Gaussian 09 GINC-KIMIK2029 CBGUSER 000104186 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.23959999999977 0 1 AuxInfo=1/0/N:22,19,16,24,23,21,20,10,26,25,13,12,18,17,8,7,14,9,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,25.1,26.1/rA:42O1O1NNN1N1C3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s3;s1s7;s11;s12;s4s8;s2s8s13;s10;s9;s14s17;s16;s12;s13;s19;s20;s21s23;s5s17;s6s18;s10;s10;s3;s16;s16;s19;s19;s20;s21;s22;s22;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20667.inp" -scrdir="/scratch/" chk=000104186.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 000104186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 11 15 9 10 29 14 41 42 25 26 8 9 11 14 15 17 16 27 28 12 13 20 15 21 18 19 30 31 18 25 26 22 32 33 23 34 24 35 36 37 38 24 39 40 1.2246 1.2246 1.4182 1.4259 1.0122 1.4184 1.0105 1.01 1.1523 1.1521 1.3964 1.4001 1.4771 1.4001 1.4771 1.3952 1.5264 1.0962 1.0932 1.4771 1.3966 1.4001 1.4771 1.4 1.3951 1.5308 1.0978 1.0971 1.3935 1.4387 1.4388 1.5209 1.0962 1.0952 1.3951 1.0867 1.3952 1.0866 1.0946 1.0945 1.0948 1.3937 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 10 14 14 41 8 8 9 7 7 14 3 3 7 3 3 3 16 16 27 1 1 7 11 11 13 12 12 15 4 4 8 2 2 8 10 10 10 19 19 30 9 9 18 14 14 17 16 16 16 22 22 32 12 12 23 13 13 24 19 19 19 36 36 37 20 20 24 21 21 23 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 29 29 41 42 42 9 11 11 14 15 15 7 17 17 16 27 28 27 28 28 7 12 12 13 20 20 15 21 21 8 18 18 8 13 13 19 30 31 30 31 31 18 25 25 17 26 26 22 32 33 32 33 33 23 34 34 24 35 35 36 37 38 37 38 38 24 39 39 23 40 40 122.632 117.8122 119.3428 121.1818 120.4897 118.3283 119.9137 120.4809 119.6055 119.9167 120.4783 119.605 121.7913 118.2296 119.979 110.7738 112.947 110.2827 104.6041 102.1111 115.3741 122.5966 118.3592 119.0441 120.4769 119.6077 119.9154 120.4757 119.9179 119.6064 121.773 118.2382 119.9888 122.5912 118.3647 119.0441 112.6722 109.747 108.879 109.0592 109.4267 106.89 120.1101 119.7796 120.1103 120.0917 119.7787 120.1295 111.414 109.8066 110.7727 108.9931 108.5575 107.1824 119.9819 121.496 118.5221 119.9812 121.5052 118.5136 110.9768 110.2585 111.0166 108.0971 108.324 108.0621 120.1037 119.9543 119.942 120.1 119.9462 119.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 5 6 5 6 25 26 25 26 17 18 17 18 6 5 6 5 -1 -1 -2 -2 180.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0009 179.9986 180.0039 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 10 10 29 29 9 9 9 29 29 29 41 41 42 42 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 14 14 3 3 7 7 3 3 3 27 27 27 28 28 28 1 1 7 7 11 11 20 20 11 11 13 13 12 12 21 21 12 12 15 15 4 4 8 8 10 10 10 30 30 30 31 31 31 9 9 25 25 16 16 16 32 32 32 33 33 33 12 12 34 34 13 13 35 35 20 20 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 9 9 9 9 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 20 20 20 20 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 17 7 17 16 27 28 16 27 28 8 18 8 18 14 15 14 15 3 17 3 17 1 12 1 12 4 18 4 18 2 13 2 13 18 25 18 25 19 30 31 19 30 31 19 30 31 13 20 13 20 15 21 15 21 23 34 23 34 2 8 2 8 24 35 24 35 17 26 17 26 22 32 33 22 32 33 22 32 33 14 26 14 26 36 37 38 36 37 38 36 37 38 24 39 24 39 23 40 23 40 21 40 21 40 160.0801 -19.9906 -14.5755 165.3538 -162.5491 -45.5837 85.153 12.028 128.9934 -100.27 -179.9279 0.0995 -0.1011 179.9262 0.014 -180.0 -179.9987 -0.0126 179.9137 -0.0145 -0.0738 179.9981 -179.8896 0.0175 0.0977 -179.9952 -179.9766 -0.0044 0.0372 -179.9906 179.9666 0.0128 -0.0472 179.9989 -179.9253 0.0317 0.0053 179.9623 61.9101 -59.8229 -176.5023 -60.0786 178.1884 61.509 179.3357 57.6027 -59.0767 179.8878 -0.0828 -0.0233 -179.9939 0.0239 -179.9802 179.9945 -0.0097 179.9701 -0.0313 -0.0007 179.9979 -179.9744 -0.0186 0.0298 179.9856 0.016 -179.9969 -179.9882 -0.001 179.9684 -0.018 -0.0047 -179.9912 177.3077 56.4563 -61.7361 -60.5705 178.5781 60.3857 56.0314 -64.8201 176.9876 0.0043 179.9907 -179.9526 0.0338 60.4075 -179.8489 -60.1233 -178.266 -58.5223 61.2032 -61.8356 57.908 177.6336 0.0048 -179.9942 -179.9938 0.0072 -0.0119 179.9942 -179.9994 0.0067 0.0015 179.9954 -179.9995 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 15033 LenP2D= 47170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.94D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00236 0.00398 0.00480 0.00734 0.01249 0.01384 0.01448 0.01548 0.01604 0.01656 0.01711 0.01790 0.01812 0.01867 0.01885 0.01986 0.02081 0.02116 0.02119 0.02121 0.02156 0.02160 0.02161 0.02164 0.02699 0.03394 0.03526 0.03632 0.04039 0.04649 0.04769 0.04891 0.05531 0.05569 0.05600 0.06493 0.06710 0.07877 0.08232 0.08372 0.08685 0.08892 0.09227 0.12252 0.12392 0.12971 0.14779 0.15772 0.15969 0.16000 0.16000 0.16001 0.16007 0.16021 0.16094 0.16494 0.20989 0.21690 0.21934 0.22001 0.22216 0.22609 0.24212 0.24533 0.24700 0.24908 0.24995 0.25002 0.25011 0.25024 0.25297 0.25860 0.28705 0.29473 0.29914 0.30798 0.32174 0.32752 0.33893 0.34050 0.34080 0.34115 0.34220 0.34259 0.34278 0.34300 0.34511 0.34625 0.35196 0.35210 0.35248 0.35257 0.37088 0.38176 0.39396 0.39733 0.39917 0.41200 0.41509 0.41939 0.42584 0.43088 0.44158 0.44362 0.45395 0.45524 0.45835 0.45900 0.46061 0.46063 0.46488 0.46630 0.62515 0.75719 0.79806 0.92597 1.11596 1.24382 1.33150 RFO step: Lambda=-1.39562544D-08. 1 2 0.00073592 0.00000026 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.45779 2.44670 2.58196 2.78800 1.98468 2.58569 1.92786 1.95973 2.26222 2.26206 2.72210 2.76078 2.78682 2.72236 2.79437 2.74369 2.91598 2.09263 2.09141 2.79738 2.68772 2.68213 2.79445 2.68101 2.72632 2.92463 2.09583 2.09298 2.67894 2.71416 2.70990 2.91729 2.09542 2.09289 2.65856 2.06687 2.65833 2.06721 2.09044 2.08798 2.09073 2.68497 2.06957 2.06945 2.26273 1.95403 2.06641 2.10777 2.02206 2.15335 2.11409 2.08528 2.08382 2.10162 2.11316 2.06840 2.07904 2.15294 2.05121 1.91868 1.92762 1.92336 1.91015 1.91236 1.87105 2.13095 2.06791 2.08433 2.10932 2.08550 2.08837 2.10114 2.09274 2.08931 2.13036 2.09057 2.06225 2.12732 2.08272 2.07314 1.99652 1.91057 1.87492 1.91544 1.90248 1.85851 2.10576 2.15033 2.02709 2.13140 2.05002 2.10176 1.95689 1.90280 1.92389 1.91424 1.90533 1.85807 2.09692 2.06261 2.12366 2.09608 2.06243 2.12468 1.93699 1.94206 1.93961 1.88029 1.88037 1.88187 2.09705 2.09381 2.09232 2.09522 2.09503 2.09294 3.06265 3.20381 3.13841 3.14165 -3.12924 0.01340 0.00630 -3.13425 3.11647 -1.05715 1.00689 -0.01874 2.09083 -2.12831 -3.13892 0.00018 -0.00036 3.13874 0.00327 -3.13921 -3.13809 0.00262 3.13243 -0.01015 -0.00940 3.13121 3.13762 -0.00230 -0.00375 3.13953 -3.13983 0.00421 0.00262 -3.13652 3.14005 -0.00131 -0.00241 3.13942 -3.13290 0.01260 0.00972 -3.12796 1.14312 -1.01454 -3.02584 -0.97693 -3.13459 1.13730 -3.02388 1.10164 -0.90966 -3.13930 0.00248 0.00067 -3.14073 0.00065 -3.14141 -3.14114 -0.00001 3.14127 -0.00011 -0.00014 -3.14152 3.14147 -0.00035 0.00034 -3.14148 0.00023 -3.14105 3.14136 0.00008 3.13932 -0.00347 -0.00467 3.13573 3.09040 0.96731 -1.06630 -1.03774 3.12236 1.08875 0.99145 -1.13164 3.11793 -0.00247 3.14035 3.13548 -0.00488 1.05315 -3.13638 -1.03897 -3.11352 -1.01986 1.07755 -1.08391 1.00974 3.10715 0.00007 -3.14137 3.14145 0.00001 -0.00029 3.14134 3.14097 -0.00058 0.00014 -3.14149 3.14158 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00039 -0.00022 0.00010 0.00010 0.00010 0.00010 0.00017 0.00018 0.00015 0.00016 -0.00027 -0.00017 -0.00025 -0.00014 0.00042 0.00055 0.00024 0.00037 0.00013 0.00014 0.00013 0.00011 0.00012 0.00011 0.00013 0.00014 0.00013 -0.00010 -0.00010 -0.00009 -0.00009 -0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00003 0.00002 0.00028 0.00017 0.00024 0.00013 -0.00003 -0.00003 0.00001 0.00001 -0.00016 -0.00010 -0.00017 -0.00011 0.00041 0.00043 0.00044 0.00037 0.00038 0.00039 0.00046 0.00048 0.00049 -0.00004 -0.00011 -0.00017 -0.00023 0.00023 0.00025 0.00024 0.00017 0.00018 0.00018 0.00020 0.00021 0.00021 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00007 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 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-0.00009 -0.00015 -0.00010 0.00036 0.00050 0.00024 0.00038 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 -0.00009 -0.00005 -0.00006 -0.00008 0.00006 0.00000 -0.00003 -0.00009 -0.00010 -0.00006 -0.00005 -0.00001 0.00007 0.00006 0.00002 0.00001 0.00021 0.00016 0.00017 0.00012 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00068 0.00069 0.00071 0.00063 0.00064 0.00066 0.00080 0.00081 0.00083 -0.00015 -0.00018 -0.00029 -0.00031 0.00032 0.00032 0.00031 0.00027 0.00027 0.00025 0.00030 0.00030 0.00029 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 2.45779 2.44668 2.58196 2.78797 1.98468 2.58568 1.92785 1.95968 2.26222 2.26206 2.72211 2.76077 2.78681 2.72232 2.79435 2.74367 2.91605 2.09261 2.09137 2.79735 2.68769 2.68211 2.79443 2.68098 2.72629 2.92459 2.09580 2.09297 2.67897 2.71413 2.70988 2.91727 2.09540 2.09288 2.65857 2.06686 2.65833 2.06720 2.09042 2.08798 2.09071 2.68493 2.06956 2.06944 2.26267 1.95403 2.06648 2.10779 2.02209 2.15330 2.11408 2.08525 2.08385 2.10161 2.11317 2.06841 2.07901 2.15295 2.05123 1.91870 1.92768 1.92339 1.91008 1.91227 1.87111 2.13099 2.06785 2.08435 2.10932 2.08550 2.08836 2.10112 2.09274 2.08932 2.13038 2.09054 2.06227 2.12733 2.08270 2.07316 1.99647 1.91052 1.87482 1.91550 1.90254 1.85860 2.10572 2.15042 2.02703 2.13141 2.05002 2.10176 1.95687 1.90276 1.92390 1.91426 1.90536 1.85807 2.09693 2.06263 2.12363 2.09609 2.06245 2.12465 1.93700 1.94204 1.93962 1.88030 1.88038 1.88186 2.09705 2.09380 2.09234 2.09521 2.09502 2.09296 3.06268 3.20405 3.13844 3.14152 -3.12898 0.01353 0.00654 -3.13413 3.11592 -1.05774 1.00644 -0.01927 2.09025 -2.12876 -3.13891 0.00014 -0.00046 3.13860 0.00320 -3.13928 -3.13812 0.00257 3.13218 -0.01028 -0.00968 3.13105 3.13763 -0.00219 -0.00370 3.13966 -3.13973 0.00436 0.00274 -3.13636 3.13991 -0.00139 -0.00256 3.13932 -3.13254 0.01311 0.00996 -3.12758 1.14309 -1.01458 -3.02590 -0.97699 -3.13466 1.13721 -3.02393 1.10158 -0.90974 -3.13925 0.00248 0.00064 -3.14081 0.00054 -3.14148 -3.14119 -0.00002 3.14134 -0.00005 -0.00012 -3.14151 -3.14151 -0.00019 0.00051 -3.14136 0.00022 -3.14105 3.14139 0.00012 3.13932 -0.00345 -0.00471 3.13571 3.09108 0.96801 -1.06559 -1.03711 3.12300 1.08941 0.99225 -1.13082 3.11877 -0.00263 3.14017 3.13519 -0.00520 1.05347 -3.13606 -1.03867 -3.11325 -1.01959 1.07780 -1.08361 1.01005 3.10743 0.00006 -3.14138 3.14145 0.00001 -0.00027 3.14135 3.14098 -0.00058 0.00014 -3.14149 3.14158 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.003512 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.908614e-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 R44 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 22 23 23 24 11 15 9 10 29 14 41 42 25 26 8 9 11 14 15 17 16 27 28 12 13 20 15 21 18 19 30 31 18 25 26 22 32 33 23 34 24 35 36 37 38 24 39 40 1.3006 1.2947 1.3663 1.4753 1.0502 1.3683 1.0202 1.037 1.1971 1.197 1.4405 1.4609 1.4747 1.4406 1.4787 1.4519 1.5431 1.1074 1.1067 1.4803 1.4223 1.4193 1.4788 1.4187 1.4427 1.5476 1.1091 1.1076 1.4176 1.4363 1.434 1.5438 1.1088 1.1075 1.4068 1.0937 1.4067 1.0939 1.1062 1.1049 1.1064 1.4208 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 9 9 10 14 14 41 8 8 9 7 7 14 3 3 7 3 3 3 16 16 27 1 1 7 11 11 13 12 12 15 4 4 8 2 2 8 10 10 10 19 19 30 9 9 18 14 14 17 16 16 16 22 22 32 12 12 23 13 13 24 19 19 19 36 36 37 20 20 24 21 21 23 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 10 29 29 41 42 42 9 11 11 14 15 15 7 17 17 16 27 28 27 28 28 7 12 12 13 20 20 15 21 21 8 18 18 8 13 13 19 30 31 30 31 31 18 25 25 17 26 26 22 32 33 32 33 33 23 34 34 24 35 35 36 37 38 37 38 38 24 39 39 23 40 40 129.6448 111.9577 118.3966 120.7663 115.8556 123.3779 121.1283 119.4778 119.3939 120.414 121.0754 118.5106 119.1203 123.3542 117.5255 109.9325 110.4448 110.2007 109.4435 109.57 107.2031 122.0944 118.4823 119.4232 120.8549 119.4905 119.6545 120.3863 119.9049 119.7088 122.0607 119.7811 118.1581 121.8866 119.3312 118.7822 114.392 109.4677 107.4252 109.7465 109.0043 106.485 120.6512 123.2048 116.1437 122.12 117.4577 120.4222 112.1214 109.0227 110.231 109.6781 109.1672 106.4595 120.1446 118.1789 121.6765 120.0967 118.1684 121.7349 110.9816 111.2719 111.1313 107.7328 107.7374 107.8231 120.1523 119.9668 119.881 120.047 120.0365 119.9165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 A74 A75 5 6 5 25 26 25 17 18 17 6 5 6 -1 -1 -2 175.4771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.5647 179.8174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 29 29 9 9 9 29 29 29 41 41 42 42 9 9 11 11 8 8 11 11 8 8 9 9 7 7 15 15 7 7 14 14 3 3 7 7 3 3 3 27 27 27 28 28 28 1 1 7 7 11 11 20 20 11 11 13 13 12 12 21 21 12 12 15 15 4 4 8 8 10 10 10 30 30 30 31 31 31 9 9 25 25 16 16 16 32 32 32 33 33 33 12 12 34 34 13 13 35 35 20 20 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 9 9 9 9 10 10 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 20 20 20 20 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 17 7 17 16 27 28 16 27 28 8 18 8 18 14 15 14 15 3 17 3 17 1 12 1 12 4 18 4 18 2 13 2 13 18 25 18 25 19 30 31 19 30 31 19 30 31 13 20 13 20 15 21 15 21 23 34 23 34 2 8 2 8 24 35 24 35 17 26 17 26 22 32 33 22 32 33 22 32 33 14 26 14 26 36 37 38 36 37 38 36 37 38 24 39 24 39 23 40 23 40 21 40 21 -179.2921 0.7677 0.3608 -179.5794 178.5604 -60.5705 57.6908 -1.0736 119.7955 -121.9432 -179.8468 0.0105 -0.0207 179.8366 0.1872 -179.8633 -179.7995 0.1501 179.4748 -0.5815 -0.5385 179.4052 179.7723 -0.1315 -0.2146 179.8816 -179.8992 0.2412 0.1499 -179.7096 179.9117 -0.0749 -0.1378 179.8756 -179.5018 0.7221 0.5571 -179.2189 65.4959 -58.129 -173.368 -55.9739 -179.5988 65.1622 -173.2558 63.1193 -52.1197 -179.8687 0.1422 0.0385 -179.9505 0.037 -179.9897 -179.974 -0.0007 179.9814 -0.0065 -0.0078 -179.9957 -180.0072 -0.0203 0.0195 -179.9936 0.013 -179.9688 179.9864 0.0047 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 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6.775277 4.569405 2.808111 5.408618 6.706593 7.793932 7.289025 7.852661 2.177947 5.311923 6.619921 1.108847 7.104704 9.046841 2.183024 8.451326 9.336677 5.158590 7.565172 2.572593 3.786252 3.420832 3.097140 2.532529 0.000000 2.973267 8.007257 2.783873 8.021557 5.957872 8.583627 4.482642 5.873512 3.948592 2.870028 4.029187 5.224665 6.448068 6.688359 6.752751 2.192539 5.090948 6.322672 1.107509 5.456551 7.628479 2.175427 6.802938 7.781204 5.378724 7.506605 3.182588 3.892568 2.251908 2.545255 3.098766 1.775395 0.000000 2.436462 5.805951 4.980700 7.309970 8.698437 9.616489 4.151819 4.935455 5.112856 6.217619 2.684216 2.162611 3.436207 6.359492 4.677943 6.162673 6.495420 6.996538 5.812723 1.093741 3.925300 6.387160 2.188959 3.453301 7.636333 8.427364 6.872338 6.880323 4.045733 5.737366 7.243401 6.506861 4.781714 0.000000 5.807076 2.460381 7.307627 5.023294 9.655959 8.430633 4.961692 4.157078 6.405281 8.776509 4.684715 3.438012 2.162109 5.096201 2.687118 9.526926 7.030103 6.477385 9.527257 3.925432 1.093918 10.606588 3.452802 2.189605 8.465411 7.517594 9.187078 9.163486 6.972661 9.320980 10.590350 9.894719 8.556444 5.018646 0.000000 4.685785 10.123826 4.671806 10.215537 7.530003 10.605720 6.573514 8.012464 5.996581 4.291322 5.942506 7.010926 8.362644 8.858675 8.835819 2.832075 7.103692 8.425649 2.197699 6.909956 9.439895 1.106212 8.174601 9.358706 7.170847 9.563796 4.809297 4.956764 4.117175 2.622707 3.137020 3.108701 2.540896 5.988027 10.447351 0.000000 5.238169 10.458451 5.173967 10.519313 7.801991 10.850424 6.994071 8.382524 6.418406 4.788109 6.412748 7.446318 8.751618 9.188793 9.199138 3.529292 7.454197 8.743692 2.200382 7.358432 9.809761 1.104911 8.583907 9.736879 7.484355 9.838574 4.932267 5.666705 4.693719 3.823502 3.792721 2.529406 2.517193 6.478477 10.795188 1.785801 0.000000 5.823115 10.967026 5.093863 10.693919 7.115218 10.550676 7.299262 8.708112 6.434309 4.259387 6.964310 8.187429 9.452146 9.333334 9.715550 2.828010 7.275226 8.663039 2.199707 8.284743 10.631706 1.106365 9.601251 10.698996 7.017319 9.621462 4.435898 4.883839 4.867363 3.170705 2.582707 2.549237 3.104173 7.448839 11.581956 1.787027 1.786951 0.000000 4.859915 6.137298 7.340072 8.278214 10.872776 11.146132 5.972794 6.256938 7.208605 8.662273 4.675330 3.441882 3.924749 7.669818 5.403485 8.688018 8.457510 8.638721 8.299569 2.172051 3.439505 8.801918 1.095168 2.183706 9.741232 10.009737 9.278924 9.279869 6.482499 8.239731 9.770328 8.939734 7.242257 2.528296 4.359731 8.365745 8.770705 9.882260 0.000000 6.127285 4.882051 8.259247 7.377821 11.271736 10.656296 6.275984 5.968618 7.709722 9.709321 5.408612 3.928386 3.441229 7.183562 4.676618 10.096173 8.670493 8.435202 9.870837 3.440725 2.172636 10.648650 2.184036 1.095104 10.080032 9.641773 10.234211 10.221717 7.628119 9.743295 11.196886 10.380952 8.813460 4.359745 2.530335 10.329426 10.690025 11.707384 2.512605 0.000000 7.005216 3.498991 6.230653 1.020178 5.767301 2.782017 4.581959 3.383444 4.877206 7.136355 5.882445 6.187016 5.374087 2.083525 3.896063 8.579503 4.046453 2.633637 9.140819 7.585828 6.229274 10.642428 8.203265 7.609272 4.923452 2.419224 7.113185 7.070082 6.800792 8.804004 9.272814 9.100936 8.677269 8.289880 5.956811 10.866846 11.148699 11.220909 9.298384 8.357336 0.000000 6.277319 1.726244 6.194408 1.037043 6.801570 4.480954 4.032653 2.601202 4.853689 7.378026 5.019511 4.930224 3.870482 2.045801 2.436639 8.660036 4.545650 3.348572 9.060162 6.250587 4.526039 10.487347 6.667117 5.927401 5.762395 3.821322 7.511681 7.471903 6.497076 8.749502 9.509888 9.149775 8.407632 7.091819 4.164145 10.600147 10.908831 11.211255 7.755534 6.608294 1.811165 0.000000 0.2247490 0.1751620 0.0995947 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 92400 LenC2= 14892 LenP2D= 46518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.55D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1139.25052171848 -1139.29834003778 -0.047818319302 -1139.02349592538 0.274844112401 -1139.35307180535 -0.329575879970 -1139.55223512250 -0.199163317152 -1139.48416056510 0.068074557395 -1139.63818066194 -0.154020096839 -1139.66238170469 -0.024201042748 -1139.66413813810 -0.001756433413 -1139.66428715951 -0.000149021404 -1139.66430966256 -0.000022503050 -1139.66431149369 -0.000001831129 -1139.66446715628 -0.000155662592 -1139.66446496247 0.000002193804 -1139.66446767185 -0.000002709380 -1139.66446757806 0.000000093798 -1139.66446780323 -0.000000225174 -1139.66446781286 -0.000000009633 -1139.66446781326 -0.000000000401 -1139.66446781329 -0.000000000030 -1139.66446781338 -0.000000000090 -1139.66446781 21 1.136025582164e+03 -7.013885537302e+03 2.558348184403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87268692e+00 1.28107918e+00 7.75247605e-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 39 40 41 42 8 8 7 7 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 1 1 0.035479646 0.075775818 -0.017825914 -0.034913392 -0.074761289 0.014280469 -0.025017183 -0.038930223 0.006694781 0.018398885 0.023892282 -0.005000959 0.096894552 -0.008187684 -0.009097362 0.055575857 -0.081783800 0.008258873 -0.016093596 0.016517228 -0.004858534 -0.021967825 -0.000922118 0.000248517 0.025675508 0.063066036 -0.013338553 0.022595006 0.035271723 -0.009667468 -0.028956885 -0.058255764 0.011255207 0.007648804 0.002911569 0.001135175 0.002629764 -0.007454708 0.000877460 -0.033102302 -0.063647771 0.012599839 0.024849080 0.057020656 -0.010720360 -0.010456432 0.008150601 0.005963275 0.027061133 -0.009650165 0.003656493 0.027221228 -0.013758435 0.001068106 0.002404338 0.003912649 -0.001921476 -0.003075682 0.012457118 -0.001749795 -0.011535730 -0.005538880 0.001511786 -0.001049063 0.004144089 0.003698555 -0.001025789 0.012286775 -0.001844712 -0.010167697 -0.007138192 0.001886996 -0.090464980 -0.025739519 0.007172058 -0.055954561 0.082794586 -0.008477395 0.001521263 -0.008814624 -0.001075459 0.007607216 -0.009719683 0.003469336 -0.012275034 0.006360968 0.003729597 -0.000593715 0.003770353 -0.007301351 0.005872137 -0.000885691 0.000195377 0.000790207 -0.005292757 0.006529759 -0.007224152 -0.002908272 -0.000549964 0.007296848 0.001739633 -0.000825419 0.003288771 -0.006798164 0.000771516 -0.000959877 0.004415274 -0.005969826 -0.002547260 0.005634567 0.004663885 0.007112533 0.002062073 0.000930192 -0.003195346 0.005267512 -0.000536838 -0.006049414 -0.000873117 0.000595713 0.009433420 -0.003343513 -0.000186305 -0.012730280 0.006952859 -0.000245276 0.096894552 0.025404077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.72169676516 -1139.72173296196 -0.000036196798 -1139.72173246845 0.000000493500 -1139.72173283337 -0.000000364916 -1139.72173305424 -0.000000220869 -1139.72173313773 -0.000000083489 -1139.72173313903 -0.000000001298 -1139.72173313937 -0.000000000347 -1139.72173313934 0.000000000034 -1139.72173313930 0.000000000036 -1139.72173314 10 1.134058749053e+03 -6.931338024547e+03 2.518183727404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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|41 H 1S|2S|42 H 1S|2S 1.13248 0.85922 0.96257 0.89311 1.27293 1.08625 1.01929 0.40798 0.27075 0.40311 1.13249 0.85922 0.96528 0.88626 1.27275 1.09546 1.00677 0.41375 0.26471 0.39280 1.15914 0.83105 0.82046 0.76871 0.99310 0.99685 1.11607 0.14101 0.14046 0.43434 1.15909 0.83124 0.82154 0.77765 1.04273 0.95563 1.14271 0.25762 0.16476 0.49213 1.16046 0.82956 0.95346 0.79083 1.06287 0.81066 0.82154 0.15239 0.19211 0.22201 1.16048 0.82955 0.95555 0.78736 0.86393 1.00442 0.82123 0.17811 0.16606 0.22172 1.17424 0.81376 0.73623 0.54130 0.89068 0.90841 0.82608 -0.07373 -0.18936 0.25146 1.17424 0.81376 0.73987 0.50904 0.90385 0.90156 0.82421 -0.10533 -0.17456 0.24711 1.17436 0.81379 0.75898 0.37150 0.91823 0.86781 0.78603 0.00785 0.01310 0.17793 1.17430 0.81423 0.73188 0.64614 0.77195 0.90994 0.95797 0.05716 0.06965 0.21660 1.17450 0.81363 0.77678 0.39588 0.92747 0.85780 0.71745 0.16119 0.14720 0.18849 1.17433 0.81371 0.75160 0.48186 0.90677 0.92961 0.77932 -0.12020 -0.22684 0.22478 1.17433 0.81371 0.75148 0.48510 0.92792 0.90883 0.78079 -0.08809 -0.27378 0.22570 1.17437 0.81377 0.76095 0.39491 0.91171 0.88214 0.77709 0.08010 0.06827 0.17853 1.17451 0.81363 0.77869 0.38981 0.91536 0.87440 0.71171 0.25683 0.07288 0.18645 1.17429 0.81419 0.72186 0.65074 0.92321 0.84401 0.89374 0.20850 0.05343 0.14364 1.17424 0.81388 0.74745 0.44943 0.86975 0.92332 0.84336 -0.04924 -0.22542 0.22225 1.17424 0.81383 0.74916 0.45028 0.90656 0.88595 0.84643 -0.09887 -0.19793 0.22511 1.17429 0.81431 0.72430 0.60610 0.91939 0.86017 0.87528 0.18946 0.05749 0.13257 1.17438 0.81396 0.75543 0.56404 0.92872 0.95159 0.73002 0.06009 0.19064 0.21627 1.17438 0.81396 0.75574 0.56268 0.91799 0.96277 0.72908 0.08467 0.16453 0.21459 1.17426 0.81437 0.72495 0.68594 0.91687 0.86495 0.91948 0.22081 0.13262 0.22844 1.17443 0.81410 0.75713 0.54197 0.92776 0.93501 0.73638 0.02511 0.07765 0.23739 1.17443 0.81411 0.75702 0.54259 0.94923 0.91323 0.73726 0.15488 -0.05296 0.23745 1.17453 0.81348 0.78175 0.32790 0.95024 0.79606 0.79826 0.13843 0.28520 0.21637 1.17454 0.81355 0.78065 0.33995 0.83320 0.91310 0.79883 0.25579 0.18117 0.21069 0.51219 0.24964 0.51329 0.23790 0.45798 0.15034 0.51155 0.27825 0.51165 0.28036 0.51342 0.28855 0.51444 0.26674 0.51001 0.19530 0.50988 0.19567 0.51044 0.27620 0.51087 0.26781 0.51066 0.28124 0.51488 0.24448 0.51483 0.24405 0.48845 0.16748 0.45589 0.14730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N 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 H H -0.307701 -0.289485 -0.401200 -0.645110 0.004120 0.011588 0.120926 0.166243 0.110439 -0.349817 -0.160400 0.285051 0.294013 -0.041832 -0.174269 -0.427601 0.230980 0.245241 -0.353384 -0.385152 -0.380393 -0.682686 -0.226937 -0.227228 -0.282218 -0.301461 0.238169 0.248811 0.391687 0.210201 0.207990 0.198029 0.218815 0.294689 0.294446 0.213355 0.221321 0.208104 0.240636 0.241124 0.344077 0.396820 0.00000 -1.54098540e+00 1.55459817e+00 -5.29346764e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9168 3.9514 -0.1345 5.5653 -154.8956 -155.2861 -152.7974 14.4907 -0.5166 0.3065 -0.5693 -0.9598 1.5290 14.4907 -0.5166 0.3065 -243.3200 35.5876 -22.2806 -73.6630 133.7361 -11.6113 5.2115 -8.3732 -7.9075 3.3917 -7513.4388 -6242.7576 -258.5876 1.5603 -89.2123 159.8670 -58.7295 -84.5360 -66.5479 -2433.4391 -1376.8880 -1065.7471 -21.2894 -34.2947 -41.2339 0 -1139.7217331 6.952E-9 8.687E-6 -0.4232294,-0.7135539,1.1367833,10.773451,-0.3840773,0.2278676 C01 [X(C20H16N4O2)] -1.5409854 1.5545982 -0.0529347 @ -0.000018582 0.000000979 0.000005299 0.000009744 0.000018326 -0.000004404 0.000003672 0.000008955 -0.000015370 -0.000003314 0.000009244 -0.000002768 -0.000004942 0.000003859 -0.000008085 -0.000002292 0.000006968 -0.000006609 0.000002326 0.000005508 -0.000003567 -0.000002038 -0.000005670 -0.000001401 0.000000574 -0.000017200 0.000012973 -0.000007765 -0.000029778 0.000007042 0.000001530 -0.000014718 -0.000002223 0.000004508 0.000004964 -0.000000059 -0.000004674 -0.000005641 0.000005548 0.000001348 0.000008615 0.000001360 0.000002260 -0.000005434 0.000002733 -0.000003175 0.000043901 -0.000000427 0.000013207 0.000028024 -0.000016642 -0.000005601 -0.000012074 -0.000001178 -0.000000467 -0.000004738 -0.000004791 0.000004085 -0.000007372 0.000000897 0.000010231 0.000001551 0.000001936 -0.000002551 0.000001034 -0.000007862 -0.000011881 -0.000014338 0.000003054 0.000003308 0.000013082 0.000002126 -0.000003145 -0.000016648 0.000017382 0.000000512 0.000000202 0.000004867 0.000000680 0.000010070 -0.000008665 -0.000002220 0.000009526 0.000003215 -0.000005109 -0.000002749 0.000000364 0.000002632 -0.000009124 0.000007523 0.000004064 -0.000010754 0.000001025 -0.000001445 0.000000456 -0.000006595 0.000000664 -0.000004683 -0.000000353 -0.000002485 -0.000003034 0.000000722 0.000000452 -0.000000608 0.000001916 -0.000000140 -0.000000744 0.000004458 0.000001338 0.000000447 0.000000071 -0.000006130 0.000000778 -0.000002014 0.000002030 -0.000002583 0.000002504 0.000002362 -0.000004600 0.000002723 -0.000003140 -0.000000797 -0.000000656 0.000019566 -0.000003197 0.000003932 328.23959999999977 AuxInfo=1/0/N:22,19,16,24,23,21,20,10,26,25,13,12,18,17,8,7,14,9,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,25.1,26.1/rA:42O1O1NNN1N1C3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s3;s1s7;s11;s12;s4s8;s2s8s13;s10;s9;s14s17;s16;s12;s13;s19;s20;s21s23;s5s17;s6s18;s10;s10;s3;s16;s16;s19;s19;s20;s21;s22;s22;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000104186 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:22,19,16,24,23,21,20,10,26,25,13,12,18,17,8,7,14,9,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,25.1,26.1/rA:42O1O1NNN1N1C3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s3;s1s7;s11;s12;s4s8;s2s8s13;s10;s9;s14s17;s16;s12;s13;s19;s20;s21s23;s5s17;s6s18;s10;s10;s3;s16;s16;s19;s19;s20;s21;s22;s22;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27896.inp" -scrdir="/scratch/" chk=000104186-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 000104186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 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 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000048 0.079509 0.022285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.086214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.3738464284 292 688 292 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:22,19,16,24,23,21,20,10,26,25,13,12,18,17,8,7,14,9,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,25.1,26.1/rA:42O1O1NNN1N1C3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s3;s1s7;s11;s12;s4s8;s2s8s13;s10;s9;s14s17;s16;s12;s13;s19;s20;s21s23;s5s17;s6s18;s10;s10;s3;s16;s16;s19;s19;s20;s21;s22;s22;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523598 0.000000 2.547774 6.145034 0.000000 6.150660 2.566826 5.658738 0.000000 6.325019 7.678596 3.856146 5.842123 0.000000 7.746528 6.006564 6.060993 3.474641 3.890738 0.000000 2.429925 3.726829 2.438023 3.762528 5.015558 5.478828 0.000000 3.716617 2.426036 3.758788 2.457687 5.499175 4.889953 1.440476 0.000000 2.887871 4.951907 1.366315 4.292853 3.666479 4.972145 1.460942 2.526883 0.000000 3.803817 7.512694 1.475347 6.717072 3.315890 6.400154 3.864053 5.093130 2.572104 0.000000 1.300605 4.224042 2.851145 4.975597 6.197501 6.952989 1.474721 2.518025 2.534568 4.303886 0.000000 2.391481 3.683996 4.330953 5.189645 7.535158 7.759893 2.551662 2.910988 3.884005 5.783190 1.480308 0.000000 3.687565 2.395592 5.184355 4.353967 7.860924 7.361012 2.934902 2.545395 4.395603 6.658910 2.524637 1.422282 0.000000 4.927543 2.855148 4.290662 1.368286 4.873678 3.507707 2.500283 1.440610 2.925035 5.377027 3.842565 4.351205 3.853389 0.000000 4.229374 1.294740 4.979735 2.876145 6.974726 5.985873 2.541752 1.478719 3.884753 6.395156 2.929483 2.517410 1.478762 2.509103 0.000000 3.971232 8.581158 2.471826 8.084457 4.716457 7.942996 4.854786 6.221417 3.810192 1.543067 4.859608 6.267459 7.366099 6.722168 7.375962 0.000000 4.335641 5.147052 2.481171 3.738363 2.631348 3.589076 2.490561 2.877132 1.451898 3.106887 3.843490 5.042065 5.243567 2.503193 4.355690 4.597391 0.000000 5.139735 4.295856 3.759522 2.431989 3.461008 2.629784 2.850827 2.473533 2.493260 4.521933 4.325518 5.210468 5.018918 1.442709 3.821676 5.997821 1.417636 0.000000 3.894876 8.814811 3.082026 8.573175 5.676758 8.715716 5.174313 6.564828 4.367968 2.597834 4.918364 6.203720 7.392603 7.220451 7.578113 1.547646 5.314954 6.650265 0.000000 2.800774 4.851855 5.200423 6.580439 8.701797 9.166769 3.844509 4.330252 5.039289 6.564430 2.504871 1.419321 2.456607 5.770525 3.814016 6.746714 6.312709 6.596245 6.495737 0.000000 4.850629 2.818012 6.571992 5.234582 9.255236 8.483771 4.353620 3.842728 5.814330 8.047139 3.820780 2.459211 1.418731 5.014489 2.505794 8.678454 6.629195 6.291152 8.623176 2.831847 0.000000 4.870936 10.123483 4.498992 10.044275 7.050969 10.228054 6.523835 7.943661 5.819555 3.960632 6.050418 7.205055 8.499848 8.687942 8.856583 2.564726 6.815591 8.158658 1.543763 7.237506 9.636001 0.000000 4.207407 5.066091 6.573773 7.183096 9.966907 10.078489 5.000939 5.189075 6.303485 7.958236 3.797890 2.449325 2.829587 6.591529 4.308331 8.149693 7.491387 7.597267 7.859332 1.406850 2.449320 8.536212 0.000000 5.057445 4.224318 7.164148 6.605149 10.214654 9.774498 5.206850 4.993509 6.630518 8.614751 4.313540 2.833291 2.448117 6.274271 3.797344 9.020956 7.628021 7.467026 8.827015 2.450724 1.406728 9.653032 1.420824 0.000000 5.320159 6.531899 2.990314 4.851874 1.197113 3.571645 3.837380 4.310300 2.540643 2.893072 5.072351 6.372609 6.665044 3.774233 5.787906 4.423430 1.436272 2.422166 5.308308 7.575241 8.058257 6.770094 8.813658 9.026715 0.000000 6.553343 5.162836 4.955265 2.784832 3.422354 1.197032 4.284591 3.770145 3.807309 5.441998 5.759192 6.601990 6.285229 2.458799 4.967832 6.976236 2.474853 1.434015 7.710011 8.001030 7.473243 9.227333 8.952431 8.721269 2.777141 0.000000 4.474164 7.787585 2.131734 6.785674 2.881454 6.137843 4.279234 5.383817 2.930013 1.107375 4.868526 6.329315 7.114828 5.495790 6.736393 2.178290 3.138245 4.509404 2.817205 7.172164 8.510732 4.237261 8.547552 9.143564 2.651638 5.267891 0.000000 4.485019 7.754838 2.128177 6.744613 2.880263 6.100263 4.260035 5.354681 2.909705 1.106725 4.862949 6.320648 7.096249 5.458698 6.708918 2.179439 3.109023 4.472960 3.537062 7.171604 8.492181 4.737941 8.544018 9.131804 2.634771 5.230221 1.782150 0.000000 1.623596 6.162808 1.050250 6.110285 4.904544 6.947677 2.488415 3.925450 2.010715 2.180243 2.307023 3.741092 4.811183 4.760896 4.911704 2.555833 3.364801 4.503534 2.840294 4.397986 6.127761 4.099096 5.799013 6.540008 4.028113 5.801512 2.908643 2.916007 0.000000 3.710095 8.541486 2.705725 8.245842 5.344457 8.366045 4.872715 6.261893 4.015377 2.179862 4.687926 6.015498 7.176032 6.889255 7.311279 1.109067 4.952749 6.298559 2.187479 6.377716 8.434219 2.808223 7.757367 8.687278 4.951230 7.357436 3.093855 2.531545 2.528192 0.000000 5.074346 9.548294 3.406684 8.863816 4.788332 8.338517 5.836144 7.155050 4.671981 2.152049 5.940778 7.360782 8.433293 7.521155 8.373338 1.107556 5.232575 6.649234 2.176751 7.846159 9.760014 2.774955 9.247672 10.121089 4.769282 7.472694 2.512511 2.427527 3.635357 1.775904 0.000000 4.545429 9.033614 3.428991 8.606323 5.412948 8.501563 5.475325 6.775277 4.569405 2.808111 5.408618 6.706593 7.793932 7.289025 7.852660 2.177946 5.311923 6.619921 1.108847 7.104703 9.046841 2.183024 8.451326 9.336677 5.158590 7.565172 2.572593 3.786252 3.420832 3.097140 2.532529 0.000000 2.973267 8.007257 2.783873 8.021556 5.957872 8.583626 4.482641 5.873512 3.948592 2.870027 4.029187 5.224665 6.448068 6.688359 6.752750 2.192539 5.090948 6.322672 1.107509 5.456551 7.628479 2.175427 6.802938 7.781205 5.378724 7.506605 3.182588 3.892568 2.251908 2.545256 3.098766 1.775395 0.000000 2.436462 5.805951 4.980700 7.309971 8.698437 9.616489 4.151818 4.935455 5.112855 6.217618 2.684217 2.162611 3.436207 6.359492 4.677943 6.162672 6.495420 6.996539 5.812722 1.093742 3.925300 6.387158 2.188960 3.453302 7.636333 8.427363 6.872338 6.880323 4.045732 5.737365 7.243401 6.506861 4.781714 0.000000 5.807076 2.460381 7.307628 5.023294 9.655960 8.430633 4.961692 4.157079 6.405281 8.776510 4.684716 3.438013 2.162110 5.096201 2.687118 9.526926 7.030103 6.477386 9.527257 3.925432 1.093918 10.606588 3.452802 2.189606 8.465412 7.517594 9.187079 9.163487 6.972661 9.320981 10.590351 9.894720 8.556445 5.018647 0.000000 4.685785 10.123826 4.671805 10.215537 7.530004 10.605720 6.573514 8.012463 5.996581 4.291321 5.942506 7.010926 8.362644 8.858675 8.835819 2.832074 7.103692 8.425649 2.197699 6.909956 9.439895 1.106212 8.174601 9.358706 7.170847 9.563796 4.809297 4.956764 4.117175 2.622706 3.137020 3.108701 2.540897 5.988027 10.447351 0.000000 5.238169 10.458451 5.173967 10.519313 7.801992 10.850423 6.994071 8.382524 6.418406 4.788109 6.412749 7.446318 8.751619 9.188793 9.199138 3.529292 7.454197 8.743692 2.200382 7.358432 9.809762 1.104911 8.583908 9.736879 7.484355 9.838575 4.932268 5.666705 4.693719 3.823502 3.792721 2.529406 2.517194 6.478477 10.795189 1.785801 0.000000 5.823115 10.967026 5.093863 10.693919 7.115219 10.550676 7.299262 8.708111 6.434309 4.259387 6.964310 8.187428 9.452146 9.333334 9.715549 2.828010 7.275227 8.663039 2.199707 8.284743 10.631706 1.106365 9.601251 10.698996 7.017319 9.621462 4.435898 4.883839 4.867363 3.170705 2.582707 2.549237 3.104172 7.448838 11.581957 1.787027 1.786951 0.000000 4.859916 6.137298 7.340072 8.278214 10.872776 11.146132 5.972793 6.256938 7.208605 8.662273 4.675330 3.441882 3.924749 7.669818 5.403485 8.688018 8.457510 8.638721 8.299569 2.172052 3.439505 8.801917 1.095168 2.183705 9.741232 10.009737 9.278924 9.279869 6.482499 8.239732 9.770328 8.939734 7.242258 2.528296 4.359731 8.365745 8.770706 9.882260 0.000000 6.127285 4.882052 8.259247 7.377822 11.271736 10.656296 6.275984 5.968618 7.709722 9.709321 5.408613 3.928386 3.441228 7.183562 4.676618 10.096173 8.670493 8.435202 9.870837 3.440725 2.172636 10.648649 2.184036 1.095103 10.080032 9.641773 10.234211 10.221718 7.628119 9.743295 11.196886 10.380952 8.813460 4.359745 2.530335 10.329425 10.690026 11.707384 2.512605 0.000000 7.005216 3.498991 6.230654 1.020178 5.767301 2.782017 4.581960 3.383445 4.877207 7.136356 5.882445 6.187017 5.374088 2.083525 3.896063 8.579503 4.046453 2.633638 9.140820 7.585828 6.229274 10.642428 8.203265 7.609272 4.923454 2.419225 7.113186 7.070083 6.800793 8.804005 9.272814 9.100937 8.677269 8.289880 5.956811 10.866847 11.148700 11.220909 9.298384 8.357336 0.000000 6.277319 1.726244 6.194408 1.037043 6.801570 4.480955 4.032654 2.601202 4.853689 7.378027 5.019512 4.930225 3.870482 2.045801 2.436640 8.660036 4.545650 3.348573 9.060162 6.250586 4.526039 10.487347 6.667117 5.927402 5.762396 3.821322 7.511681 7.471903 6.497076 8.749503 9.509888 9.149775 8.407632 7.091820 4.164146 10.600147 10.908831 11.211255 7.755534 6.608294 1.811165 0.000000 C20H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:22,19,16,24,23,21,20,10,26,25,13,12,18,17,8,7,14,9,15,11,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,25.1,26.1/rA:42O1O1NNN1N1C3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C2C2HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s3;s1s7;s11;s12;s4s8;s2s8s13;s10;s9;s14s17;s16;s12;s13;s19;s20;s21s23;s5s17;s6s18;s10;s10;s3;s16;s16;s19;s19;s20;s21;s22;s22;s22;s23;s24;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2247490 0.1751620 0.0995947 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= 92400 LenC2= 14892 LenP2D= 46518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.55D-05 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 279 279 279 279 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1139.32479651333 -1139.31264015541 0.012156357928 -1139.05996869067 0.252671464738 -1139.31460694784 -0.254638257175 -1139.63096226361 -0.316355315767 -1139.62373519777 0.007227065841 -1139.71070665253 -0.086971454766 -1139.71995277711 -0.009246124575 -1139.72120756240 -0.001254785295 -1139.72175471283 -0.000547150427 -1139.72183072672 -0.000076013892 -1139.72184104551 -0.000010318784 -1139.72184203781 -0.000000992300 -1139.72181093188 0.000031105924 -1139.72181010231 0.000000829577 -1139.72181075238 -0.000000650071 -1139.72181059038 0.000000162001 -1139.72181143885 -0.000000848478 -1139.72181146381 -0.000000024951 -1139.72181146446 -0.000000000652 -1139.72181146463 -0.000000000175 -1139.72181146468 -0.000000000048 -1139.72181146465 0.000000000027 -1139.72181146 23 1.134058117224e+03 -6.931336519301e+03 2.518182744184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589361. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.53D+03 6.06D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.58D+03 5.43D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 7.33D+00 2.75D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.05D-03 3.89D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.11D-06 1.12D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 25 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.01D-10 1.33D-06. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.41D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 421.107 -77.010 387.370 7.864 8.288 112.747 1165.578 -357.4781067 .368 27.624 33.694 182.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5368.900S 2017-07-28T23:32:26.000+02:00 -18.77315 -18.77262 -14.04557 -14.03916 -14.03829 -14.03561 -10.00743 -10.00683 -10.00317 -10.00258 -9.99151 -9.98991 -9.97567 -9.97225 -9.95796 -9.95731 -9.94826 -9.94320 -9.94232 -9.93447 -9.93409 -9.93008 -9.92985 -9.90943 -9.90067 -9.88794 -0.96521 -0.96284 -0.89558 -0.88433 -0.86257 -0.85739 -0.81622 -0.80483 -0.76943 -0.74007 -0.71736 -0.71001 -0.70338 -0.67362 -0.66023 -0.63369 -0.61308 -0.58633 -0.57855 -0.55505 -0.55430 -0.53846 -0.52839 -0.51803 -0.50003 -0.48174 -0.47627 -0.45610 -0.44561 -0.43859 -0.43501 -0.42441 -0.41761 -0.40902 -0.40440 -0.40131 -0.39994 -0.39358 -0.39054 -0.37971 -0.37350 -0.36942 -0.35393 -0.34892 -0.34455 -0.34042 -0.33637 -0.33053 -0.32570 -0.32422 -0.32359 -0.32335 -0.32000 -0.31636 -0.30342 -0.29545 -0.29198 -0.26645 -0.25950 -0.25120 -0.25056 -0.23594 -0.22834 -0.19353 -0.15873 -0.10176 -0.09913 -0.05936 -0.05220 -0.03577 -0.03461 -0.00996 0.01485 0.03450 0.04793 0.07015 0.07452 0.08397 0.08906 0.09283 0.09851 0.10148 0.11294 0.11647 0.11908 0.12363 0.13244 0.13768 0.14200 0.14400 0.14839 0.15611 0.15998 0.16358 0.17014 0.17729 0.18011 0.18728 0.19105 0.19235 0.19611 0.20307 0.20719 0.20862 0.21781 0.22279 0.22741 0.23610 0.23867 0.24269 0.24786 0.25208 0.25446 0.26131 0.26851 0.26971 0.27437 0.27876 0.28589 0.28877 0.29218 0.29877 0.30060 0.30612 0.31068 0.31516 0.32193 0.32783 0.33195 0.33596 0.34073 0.34283 0.34813 0.34973 0.35097 0.36075 0.36117 0.36494 0.37046 0.37525 0.38090 0.38354 0.38483 0.38620 0.39194 0.39853 0.40794 0.41662 0.42587 0.43679 0.44475 0.44758 0.44865 0.45164 0.46214 0.46659 0.47401 0.47827 0.48299 0.49126 0.50026 0.50674 0.52343 0.53175 0.54560 0.55139 0.55818 0.56972 0.57204 0.58146 0.59517 0.60212 0.60928 0.62358 0.62741 0.63357 0.64542 0.65251 0.66688 0.67447 0.69193 0.70822 0.72220 0.73698 0.75367 0.77469 0.79932 0.81060 0.82263 0.82815 0.83150 0.85358 0.86042 0.86909 0.88166 0.89561 0.90812 0.93076 0.94234 0.94972 0.96692 0.97507 0.98323 1.00993 1.01742 1.02761 1.03531 1.03548 1.04982 1.05581 1.06449 1.06962 1.08656 1.09397 1.10350 1.11231 1.12147 1.12808 1.13383 1.15305 1.17032 1.17485 1.19632 1.20813 1.22222 1.22809 1.23652 1.25289 1.27858 1.29431 1.31970 1.34803 1.36357 1.41546 1.44185 1.46507 1.48616 1.54765 1.67205 1.75144 22.21347 22.41796 22.48090 22.48926 22.54712 22.55412 22.56145 22.57997 22.59964 22.61288 22.63562 22.64752 22.65803 22.65941 22.69399 22.70677 22.71212 22.73379 22.77217 22.78259 31.46154 31.47903 31.49843 31.54001 41.52867 41.56279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N 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 H H -0.307619 -0.289463 -0.401278 -0.645104 0.004106 0.011599 0.121453 0.166155 0.110241 -0.349737 -0.160751 0.284964 0.294143 -0.041855 -0.174266 -0.427573 0.230755 0.245373 -0.353405 -0.385204 -0.380488 -0.682711 -0.226890 -0.227166 -0.282102 -0.301500 0.238166 0.248769 0.391713 0.210200 0.207987 0.198039 0.218825 0.294696 0.294499 0.213357 0.221324 0.208111 0.240634 0.241119 0.344078 0.396807 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 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.307619 -0.289463 -0.009565 0.095782 0.004106 0.011599 0.121453 0.166155 0.110241 0.137197 -0.160751 0.284964 0.294143 -0.041855 -0.174266 -0.009386 0.230755 0.245373 0.063459 -0.090508 -0.085989 -0.039919 0.013744 0.013953 -0.282102 -0.301500 0.00000 1.03840005e+00 -1.92698568e+00 -5.41427855e-02 4.21106785e+02 -7.70103415e+01 3.87369661e+02 7.86398921e+00 8.28778314e+00 1.12746852e+02 -0.0007 -0.0003 0.0008 3.8459 6.8112 8.3668 16.1351 39.6175 42.0239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8885 39.6058 42.0057 57.1231 66.3469 83.0674 102.4190 115.4389 123.6136 139.5885 152.0573 157.6338 182.7310 215.4226 220.9786 227.0530 249.6420 263.1776 285.7785 296.8278 330.2576 346.8463 349.1577 371.8289 404.5620 415.0040 424.8870 434.2001 444.0229 477.2906 481.5177 497.9029 502.0444 519.9342 544.9961 567.1262 603.5138 606.3147 618.3597 674.6426 701.2010 701.6577 717.3194 741.4042 742.3929 753.9977 807.8420 825.1251 830.8484 845.9719 848.8729 870.1143 888.4808 893.6925 935.4329 937.7951 951.8369 971.3970 998.5045 1004.7069 1015.3915 1031.2534 1040.0621 1050.3933 1094.5553 1097.1629 1120.4744 1143.4917 1150.3437 1164.1725 1173.1760 1212.6744 1224.5935 1257.7749 1265.4151 1283.2589 1295.3390 1314.1067 1326.6806 1347.7497 1358.3086 1366.0906 1369.8533 1387.6725 1391.8651 1403.6443 1412.6157 1446.1258 1450.6959 1463.2397 1471.8238 1474.1689 1475.5886 1478.4361 1488.0680 1517.0539 1523.6678 1562.1145 1590.8960 1606.7918 1608.8095 1613.8764 2157.6803 2164.9392 2972.5960 2975.2199 2976.2187 2981.5872 3016.0868 3019.1614 3033.9404 3046.8629 3072.9171 3077.4199 3138.4384 3155.2187 3168.8374 3176.1660 3235.6979 3586.9430 5.7314 4.8521 4.5204 9.5714 2.0168 2.7212 6.5219 6.7057 6.1323 4.9706 6.8119 7.7939 5.5723 8.1032 1.3046 4.7161 2.6573 2.1762 4.6119 8.7430 5.4821 7.7286 5.4045 10.0410 6.2465 7.3480 3.4273 7.4831 5.8306 5.1258 5.0467 7.2562 8.0842 9.7814 8.3439 1.1997 4.6453 7.0247 7.2002 6.9278 6.0045 5.6986 6.9036 2.1694 1.3548 4.9668 1.8525 1.6769 4.3218 1.1229 1.9277 4.5032 3.5576 1.1389 2.0819 3.4933 1.4373 3.9285 1.3867 2.5381 1.3629 2.1961 4.7385 3.6878 2.7856 2.2245 2.0120 2.1255 2.1481 2.5649 1.1957 2.3851 1.2805 1.3310 1.9358 2.2838 1.4125 1.3693 2.1230 3.6522 1.9981 1.6935 3.1134 9.9326 1.2147 5.1781 8.4296 5.3502 2.9014 1.0924 1.2554 2.0188 1.0608 1.0434 1.0871 6.9526 7.9800 2.6779 2.0583 6.8068 7.2849 1.8051 12.6263 12.6192 1.0571 1.0465 1.0539 1.0611 1.0884 1.0928 1.1021 1.1030 1.1012 1.0993 1.0866 1.0909 1.0945 1.0994 1.0633 1.0895 0.0009 0.0045 0.0047 0.0184 0.0052 0.0111 0.0403 0.0527 0.0552 0.0571 0.0928 0.1141 0.1096 0.2216 0.0375 0.1432 0.0976 0.0888 0.2219 0.4539 0.3523 0.5478 0.3882 0.8179 0.6024 0.7456 0.3645 0.8312 0.6773 0.6880 0.6894 1.0599 1.2005 1.5579 1.4602 0.2273 0.9969 1.5215 1.6221 1.8578 1.7395 1.6530 2.0929 0.7026 0.4399 1.6637 0.7123 0.6727 1.7578 0.4735 0.8184 2.0088 1.6547 0.5359 1.0733 1.8101 0.7672 2.1841 0.8146 1.5095 0.8279 1.3760 3.0200 2.3973 1.9663 1.5777 1.4882 1.6375 1.6748 2.0482 0.9696 2.0665 1.1314 1.2406 1.8263 2.2158 1.3964 1.3932 2.2016 3.9086 2.1720 1.8621 3.4421 11.2690 1.3865 6.0108 9.9107 6.5922 3.5976 1.3780 1.6023 2.5849 1.3609 1.3438 1.4183 9.4276 10.9152 3.8501 3.0693 10.3541 11.1092 2.7701 34.6339 34.8475 5.5033 5.4578 5.5001 5.5576 5.8333 5.8689 5.9773 6.0331 6.1264 6.1339 6.3058 6.3988 6.4753 6.5348 6.5588 8.2590 0.6601 0.4293 0.4125 0.0119 1.3346 2.3248 5.9949 1.2892 2.3677 1.0289 0.0403 3.2845 0.2541 0.5387 0.6426 1.6436 0.5695 1.4014 0.0700 4.0385 4.5060 0.2869 0.1817 0.4089 4.3413 0.0887 0.6352 19.8520 15.2152 0.9614 2.8677 0.4647 0.1703 4.4985 5.9536 128.3239 4.4385 0.3806 5.6254 6.2245 0.8878 1.3899 4.4036 14.8836 14.1560 4.5034 49.8536 3.0973 4.1283 129.6353 10.9770 1.5554 0.9397 86.8217 0.1501 55.1203 14.0513 33.8069 4.7631 6.7132 0.0012 9.0140 0.4838 8.8345 15.2355 11.9501 4.3426 3.8921 6.8877 4.0230 15.1156 0.6165 2.4189 21.8113 11.8771 167.9632 137.9600 99.8235 330.0096 22.6130 161.3144 15.0472 108.6326 8.9844 13.0523 46.7557 18.5543 37.7841 4.6622 7.0641 63.4248 28.2460 2.2962 13.4244 19.3429 200.8997 360.3007 23.9681 169.4100 25.5342 7.0901 110.9614 63.2700 7.4575 6.7629 33.9785 18.9519 63.1652 11.6532 3.1764 22.8189 27.0333 77.8320 40.9283 4.0289 13.7212 1.2496 30.0086 46.4516 81.6448 8 8 7 7 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 1 1 -0.01 0.00 0.15 0.01 0.01 -0.16 0.00 0.00 0.10 0.02 0.02 -0.18 -0.01 -0.01 0.28 0.01 0.01 -0.06 0.00 0.00 0.04 0.01 0.01 -0.04 0.00 0.01 0.06 0.00 0.01 0.04 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 -0.01 0.01 0.01 -0.09 0.01 0.01 -0.07 0.01 0.02 -0.09 0.00 0.01 0.06 0.01 0.01 -0.02 -0.03 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