 0.00009 -0.00006 0.00004 0.00002 -0.00007 0.00007 -0.00003 0.00001 0.00005 0.00003 -0.00004 0.00000 -0.00002 -0.00008 -0.00009 -0.00010 -0.00011 0.00004 0.00010 0.00006 0.00012 0.00000 0.00005 -0.00004 0.00002 -0.00004 -0.00006 0.00000 -0.00002 0.00003 0.00009 0.00006 -0.00001 0.00005 0.00002 0.00007 0.00002 0.00008 0.00003 0.00001 0.00003 -0.00005 -0.00003 3.42046 3.49883 3.41375 3.52750 3.39437 3.61147 3.18017 2.75143 2.65954 2.65344 2.40839 2.69261 2.66640 2.66662 2.58602 2.66568 2.06876 2.66540 2.06871 2.68281 2.68307 2.86834 2.07142 2.07144 2.68077 2.68060 2.08605 2.08596 2.09261 2.68179 2.68212 2.86992 2.66562 2.06904 2.66534 2.06892 2.07262 2.07267 2.08680 2.08668 2.09321 1.63666 1.57719 1.62339 2.13162 2.13031 2.02125 2.22109 2.08715 2.08725 2.10869 2.18066 2.08832 2.01420 2.25769 1.93660 2.08890 2.16789 1.87554 2.23975 2.08165 2.09089 2.11061 2.08164 2.09082 2.11070 2.06540 2.10889 2.10866 2.11447 2.08365 2.08506 2.11450 2.08369 2.08499 1.98750 2.10329 2.19240 2.09849 2.09652 2.08722 1.94815 1.94824 1.93252 1.88769 1.87177 1.87199 2.05627 2.11349 2.11316 2.09046 2.08540 2.10732 2.09041 2.08496 2.10781 2.12091 2.08421 2.07806 2.12104 2.08411 2.07803 1.94650 1.94642 1.93935 1.88494 1.87134 1.87170 3.14141 -0.00155 0.00178 -3.13805 -3.14092 0.00125 3.14052 -0.00116 -3.14045 0.00052 -0.00152 3.13822 1.55354 -1.57347 -1.58888 1.56730 -0.00201 3.14091 3.14036 0.00009 -3.13997 0.00153 0.00085 -3.14084 -3.14140 0.00217 1.55623 -1.63268 -3.12380 0.02618 0.00302 -3.13018 3.12393 -0.02609 -0.00289 3.13027 -3.14138 0.00073 -0.00104 3.14107 -0.00438 3.14043 3.12873 -0.00964 0.00410 -3.14056 -3.12896 0.00956 0.00550 -3.13932 -3.11278 0.02559 -0.00536 3.13931 3.11292 -0.02559 -2.63379 -0.51882 1.56545 0.53170 2.64667 -1.55225 3.10445 -0.03360 0.00993 -3.12812 -3.10557 0.03404 -0.01100 3.12861 0.00172 -3.13912 -3.11584 0.02651 -0.00282 3.13869 3.11474 -0.02693 -2.62634 -0.51732 1.56997 0.54007 2.64910 -1.54681 -0.00535 3.13550 3.13266 -0.00968 0.00753 -3.13398 -3.13206 0.00962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000657 0.000093 0.004106 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.653680e-07 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 11 11 12 12 13 13 13 14 15 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 24 8 16 9 10 9 16 10 7 8 10 16 17 11 12 9 14 25 15 26 14 15 18 27 28 20 21 29 30 31 22 23 24 22 32 23 33 34 35 36 37 38 1.8099 1.8515 1.8064 1.8669 1.7958 1.9116 1.6829 1.456 1.4075 1.4041 1.2743 1.4246 1.411 1.4112 1.3685 1.4107 1.0948 1.4105 1.0947 1.4197 1.4199 1.5179 1.0962 1.0962 1.4187 1.4186 1.1039 1.1039 1.1074 1.4192 1.4194 1.5188 1.4106 1.0949 1.4105 1.0949 1.0968 1.0968 1.1043 1.1043 1.1077 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 9 9 7 7 8 16 5 5 11 1 1 5 2 2 3 2 2 4 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 1 1 3 6 6 20 13 13 13 29 29 30 22 22 23 17 17 22 17 17 23 19 19 20 19 19 21 19 19 19 36 36 37 1 2 3 5 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 10 16 8 10 10 17 11 12 12 5 9 9 3 8 8 4 5 5 14 25 25 15 26 26 15 18 18 13 27 27 13 28 28 3 6 6 20 21 21 29 30 31 30 31 31 23 24 24 22 32 32 23 33 33 20 34 34 21 35 35 36 37 38 37 38 38 93.7734 90.3669 93.0107 122.1384 122.0467 115.8149 127.3144 119.5876 119.5899 120.8173 124.9414 119.659 115.3995 129.3441 110.9641 119.6919 124.2076 107.4546 128.3378 119.2705 119.8006 120.9271 119.2697 119.7971 120.9314 118.3371 120.8315 120.8177 121.1513 119.3825 119.4659 121.1531 119.3847 119.4619 113.8649 120.5371 125.598 120.2342 120.1248 119.5858 111.62 111.625 110.7298 108.1559 107.2437 107.2558 117.8136 121.0954 121.0763 119.7756 119.4855 120.7386 119.7722 119.462 120.7656 121.5211 119.4165 119.0623 121.5288 119.4109 119.0603 111.5243 111.5204 111.1233 107.9984 107.2185 107.239 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 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 16 16 8 8 10 10 9 9 16 16 9 9 8 8 10 10 7 7 10 10 7 7 8 8 17 17 16 16 5 5 12 12 5 5 11 11 1 1 5 5 7 7 25 25 7 7 26 26 15 15 18 18 14 14 18 18 14 14 14 15 15 15 6 6 21 21 6 6 20 20 23 23 24 24 22 22 24 24 22 22 22 23 23 23 17 17 32 32 17 17 33 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 8 8 16 16 9 9 10 10 9 9 16 16 7 7 7 7 8 8 8 8 10 10 10 10 16 16 17 17 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 22 22 22 22 23 23 23 5 9 3 6 3 8 4 5 2 8 1 6 11 12 11 12 1 9 1 9 2 4 2 4 1 3 20 21 14 25 14 25 15 26 15 26 2 3 2 3 13 27 13 27 13 28 13 28 11 27 11 27 12 28 12 28 29 30 31 29 30 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 36 37 38 36 37 38 19 34 19 34 19 35 19 180.0346 -0.0925 0.1096 -179.8243 -179.9238 0.0555 179.9435 -0.0405 -179.986 0.0362 -0.0951 179.8349 89.0318 -90.144 -91.0472 89.7769 -0.1707 179.9515 179.9037 0.0259 -179.9081 0.1088 0.0176 -179.9656 -179.974 0.1003 89.2492 -93.4639 -178.9888 1.4915 0.1767 -179.343 178.9963 -1.4851 -0.1692 179.3494 -179.9424 0.0393 -0.0577 179.9239 -0.2529 179.9373 179.2613 -0.5485 0.2376 -179.9439 -179.2754 0.5432 0.3157 -179.8747 -178.3455 1.4641 -0.308 179.8736 178.3534 -1.465 -150.906 -29.7292 89.6917 30.4661 151.6429 -88.9362 177.8764 -1.9202 0.5749 -179.2218 -177.9384 1.9448 -0.6338 179.2494 0.0986 -179.8614 -178.5221 1.5179 -0.1592 179.8372 178.4618 -1.5418 -150.4801 -29.6452 89.9491 30.9442 151.7791 -88.6266 -0.3105 179.6497 179.4836 -0.5563 0.4308 -179.5655 -179.4508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|26 H 1S|2S|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 0.74105 1.22731 0.97830 1.00553 1.10093 0.80074 1.79148 1.79606 1.80966 0.21079 0.21027 0.20813 0.62512 0.68435 0.85598 0.26128 0.37151 0.83682 0.74109 1.22725 0.97900 1.00530 1.10220 0.84696 1.79103 1.79696 1.80803 0.21101 0.21024 0.20876 0.61717 0.69405 0.82996 0.25958 0.40282 0.82212 0.74106 1.22730 0.97831 1.00580 1.10317 0.79460 1.79556 1.79246 1.80896 0.21048 0.21073 0.20846 0.67638 0.63595 0.84429 0.35707 0.30436 0.83659 0.74104 1.22736 0.97761 1.00866 1.07345 0.85245 1.79643 1.80086 1.79886 0.21198 0.21118 0.21195 0.66509 0.72310 0.68744 0.48792 0.66018 0.75712 1.15914 0.83100 0.81972 0.73899 0.97084 0.96418 1.16436 0.10844 0.03045 0.41102 1.15956 0.83053 0.86474 0.77409 0.93279 1.10178 0.94304 -0.15275 0.22468 0.25703 1.17428 0.81402 0.75856 0.33228 0.82160 0.83276 0.95955 -0.01144 0.07390 -0.16859 1.17412 0.81413 0.75180 0.33855 0.86105 0.89868 0.91972 -0.07409 -0.08639 0.23598 1.17401 0.81408 0.72907 0.76926 0.90843 0.90457 0.93471 0.12942 0.01816 0.30358 1.17454 0.81403 0.77406 0.65735 0.90825 0.82734 0.80494 0.14697 0.21652 0.30337 1.17437 0.81398 0.75748 0.52229 0.87216 0.81970 0.93819 0.11909 0.17335 0.14726 1.17437 0.81398 0.75712 0.52355 0.87411 0.81914 0.93739 0.12661 0.16977 0.14784 1.17439 0.81399 0.76354 0.35431 0.85789 0.80808 0.92955 0.00043 0.06348 -0.24392 1.17435 0.81402 0.75283 0.53693 0.87036 0.82551 0.94068 0.14235 0.19279 0.13686 1.17435 0.81402 0.75277 0.53642 0.86926 0.82707 0.94026 0.13401 0.20118 0.13580 1.17439 0.81402 0.77129 0.62846 0.89759 0.87396 0.84968 0.05476 0.27423 0.29435 1.17430 0.81391 0.76092 0.39969 0.85260 0.81110 0.95707 -0.08159 0.16382 -0.08804 1.17414 0.81430 0.72547 0.71843 0.90344 0.91225 0.94297 0.17273 0.19848 0.24582 1.17436 0.81403 0.75945 0.34987 0.89581 0.78361 0.92627 -0.07931 0.15240 -0.24411 1.17433 0.81402 0.75144 0.52103 0.91223 0.79698 0.93035 0.07664 0.22844 0.15672 1.17433 0.81402 0.75140 0.52074 0.91264 0.79690 0.93022 0.07780 0.22814 0.15618 1.17436 0.81403 0.75230 0.52924 0.90696 0.78911 0.93787 0.11250 0.23300 0.14053 1.17436 0.81403 0.75227 0.52932 0.90688 0.78923 0.93784 0.10987 0.23361 0.14032 1.17415 0.81429 0.72561 0.71525 0.89313 0.92326 0.93945 0.15646 0.22175 0.24924 0.51637 0.22401 0.51654 0.22447 0.51892 0.23466 0.51890 0.23472 0.51330 0.25827 0.51332 0.25817 0.51051 0.24362 0.51771 0.22987 0.51773 0.23007 0.52017 0.23936 0.52018 0.23942 0.51405 0.26129 0.51412 0.26131 0.51202 0.25015 0.0611 -2.7274 -0.0284 2.7283 -142.4086 -186.5356 -157.1404 27.1532 -0.3741 0.3808 19.6196 -24.5074 4.8878 27.1532 -0.3741 0.3808 74.2105 -167.9502 0.4622 31.1967 -129.5336 3.1665 16.9113 -54.6405 -0.3390 -2.1314 -14223.6418 -3169.2528 -631.4747 855.4488 -17.1041 390.8944 4.2372 -2.2422 4.3720 -3309.2287 -2518.9736 -619.7569 6.7652 1.4046 85.8513 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 0 372.4659999999997 AuxInfo=1/0/N:24,18,22,23,14,15,20,21,11,12,19,13,17,7,8,9,16,10,6,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:38SSSS1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s3s8;s2s4s5;s7;s7;;s11s13;s12s13;s1s3s6;s6;s13;;s17;s17;s19s20;s19s21;s19;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.369835 0.000000 3.153687 3.255975 0.000000 5.635792 3.138467 6.045084 0.000000 2.859147 2.651278 4.025811 2.781172 0.000000 2.729304 5.733407 2.848444 7.901640 5.272692 0.000000 3.228375 4.071805 5.250749 3.221668 1.455979 5.925743 0.000000 1.809882 2.627717 2.744559 4.007711 1.407500 3.909503 2.506239 0.000000 2.756775 1.806403 1.795838 4.266869 2.346551 3.944048 3.709990 1.368522 0.000000 4.109188 1.866902 4.398019 1.682879 1.404081 6.239062 2.502156 2.381946 2.606072 0.000000 3.791301 4.918764 5.992354 3.842938 2.477836 6.435055 1.411036 3.360790 4.547600 3.372250 0.000000 3.812151 4.913476 6.002671 3.824939 2.477965 6.454030 1.411152 3.369345 4.552554 3.362756 2.454088 0.000000 5.171585 6.884304 7.853044 5.282416 4.290924 7.819162 2.835032 5.169864 6.475170 5.183402 2.465276 2.465287 0.000000 4.734773 6.282283 7.266327 4.841440 3.766072 7.366842 2.434629 4.625933 5.884367 4.644212 1.410660 2.823755 1.419717 0.000000 4.751378 6.278020 7.274712 4.827063 3.766035 7.383329 2.434594 4.632032 5.888071 4.637203 2.823722 1.410514 1.419850 2.438276 0.000000 1.851454 4.492161 1.911566 6.641645 4.062411 1.274270 4.854649 2.672939 2.690673 4.972810 5.458373 5.475746 7.014643 6.516764 6.531214 0.000000 4.113154 6.481038 3.277768 8.968544 6.470464 1.424636 7.255382 5.069261 4.794880 7.286354 7.782135 7.799962 9.238132 8.760164 8.775910 2.419559 0.000000 6.502993 8.393326 9.311604 6.610579 5.808668 9.056703 4.352705 6.660568 7.980267 6.665124 3.856406 3.856268 1.517932 2.555129 2.555070 8.354288 10.481304 0.000000 6.948731 8.576228 5.366950 11.394520 9.105498 4.281270 10.023098 7.701025 7.127678 9.726701 10.562232 10.578922 12.092839 11.585980 11.601099 5.173407 2.857193 13.336628 0.000000 4.966785 7.033720 3.874051 9.609191 7.201693 2.465269 8.024931 5.820577 5.445506 7.943535 8.375051 8.743596 10.025129 9.382433 9.710740 3.312592 1.418660 11.263444 2.469250 0.000000 4.979597 7.094624 3.936914 9.656954 7.237052 2.463837 8.047262 5.856362 5.498254 7.990635 8.742849 8.409728 10.027959 9.702393 9.405289 3.338463 1.418570 11.259032 2.469372 2.451970 0.000000 6.332303 8.060157 4.884222 10.800068 8.488650 3.751281 9.377838 7.099613 6.581214 9.138855 9.761313 10.078509 11.424128 10.788105 11.074103 4.608486 2.447464 12.664517 1.419173 1.410630 2.819611 0.000000 6.341970 8.111987 4.932943 10.841457 8.517817 3.750183 9.396347 7.128140 6.623764 9.178725 10.075577 9.792418 11.426381 11.064858 10.809328 4.626529 2.447221 12.660510 1.419351 2.819430 1.410486 2.430709 0.000000 8.464020 9.862290 6.724186 12.769259 10.561517 5.799499 11.517379 9.162850 8.510634 11.116677 12.058602 12.075062 13.611425 13.095265 13.110324 6.676702 4.375774 14.853573 1.518775 3.861859 3.861744 2.558732 2.558645 0.000000 3.934272 4.738844 5.790011 3.953801 2.692786 6.373268 2.173705 3.404840 4.411722 3.411068 1.094772 3.441753 3.460038 2.185387 3.918416 5.391933 7.646009 4.738928 10.339112 8.066286 8.719993 9.431839 9.991488 11.806886 0.000000 3.969572 4.729035 5.808722 3.922814 2.692878 6.406941 2.173751 3.419604 4.420605 3.394379 3.441687 1.094748 3.460071 3.918425 2.185280 5.422826 7.677900 4.738773 10.369081 8.730162 8.120002 10.004092 9.480575 11.836438 4.338449 0.000000 5.454634 7.047312 7.972102 5.579143 4.645125 7.964181 3.426349 5.437414 6.653997 5.460385 2.170007 3.919920 2.179050 1.096174 3.433664 7.181545 9.336157 2.759207 12.129780 9.836899 10.367140 11.241049 11.703698 13.626298 2.511206 5.014570 0.000000 5.480351 7.040646 7.985804 5.556997 4.645156 7.991391 3.426364 5.446738 6.659926 5.449859 3.919900 2.169910 2.179136 3.433626 1.096186 7.204961 9.362525 2.758985 12.155564 10.388936 9.867544 11.725981 11.270465 13.652141 5.014573 2.511161 4.342539 0.000000 6.746348 8.903882 9.637445 7.254496 6.305817 9.196912 4.875517 7.058114 8.391342 7.227725 4.615231 4.114231 2.181198 3.429374 2.723300 8.576099 10.611885 1.103939 13.449417 11.486184 11.284037 12.867533 12.688930 14.958416 5.571467 4.828046 3.753216 2.519679 0.000000 6.742724 8.905226 9.635847 7.257153 6.305883 9.193502 4.875556 7.057188 8.390924 7.229182 4.112564 4.616824 2.181226 2.720592 3.431643 8.573066 10.608661 1.103895 13.446287 11.290648 11.473322 12.694506 12.855797 14.955230 4.825425 5.573774 2.514546 3.756749 1.787939 0.000000 7.340409 8.747513 9.994799 6.609476 6.273543 9.965836 4.842503 7.282141 8.547288 6.938029 4.344900 4.340924 2.172638 3.082490 3.077005 9.185861 11.388299 1.107373 14.245148 12.163413 12.164471 13.566445 13.567208 15.763899 5.183159 5.177335 3.193837 3.184287 1.780373 1.780476 0.000000 4.782546 6.887795 3.960464 9.318540 6.934881 2.689563 7.704500 5.618785 5.331209 7.692208 7.886020 8.551068 9.644689 8.881391 9.473130 3.344760 2.177277 10.865082 3.461545 1.094917 3.441846 2.183483 3.914317 4.741005 7.470672 8.667965 9.238647 10.232175 11.170958 10.814842 11.751039 0.000000 4.805617 6.996929 4.068160 9.404997 6.999215 2.686848 7.745144 5.683695 5.425637 7.777537 8.563358 7.935445 9.649504 9.470229 8.910237 3.389485 2.176892 10.856630 3.461790 3.441645 1.094857 3.914438 2.183590 4.741013 8.673860 7.544458 10.213550 9.272884 10.799627 11.149789 11.752605 4.342157 0.000000 7.088591 8.651305 5.598195 11.396031 9.158396 4.629295 10.055188 7.801093 7.252823 9.763584 10.331369 10.850116 12.094181 11.364077 11.834663 5.421568 3.436265 13.325078 2.178548 2.167025 3.916387 1.096809 3.428214 2.764062 9.904880 10.841050 11.738642 12.539560 13.584836 13.293269 14.218003 2.503132 5.011197 0.000000 7.104115 8.737260 5.673871 11.465939 9.206636 4.627834 10.086060 7.847420 7.321601 9.830095 10.856801 10.371904 12.098127 11.829788 11.389316 5.448997 3.436047 13.318453 2.178668 3.916230 2.166895 3.428171 1.096835 2.763757 10.840538 9.965762 12.520110 11.770307 13.281679 13.567405 14.219462 5.011105 2.503383 4.340087 0.000000 8.900082 10.033792 6.987004 12.991405 10.877285 6.299684 11.883166 9.495293 8.770025 11.361262 12.532108 12.369336 14.047286 13.596161 13.447236 7.096493 4.895887 15.314886 2.181052 4.617824 4.119659 3.429891 2.729186 1.104339 12.331470 12.037273 14.193037 13.938140 15.385146 15.486991 16.204478 5.570769 4.829778 3.755110 2.528563 0.000000 8.896305 10.013032 6.969716 12.974151 10.865821 6.299823 11.875804 9.484541 8.753991 11.345199 12.350419 12.539728 14.046346 13.432687 13.605820 7.090344 4.895816 15.316523 2.180953 4.116140 4.620777 2.724114 3.433782 1.104273 12.006195 12.348078 13.915875 14.212358 15.492209 15.387194 16.204021 4.824275 5.575200 2.519195 3.761350 1.786786 0.000000 8.982424 10.743753 7.544670 13.572298 11.254669 6.262143 12.120784 9.847681 9.305600 11.903052 12.615747 12.638329 14.063473 13.577768 13.598631 7.267908 4.873502 15.240555 2.178588 4.358700 4.351538 3.093480 3.083982 1.107705 12.387501 12.427976 14.076274 14.112167 15.301659 15.295217 16.190730 5.194616 5.184246 3.206600 3.190194 1.780673 1.780855 0.000000 0.3649790 0.0785833 0.0678634 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= 267 268 268 268 268 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 87278 LenC2= 13179 LenP2D= 38833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.01D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 266 267 267 267 267 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2394.15942614153 -2393.77234682215 0.387079319379 -2394.30929443441 -0.536947612261 -2394.52285244057 -0.213558006159 -2394.57828143853 -0.055428997965 -2394.59742977912 -0.019148340591 -2394.59898218755 -0.001552408426 -2394.59927546910 -0.000293281547 -2394.59937686850 -0.000101399400 -2394.59938174482 -0.000004876320 -2394.59944450939 -0.000062764570 -2394.59944737591 -0.000002866525 -2394.59944402050 0.000003355410 -2394.59945062037 -0.000006599867 -2394.59945091399 -0.000000293617 -2394.59945092346 -0.000000009473 -2394.59945092462 -0.000000001159 -2394.59945092466 -0.000000000043 -2394.59945092466 0.000000000007 -2394.59945092468 -0.000000000028 -2394.59945092 20 2.388391291969e+03 -1.059767945222e+04 3.339729293931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 939524096 MDV= 939338811 LenX= 939338811 LenY= 939248370 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. 2.40489634e-02 -1.07305786e+00 -1.11605470e-02 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 16 16 16 16 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 -0.028768601 -0.057537323 0.000627719 0.003904097 0.043267454 -0.001777417 0.046797400 0.042186506 0.000238960 -0.013294025 -0.000422413 -0.001903237 0.004991169 0.020512334 -0.000976355 -0.020719205 -0.013858323 0.000502741 0.003391537 0.002480682 0.000588033 -0.024658158 -0.000795898 -0.001275326 0.008129640 0.005926897 0.001650602 -0.014607899 -0.005923839 0.003715159 0.001091717 0.002079806 0.015293450 0.002039091 0.000982398 -0.015235833 -0.011174013 -0.010590372 0.000092022 0.003775769 0.003287484 0.008164270 0.004091819 0.002519036 -0.008223196 0.014212199 -0.025276249 -0.001148096 0.007999709 -0.007191021 -0.000010162 -0.003706577 -0.007844275 0.000280928 0.013937011 0.008204054 -0.000191276 0.002325802 -0.000752763 0.016415866 0.002273599 -0.000547490 -0.016583067 -0.004657183 -0.002294333 0.006923251 -0.004593892 -0.002204627 -0.006682733 0.006394537 0.005818330 0.000146937 0.003605520 0.003637938 0.003476787 0.003829473 0.003290120 -0.003699389 -0.003118036 -0.002454544 0.004358326 -0.002839771 -0.002835988 -0.004267262 -0.002524902 -0.002466091 -0.005167172 -0.002831464 -0.001990367 0.005182248 -0.008232025 0.001380959 -0.000317678 -0.004804981 -0.002158338 0.003470286 -0.004830548 -0.002116335 -0.003452685 0.003868456 0.001817574 0.004559279 0.003845591 0.001877235 -0.004597270 0.003294759 0.001788259 -0.005332808 0.003310121 0.001638721 0.005314889 0.008252265 -0.003435200 -0.000160795 0.057537323 0.011782330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2394.63670509417 -2394.63697894333 -0.000273849164 -2394.63697630540 0.000002637929 -2394.63698079025 -0.000004484851 -2394.63699001968 -0.000009229427 -2394.63699152626 -0.000001506578 -2394.63698828521 0.000003241050 -2394.63699382634 -0.000005541131 -2394.63699400973 -0.000000183389 -2394.63699401218 -0.000000002450 -2394.63699401259 -0.000000000409 -2394.63699401280 -0.000000000209 -2394.63699401279 0.000000000008 -2394.63699401 13 2.386371009590e+03 -1.044596025331e+04 3.265291802659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292226 IEndB= 292226 NGot= 939524096 MDV= 939338811 LenX= 939338811 LenY= 939248370 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 -88.148942 -88.139195 -88.138559 -88.048589 -14.093664 -14.028911 -10.024025 -10.010653 -9.996252 -9.976157 -9.969220 -9.957599 -9.936307 -9.929067 -9.929018 -9.922508 -9.922475 -9.920415 -9.914231 -9.914092 -9.910917 -9.910890 -9.905094 -9.896365 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0.143035 0.144766 0.151557 0.154040 0.157769 0.163580 0.167560 0.172268 0.181516 0.185803 0.194444 0.196122 0.208375 0.220512 0.235212 0.236122 0.242793 0.248276 0.249509 0.257147 0.259671 0.269654 0.270194 0.272743 0.279414 0.296792 0.301654 0.304670 0.306157 0.308450 0.318589 0.322227 0.326773 0.341106 0.341756 0.342798 0.344586 0.346334 0.351475 0.352535 0.360258 0.370443 0.374635 0.380694 0.381484 0.386366 0.386842 0.391069 0.393405 0.393918 0.405715 0.406584 0.416179 0.420445 0.423770 0.432652 0.433669 0.455746 0.459367 0.459916 0.470882 0.473713 0.482384 0.493229 0.493355 0.505164 0.509314 0.517563 0.522655 0.529991 0.538623 0.568808 0.571549 0.578687 0.583259 0.594307 0.607840 0.611626 0.614165 0.623104 0.625318 0.635721 0.636861 0.640515 0.647795 0.653278 0.675905 0.701415 0.703752 0.709457 0.712703 0.742531 0.749247 0.751530 0.760523 0.768159 0.795039 0.811054 0.834533 0.867534 0.880664 0.887231 0.894298 0.924843 0.934197 0.944157 0.955066 0.957111 0.964753 0.966237 0.982504 0.996203 1.025748 1.026713 1.036016 1.036808 1.047296 1.067923 1.071945 1.077690 1.078931 1.092274 1.128240 1.155849 1.161867 1.189678 1.205151 1.260520 1.269138 1.322694 1.329966 1.407592 1.455382 1.462541 1.482535 5.069972 5.074268 5.083477 5.091538 5.092624 5.112421 5.136942 5.159932 5.174277 5.188006 5.221082 5.251270 7.306552 7.432063 7.472025 7.604153 22.277976 22.322503 22.351733 22.409658 22.428098 22.508644 22.520807 22.558299 22.568916 22.595907 22.605194 22.639471 22.649243 22.662434 22.677071 22.685670 22.763877 22.772756 31.495592 31.527347 191.540974 191.693971 191.732419 191.894818 121.095838 121.096006 121.095836 121.096073 22.044985 22.044643 15.957314 15.958183 15.954496 15.953486 15.956082 15.956168 15.956686 15.954092 15.954915 15.954604 15.955270 15.956721 15.954699 15.954985 15.954782 15.955605 15.955986 15.956188 18.393410 18.394065 18.393477 18.391500 17.453817 17.460522 17.454677 17.454730 17.474121 17.461231 17.460733 17.473192 17.474226 17.449914 17.464031 17.469593 1.864114 1.982285 1.761178 1.638938 1.590778 1.945652 1.954613 1.848251 2.079998 1.871145 1.611113 1.605579 1.870988 1.617251 2.050091 1.780362 1.432347 1.788606 1.462322 1.763512 1.414280 1.450423 1.640782 1.752995 1.263368 1.427341 1.273796 1.691522 1.408778 1.448204 1.245193 1.181841 1.328628 0.935408 1.793068 1.248735 0.987041 1.259835 1.990431 1.169024 1.925487 1.288626 1.503799 1.319166 1.509812 1.824500 1.346293 1.450527 1.361212 1.480084 1.593106 1.569387 1.898386 1.226220 1.264995 1.177331 1.839598 1.545625 1.907311 1.927343 2.248742 1.972700 1.875182 1.620812 1.483175 1.402171 1.875094 1.993581 2.581195 1.888764 2.709674 2.259205 2.519495 1.612100 1.482764 1.291000 1.262077 1.472503 1.189198 1.933232 1.216099 1.100728 1.305851 1.302048 1.281891 1.256104 1.624432 1.202176 1.593870 1.262352 1.065394 1.283095 1.013520 1.788491 0.693130 0.693499 1.223212 1.371459 1.654562 1.464353 1.597836 1.489765 1.195964 1.806237 1.261202 1.088282 1.618054 1.786267 1.322338 1.548786 1.670166 1.950685 1.426223 1.902942 1.405104 1.459953 1.382249 2.221765 1.891130 1.667554 1.489465 1.877209 2.229786 2.167099 1.743503 1.508557 2.100732 2.157799 1.575103 1.596994 1.831380 1.704162 2.150695 1.888220 1.900341 1.968460 1.998946 2.314187 1.995099 1.748248 1.972255 1.833673 1.841028 2.026068 2.404113 2.148390 1.712827 2.151876 2.235873 2.283018 2.195586 2.609613 2.508148 2.635738 2.565920 2.470221 2.373846 2.598031 2.534542 2.186678 2.513804 3.369904 2.677476 2.362567 3.236991 2.612299 2.504592 2.525960 2.014215 2.227851 2.538757 2.583402 2.049465 2.553162 2.385037 2.113562 2.577708 2.455920 2.455299 2.466513 2.433305 2.757437 2.651946 2.609459 2.821523 3.051475 3.115362 2.801885 2.868365 2.922382 3.022274 3.136688 3.046439 2.986556 3.124966 2.819136 2.839285 2.914291 3.020579 2.997070 2.846349 2.926883 2.777394 2.656721 2.648530 2.648384 3.021329 3.251765 2.484876 2.480401 2.720545 2.679764 2.589860 2.582473 2.679308 2.700180 3.951921 3.053472 3.008549 4.238420 13.888064 13.835187 13.829447 13.844845 13.868588 13.876253 13.852253 13.870952 13.872798 13.896384 13.881046 13.874889 29.706460 29.797455 29.793696 29.900323 57.404171 57.407235 57.401064 57.399764 57.393985 57.410349 57.410675 57.408215 57.408103 57.402023 57.401125 57.383379 57.383621 57.405331 57.396310 57.395893 57.382923 57.381752 80.070410 80.068683 495.095962 495.294971 495.293620 495.517502 2.386371009590D+03 PT5754.400S 2017-09-13T08:51:18.000+02:00 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 S S S S 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 0.484675 0.446461 0.468478 0.107311 -0.198141 0.064511 0.413080 0.166444 -0.685287 -0.627356 -0.337864 -0.343853 0.478253 -0.386674 -0.385145 -0.632731 0.236222 -0.808031 0.467617 -0.362176 -0.362365 -0.389891 -0.387713 -0.812584 0.259619 0.258996 0.246418 0.246381 0.228426 0.228502 0.245866 0.252422 0.252198 0.240473 0.240400 0.224660 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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 H 1S 2S 26 H 1S 2S 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|26 H 1S|2S|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 0.74112 1.22722 0.97957 1.00515 1.10713 0.83358 1.78937 1.79383 1.81035 0.21156 0.21106 0.20854 0.59046 0.64832 0.85746 0.30514 0.41855 0.88054 0.74114 1.22719 0.97986 1.00522 1.10548 0.86689 1.78910 1.79555 1.80850 0.21183 0.21080 0.20912 0.58454 0.66961 0.82973 0.28709 0.47222 0.86023 0.74112 1.22722 0.97952 1.00559 1.10315 0.85238 1.79237 1.79117 1.80966 0.21144 0.21174 0.20901 0.62740 0.60728 0.84408 0.37088 0.41412 0.88835 0.74105 1.22735 0.97774 1.00869 1.07548 0.85960 1.79181 1.80472 1.79916 0.21284 0.21037 0.21188 0.60457 0.77429 0.69128 0.37996 0.76514 0.76626 1.15918 0.83099 0.82065 0.74376 0.96129 0.96652 1.15838 0.10993 0.03505 0.41067 1.15950 0.83063 0.86056 0.73780 0.95052 1.10131 0.93812 -0.14838 0.24358 0.27872 1.17435 0.81405 0.75719 0.37267 0.82016 0.80850 0.95032 0.04813 0.03119 -0.15705 1.17428 0.81419 0.75007 0.36720 0.83200 0.87003 0.90346 -0.08016 -0.09672 0.24269 1.17426 0.81414 0.72033 0.82291 0.86127 0.85996 0.90340 0.13165 0.01068 0.30524 1.17461 0.81405 0.77315 0.67064 0.90439 0.80697 0.79043 0.13183 0.20885 0.29609 1.17440 0.81402 0.75658 0.53716 0.83986 0.84060 0.92951 0.14350 0.14690 0.13913 1.17440 0.81402 0.75665 0.53683 0.83952 0.84058 0.92973 0.14302 0.14632 0.13972 1.17445 0.81404 0.76143 0.39382 0.82404 0.82144 0.91585 0.04819 0.02828 -0.22934 1.17439 0.81406 0.75275 0.55149 0.83937 0.84047 0.93168 0.15864 0.17273 0.12915 1.17439 0.81406 0.75274 0.55161 0.83958 0.84035 0.93166 0.15970 0.17103 0.12830 1.17468 0.81404 0.76493 0.68370 0.86621 0.82156 0.79817 0.04906 0.24302 0.27034 1.17438 0.81406 0.76100 0.40336 0.81555 0.81444 0.94902 -0.09682 0.20707 -0.12842 1.17419 0.81433 0.72351 0.73244 0.89889 0.89738 0.93796 0.18562 0.18799 0.25094 1.17442 0.81408 0.75783 0.38869 0.89742 0.76138 0.91186 -0.11563 0.19614 -0.22716 1.17438 0.81407 0.75178 0.54029 0.91789 0.77854 0.91961 0.08101 0.24611 0.14451 1.17438 0.81407 0.75189 0.54052 0.91716 0.77907 0.91962 0.08015 0.24598 0.14609 1.17440 0.81406 0.75276 0.54293 0.91210 0.76687 0.92956 0.09019 0.24907 0.13277 1.17440 0.81407 0.75274 0.54284 0.91242 0.76632 0.92987 0.09041 0.24677 0.13235 1.17420 0.81433 0.72348 0.72998 0.87198 0.92392 0.93504 0.14715 0.23228 0.25371 0.51215 0.23221 0.51214 0.23213 0.51489 0.24765 0.51488 0.24771 0.50951 0.26179 0.50957 0.26179 0.50553 0.25059 0.51328 0.23919 0.51324 0.23919 0.51563 0.25172 0.51563 0.25173 0.50986 0.26433 0.50996 0.26432 0.50673 0.25627 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 S S S S 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 0.381053 0.345931 0.313509 0.097819 -0.196409 0.047639 0.380492 0.222955 -0.603835 -0.571020 -0.321648 -0.320802 0.447793 -0.364752 -0.363421 -0.485710 0.286366 -0.803251 0.440972 -0.368182 -0.368926 -0.364707 -0.362191 -0.806071 0.255636 0.255733 0.237460 0.237411 0.228704 0.228634 0.243883 0.247537 0.247571 0.232649 0.232639 0.225813 0.225723 0.237003 0.00000 5.00628761e-01 -1.50574253e+00 4.17853252e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2725 -3.8272 0.0106 4.0332 -141.5012 -184.3623 -158.2780 26.1390 -0.0378 0.3577 19.8793 -22.9818 3.1025 26.1390 -0.0378 0.3577 226.6114 -262.2744 1.3131 52.8554 -203.1135 -0.2450 39.8009 -84.4018 0.2801 1.6829 -15055.7935 -3692.6146 -644.7148 1097.8639 -10.1817 661.9459 2.1544 -9.1881 4.1510 -3603.0446 -2694.7114 -717.9236 10.8609 -5.6977 159.3433 0 -2394.636994 8.138E-9 1.813E-4 14.7797683,-17.0863924,2.3066241,19.4336741,-0.0280768,0.2659771 C01 [X(C18H14N2S4)] 0.5006288 -1.5057425 0.0041785 @ -0.000441480 -0.000007717 0.000011708 -0.000006408 0.000223125 0.000026202 -0.000105407 -0.000142932 0.000024494 0.000216075 0.000056722 -0.000015119 -0.000139455 0.000043547 -0.000077274 -0.000377625 0.000019639 -0.000380047 -0.000086543 -0.000174312 -0.000021959 0.000542064 0.000672395 0.000119057 -0.000307629 -0.000825741 -0.000051832 -0.000163941 -0.000349745 0.000001897 0.000064248 0.000083397 -0.000087205 0.000071698 0.000109262 0.000122725 0.000128543 0.000147215 -0.000008118 -0.000086816 -0.000097804 -0.000002826 -0.000099189 -0.000106265 0.000020995 0.000708647 0.000196833 0.000135849 0.000471552 0.000171800 0.000164305 -0.000015942 0.000086410 -0.000002137 -0.000236595 -0.000058090 0.000021394 -0.000274059 0.000049214 -0.000170499 -0.000266733 -0.000141698 0.000154527 0.000195119 0.000042028 0.000007881 0.000171449 0.000042727 -0.000013066 -0.000041023 -0.000059009 0.000000227 -0.000023244 -0.000034510 -0.000017722 -0.000017149 -0.000027524 0.000021311 0.000014552 0.000028910 -0.000048176 0.000015490 0.000027382 0.000048007 0.000008049 -0.000010605 0.000052677 0.000006609 -0.000009270 -0.000052432 0.000064463 -0.000014889 0.000000078 0.000054912 0.000013510 -0.000011453 0.000043407 0.000012180 0.000028957 -0.000023136 -0.000017771 -0.000058748 -0.000026542 -0.000006329 0.000058996 0.000001759 0.000009830 0.000057535 0.000004067 0.000003006 -0.000055874 -0.000043786 0.000045080 -0.000004336 372.4659999999997 AuxInfo=1/0/N:24,18,22,23,14,15,20,21,11,12,19,13,17,7,8,9,16,10,6,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:38SSSS1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s3s8;s2s4s5;s7;s7;;s11s13;s12s13;s1s3s6;s6;s13;;s17;s17;s19s20;s19s21;s19;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178677 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H14N2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.4659999999997 0 1 AuxInfo=1/0/N:24,18,22,23,14,15,20,21,11,12,19,13,17,7,8,9,16,10,6,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:38SSSS1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s3s8;s2s4s5;s7;s7;;s11s13;s12s13;s1s3s6;s6;s13;;s17;s17;s19s20;s19s21;s19;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2357.inp" -scrdir="/scratch/" chk=000178677-Freq.chk nprocshared=4 mem=3GB #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 000178677 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 0 0 0 0 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 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| 0.000837 0.000183 0.098035 0.027847 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.267575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2399.6604226419 300 680 300 100 100 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 38 38 38 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 0 372.4659999999997 AuxInfo=1/0/N:24,18,22,23,14,15,20,21,11,12,19,13,17,7,8,9,16,10,6,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:38SSSS1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s3s8;s2s4s5;s7;s7;;s11s13;s12s13;s1s3s6;s6;s13;;s17;s17;s19s20;s19s21;s19;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.369834 0.000000 3.153687 3.255975 0.000000 5.635792 3.138467 6.045084 0.000000 2.859147 2.651278 4.025811 2.781173 0.000000 2.729304 5.733406 2.848444 7.901641 5.272692 0.000000 3.228375 4.071805 5.250750 3.221667 1.455979 5.925744 0.000000 1.809882 2.627716 2.744559 4.007711 1.407500 3.909504 2.506239 0.000000 2.756776 1.806403 1.795838 4.266869 2.346552 3.944048 3.709990 1.368522 0.000000 4.109188 1.866903 4.398019 1.682880 1.404081 6.239063 2.502155 2.381946 2.606072 0.000000 3.791301 4.918764 5.992354 3.842937 2.477835 6.435055 1.411036 3.360790 4.547599 3.372249 0.000000 3.812151 4.913477 6.002671 3.824939 2.477965 6.454030 1.411152 3.369345 4.552554 3.362755 2.454088 0.000000 5.171586 6.884305 7.853044 5.282417 4.290923 7.819163 2.835032 5.169864 6.475171 5.183401 2.465277 2.465288 0.000000 4.734773 6.282284 7.266327 4.841440 3.766072 7.366843 2.434630 4.625933 5.884367 4.644212 1.410661 2.823755 1.419717 0.000000 4.751378 6.278021 7.274712 4.827064 3.766035 7.383330 2.434594 4.632032 5.888072 4.637203 2.823723 1.410514 1.419850 2.438276 0.000000 1.851454 4.492161 1.911566 6.641645 4.062411 1.274270 4.854649 2.672939 2.690673 4.972810 5.458372 5.475746 7.014643 6.516764 6.531214 0.000000 4.113154 6.481037 3.277767 8.968544 6.470464 1.424636 7.255382 5.069261 4.794880 7.286354 7.782134 7.799962 9.238132 8.760164 8.775910 2.419559 0.000000 6.502993 8.393326 9.311603 6.610579 5.808667 9.056703 4.352705 6.660567 7.980267 6.665123 3.856407 3.856268 1.517932 2.555129 2.555069 8.354287 10.481304 0.000000 6.948731 8.576228 5.366949 11.394520 9.105498 4.281269 10.023099 7.701025 7.127677 9.726700 10.562232 10.578922 12.092838 11.585980 11.601099 5.173407 2.857193 13.336628 0.000000 4.966785 7.033720 3.874051 9.609191 7.201693 2.465269 8.024931 5.820578 5.445506 7.943536 8.375050 8.743597 10.025128 9.382433 9.710740 3.312592 1.418661 11.263443 2.469250 0.000000 4.979597 7.094624 3.936914 9.656955 7.237053 2.463837 8.047263 5.856363 5.498254 7.990635 8.742849 8.409728 10.027959 9.702393 9.405290 3.338464 1.418570 11.259032 2.469372 2.451970 0.000000 6.332303 8.060156 4.884222 10.800068 8.488651 3.751280 9.377839 7.099613 6.581214 9.138855 9.761313 10.078509 11.424128 10.788105 11.074103 4.608486 2.447465 12.664516 1.419173 1.410630 2.819612 0.000000 6.341970 8.111986 4.932943 10.841458 8.517817 3.750183 9.396347 7.128140 6.623764 9.178726 10.075577 9.792418 11.426381 11.064858 10.809328 4.626529 2.447221 12.660509 1.419351 2.819430 1.410486 2.430709 0.000000 8.464019 9.862289 6.724185 12.769259 10.561517 5.799499 11.517379 9.162850 8.510634 11.116677 12.058601 12.075062 13.611424 13.095265 13.110324 6.676702 4.375774 14.853572 1.518775 3.861859 3.861744 2.558732 2.558645 0.000000 3.934273 4.738844 5.790012 3.953802 2.692786 6.373269 2.173705 3.404841 4.411723 3.411069 1.094772 3.441753 3.460038 2.185387 3.918416 5.391933 7.646009 4.738928 10.339112 8.066286 8.719994 9.431839 9.991488 11.806886 0.000000 3.969572 4.729035 5.808722 3.922814 2.692878 6.406941 2.173751 3.419604 4.420605 3.394378 3.441687 1.094748 3.460072 3.918425 2.185281 5.422826 7.677900 4.738773 10.369080 8.730162 8.120002 10.004092 9.480575 11.836438 4.338449 0.000000 5.454634 7.047311 7.972102 5.579143 4.645124 7.964181 3.426348 5.437414 6.653997 5.460385 2.170007 3.919920 2.179050 1.096174 3.433664 7.181545 9.336156 2.759207 12.129780 9.836899 10.367140 11.241049 11.703698 13.626298 2.511205 5.014570 0.000000 5.480351 7.040646 7.985804 5.556997 4.645156 7.991391 3.426364 5.446738 6.659926 5.449858 3.919900 2.169910 2.179135 3.433626 1.096186 7.204961 9.362525 2.758984 12.155564 10.388936 9.867545 11.725981 11.270465 13.652141 5.014573 2.511162 4.342538 0.000000 6.746348 8.903881 9.637445 7.254496 6.305816 9.196912 4.875517 7.058114 8.391341 7.227724 4.615231 4.114231 2.181197 3.429374 2.723300 8.576099 10.611885 1.103939 13.449417 11.486184 11.284037 12.867533 12.688930 14.958416 5.571466 4.828046 3.753216 2.519678 0.000000 6.742724 8.905226 9.635847 7.257153 6.305882 9.193502 4.875556 7.057188 8.390924 7.229181 4.112564 4.616824 2.181226 2.720592 3.431643 8.573065 10.608660 1.103895 13.446287 11.290648 11.473322 12.694506 12.855797 14.955230 4.825424 5.573774 2.514547 3.756748 1.787939 0.000000 7.340409 8.747512 9.994799 6.609475 6.273542 9.965836 4.842503 7.282141 8.547288 6.938028 4.344900 4.340923 2.172637 3.082490 3.077004 9.185860 11.388298 1.107373 14.245147 12.163412 12.164471 13.566444 13.567208 15.763898 5.183158 5.177335 3.193837 3.184287 1.780373 1.780476 0.000000 4.782546 6.887794 3.960464 9.318540 6.934881 2.689563 7.704501 5.618785 5.331209 7.692208 7.886020 8.551068 9.644689 8.881391 9.473131 3.344760 2.177277 10.865082 3.461545 1.094917 3.441847 2.183483 3.914317 4.741005 7.470672 8.667965 9.238647 10.232175 11.170958 10.814842 11.751038 0.000000 4.805617 6.996928 4.068159 9.404997 6.999215 2.686847 7.745144 5.683695 5.425636 7.777537 8.563357 7.935445 9.649504 9.470229 8.910237 3.389486 2.176892 10.856629 3.461790 3.441646 1.094857 3.914438 2.183591 4.741013 8.673861 7.544458 10.213550 9.272884 10.799627 11.149789 11.752604 4.342157 0.000000 7.088591 8.651305 5.598195 11.396032 9.158397 4.629295 10.055189 7.801093 7.252823 9.763584 10.331369 10.850117 12.094181 11.364077 11.834664 5.421568 3.436266 13.325078 2.178548 2.167025 3.916388 1.096809 3.428215 2.764062 9.904881 10.841050 11.738642 12.539561 13.584836 13.293269 14.218003 2.503132 5.011198 0.000000 7.104114 8.737260 5.673870 11.465940 9.206636 4.627833 10.086060 7.847419 7.321600 9.830094 10.856800 10.371904 12.098127 11.829788 11.389316 5.448997 3.436047 13.318452 2.178668 3.916231 2.166894 3.428172 1.096835 2.763758 10.840538 9.965762 12.520110 11.770307 13.281678 13.567405 14.219461 5.011104 2.503382 4.340087 0.000000 8.900081 10.033792 6.987004 12.991404 10.877285 6.299683 11.883166 9.495293 8.770025 11.361262 12.532108 12.369335 14.047286 13.596161 13.447236 7.096493 4.895887 15.314885 2.181052 4.617824 4.119659 3.429891 2.729186 1.104340 12.331470 12.037272 14.193036 13.938139 15.385145 15.486991 16.204477 5.570769 4.829778 3.755111 2.528563 0.000000 8.896305 10.013031 6.969715 12.974152 10.865821 6.299823 11.875804 9.484541 8.753992 11.345199 12.350418 12.539728 14.046346 13.432687 13.605821 7.090344 4.895816 15.316523 2.180954 4.116141 4.620777 2.724115 3.433782 1.104273 12.006195 12.348078 13.915875 14.212358 15.492209 15.387194 16.204020 4.824275 5.575201 2.519195 3.761350 1.786787 0.000000 8.982423 10.743752 7.544669 13.572298 11.254669 6.262143 12.120785 9.847682 9.305600 11.903052 12.615747 12.638329 14.063473 13.577768 13.598631 7.267909 4.873502 15.240555 2.178588 4.358700 4.351538 3.093480 3.083982 1.107704 12.387502 12.427976 14.076274 14.112167 15.301659 15.295217 16.190730 5.194617 5.184247 3.206600 3.190194 1.780673 1.780855 0.000000 C18H14N2S4 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 0 372.4659999999997 AuxInfo=1/0/N:24,18,22,23,14,15,20,21,11,12,19,13,17,7,8,9,16,10,6,5,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:38SSSS1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5;s2s3s8;s2s4s5;s7;s7;;s11s13;s12s13;s1s3s6;s6;s13;;s17;s17;s19s20;s19s21;s19;s11;s12;s14;s15;s18;s18;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3649790 0.0785833 0.0678634 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= 87278 LenC2= 13179 LenP2D= 38833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.01D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -2394.24530970875 -2393.79147177626 0.453837932494 -2394.35392846232 -0.562456686063 -2394.57014176681 -0.216213304489 -2394.61570386613 -0.045562099317 -2394.63488327289 -0.019179406757 -2394.63683971328 -0.001956440388 -2394.63703015996 -0.000190446687 -2394.63706801501 -0.000037855051 -2394.63707762975 -0.000009614736 -2394.63699169166 0.000085938085 -2394.63699359982 -0.000001908151 -2394.63699077850 0.000002821316 -2394.63699569352 -0.000004915017 -2394.63699590885 -0.000000215336 -2394.63699591350 -0.000000004651 -2394.63699591417 -0.000000000668 -2394.63699591428 -0.000000000106 -2394.63699591433 -0.000000000054 -2394.63699591 19 2.386370932427e+03 -1.044595974659e+04 3.265291395602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292714 IEndB= 292714 NGot= 402653184 MDV= 402467411 LenX= 402467411 LenY= 402376970 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652500 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= 620000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.11D+03 1.98D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 6.92D+02 8.67D+00. 114 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 5.66D+00 3.17D-01. 114 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.83D-02 1.97D-02. 98 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 7.34D-06 2.91D-04. 23 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.07D-09 6.24D-06. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.88D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 2.00D-14 1.00D-09 XBig12= 4.19D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 582 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.988 -5.766 247.938 -0.072 0.895 185.579 826.876 -8.435 517.760 0.020 2.554 380.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4852.300S 2017-09-13T09:12:08.000+02:00 -88.14894 -88.13921 -88.13856 -88.04860 -14.09367 -14.02891 -10.02403 -10.01066 -9.99626 -9.97617 -9.96922 -9.95759 -9.93631 -9.92906 -9.92902 -9.92251 -9.92247 -9.92041 -9.91422 -9.91409 -9.91091 -9.91089 -9.90509 -9.89636 -7.74956 -7.73934 -7.73909 -7.65042 -5.77258 -5.76793 -5.76228 -5.76189 -5.75877 -5.75767 -5.75694 -5.74926 -5.74897 -5.67410 -5.66642 -5.66151 -0.94497 -0.89487 -0.81897 -0.79822 -0.78192 -0.76825 -0.72527 -0.71985 -0.70356 -0.69873 -0.69651 -0.68263 -0.64754 -0.63941 -0.61764 -0.57675 -0.57283 -0.55978 -0.55891 -0.55607 -0.52082 -0.50912 -0.48393 -0.46145 -0.44858 -0.43801 -0.43045 -0.42761 -0.42238 -0.40850 -0.40261 -0.39434 -0.39359 -0.38672 -0.38089 -0.38081 -0.37620 -0.36488 -0.35914 -0.35359 -0.34250 -0.34176 -0.33586 -0.33299 -0.32675 -0.32404 -0.31996 -0.31880 -0.30932 -0.29658 -0.28949 -0.26789 -0.25020 -0.24502 -0.23881 -0.23335 -0.22731 -0.20272 -0.19111 -0.17905 -0.08054 -0.07235 -0.06431 -0.06387 -0.05591 -0.04428 -0.03826 -0.03185 -0.02627 -0.02461 -0.00498 0.01732 0.05315 0.06981 0.07527 0.08586 0.08870 0.08977 0.10003 0.11357 0.12325 0.13176 0.13183 0.13668 0.14279 0.14303 0.14477 0.15156 0.15404 0.15777 0.16359 0.16756 0.17228 0.18150 0.18581 0.19445 0.19613 0.20838 0.22052 0.23522 0.23613 0.24279 0.24827 0.24949 0.25714 0.25968 0.26966 0.27019 0.27273 0.27943 0.29679 0.30165 0.30467 0.30615 0.30846 0.31859 0.32223 0.32678 0.34112 0.34176 0.34281 0.34458 0.34633 0.35147 0.35254 0.36026 0.37045 0.37463 0.38070 0.38149 0.38639 0.38684 0.39108 0.39342 0.39393 0.40571 0.40658 0.41621 0.42045 0.42372 0.43266 0.43365 0.45574 0.45935 0.45992 0.47087 0.47371 0.48238 0.49322 0.49334 0.50514 0.50930 0.51755 0.52265 0.52996 0.53862 0.56880 0.57155 0.57869 0.58324 0.59430 0.60784 0.61163 0.61417 0.62310 0.62532 0.63572 0.63684 0.64052 0.64780 0.65323 0.67591 0.70142 0.70373 0.70943 0.71271 0.74252 0.74924 0.75152 0.76052 0.76816 0.79503 0.81106 0.83455 0.86755 0.88066 0.88723 0.89428 0.92484 0.93420 0.94416 0.95506 0.95712 0.96474 0.96624 0.98251 0.99619 1.02573 1.02671 1.03602 1.03683 1.04731 1.06792 1.07194 1.07769 1.07893 1.09228 1.12825 1.15585 1.16187 1.18968 1.20516 1.26052 1.26914 1.32270 1.32997 1.40759 1.45539 1.46254 1.48253 5.06996 5.07424 5.08348 5.09153 5.09262 5.11241 5.13693 5.15993 5.17428 5.18798 5.22106 5.25126 7.30654 7.43206 7.47201 7.60415 22.27798 22.32251 22.35173 22.40965 22.42810 22.50865 22.52081 22.55830 22.56892 22.59591 22.60519 22.63947 22.64924 22.66243 22.67707 22.68567 22.76388 22.77276 31.49559 31.52735 191.54096 191.69397 191.73241 191.89481 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 S S S S 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 0.380987 0.345896 0.313520 0.097971 -0.196419 0.047637 0.380497 0.223023 -0.603724 -0.571116 -0.321678 -0.320816 0.447837 -0.364756 -0.363427 -0.485801 0.286381 -0.803299 0.440946 -0.368178 -0.368954 -0.364712 -0.362153 -0.806045 0.255639 0.255735 0.237459 0.237410 0.228708 0.228638 0.243889 0.247539 0.247573 0.232655 0.232625 0.225804 0.225717 0.236990 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 S S S S N N C C C C C C C C C C C C C C C C C C 0.380987 0.345896 0.313520 0.097971 -0.196419 0.047637 0.380497 0.223023 -0.603724 -0.571116 -0.066039 -0.065081 0.447837 -0.127297 -0.126016 -0.485801 0.286381 -0.102064 0.440946 -0.120639 -0.121381 -0.132057 -0.129528 -0.117533 0.00000 5.66177774e-01 -1.48234825e+00 2.67610908e-03 4.73987879e+02 -5.76590233e+00 2.47938084e+02 -7.24301337e-02 8.95233633e-01 1.85578738e+02 -40.2286 -19.8101 -4.4566 -4.1581 0.0014 0.0016 0.0018 6.6550 16.7942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.2243 -19.4681 16.7778 20.7539 23.7121 27.4043 37.8327 40.5265 70.6077 95.3434 114.4900 128.3278 140.3971 160.9961 198.1014 216.1125 265.3191 285.5778 306.6319 311.6460 313.0562 340.6881 369.3372 391.8173 400.9401 402.0388 403.6756 408.7995 421.2380 451.5254 492.6383 499.6973 503.0438 506.1444 536.8852 542.6824 579.3179 637.3386 642.4276 646.2157 693.5085 710.6235 726.3046 729.1173 750.4938 805.6975 816.7765 819.6835 827.0648 831.3759 833.7348 841.7117 943.7868 955.4060 964.8989 974.3137 981.8127 986.9947 987.1904 1003.8988 1007.8455 1029.4460 1047.1828 1048.2280 1117.5276 1118.0718 1172.7568 1180.3853 1191.8217 1209.8232 1220.2357 1221.8461 1283.0989 1300.3086 1300.4418 1319.9920 1354.6988 1369.8836 1396.9703 1399.0167 1404.2256 1407.9107 1469.7833 1471.2506 1473.4484 1473.5030 1491.9877 1502.8812 1544.9810 1572.1403 1588.5523 1617.3598 1619.0057 1684.5385 2974.6023 2978.7377 3055.6432 3060.9716 3085.2881 3089.8545 3124.1097 3126.3018 3132.6990 3134.6112 3155.9725 3160.3803 3160.6774 3164.9623 4.1509 3.9893 1.0428 5.7827 1.4153 2.2061 8.7916 5.6121 7.3803 17.5806 5.5669 4.5340 11.4534 7.0048 10.5226 9.3423 8.9999 8.3808 3.2214 5.7968 3.2976 8.3445 10.1619 23.6419 5.1028 4.7215 3.0216 2.9206 18.5231 5.3228 3.2842 11.8071 6.5405 8.8442 3.9438 6.8874 10.5263 7.0139 7.3176 5.4031 6.4459 3.6347 3.2120 4.7314 5.8317 5.1540 5.7058 3.0540 2.5414 1.6976 1.2455 1.2473 1.3060 1.3315 1.3668 1.3837 12.3310 1.4019 1.3992 4.7686 2.8832 3.5876 1.5460 1.5788 1.2744 1.2868 2.0618 1.2655 1.8108 2.7585 2.8176 3.2360 11.5488 1.2793 1.2988 8.3476 4.9855 5.5494 1.2187 1.2225 3.3007 3.4184 1.0952 1.0949 1.0531 1.0544 2.6466 2.7913 11.9502 6.0976 6.6320 6.4025 6.4816 12.7369 1.0389 1.0387 1.0948 1.0948 1.0998 1.1000 1.0890 1.0888 1.0892 1.0892 1.0952 1.0965 1.0961 1.0973 0.0040 0.0009 0.0002 0.0015 0.0005 0.0010 0.0074 0.0054 0.0217 0.0942 0.0430 0.0440 0.1330 0.1070 0.2433 0.2571 0.3733 0.4027 0.1785 0.3317 0.1904 0.5706 0.8167 2.1385 0.4833 0.4496 0.2901 0.2876 1.9365 0.6394 0.4696 1.7370 0.9752 1.3349 0.6698 1.1951 2.0814 1.6786 1.7794 1.3294 1.8266 1.0814 0.9983 1.4820 1.9353 1.9712 2.2427 1.2090 1.0243 0.6913 0.5101 0.5207 0.6854 0.7161 0.7497 0.7739 7.0033 0.8046 0.8034 2.8315 1.7255 2.2401 0.9989 1.0221 0.9377 0.9478 1.6708 1.0389 1.5154 2.3789 2.4719 2.8464 11.2023 1.2745 1.2941 8.5695 5.3907 6.1357 1.4012 1.4098 3.8347 3.9923 1.3940 1.3963 1.3470 1.3488 3.4711 3.7145 16.8063 8.8795 9.8605 9.8676 10.0098 21.2949 5.4160 5.4302 6.0224 6.0439 6.1680 6.1876 6.2621 6.2702 6.2978 6.3054 6.4272 6.4525 6.4517 6.4761 0.0300 0.0210 0.6446 0.0083 0.5671 0.7298 1.0733 0.1072 0.0702 0.0023 0.4330 0.7290 0.2647 0.7403 2.8779 0.7222 3.2166 7.5414 0.0586 3.0517 0.0438 9.0357 0.9111 45.0667 1.4745 2.8944 0.0370 0.2801 19.3751 7.3250 39.6951 3.0468 5.8160 1.5485 36.6850 12.9384 0.0188 0.1105 0.0938 19.4422 21.1711 4.1023 8.3219 6.8550 39.5527 0.5361 34.1225 31.0201 112.3322 7.5229 0.0961 0.0111 4.2749 0.5159 0.0349 0.0092 5.5077 0.1999 0.0800 6.4707 9.7692 44.3759 27.0067 18.2844 11.3702 15.2329 21.7603 3.1045 29.5982 25.5171 5.8925 2.8749 351.5567 0.0879 0.0185 67.5351 0.2715 1.1212 14.9533 7.2823 3.4420 0.1712 13.6280 12.2556 11.6161 13.3384 99.3637 73.0516 6.3866 2.5383 0.9727 42.7872 3.3303 1148.2772 49.2996 28.4489 21.2566 17.6558 17.6648 16.0214 12.5009 29.5636 10.2469 19.7682 15.9847 0.5748 8.5457 0.1751 16 16 16 16 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 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 0.23 -0.06 0.08 -0.23 -0.04 -0.07 0.22 -0.03 0.07 -0.22 -0.01 0.00 0.00 0.04 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.13 0.41 -0.08 0.13 -0.41 -0.05 -0.13 0.39 -0.02 0.13 -0.39 0.01 0.02 0.00 0.05 -0.03 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.05 -0.18 0.16 0.00 0.18 -0.16 0.00 0.00 0.00 0.00 -0.17 0.16 0.00 0.17 -0.16 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