Gaussian 09 GINC-KIMIK2029 CBGUSER 000106432 EM64L-G09RevD.01 31-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 244.16469999999987 0 1 AuxInfo=1/0/N:12,18,19,11,8,16,17,13,10,9,7,14,15,5,4,3,6,1,2/E:(18,19)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,18.1,19.1/rA:41O1O1NNNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s7;s3;s4s8;s9;s3;s5s11;s4;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s4;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25658.inp" -scrdir="/scratch/" chk=000106432.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 000106432 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 6 6 7 9 12 10 14 35 13 37 38 15 8 20 21 10 22 23 11 24 25 26 27 13 28 29 30 31 32 33 34 15 16 17 18 36 19 39 19 40 41 1.2532 1.2532 1.464 1.4578 1.464 1.4587 1.3774 1.0108 1.4588 1.0192 1.0191 1.4232 1.5303 1.0961 1.0985 1.5298 1.0945 1.0989 1.5302 1.0979 1.0976 1.0957 1.0967 1.5297 1.0992 1.0956 1.0962 1.0937 1.0937 1.0947 1.0953 1.4139 1.4126 1.395 1.3949 1.0868 1.3948 1.087 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 10 10 14 13 13 37 1 1 2 3 3 3 8 8 20 7 7 7 10 10 22 3 3 3 11 11 24 4 4 4 8 8 26 9 9 9 13 13 28 3 3 3 30 30 31 5 5 5 11 11 33 4 4 15 6 6 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 12 12 14 35 35 37 38 38 2 15 15 8 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 11 33 34 33 34 34 15 16 16 14 17 17 18 36 36 19 39 39 19 40 40 18 41 41 110.6338 110.2736 110.6241 123.1929 117.3206 118.839 109.6722 109.355 106.2705 122.2912 118.8529 118.856 111.9824 109.784 110.5627 109.766 108.4173 106.1523 112.9612 112.5937 107.2975 110.3939 108.3145 104.8129 111.9816 111.2385 109.5943 109.0145 107.9993 106.8284 110.1881 110.6439 109.6723 110.2919 107.8394 108.1357 112.9678 107.2131 111.9528 108.2515 111.1973 104.7713 112.2687 112.3861 112.33 108.2219 108.4842 102.6231 110.1883 108.5804 109.106 111.0729 110.0806 107.7489 122.3497 120.1683 117.482 119.9103 118.856 121.2337 121.2717 121.6768 117.0514 120.0042 122.2769 117.7189 120.0076 120.0392 119.9532 120.0007 120.0291 119.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 14 14 14 35 35 35 10 10 35 35 37 37 37 38 38 38 1 1 2 2 3 3 3 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 9 9 9 28 28 28 29 29 29 4 4 16 16 4 4 15 15 6 6 14 14 14 14 36 36 15 15 39 39 16 16 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 20 21 8 20 21 11 24 25 11 24 25 30 31 32 30 31 32 8 26 27 8 26 27 15 16 15 16 11 33 34 11 33 34 14 17 14 17 10 22 23 10 22 23 10 22 23 4 26 27 4 26 27 4 26 27 13 28 29 13 28 29 13 28 29 5 33 34 5 33 34 5 33 34 6 17 6 17 18 36 18 36 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 -178.1757 -55.9828 60.8056 59.1182 -178.6888 -61.9005 176.6237 -61.1117 56.7955 -60.8745 61.39 179.2972 60.1908 -177.526 -62.3951 -62.5209 59.7623 174.8931 178.2484 -59.5171 59.6878 7.5939 129.8284 -110.9667 -179.9873 0.002 -9.4672 170.5222 -61.052 60.8023 177.9832 -177.2162 -55.3618 61.8191 179.9692 0.0055 -0.0537 179.9826 60.7726 -65.1168 -179.9277 -61.4306 172.68 57.8691 -176.976 57.1345 -57.6764 60.6846 -61.7574 -179.6374 -172.2541 65.3039 -52.5761 -58.0259 179.5321 61.6521 -59.2326 -178.4026 67.2258 177.2426 58.0727 -56.299 61.5249 -57.645 -172.0167 -179.3094 60.3256 -58.9295 -60.7417 178.8933 59.6382 53.8308 -66.5342 174.2107 0.0215 179.9843 -179.9682 -0.0054 -179.9978 0.0463 -0.0079 -179.9638 179.98 -0.0312 0.0168 -179.9944 0.0097 -179.9842 179.9676 -0.0263 -0.015 179.9885 179.9957 -0.0008 0.0019 179.9984 179.9958 -0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11060 LenP2D= 34925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.80D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00346 0.00370 0.00376 0.00428 0.00630 0.00889 0.00915 0.00963 0.01238 0.01517 0.01838 0.01923 0.01975 0.02031 0.02097 0.02156 0.02157 0.02158 0.02158 0.02416 0.02937 0.03415 0.03535 0.04111 0.04199 0.04315 0.04489 0.04800 0.04820 0.04842 0.05540 0.05584 0.05619 0.05663 0.07104 0.07298 0.08387 0.08521 0.09015 0.09062 0.09375 0.09547 0.09614 0.12212 0.12338 0.12462 0.12555 0.12887 0.13034 0.14550 0.15611 0.15937 0.15984 0.16000 0.16002 0.16012 0.16039 0.16063 0.16095 0.17182 0.19286 0.21387 0.21771 0.21892 0.21958 0.22072 0.22152 0.22535 0.22737 0.23845 0.24114 0.24897 0.25200 0.26639 0.29267 0.29439 0.29502 0.30044 0.33142 0.33710 0.33805 0.33940 0.33959 0.34007 0.34046 0.34106 0.34126 0.34188 0.34235 0.34262 0.34370 0.34502 0.34581 0.35164 0.35191 0.35257 0.35271 0.36454 0.36566 0.37141 0.37780 0.38774 0.39513 0.40870 0.41480 0.44047 0.44341 0.44502 0.44822 0.45853 0.46181 0.47297 0.50446 0.68595 0.80330 0.90499 RFO step: Lambda=-1.40867680D-07. 1 2 0.00103922 0.00000060 0.00000051 0.00000033 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 A68 A69 A70 A71 A72 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 2.44490 2.49474 2.80496 2.81424 2.79211 2.77815 2.58964 1.95299 2.79732 1.93888 1.93684 2.74343 2.92618 2.09059 2.11547 2.91088 2.08974 2.09485 2.91594 2.11899 2.09207 2.09543 2.09825 2.91364 2.09137 2.09719 2.11623 2.08442 2.08550 2.10786 2.09275 2.73992 2.71867 2.68694 2.64151 2.06504 2.64235 2.06580 2.69340 2.07099 2.06684 1.96610 1.96242 1.96360 2.17593 2.10806 1.99916 1.98217 1.99431 1.94646 2.11819 2.08790 2.07709 1.96404 1.88039 1.95375 1.90286 1.89958 1.85968 1.96810 1.92139 1.90281 1.88906 1.92366 1.85549 1.99258 1.94015 1.87145 1.89880 1.89098 1.86488 1.92739 1.92119 1.91987 1.88145 1.92304 1.89018 1.98180 1.89301 1.93100 1.88868 1.91291 1.85123 1.96676 1.92436 1.92590 1.88562 1.88468 1.87348 1.92304 1.99699 1.88466 1.89837 1.89684 1.86082 2.14017 2.11079 2.03223 2.12672 2.04082 2.11564 2.12011 2.07219 2.09088 2.10540 2.05205 2.12574 2.11426 2.08005 2.08888 2.07873 2.10069 2.10377 -2.72513 -0.62698 1.41207 1.31718 -2.86785 -0.82881 2.88504 -1.24218 0.79030 -1.15788 0.99809 3.03057 1.17245 -3.00238 -0.93578 -1.06974 1.03861 3.10521 -3.03067 -0.95528 1.12620 0.12025 2.19564 -2.00606 3.13636 -0.00860 -0.01405 3.12418 -1.05897 1.08625 -3.12825 2.96445 -1.17351 0.89517 -3.13770 0.00095 0.00210 3.14076 1.03731 -1.07424 -3.10333 -1.04782 3.12381 1.09472 -3.06982 1.10180 -0.92728 1.21935 -0.88004 -2.93939 -2.93395 1.24984 -0.80951 -0.91149 -3.01088 1.21295 -1.02267 -3.12279 1.13674 3.08239 0.98227 -1.04138 1.06108 -1.03904 -3.06269 -3.07337 1.00785 -1.01157 -0.97081 3.11041 1.09099 1.04058 -1.16138 3.10238 -0.00992 3.13473 3.13489 -0.00364 -3.13620 0.00253 0.00223 3.14096 -3.13631 0.00395 0.00237 -3.14056 0.00048 3.14021 -3.13822 0.00151 0.00047 -3.14122 -3.13973 0.00177 -0.00190 3.13978 3.14157 0.00007 0.00002 -0.00014 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00006 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00009 0.00003 0.00005 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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0.00039 0.00046 0.00040 0.00032 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00004 0.00000 0.00004 0.00004 0.00008 0.00005 0.00008 -0.00002 0.00003 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 -0.00008 0.00002 -0.00032 0.00002 -0.00007 -0.00005 -0.00008 -0.00009 0.00001 0.00008 -0.00006 -0.00004 0.00010 -0.00018 -0.00003 0.00002 -0.00010 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 -0.00008 -0.00003 0.00000 -0.00004 -0.00009 -0.00012 -0.00005 -0.00012 0.00000 -0.00011 -0.00004 0.00001 0.00000 0.00000 -0.00011 -0.00001 -0.00003 -0.00004 0.00019 -0.00021 -0.00011 0.00011 -0.00001 -0.00007 -0.00026 -0.00005 0.00006 -0.00007 0.00001 0.00030 -0.00003 0.00002 -0.00016 -0.00004 -0.00012 0.00006 0.00026 -0.00011 0.00007 -0.00011 -0.00017 -0.00012 -0.00013 0.00013 -0.00005 0.00018 0.00000 -0.00003 -0.00003 0.00005 0.00002 -0.00004 0.00003 0.00006 0.00006 -0.00002 -0.00009 -0.00001 0.00000 -0.00005 0.00013 0.00005 -0.00009 -0.00013 0.00010 0.00003 -0.00023 -0.00005 0.00009 0.00011 0.00006 0.00012 0.00008 -0.00020 -0.00026 -0.00002 0.00028 0.00000 -0.00002 0.00002 -0.00014 -0.00019 0.00034 0.00010 -0.00007 -0.00003 -0.00004 0.00005 0.00000 -0.00045 -0.00049 -0.00063 -0.00028 -0.00032 -0.00047 0.00105 0.00079 0.00080 0.00109 0.00083 0.00084 0.00129 0.00123 0.00146 0.00137 0.00131 0.00154 0.00119 0.00118 0.00123 0.00126 0.00125 0.00130 0.00006 0.00001 -0.00001 -0.00005 -0.00177 -0.00179 -0.00189 -0.00139 -0.00141 -0.00151 -0.00001 0.00000 0.00001 0.00002 -0.00015 -0.00046 -0.00033 -0.00019 -0.00050 -0.00038 0.00006 -0.00025 -0.00013 -0.00039 -0.00035 -0.00038 0.00002 0.00006 0.00003 -0.00021 -0.00017 -0.00019 -0.00034 -0.00031 -0.00033 -0.00005 -0.00002 -0.00004 -0.00012 -0.00009 -0.00011 0.00007 0.00027 0.00009 0.00012 0.00033 0.00014 0.00006 0.00027 0.00008 0.00002 0.00000 0.00006 0.00005 -0.00002 -0.00010 -0.00006 -0.00015 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00008 0.00012 0.00017 -0.00003 0.00001 -0.00006 -0.00003 0.00001 -0.00002 -0.00003 -0.00007 2.44492 2.49442 2.80498 2.81417 2.79207 2.77808 2.58955 1.95300 2.79741 1.93882 1.93681 2.74353 2.92600 2.09056 2.11549 2.91078 2.08971 2.09483 2.91589 2.11894 2.09205 2.09539 2.09822 2.91362 2.09129 2.09716 2.11623 2.08438 2.08541 2.10774 2.09270 2.73981 2.71868 2.68683 2.64147 2.06505 2.64235 2.06580 2.69329 2.07098 2.06681 1.96606 1.96261 1.96338 2.17582 2.10817 1.99916 1.98209 1.99405 1.94641 2.11825 2.08783 2.07710 1.96433 1.88036 1.95377 1.90270 1.89954 1.85957 1.96815 1.92165 1.90270 1.88913 1.92355 1.85532 1.99246 1.94003 1.87158 1.89875 1.89116 1.86489 1.92737 1.92116 1.91992 1.88147 1.92300 1.89021 1.98186 1.89307 1.93098 1.88859 1.91290 1.85123 1.96671 1.92449 1.92596 1.88553 1.88454 1.87357 1.92307 1.99676 1.88460 1.89846 1.89696 1.86088 2.14029 2.11086 2.03203 2.12647 2.04079 2.11592 2.12012 2.07217 2.09090 2.10525 2.05186 2.12607 2.11436 2.07998 2.08884 2.07868 2.10074 2.10376 -2.72558 -0.62746 1.41143 1.31690 -2.86817 -0.82927 2.88609 -1.24138 0.79111 -1.15679 0.99892 3.03141 1.17374 -3.00115 -0.93432 -1.06837 1.03992 3.10675 -3.02948 -0.95410 1.12743 0.12152 2.19690 -2.00476 3.13642 -0.00858 -0.01406 3.12413 -1.06075 1.08446 -3.13015 2.96306 -1.17492 0.89366 -3.13771 0.00095 0.00212 3.14078 1.03717 -1.07470 -3.10366 -1.04801 3.12331 1.09435 -3.06976 1.10156 -0.92741 1.21896 -0.88039 -2.93976 -2.93393 1.24990 -0.80947 -0.91170 -3.01105 1.21276 -1.02301 -3.12310 1.13641 3.08234 0.98225 -1.04142 1.06096 -1.03913 -3.06280 -3.07330 1.00812 -1.01149 -0.97068 3.11074 1.09113 1.04065 -1.16111 3.10246 -0.00990 3.13474 3.13495 -0.00359 -3.13622 0.00243 0.00217 3.14082 -3.13632 0.00397 0.00236 -3.14053 0.00051 3.14029 -3.13810 0.00167 0.00044 -3.14120 -3.13980 0.00174 -0.00188 3.13976 3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000018 0.005019 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.531322e-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 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 6 6 7 9 12 10 14 35 13 37 38 15 8 20 21 10 22 23 11 24 25 26 27 13 28 29 30 31 32 33 34 15 16 17 18 36 19 39 19 40 41 1.2938 1.3202 1.4843 1.4892 1.4775 1.4701 1.3704 1.0335 1.4803 1.026 1.0249 1.4518 1.5485 1.1063 1.1195 1.5404 1.1058 1.1085 1.543 1.1213 1.1071 1.1089 1.1103 1.5418 1.1067 1.1098 1.1199 1.103 1.1036 1.1154 1.1074 1.4499 1.4387 1.4219 1.3978 1.0928 1.3983 1.0932 1.4253 1.0959 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 10 10 14 13 13 37 1 1 2 3 3 3 8 8 20 7 7 7 10 10 22 3 3 3 11 11 24 4 4 4 8 8 26 9 9 9 13 13 28 3 3 3 30 30 31 5 5 5 11 11 33 4 4 15 6 6 14 14 14 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 12 12 14 35 35 37 38 38 2 15 15 8 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 11 33 34 33 34 34 15 16 16 14 17 17 18 36 36 19 39 39 19 40 40 18 41 41 112.6493 112.4383 112.5057 124.6715 120.783 114.5436 113.5698 114.2653 111.524 121.3636 119.6277 119.0087 112.531 107.7382 111.9417 109.0261 108.838 106.552 112.7637 110.0875 109.0229 108.2354 110.2176 106.3116 114.1662 111.1627 107.226 108.7932 108.3454 106.85 110.4316 110.0761 110.0004 107.799 110.1818 108.2996 113.5489 108.4614 110.6384 108.2135 109.6019 106.0677 112.6871 110.2579 110.3461 108.038 107.9842 107.3423 110.1823 114.4189 107.983 108.7684 108.6811 106.6171 122.6227 120.9391 116.4379 121.8523 116.9302 121.2173 121.4736 118.7278 119.7984 120.6305 117.5736 121.7959 121.1381 119.1781 119.6838 119.1023 120.3607 120.537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 9 9 9 12 12 12 7 7 7 12 12 12 7 7 7 9 9 9 14 14 14 35 35 35 10 10 35 35 37 37 37 38 38 38 1 1 2 2 3 3 3 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 9 9 9 28 28 28 29 29 29 4 4 16 16 4 4 15 15 6 6 14 14 14 14 36 36 15 15 39 39 16 16 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 20 21 8 20 21 11 24 25 11 24 25 30 31 32 30 31 32 8 26 27 8 26 27 15 16 15 16 11 33 34 11 33 34 14 17 14 17 10 22 23 10 22 23 10 22 23 4 26 27 4 26 27 4 26 27 13 28 29 13 28 29 13 28 29 5 33 34 5 33 34 5 33 34 6 17 6 17 18 36 18 36 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 -156.1386 -35.9231 80.9055 75.4686 -164.3159 -47.4873 165.3009 -71.1714 45.2811 -66.3416 57.1862 173.6386 67.1766 -172.0239 -53.6164 -61.2914 59.5081 177.9156 -173.6446 -54.7336 64.5268 6.8901 125.8011 -114.9386 179.7 -0.4925 -0.805 179.0025 -60.6747 62.2376 -179.2356 169.8506 -67.2371 51.2897 -179.7772 0.0546 0.1205 179.9522 59.4338 -61.5496 -177.8075 -60.0357 178.981 62.723 -175.8879 63.1288 -53.1292 69.8639 -50.4227 -168.4146 -168.1028 71.6106 -46.3813 -52.2243 -172.5109 69.4972 -58.5948 -178.9228 65.1302 176.6081 56.2801 -59.667 60.7956 -59.5324 -175.4794 -176.0911 57.7454 -57.9589 -55.623 178.2135 62.5092 59.6211 -66.5424 177.7533 -0.5684 179.607 179.6161 -0.2086 -179.6913 0.1449 0.1276 179.9638 -179.6972 0.2262 0.1357 -179.9409 0.0277 179.9208 -179.8068 0.0863 0.0267 -179.9784 -179.8934 0.1015 -0.1087 179.8964 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.16469999999987 AuxInfo=1/0/N:12,18,19,11,8,16,17,13,10,9,7,14,15,5,4,3,6,1,2/E:(18,19)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,18.1,19.1/rA:41O1O1NNNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s7;s3;s4s8;s9;s3;s5s11;s4;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s4;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195227 0.000000 6.792688 4.896449 0.000000 4.113815 2.488052 3.591961 0.000000 8.753850 7.669204 4.342873 6.661042 0.000000 1.253229 1.253171 5.683634 2.861389 7.951078 0.000000 6.167472 4.065467 1.464031 2.981405 5.730797 5.040403 0.000000 6.242087 4.188744 2.482399 2.451233 6.606982 5.023431 1.530260 0.000000 7.104651 5.331857 1.457804 4.614144 3.825669 6.149327 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5.349946 7.977710 4.616161 8.166569 7.713318 8.485490 6.292608 8.596182 9.405038 7.403089 3.979682 3.443141 3.447264 2.167338 2.193574 1.093722 7.643791 9.221054 8.447992 7.978728 9.511718 7.805088 6.239716 6.340865 8.989595 9.457422 10.363237 9.556109 9.407302 7.137764 6.575474 5.864052 4.344671 8.827283 7.407594 2.527114 2.523734 0.000000 0.4559515 0.1966917 0.1714193 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11104 LenP2D= 34952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -876.278177472953 -876.373666561369 -0.095489088416 -874.017060944567 2.356605616802 -876.534998765040 -2.517937820474 -876.700384676645 -0.165385911604 -876.504697170051 0.195687506594 -876.724232834880 -0.219535664829 -876.769354782996 -0.045121948116 -876.773915718007 -0.004560935012 -876.774906878108 -0.000991160100 -876.774926858854 -0.000019980746 -876.774930121016 -0.000003262162 -876.775098301923 -0.000168180907 -876.775092804633 0.000005497290 -876.775101191741 -0.000008387108 -876.775101134119 0.000000057622 -876.775101302401 -0.000000168282 -876.775101415093 -0.000000112692 -876.775101421823 -0.000000006730 -876.775101422591 -0.000000000768 -876.775101422640 -0.000000000050 -876.775101422629 0.000000000012 -876.775101423 22 8.738589422461e+02 -4.984566439225e+03 1.763756026886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.33034860e-01 8.50084470e-02 -2.45165412e+00 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035348434 0.008168596 0.040590385 -0.047257064 -0.048835013 0.012177985 0.004783903 0.001557317 -0.008509706 -0.002070982 0.006616889 -0.019965106 -0.008232256 0.014640441 0.004237531 0.018266755 0.024646797 -0.016826219 0.003608227 0.000121337 -0.007707644 0.009143059 -0.004683024 0.007456479 -0.002693580 0.015108570 0.003263477 0.000490421 -0.003018520 -0.003833652 0.002888152 0.001721906 0.013054716 0.000692205 0.009728166 -0.011511561 -0.001044946 -0.006559985 -0.003956776 -0.023237424 -0.016257634 -0.005481226 0.003640561 0.002304122 -0.000871582 0.001255882 0.011677876 -0.015952108 0.014884056 0.013735389 -0.002173035 -0.009720942 -0.003414121 -0.007583856 0.013190263 0.006260833 0.008956776 0.002957517 0.003438218 0.005417572 -0.008338158 -0.012649935 0.002953584 -0.003945887 0.001648736 -0.003911446 0.004195881 -0.006238276 0.001061476 -0.009653898 -0.011474092 0.003679342 0.006071609 -0.000754225 0.003075260 -0.004005249 0.006245213 -0.000197035 0.004225132 -0.000427179 -0.009772927 -0.002308909 0.003130015 0.004996797 -0.003824602 -0.000344183 -0.006728356 -0.009980829 -0.011228329 0.000697203 -0.003947047 0.005593257 0.005088682 0.006312753 -0.004603891 -0.003058852 0.010533970 -0.012055547 -0.006952610 0.004160396 -0.001134600 0.005339706 0.002939226 -0.000831564 0.013061400 -0.004926349 -0.003903128 -0.000642158 -0.011803343 -0.001210696 -0.004549252 0.004323090 0.011987777 0.003239103 -0.001265940 -0.004905163 0.006761625 -0.000221531 0.002796421 -0.005667181 0.004567446 0.003401232 0.000743189 0.048835013 0.011132258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.800779827317 -876.800792487474 -0.000012660157 -876.800790649247 0.000001838227 -876.800792567185 -0.000001917938 -876.800792615144 -0.000000047959 -876.800792625664 -0.000000010520 -876.800792628214 -0.000000002550 -876.800792628306 -0.000000000092 -876.800792628283 0.000000000023 -876.800792628 9 8.725179539044e+02 -4.952346734579e+03 1.748578752086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 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 -18.783068 -18.781172 -14.193541 -14.029054 -13.994103 -13.966390 -9.979538 -9.964023 -9.940813 -9.928278 -9.926409 -9.924644 -9.920262 -9.919966 -9.915972 -9.915696 -9.911664 -9.911282 -9.889281 -1.086246 -0.930774 -0.878173 -0.840801 -0.795005 -0.790525 -0.735914 -0.722597 -0.688724 -0.675820 -0.644408 -0.628059 -0.613774 -0.578258 -0.557104 -0.549808 -0.525850 -0.508046 -0.491370 -0.475505 -0.456411 -0.451586 -0.445860 -0.436425 -0.433832 -0.426883 -0.424172 -0.412468 -0.406387 -0.399228 -0.391309 -0.381625 -0.377682 -0.368349 -0.355573 -0.346078 -0.341530 -0.332012 -0.329413 -0.324170 -0.319751 -0.309002 -0.303863 -0.294702 -0.285845 -0.279567 -0.252595 -0.246531 -0.244395 -0.224647 -0.193449 -0.176059 -0.160709 -0.121588 -0.041324 -0.032917 0.060389 0.064866 0.066378 0.073362 0.082460 0.089649 0.092287 0.099230 0.102235 0.111328 0.112852 0.117501 0.119865 0.126843 0.129583 0.133210 0.141193 0.142539 0.151482 0.157226 0.163168 0.166186 0.171197 0.177953 0.181773 0.182204 0.184765 0.192159 0.196611 0.207771 0.213504 0.218971 0.229331 0.234585 0.239904 0.247211 0.254350 0.258572 0.259483 0.260835 0.275048 0.278569 0.286939 0.299228 0.308428 0.313953 0.321094 0.327719 0.333612 0.336779 0.344336 0.349625 0.354942 0.356231 0.363487 0.370131 0.374995 0.380478 0.384027 0.388055 0.392572 0.398639 0.408109 0.415259 0.417012 0.435065 0.444712 0.447815 0.459028 0.466728 0.476586 0.481351 0.499280 0.510025 0.514882 0.529656 0.534264 0.554453 0.566012 0.574923 0.590732 0.599983 0.605807 0.612325 0.624315 0.661050 0.669562 0.684365 0.701605 0.710065 0.733421 0.749308 0.760613 0.776288 0.817550 0.833516 0.842554 0.867592 0.872537 0.895714 0.909467 0.921542 0.933624 0.941096 0.945445 0.956178 0.962172 0.974621 0.982805 0.986497 0.997807 1.005347 1.022828 1.039445 1.055134 1.066007 1.090164 1.092902 1.115489 1.137490 1.139099 1.150259 1.151159 1.178344 1.199638 1.214710 1.254861 1.270486 1.297625 1.301310 1.329700 1.352268 1.394397 1.400806 1.449085 1.469935 1.524290 1.545131 1.594667 1.749944 22.257987 22.485799 22.535462 22.539717 22.548906 22.566191 22.613144 22.623941 22.647549 22.654987 22.661019 22.669604 22.754220 31.365296 31.474314 31.526784 31.538677 41.469845 41.566583 29.117284 29.117051 22.047239 22.044619 22.049959 22.050149 15.956364 15.954305 15.958456 15.955673 15.958563 15.954375 15.954569 15.958788 15.957461 15.955692 15.960353 15.956962 15.957306 2.465644 2.763198 1.883976 1.724298 1.649235 1.772938 1.804533 1.522147 1.547447 1.643695 1.627885 1.715904 1.508055 1.492309 1.605361 1.588554 1.462115 1.341404 1.753393 1.752470 1.491570 1.627080 1.274718 1.335307 1.251018 1.788734 1.263248 1.154962 1.192273 1.301226 1.593870 1.342583 1.146459 1.241008 1.154176 1.431734 1.177788 1.187791 1.282502 1.251234 1.338121 1.238736 1.380637 1.344733 1.150188 1.279056 2.126688 1.578757 2.380634 2.584872 1.586945 1.601635 1.688962 2.370146 1.623889 1.695908 1.718790 1.485693 1.499284 1.433444 1.434032 1.213133 1.709952 1.358130 1.454757 1.424096 1.292407 1.296354 1.618149 1.347631 1.496850 1.330711 1.309642 1.060495 1.394906 1.419249 1.340057 1.110765 1.626863 1.523681 1.475366 1.472223 1.878852 1.417754 1.515686 1.621951 1.513679 1.428966 1.719516 1.497988 1.664136 1.579031 1.402126 1.415176 1.487702 1.603371 1.842020 1.437204 1.365032 1.497622 1.663451 1.375258 1.371522 1.518721 1.903164 1.746668 1.305275 2.045218 1.624682 2.019070 1.920320 1.955302 1.763879 2.196469 1.947011 2.340832 1.836417 1.859923 1.802664 2.274334 1.763787 2.308573 2.123116 2.198757 2.046957 2.097478 2.116243 1.736383 2.432070 2.145804 2.162103 1.967582 2.271142 2.120004 2.350920 2.169007 2.421004 2.025348 2.628673 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2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13275 0.85885 0.98869 0.93334 0.99589 1.27348 1.02125 0.29275 0.42832 0.29912 1.13271 0.85893 0.98007 0.94214 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-0.00629 1.17428 0.81401 0.75551 0.36887 0.91921 0.85421 0.82746 0.03473 0.02159 0.02292 1.17431 0.81414 0.74872 0.53063 0.88628 0.87181 0.87989 0.16915 0.06447 0.17952 1.17439 0.81405 0.75747 0.55772 0.85460 0.85837 0.89829 0.16342 0.09862 0.15890 1.17445 0.81407 0.75843 0.54959 0.83920 0.88052 0.87229 0.08017 0.13600 0.12690 1.17436 0.81420 0.75028 0.53359 0.86681 0.89198 0.86302 0.15340 0.14631 0.04259 0.51578 0.26518 0.51198 0.29211 0.51406 0.27240 0.51099 0.27035 0.51202 0.30078 0.51600 0.27182 0.50734 0.24485 0.51376 0.26272 0.51013 0.26019 0.51524 0.29441 0.50821 0.29680 0.51501 0.25084 0.51547 0.26460 0.51355 0.28928 0.51588 0.28052 0.46915 0.17922 0.51659 0.22699 0.50364 0.24122 0.50367 0.22501 0.50699 0.20973 0.51537 0.25475 0.51442 0.24846 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 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.224452 -0.287520 -0.106983 -0.398003 -0.572714 0.019632 -0.326030 -0.490645 -0.341421 -0.355277 -0.410193 -0.641174 -0.359280 0.337252 0.207223 -0.318915 -0.335833 -0.231608 -0.236533 0.219041 0.195913 0.213540 0.218655 0.187202 0.212182 0.247811 0.223516 0.229674 0.190346 0.194986 0.234149 0.219923 0.197169 0.203593 0.351632 0.256420 0.255141 0.271313 0.283277 0.229875 0.237114 0.00000 -1.31292499e+00 5.31966080e-01 -2.19835233e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3371 1.3521 -5.5877 6.6473 -117.5489 -111.7567 -120.6505 15.1449 -3.7394 0.1873 -0.8969 4.8953 -3.9984 15.1449 -3.7394 0.1873 14.3744 24.7833 -18.8918 25.0607 28.8981 -48.2734 -10.2792 14.2541 -38.2876 32.0705 -5778.9232 -1987.9919 -1138.8745 116.9386 -139.0871 24.4170 -64.3638 -256.1515 42.1790 -1291.7522 -1280.1930 -554.2176 -40.2771 -12.9773 60.9120 0 -876.8007926 6.995E-9 2.884E-5 -0.6668285,3.6395671,-2.9727386,11.2598711,-2.7801297,0.1392524 C01 [X(C13H22N4O2)] -1.312925 0.5319661 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-0.000005654 -0.000007729 0.000010295 0.000008893 0.000005406 -0.000015133 0.000001671 0.000000348 0.000000831 -0.000003826 0.000002426 -0.000000644 -0.000002648 -0.000007750 0.000005174 -0.000018257 -0.000002553 0.000023575 -0.000021341 0.000025221 0.000016741 0.000000179 0.000002011 -0.000016732 0.000012263 -0.000010002 0.000016974 -0.000002624 -0.000003975 -0.000003897 0.000034893 0.000002484 0.000005483 -0.000001731 -0.000021090 0.000019592 -0.000012441 -0.000033983 0.000007356 -0.000002435 -0.000000451 0.000003696 -0.000005216 -0.000005042 -0.000007899 244.16469999999987 AuxInfo=1/0/N:12,18,19,11,8,16,17,13,10,9,7,14,15,5,4,3,6,1,2/E:(18,19)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,18.1,19.1/rA:41O1O1NNNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s7;s3;s4s8;s9;s3;s5s11;s4;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s4;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000106432 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:12,18,19,11,8,16,17,13,10,9,7,14,15,5,4,3,6,1,2/E:(18,19)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,18.1,19.1/rA:41O1O1NNNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s7;s3;s4s8;s9;s3;s5s11;s4;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s4;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26429.inp" -scrdir="/scratch/" chk=000106432-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 000106432 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000212 0.000055 0.078724 0.026698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.4492389128 234 544 234 72 72 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 41 41 41 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 0 244.16469999999987 AuxInfo=1/0/N:12,18,19,11,8,16,17,13,10,9,7,14,15,5,4,3,6,1,2/E:(18,19)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,18.1,19.1/rA:41O1O1NNNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s7;s3;s4s8;s9;s3;s5s11;s4;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s4;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279170 0.000000 7.201935 5.338789 0.000000 4.247754 2.619825 3.761357 0.000000 8.767034 7.881841 4.468200 6.379179 0.000000 1.293786 1.320158 6.034463 2.955901 7.890622 0.000000 6.460143 4.363546 1.484321 3.101500 5.793134 5.281683 0.000000 6.377426 4.277750 2.522378 2.472872 6.524719 5.114846 1.548466 0.000000 7.250332 5.605228 1.489232 4.540497 3.869967 6.232887 2.474570 3.815584 0.000000 5.716866 3.960869 3.046034 1.470135 6.058084 4.424086 2.572220 1.540370 4.206077 0.000000 8.072049 6.702418 2.545644 5.445270 2.478574 7.104875 3.852130 4.979360 1.543048 5.059896 0.000000 8.614993 6.679363 1.477522 4.915793 4.892408 7.414934 2.461799 3.147807 2.466857 3.872508 3.085472 0.000000 7.653964 6.550104 3.083553 5.029954 1.480279 6.689811 4.340137 5.101881 2.580564 4.713094 1.541833 3.760833 0.000000 3.702885 2.858163 4.739965 1.370378 6.414105 2.536041 4.333252 3.789094 5.319890 2.516222 5.959954 5.934476 5.235989 0.000000 2.374571 2.389408 5.786431 2.474363 7.182971 1.451763 5.280395 4.926425 6.112702 3.851786 6.766806 7.102753 6.073855 1.449904 0.000000 4.829463 4.289756 5.189773 2.444358 6.116585 3.810137 5.108845 4.453251 5.834611 2.946472 6.166692 6.202925 5.150616 1.438660 2.455481 0.000000 2.739069 3.654104 6.940780 3.765223 7.619651 2.449308 6.594999 6.234572 7.173993 5.018367 7.613255 8.240235 6.717369 2.502179 1.421868 2.828295 0.000000 4.996821 5.076542 6.433496 3.722848 6.620875 4.266217 6.436075 5.847038 6.919957 4.344296 7.071747 7.462784 5.887301 2.474583 2.816011 1.397825 2.434174 0.000000 4.137259 4.835282 7.228948 4.256289 7.370742 3.745879 7.097132 6.629101 7.539021 5.226306 7.758963 8.407905 6.643721 2.885986 2.450061 2.458821 1.398271 1.425285 0.000000 5.527556 3.482000 2.104206 2.775586 5.839325 4.420192 1.106295 2.176820 2.527660 2.811245 3.946385 3.381705 4.368904 3.899637 4.599142 4.886618 5.925695 6.127019 6.586523 0.000000 7.149385 4.963664 2.167529 4.055091 6.567497 6.030887 1.119460 2.184119 2.940595 3.524467 4.396669 2.666591 5.161216 5.342356 6.208053 6.183982 7.564571 7.521366 8.145229 1.784016 0.000000 7.440836 5.360075 2.799441 3.404553 6.778195 6.168267 2.190178 1.105844 4.248501 2.159097 5.281321 2.871794 5.441670 4.636787 5.878530 5.065034 7.128807 6.456374 7.384457 3.095754 2.539563 0.000000 6.131577 3.942125 3.463074 2.676131 7.540462 4.926030 2.178447 1.108547 4.618685 2.186744 5.909757 4.089824 6.092138 4.023560 4.969794 4.893940 6.336699 6.254432 6.889170 2.518415 2.459067 1.772109 0.000000 7.884267 6.153922 2.163540 5.366417 4.654195 6.920402 2.850396 4.340272 1.121323 5.024648 2.180178 2.731181 3.531588 6.253211 6.976619 6.874508 8.094825 7.986829 8.555286 2.941057 2.885015 4.698445 5.009487 0.000000 6.266890 4.750577 2.102361 4.070037 4.147207 5.327276 2.581082 3.886356 1.107077 4.105215 2.163782 3.395188 2.817832 4.735588 5.322694 5.414899 6.371593 6.428345 6.868286 2.148363 3.172407 4.570322 4.547582 1.789599 0.000000 6.198350 4.613364 2.600176 2.123683 5.033291 4.934118 2.715760 2.155581 3.693147 1.108857 4.265812 3.390148 3.752499 2.813918 4.192556 2.873760 5.206131 4.203166 5.222651 3.030765 3.763196 2.543702 3.081095 4.639691 3.722557 0.000000 6.203470 4.583034 3.983655 2.123861 6.800235 4.937228 3.521911 2.187635 5.237779 1.110346 6.005300 4.559032 5.549151 2.874276 4.233845 2.994106 5.270920 4.324471 5.319408 3.859993 4.352080 2.414454 2.594019 6.045172 5.201679 1.798776 0.000000 8.286520 7.082140 3.473626 6.165756 2.671833 7.445910 4.623672 5.873271 2.165023 5.966751 1.106704 4.064618 2.160720 6.594657 7.219012 6.871845 7.995637 7.669803 8.209696 4.531394 5.076731 6.261933 6.726021 2.464846 2.472623 5.223173 6.959308 0.000000 9.092698 7.616882 2.865161 6.170842 2.726564 8.075745 4.286011 5.348312 2.195401 5.555723 1.109782 2.834850 2.181044 6.767162 7.692290 6.871847 8.555868 7.814554 8.620358 4.620177 4.684789 5.429993 6.326573 2.522105 3.093415 4.721043 6.408256 1.770953 0.000000 9.181275 7.158780 2.171066 5.680722 5.605109 8.020914 2.825004 3.718279 2.782556 4.720343 3.532501 1.119861 4.533523 6.788647 7.874897 7.192015 9.075349 8.471887 9.349371 3.714214 2.574132 3.424350 4.474497 2.572712 3.744055 4.386656 5.423156 4.328862 3.173112 0.000000 9.206732 7.416215 2.127988 5.537174 4.193517 8.023429 3.413264 4.052828 2.724198 4.490129 2.739062 1.103028 3.313139 6.387320 7.576652 6.453615 8.594540 7.610597 8.620436 4.215096 3.726708 3.751854 5.067925 3.075789 3.743518 3.775235 5.126984 3.740520 2.187569 1.798815 0.000000 8.782128 6.790357 2.129528 4.801824 5.600699 7.529137 2.676352 2.789664 3.423452 3.541704 4.061639 1.103602 4.476228 5.867648 7.142614 6.055116 8.291562 7.360785 8.397337 3.731505 2.882662 2.166148 3.710708 3.754909 4.219787 3.188037 3.995560 5.091843 3.816850 1.798663 1.777728 0.000000 7.620892 6.385528 2.719496 4.489255 2.191028 6.546774 3.960504 4.433772 2.803230 3.937952 2.174422 3.270224 1.115432 4.756558 5.802687 4.532239 6.497468 5.386011 6.327232 4.179698 4.858348 4.654818 5.483603 3.832480 3.154201 2.889958 4.657337 3.080143 2.548725 4.227938 2.845491 3.759295 0.000000 6.704762 5.806323 3.395467 4.564280 2.104726 5.824570 4.373488 5.116221 2.800413 4.575240 2.167368 4.403524 1.107437 4.594215 5.239388 4.618229 5.816244 5.253675 5.831400 4.135578 5.275559 5.657924 6.001646 3.799686 2.583319 3.730085 5.465195 2.493224 3.087590 5.165922 4.172908 5.081761 1.782446 0.000000 3.781863 1.789398 3.956228 1.033475 6.911475 2.521448 2.998988 2.600471 4.596723 2.187358 5.699586 5.182601 5.507994 2.030415 2.596619 3.342801 4.010308 4.503713 4.785580 2.428029 3.780942 3.660548 2.473586 5.267162 4.001950 2.935604 2.883916 6.317337 6.474956 5.782069 5.926362 5.150746 5.109438 4.983846 0.000000 5.813350 4.975079 4.810885 2.677266 5.810647 4.708464 4.880213 4.109459 5.633725 2.582784 5.892937 5.615580 4.867941 2.185215 3.449797 1.092769 3.920981 2.160149 3.445617 4.896326 5.948009 4.510490 4.703058 6.683070 5.421034 2.308317 2.457895 6.721382 6.449064 6.659581 5.797475 5.355906 4.063064 4.565621 3.696824 0.000000 9.672536 8.655244 4.701372 7.002182 1.026010 8.741249 6.127534 6.844813 4.205041 6.491063 2.741175 4.811263 2.111526 7.142771 8.020669 6.791661 8.505447 7.355624 8.210109 6.334563 6.813232 6.943001 7.903907 4.868892 4.707191 5.435324 7.173091 3.014171 2.556200 5.467306 3.938750 5.498100 2.560562 2.993109 7.559917 6.350536 0.000000 8.719475 8.050338 5.147054 6.513370 1.024934 7.894553 6.391100 6.961661 4.670806 6.280189 3.398683 5.645628 2.118663 6.339545 7.053304 5.862807 7.308316 6.168670 6.907180 6.382394 7.258684 7.245028 7.966194 5.542423 4.809423 5.241094 6.934180 3.586899 3.715832 6.451360 4.969403 6.242087 2.598498 2.405072 7.128974 5.595816 1.695531 0.000000 2.340876 3.922482 7.767949 4.628830 8.382319 2.605786 7.356173 7.083411 7.883148 5.969214 8.348250 9.121670 7.513963 3.472533 2.157711 3.920897 1.093173 3.441471 2.181962 6.584668 8.268308 8.030377 7.093103 8.743203 6.993651 6.205013 6.257961 8.625502 9.341188 9.901788 9.502814 9.224722 7.400059 6.543957 4.689199 5.013658 9.310862 8.066968 0.000000 6.065020 6.153102 6.980572 4.598361 6.714751 5.362013 7.138249 6.504562 7.499644 4.971040 7.477800 7.873245 6.169459 3.459636 3.911931 2.156072 3.426066 1.095922 2.186213 6.941563 8.236867 6.979620 6.999381 8.598463 7.116855 4.687067 4.823813 8.105923 8.128074 8.934271 7.897827 7.724278 5.609163 5.651096 5.461489 2.475182 7.375131 6.146200 4.351956 0.000000 4.777396 5.791601 8.239205 5.349946 7.977710 4.616162 8.166569 7.713317 8.485489 6.292607 8.596182 9.405038 7.403089 3.979682 3.443140 3.447263 2.167339 2.193574 1.093722 7.643792 9.221053 8.447992 7.978728 9.511718 7.805087 6.239716 6.340865 8.989595 9.457422 10.363237 9.556109 9.407302 7.137764 6.575474 5.864052 4.344671 8.827283 7.407593 2.527114 2.523734 0.000000 C13H22N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:12,18,19,11,8,16,17,13,10,9,7,14,15,5,4,3,6,1,2/E:(18,19)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,18.1,19.1/rA:41O1O1NNNNCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3;s7;s3;s4s8;s9;s3;s5s11;s4;s6s14;s14;s15;s16;s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s4;s16;s5;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4559515 0.1966916 0.1714192 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= 12561 NPrTT= 63300 LenC2= 11104 LenP2D= 34952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.92D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -876.306487520726 -876.404723987512 -0.098236466787 -876.520421893163 -0.115697905651 -874.531260698350 1.989161194813 -876.688409168415 -2.157148470065 -876.639317812263 0.049091356153 -876.678020874483 -0.038703062221 -876.766883972239 -0.088863097756 -876.791779669859 -0.024895697619 -876.799579330654 -0.007799660795 -876.800620371715 -0.001041041061 -876.800711301321 -0.000090929606 -876.800721080561 -0.000009779240 -876.800725293281 -0.000004212719 -876.800725469151 -0.000000175870 -876.800725668800 -0.000000199649 -876.800725342298 0.000000326502 -876.800726256750 -0.000000914452 -876.800726274046 -0.000000017296 -876.800726275197 -0.000000001151 -876.800726275321 -0.000000000124 -876.800726275322 0.000000000000 -876.800726275 22 8.725183259471e+02 -4.952347416586e+03 1.748579125451e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502068. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 5.59D+02 1.48D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 5.34D+02 6.30D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.13D+00 8.63D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 7.14D-04 3.29D-03. 64 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.02D-07 3.07D-05. 6 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 7.17D-12 4.58D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.76D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.822 -26.400 192.471 31.395 21.268 163.475 393.666 -66.792 372.124 131.626 75.038 359.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3454.900S 2017-07-31T13:57:05.000+02:00 -18.78307 -18.78117 -14.19354 -14.02906 -13.99408 -13.96638 -9.97953 -9.96402 -9.94082 -9.92828 -9.92640 -9.92464 -9.92025 -9.91996 -9.91596 -9.91569 -9.91166 -9.91128 -9.88928 -1.08624 -0.93077 -0.87817 -0.84079 -0.79501 -0.79052 -0.73591 -0.72260 -0.68872 -0.67582 -0.64441 -0.62806 -0.61377 -0.57826 -0.55710 -0.54981 -0.52585 -0.50804 -0.49137 -0.47550 -0.45641 -0.45158 -0.44585 -0.43642 -0.43383 -0.42688 -0.42417 -0.41246 -0.40638 -0.39922 -0.39131 -0.38162 -0.37768 -0.36835 -0.35557 -0.34607 -0.34153 -0.33201 -0.32941 -0.32417 -0.31975 -0.30900 -0.30386 -0.29470 -0.28584 -0.27957 -0.25259 -0.24653 -0.24439 -0.22464 -0.19345 -0.17605 -0.16070 -0.12158 -0.04132 -0.03291 0.06039 0.06487 0.06638 0.07336 0.08246 0.08965 0.09229 0.09923 0.10224 0.11133 0.11285 0.11750 0.11987 0.12685 0.12959 0.13322 0.14119 0.14255 0.15148 0.15723 0.16318 0.16620 0.17121 0.17796 0.18178 0.18223 0.18477 0.19217 0.19662 0.20778 0.21351 0.21898 0.22933 0.23459 0.23991 0.24722 0.25440 0.25857 0.25950 0.26085 0.27504 0.27859 0.28696 0.29924 0.30840 0.31394 0.32109 0.32773 0.33363 0.33680 0.34436 0.34963 0.35496 0.35624 0.36349 0.37015 0.37499 0.38049 0.38402 0.38806 0.39258 0.39859 0.40813 0.41525 0.41702 0.43506 0.44472 0.44783 0.45904 0.46673 0.47660 0.48135 0.49928 0.51004 0.51489 0.52965 0.53428 0.55445 0.56600 0.57494 0.59075 0.59995 0.60581 0.61234 0.62438 0.66106 0.66954 0.68436 0.70160 0.71005 0.73343 0.74932 0.76066 0.77634 0.81756 0.83352 0.84254 0.86760 0.87255 0.89572 0.90948 0.92155 0.93365 0.94110 0.94544 0.95616 0.96218 0.97463 0.98280 0.98650 0.99782 1.00535 1.02283 1.03945 1.05513 1.06601 1.09017 1.09290 1.11549 1.13754 1.13912 1.15027 1.15118 1.17835 1.19964 1.21472 1.25486 1.27051 1.29763 1.30131 1.32970 1.35228 1.39439 1.40081 1.44910 1.46993 1.52430 1.54513 1.59467 1.74995 22.25799 22.48581 22.53546 22.53972 22.54892 22.56620 22.61315 22.62395 22.64756 22.65499 22.66102 22.66961 22.75422 31.36530 31.47432 31.52680 31.53868 41.46985 41.56658 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 O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.224463 -0.287517 -0.106822 -0.397956 -0.572710 0.019591 -0.325988 -0.490526 -0.341370 -0.355522 -0.410310 -0.641165 -0.359194 0.337369 0.207373 -0.319126 -0.335807 -0.231611 -0.236612 0.219010 0.195842 0.213512 0.218637 0.187180 0.212172 0.247865 0.223531 0.229683 0.190359 0.194966 0.234144 0.219886 0.197146 0.203581 0.351637 0.256464 0.255135 0.271310 0.283275 0.229872 0.237156 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 O O N N N N C C C C C C C C C C C C C -0.224463 -0.287517 -0.106822 -0.046319 -0.046265 0.019591 0.088864 -0.058378 0.057982 0.115874 0.009732 0.007831 0.041533 0.337369 0.207373 -0.062662 -0.052532 -0.001738 0.000545 0.00000 1.50992462e+00 6.44036287e-01 2.03601354e+00 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