Gaussian 09 GINC-KIMIK2072 CBGUSER 000125426 EM64L-G09RevD.01 18-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 272.12689999999986 0 1 AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,8,4,5,3,2,6,7,1/CRV:2.3,4.3,7.3,11.3,15.1,19.1/rA:38OOOOO1OO1NNCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s8s10;s2s10;s9s11;s3s12;s13;s1s15;s4s14;s5s8;s6s7s16;s18;s10;s11;s12;s13;s14;s15;s8;s9;s9;s17;s17;s2;s3;s20;s20;s20;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7222.inp" -scrdir="/scratch/" chk=000125426.chk nprocshared=4 mem=3GB #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 000125426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20 10 16 12 32 14 33 17 37 18 19 38 19 11 18 27 13 28 29 11 12 21 13 22 14 23 15 24 17 25 16 26 19 30 31 20 34 35 36 1.4389 1.3762 1.4253 0.972 1.4323 0.9727 1.4252 0.9724 1.2281 1.3498 0.9812 1.2185 1.4511 1.382 1.016 1.4639 1.019 1.019 1.5418 1.5255 1.0986 1.5465 1.0972 1.5341 1.0963 1.5047 1.0976 1.527 1.096 1.3424 1.087 1.4636 1.0925 1.0944 1.5053 1.0935 1.0935 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 14 17 19 11 11 18 13 13 28 1 1 1 11 11 12 8 8 8 10 10 13 2 2 2 10 10 14 9 9 9 11 11 15 3 3 3 12 12 17 13 13 16 1 1 15 4 4 4 14 14 30 5 5 8 6 6 7 18 18 18 34 34 35 1 2 3 4 6 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 32 33 37 38 18 27 27 28 29 29 11 12 21 12 21 21 10 13 22 13 22 22 10 14 23 14 23 23 11 15 24 15 24 24 12 17 25 17 25 25 16 26 26 15 19 19 14 30 31 30 31 31 8 20 20 7 16 16 34 35 36 35 36 36 114.804 108.5014 107.4517 107.0262 112.0736 123.011 117.9129 119.0734 110.1502 110.0111 106.9746 111.8659 107.7229 107.7171 113.3729 106.9624 109.0353 111.5445 111.9172 108.1647 108.2793 109.3437 107.4886 107.8443 110.534 106.9605 112.831 110.7588 107.7656 111.4039 112.0542 107.2227 110.471 108.5261 106.9456 108.1674 107.1501 106.2252 114.2652 110.5821 110.0605 121.6786 117.1333 121.1852 125.251 116.9567 117.7922 108.7506 107.6544 107.0739 112.0476 111.477 109.6343 126.0511 121.847 112.0935 125.7839 109.6535 124.5626 109.7011 109.5108 110.2206 109.1988 108.6873 109.5019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 32 32 32 33 33 33 37 37 37 38 38 18 18 18 27 27 27 11 11 27 27 28 28 28 29 29 29 1 1 1 12 12 12 21 21 21 1 1 1 11 11 11 21 21 21 8 8 8 10 10 10 22 22 22 2 2 2 10 10 10 23 23 23 9 9 11 11 24 24 3 3 3 12 12 12 25 25 25 13 13 26 26 1 1 15 15 5 5 5 8 8 8 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 10 10 10 16 16 12 12 12 14 14 14 17 17 17 19 19 11 11 11 11 11 11 18 18 18 18 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 20 11 12 21 15 19 10 14 23 12 17 25 14 30 31 7 16 10 13 22 10 13 22 5 20 5 20 11 15 24 11 15 24 8 13 22 8 13 22 8 13 22 2 14 23 2 14 23 2 14 23 9 15 24 9 15 24 9 15 24 3 17 25 3 17 25 3 17 25 16 26 16 26 16 26 4 30 31 4 30 31 4 30 31 1 19 1 19 6 7 6 7 34 35 36 34 35 36 -44.8414 -170.0823 72.4307 13.2997 -166.8218 53.2868 -70.483 172.4602 -178.928 57.4359 -60.1881 179.7752 -58.6206 59.1953 0.0068 179.9859 -119.3925 119.1188 0.8943 60.0005 -61.4881 -179.7126 -0.0164 178.9363 -179.4027 -0.4501 178.7398 54.4004 -62.653 61.0555 -63.2839 179.6627 -62.8055 60.7705 177.6027 59.252 -177.172 -60.3398 179.4697 -56.9543 59.8779 179.9276 -57.7054 63.2 55.5906 177.9575 -61.1371 -63.4427 58.9243 179.8296 -46.1244 79.1021 -163.9481 -169.4756 -44.2492 72.7006 72.5019 -162.2717 -45.3219 -62.9232 56.3089 -178.8582 176.2312 -64.5367 60.2962 53.6354 172.8674 -62.2997 140.6086 -40.0026 15.7517 -164.8595 -102.1719 77.2169 -61.5236 179.5935 56.3005 178.6724 59.7894 -63.5035 53.5632 -65.3197 171.3873 1.6332 -178.2444 -177.731 2.3914 0.1261 -179.8945 -179.986 -0.0066 -10.6764 109.1549 -130.3177 170.3204 -69.8483 50.6791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10922 LenP2D= 34928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.09D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00198 0.00204 0.00457 0.00506 0.00532 0.00826 0.00911 0.01086 0.01155 0.01265 0.01358 0.01409 0.01491 0.01863 0.01927 0.02323 0.02349 0.02368 0.03484 0.03658 0.04071 0.04256 0.04363 0.04556 0.04854 0.05184 0.05564 0.05672 0.05809 0.05928 0.05967 0.06322 0.06534 0.06609 0.06911 0.07417 0.07836 0.08086 0.08271 0.11305 0.11615 0.13220 0.13896 0.14782 0.15597 0.15857 0.15947 0.15985 0.16023 0.16034 0.16153 0.16364 0.16529 0.16957 0.17290 0.18395 0.18844 0.19271 0.19590 0.20070 0.21343 0.22276 0.23114 0.24316 0.24892 0.25005 0.25247 0.25775 0.26567 0.27256 0.27629 0.30776 0.31034 0.31950 0.33023 0.33769 0.33862 0.33981 0.34065 0.34159 0.34232 0.34296 0.34400 0.34543 0.34572 0.34991 0.35330 0.36086 0.36392 0.38180 0.38625 0.41813 0.43082 0.43843 0.44504 0.44549 0.45007 0.46090 0.48543 0.51183 0.52707 0.53129 0.53214 0.54232 0.55238 0.87136 0.93783 RFO step: Lambda=-8.47730090D-09. 1 2 0.00066403 0.00000033 0.00000029 0.00000001 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 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 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 2.83200 2.66264 2.77095 1.88194 2.78947 1.88205 2.79776 1.86593 2.38829 2.64268 1.88218 2.37295 2.77902 2.63999 1.93346 2.77094 1.93170 1.93359 2.92101 2.89418 2.09559 2.94967 2.08507 2.91810 2.09700 2.89704 2.09507 2.90410 2.09003 2.58478 2.06985 2.81242 2.08981 2.09553 2.88650 2.08511 2.08595 2.08610 1.97082 1.83470 1.84835 1.92766 1.89079 2.13979 2.05394 2.07679 2.02284 1.99670 1.99264 1.90903 1.87173 1.87912 1.99228 1.90376 1.90463 1.92411 1.95487 1.86190 1.88383 1.92221 1.91726 1.82543 1.91786 1.92253 2.01077 1.92067 1.86659 1.92694 1.97914 1.87530 1.90770 1.86793 1.90321 1.80649 1.90538 1.92370 1.99666 1.92085 1.90826 2.15162 2.07398 2.05591 2.15384 2.00878 2.12056 1.81883 1.93666 1.92889 1.91735 1.92495 1.93412 2.13978 2.13677 2.00663 2.13475 1.96831 2.18008 1.90216 1.90174 1.98595 1.86886 1.90150 1.90013 -0.89806 -3.06718 1.16844 0.26963 -2.86730 3.00088 0.83309 -1.21902 2.80414 0.67086 -1.42538 3.07718 -1.14339 1.00943 0.01310 -3.13839 -2.14698 2.03828 -0.06008 0.82238 -1.27554 2.90928 -0.05856 3.08321 -3.02576 0.11601 -2.95710 1.17860 -0.92585 0.95134 -1.19615 2.98259 -0.97062 1.16958 -3.02056 1.12616 -3.01682 -0.92378 -3.02170 -0.88150 1.21154 -2.80883 -0.70169 1.40980 1.35682 -2.81923 -0.70774 -0.77804 1.32910 -2.84259 -0.85020 1.33836 -2.88603 -2.97144 -0.78288 1.27591 1.21559 -2.87903 -0.82024 -0.93798 1.13322 -2.99363 -2.99391 -0.92271 1.23362 1.14862 -3.06337 -0.90703 2.34831 -0.72980 0.19026 -2.88784 -1.84629 1.35879 -0.82049 -2.89631 1.24995 -2.83487 1.37250 -0.76443 1.28523 -0.79059 -2.92751 0.09352 -3.05303 -3.11094 0.02570 0.10459 -3.04721 -3.03243 0.09896 -0.97724 1.05650 -3.10300 2.16417 -2.08527 0.03842 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00023 0.00013 0.00022 0.00025 0.00015 0.00024 0.00008 0.00000 -0.00003 0.00010 0.00002 -0.00001 0.00015 0.00006 0.00003 -0.00031 -0.00019 -0.00025 -0.00012 -0.00033 -0.00021 -0.00018 -0.00015 -0.00015 -0.00014 -0.00011 -0.00010 -0.00009 -0.00006 -0.00006 0.00024 0.00024 0.00012 0.00011 0.00006 0.00011 0.00007 0.00012 -0.00151 -0.00153 -0.00149 -0.00161 -0.00163 -0.00159 2.83194 2.66264 2.77087 1.88192 2.78947 1.88208 2.79778 1.86593 2.38827 2.64267 1.88217 2.37293 2.77897 2.63999 1.93346 2.77093 1.93168 1.93357 2.92101 2.89415 2.09561 2.94972 2.08506 2.91815 2.09701 2.89704 2.09506 2.90413 2.09001 2.58479 2.06985 2.81244 2.08983 2.09551 2.88653 2.08513 2.08592 2.08611 1.97081 1.83463 1.84836 1.92765 1.89081 2.13981 2.05394 2.07676 2.02292 1.99678 1.99274 1.90904 1.87164 1.87912 1.99235 1.90371 1.90469 1.92415 1.95486 1.86190 1.88380 1.92221 1.91725 1.82548 1.91781 1.92262 2.01070 1.92068 1.86657 1.92693 1.97907 1.87529 1.90770 1.86797 1.90327 1.80654 1.90534 1.92378 1.99654 1.92085 1.90830 2.15163 2.07394 2.05594 2.15382 2.00880 2.12056 1.81883 1.93662 1.92896 1.91738 1.92485 1.93415 2.13980 2.13676 2.00663 2.13478 1.96829 2.18007 1.90218 1.90171 1.98596 1.86884 1.90146 1.90017 -0.89813 -3.06729 1.16831 0.26955 -2.86737 3.00086 0.83316 -1.21895 2.80403 0.67088 -1.42543 3.07624 -1.14431 1.00857 0.01309 -3.13835 -2.14687 2.03840 -0.05995 0.82240 -1.27552 2.90932 -0.05866 3.08320 -3.02577 0.11609 -2.95681 1.17895 -0.92553 0.95128 -1.19615 2.98257 -0.97058 1.16962 -3.02056 1.12613 -3.01685 -0.92385 -3.02164 -0.88144 1.21157 -2.80934 -0.70227 1.40915 1.35631 -2.81980 -0.70838 -0.77857 1.32850 -2.84326 -0.84994 1.33852 -2.88578 -2.97121 -0.78275 1.27613 1.21584 -2.87888 -0.82000 -0.93790 1.13321 -2.99366 -2.99381 -0.92270 1.23361 1.14877 -3.06331 -0.90700 2.34799 -0.72999 0.19002 -2.88796 -1.84662 1.35858 -0.82067 -2.89646 1.24981 -2.83501 1.37239 -0.76454 1.28514 -0.79065 -2.92757 0.09377 -3.05279 -3.11082 0.02580 0.10465 -3.04709 -3.03237 0.09908 -0.97876 1.05497 -3.10449 2.16257 -2.08689 0.03683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003506 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615766e-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 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 20 20 20 10 16 12 32 14 33 17 37 18 19 38 19 11 18 27 13 28 29 11 12 21 13 22 14 23 15 24 17 25 16 26 19 30 31 20 34 35 36 1.4986 1.409 1.4663 0.9959 1.4761 0.9959 1.4805 0.9874 1.2638 1.3984 0.996 1.2557 1.4706 1.397 1.0231 1.4663 1.0222 1.0232 1.5457 1.5315 1.1089 1.5609 1.1034 1.5442 1.1097 1.533 1.1087 1.5368 1.106 1.3678 1.0953 1.4883 1.1059 1.1089 1.5275 1.1034 1.1038 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 14 17 19 11 11 18 13 13 28 1 1 1 11 11 12 8 8 8 10 10 13 2 2 2 10 10 14 9 9 9 11 11 15 3 3 3 12 12 17 13 13 16 1 1 15 4 4 4 14 14 30 5 5 8 6 6 7 18 18 18 34 34 35 1 2 3 4 6 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 32 33 37 38 18 27 27 28 29 29 11 12 21 12 21 21 10 13 22 13 22 22 10 14 23 14 23 23 11 15 24 15 24 24 12 17 25 17 25 25 16 26 26 15 19 19 14 30 31 30 31 31 8 20 20 7 16 16 34 35 36 35 36 36 112.9198 105.1204 105.9025 110.4467 108.3341 122.6011 117.6821 118.9912 115.9002 114.4027 114.1697 109.3791 107.2425 107.6656 114.1493 109.0776 109.127 110.2434 112.0055 106.679 107.9354 110.1345 109.8512 104.5893 109.8852 110.153 115.2087 110.0462 106.9479 110.4056 113.3966 107.4467 109.303 107.0242 109.0459 103.5045 109.1702 110.22 114.4001 110.0566 109.335 123.2788 118.8305 117.7951 123.4058 115.0946 121.499 104.2111 110.9622 110.5174 109.8558 110.2913 110.8171 122.6005 122.4279 114.9715 122.3122 112.7759 124.9092 108.9855 108.9616 113.7864 107.0776 108.9478 108.8693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 32 32 32 33 33 33 37 37 37 38 38 18 18 18 27 27 27 11 11 27 27 28 28 28 29 29 29 1 1 1 12 12 12 21 21 21 1 1 1 11 11 11 21 21 21 8 8 8 10 10 10 22 22 22 2 2 2 10 10 10 23 23 23 9 9 11 11 24 24 3 3 3 12 12 12 25 25 25 13 13 26 26 1 1 15 15 5 5 5 8 8 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 10 10 10 16 16 12 12 12 14 14 14 17 17 17 19 19 11 11 11 11 11 11 18 18 18 18 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 20 11 12 21 15 19 10 14 23 12 17 25 14 30 31 7 16 10 13 22 10 13 22 5 20 5 20 11 15 24 11 15 24 8 13 22 8 13 22 8 13 22 2 14 23 2 14 23 2 14 23 9 15 24 9 15 24 9 15 24 3 17 25 3 17 25 3 17 25 16 26 16 26 16 26 4 30 31 4 30 31 4 30 31 1 19 1 19 6 7 6 7 34 35 36 34 35 -51.4548 -175.7366 66.9468 15.4484 -164.2842 171.9375 47.7325 -69.8449 160.6654 38.4375 -81.6683 176.3093 -65.5116 57.8363 0.7505 -179.8167 -123.0129 116.7851 -3.4423 47.1188 -73.0831 166.6894 -3.355 176.655 -173.3632 6.6468 -169.4293 67.5289 -53.0472 54.5075 -68.5342 170.8897 -55.6122 67.0123 -173.0655 64.5244 -172.8511 -52.9289 -173.1304 -50.506 69.4163 -160.9341 -40.2041 80.7756 77.7398 -161.5302 -40.5505 -44.5783 76.1517 -162.8686 -48.7127 76.6826 -165.3575 -170.251 -44.8557 73.1042 69.6484 -164.9564 -46.9965 -53.7421 64.9287 -171.5225 -171.5383 -52.8675 70.6814 65.8111 -175.5181 -51.9693 134.548 -41.8144 10.9011 -165.4613 -105.7846 77.853 -47.0105 -165.9461 71.617 -162.4262 78.6383 -43.7986 73.6383 -45.2973 -167.7342 5.3586 -174.9255 -178.2437 1.4722 5.9924 -174.5921 -173.7457 5.6698 -55.992 60.5329 -177.7887 123.9981 -119.4771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.12689999999986 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2.410077 4.672360 0.000000 2.608325 3.417865 2.128544 2.727961 5.789211 3.827108 5.742792 4.299335 6.496998 2.946471 4.221697 2.186134 5.302027 1.105995 5.044498 3.955675 2.170350 5.126333 4.492910 5.653196 3.527358 4.778043 2.428199 5.729808 0.000000 3.412635 6.108110 7.500351 7.487992 5.952989 4.034600 2.602049 4.049818 2.791951 3.861576 3.531218 5.362194 2.273632 6.112629 1.095316 2.113729 6.158386 5.292987 2.673206 6.134641 3.880340 4.408834 5.720610 2.732543 6.018057 0.000000 2.522341 4.408160 5.257509 6.459103 3.232966 4.385053 4.701646 1.023142 3.337329 2.699994 2.146499 3.303836 2.925230 4.272041 3.044859 2.840715 5.280310 2.093808 3.884171 2.587807 3.712926 2.986828 2.862876 3.934736 3.992924 3.886423 0.000000 4.953535 6.278810 8.325353 9.000781 4.725234 6.485663 5.289847 3.860845 1.022210 4.620789 3.415800 5.955328 2.122369 7.203805 2.862616 4.177078 7.543663 4.518477 5.224669 5.524000 4.717810 3.714098 6.085847 2.415762 7.345461 2.770838 4.259767 0.000000 4.322547 5.758650 7.517972 8.535332 3.519698 6.021055 5.197861 2.513305 1.023211 4.082553 2.710432 5.207136 2.106368 6.482418 2.850867 3.813287 7.141335 3.038313 4.922667 3.855628 4.577863 3.147907 5.055162 2.977913 6.484289 3.137597 2.865094 1.717082 0.000000 2.688325 3.700372 3.403776 2.141576 6.864901 3.463349 5.139123 5.234128 6.479517 2.970921 4.500048 2.997876 5.045075 2.176958 4.576821 3.588903 1.105877 6.358108 3.999355 7.248019 2.735137 5.064530 3.912046 5.083460 2.415743 5.396795 5.066743 7.102020 6.798560 0.000000 3.712430 2.663200 2.810740 2.138324 6.603105 5.196840 6.655142 5.539945 6.778478 3.185279 4.606606 2.738208 5.373811 2.184800 5.404149 4.742888 1.108907 6.422032 5.523071 7.502297 2.727929 4.771290 3.778690 5.172716 3.086270 6.323795 5.686651 7.443486 7.210907 1.823258 0.000000 4.354161 0.995880 2.162538 4.006879 4.710199 6.633958 7.928144 4.591320 6.375977 3.225339 3.994851 1.975781 5.320796 2.494692 5.967100 5.581067 3.183848 4.875007 6.751954 5.942418 3.375988 3.659429 2.400992 5.294292 3.488865 7.040665 5.061486 7.240452 6.633148 4.040014 2.816329 0.000000 4.781967 3.489448 0.995940 2.042288 6.891714 6.076693 8.032117 6.094719 8.249973 4.508882 5.789548 3.215049 7.016830 1.994111 7.066334 6.145332 2.434204 6.613143 6.784116 7.253229 4.735295 5.932488 3.566244 7.164815 2.499756 8.086637 6.084152 9.112098 8.371767 3.425208 2.857224 2.913608 0.000000 5.885677 6.409251 7.375142 9.282492 2.748890 7.678996 7.727210 3.209638 4.752540 5.625596 4.530362 5.767835 5.273003 6.920183 5.950215 6.156471 8.202361 2.155749 7.141085 1.103391 6.589529 4.624594 4.897618 6.179732 6.738887 6.559328 3.409596 5.568785 3.918433 8.242756 8.471832 6.846465 8.321419 0.000000 5.464818 5.548325 6.031863 8.156091 2.775877 7.339011 7.919467 3.181971 5.562362 5.172067 4.479140 4.863345 5.638471 5.825204 6.245659 6.120455 7.253913 2.155770 7.102719 1.103836 6.213739 4.546111 3.825043 6.491603 5.630488 7.056295 3.311549 6.515357 4.887111 7.467837 7.591979 5.771441 6.955380 1.775183 0.000000 4.648487 5.896467 6.396317 8.061665 3.366994 6.138486 6.446048 2.575639 4.739050 4.766932 4.045148 4.905043 4.863380 5.793414 5.132699 4.991805 7.074491 2.216299 5.781467 1.103916 5.829395 4.506506 4.043647 5.884164 5.391081 5.796901 2.248523 5.616318 3.918342 7.020138 7.537456 6.325470 7.263010 1.796419 1.795902 0.000000 5.051429 4.832346 3.548795 0.987408 8.640646 5.475998 7.390901 7.346307 8.807440 5.121839 6.654735 4.563283 7.372598 3.267761 7.027713 6.041686 2.046523 8.272968 6.297875 9.097317 4.834014 6.998301 5.389527 7.289825 3.636309 7.837586 7.227550 9.454287 9.139776 2.462427 2.411197 4.684484 2.902678 10.149580 9.082827 8.936732 0.000000 3.623022 7.057314 6.701000 5.745303 8.299200 0.996007 2.385815 5.997308 6.796459 5.077353 5.921142 5.799713 5.800693 5.359651 4.428190 3.256695 5.194091 7.285988 1.955493 7.605931 5.309512 6.969795 6.152906 6.333818 4.649131 4.592367 5.226193 7.174611 6.761044 4.231140 6.021704 7.587398 6.831996 8.425695 8.129515 6.839010 6.022677 0.000000 0.3318188 0.2773157 0.1818766 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= 230 230 230 230 231 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10896 LenP2D= 34765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.37D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1064.21505559790 -1064.25203365935 -0.036978061446 -1064.17407073173 0.077962927623 -1063.98776741466 0.186303317070 -1063.98788932932 -0.000121914664 -1064.30533127075 -0.317441941428 -1064.42569374080 -0.120362470047 -1064.66543657993 -0.239742839136 -1064.59453143812 0.070905141816 -1064.69091474379 -0.096383305669 -1064.69538850482 -0.004473761040 -1064.69559412479 -0.000205619967 -1064.69566727476 -0.000073149968 -1064.69567408540 -0.000006810642 -1064.69567457834 -0.000000492940 -1064.69567465407 -0.000000075725 -1064.69567467357 -0.000000019505 -1064.69567467466 -0.000000001085 -1064.69567467468 -0.000000000018 -1064.69567467468 -0.000000000002 -1064.69567467 20 1.061454613622e+03 -5.967866781658e+03 2.105861790277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43884645e-01 2.15872227e+00 -4.55362510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008868228 0.007819619 0.017950091 -0.007779433 -0.026665033 0.002127693 -0.006304885 -0.027334069 0.012287766 0.019916877 0.008604741 0.023029562 0.007815206 -0.028281513 -0.037554097 0.027340105 0.000970435 0.019944758 -0.032399846 0.044664373 -0.004991577 0.003532502 0.007256826 -0.008092288 -0.004965264 -0.003225988 -0.000658150 -0.004149089 -0.014324020 -0.008193258 -0.000749865 0.000901941 -0.005741329 0.009046796 0.010838418 0.007366734 0.002599344 0.003293242 -0.003547455 0.007290671 0.009030104 -0.001288915 -0.009507134 -0.010224559 -0.014001113 -0.006202464 0.009466376 0.000765272 -0.017991123 0.001551378 -0.009994089 -0.008153930 0.014990402 0.029619672 0.016102747 -0.032457949 -0.000576910 -0.005579451 -0.002326507 0.005833622 0.003400739 0.003154605 -0.009861970 -0.000009014 -0.006190237 0.002372811 -0.001725136 -0.002676421 0.002601482 0.002490903 -0.003820272 -0.007783002 -0.007206813 0.013876177 -0.002675912 -0.000207288 0.006429254 0.002298689 0.000578720 0.002645405 0.004985304 -0.006365200 0.004156399 -0.010076307 -0.003650159 -0.007505570 0.009450094 -0.012407487 0.005891857 -0.006531554 -0.007202814 -0.013034044 -0.003884354 0.005703810 0.000424371 -0.017601667 0.016249080 0.004599131 0.002230022 -0.000548719 -0.003516783 0.000380898 0.003289344 0.000400965 0.007693016 -0.005170039 0.005014888 0.005210964 0.013189121 0.004739000 -0.008085876 0.000860960 0.010863057 0.004991374 0.044664373 0.012085272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.73952461032 -1064.73953141780 -0.000006807488 -1064.73953142432 -0.000000006519 -1064.73953146815 -0.000000043830 -1064.73953147160 -0.000000003452 -1064.73953147427 -0.000000002664 -1064.73953147442 -0.000000000156 -1064.73953147446 -0.000000000037 -1064.73953147 8 1.059972599477e+03 -5.933039595692e+03 2.089683301117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822754 -18.813353 -18.781497 -18.776941 -18.761244 -18.758016 -18.730546 -14.032345 -13.986648 -10.052902 -10.004195 -9.989051 -9.977566 -9.961183 -9.958791 -9.956291 -9.953947 -9.952516 -9.927314 -9.905011 -1.030351 -0.990536 -0.955021 -0.947248 -0.945869 -0.935538 -0.913195 -0.856592 -0.816718 -0.747159 -0.726790 -0.698114 -0.671775 -0.646220 -0.626237 -0.593811 -0.571230 -0.545515 -0.529921 -0.510114 -0.495702 -0.485209 -0.473770 -0.466726 -0.452557 -0.441763 -0.431673 -0.422580 -0.421479 -0.419058 -0.414492 -0.408522 -0.403937 -0.395557 -0.379687 -0.374293 -0.370270 -0.354925 -0.353393 -0.346248 -0.341101 -0.332804 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2.434504 2.317595 2.372242 2.336864 2.354838 2.230934 2.400934 2.311900 2.130954 2.527829 2.707978 2.611771 2.762349 2.637175 2.698016 2.699198 2.691495 2.614968 2.762925 2.910119 2.962244 2.919725 2.961335 2.861676 2.851096 2.914373 2.886371 2.780466 2.967043 3.026155 3.022480 2.922867 3.050190 2.909867 2.785191 2.768668 2.813224 2.805509 3.011683 2.607147 2.650963 2.717850 2.838862 2.750886 2.774400 2.961410 2.856978 2.851624 2.773043 2.816830 2.823516 3.178870 3.167785 3.461080 3.417256 3.917212 3.520630 4.840280 4.617606 5.048435 5.042296 4.750420 4.921144 5.389695 57.407109 57.406633 57.417507 57.400525 57.406419 57.399193 57.387383 57.401454 57.384156 57.388875 57.382516 80.073072 80.073686 105.853444 105.851046 105.847521 105.843919 105.848835 105.844363 105.840830 1.059972599477D+03 PT12987.800S 2017-07-18T05:24:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.217830 -0.379207 -0.426240 -0.449173 -0.214817 -0.388796 -0.218721 -0.398648 -0.485834 -0.217448 -0.112986 -0.136779 -0.195149 -0.098481 -0.358912 0.160686 -0.424014 0.229793 0.098126 -0.809476 0.233820 0.316231 0.285037 0.252816 0.260030 0.278128 0.316986 0.268908 0.258232 0.203562 0.213654 0.323051 0.361656 0.266404 0.245140 0.217048 0.356265 0.386938 0.00000 -18.75802 -18.73055 -14.03235 -13.98665 -10.05290 -10.00419 -9.98905 -9.97757 -9.96118 -9.95879 -9.95629 -9.95395 -9.95252 -9.92731 -9.90501 -1.03035 -0.99054 -0.95502 -0.94725 -0.94587 -0.93554 -0.91319 -0.85659 -0.81672 -0.74716 -0.72679 -0.69811 -0.67177 -0.64622 -0.62624 -0.59381 -0.57123 -0.54552 -0.52992 -0.51011 -0.49570 -0.48521 -0.47377 -0.46673 -0.45256 -0.44176 -0.43167 -0.42258 -0.42148 -0.41906 -0.41449 -0.40852 -0.40394 -0.39556 -0.37969 -0.37429 -0.37027 -0.35492 -0.35339 -0.34625 -0.34110 -0.33280 -0.31777 -0.31105 -0.30826 -0.30346 -0.29207 -0.28630 -0.28296 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82275 -18.81335 -18.78150 -18.77694 -18.76124 -18.75802 -18.73055 -14.03235 -13.98665 -10.05290 -10.00419 -9.98905 -9.97757 -9.96118 -9.95879 -9.95629 -9.95395 -9.95252 -9.92731 -9.90501 -1.03035 -0.99054 -0.95502 -0.94725 -0.94587 -0.93554 -0.91319 -0.85659 -0.81672 -0.74716 -0.72679 -0.69811 -0.67177 -0.64622 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0.2246962 @ -0.000003703 -0.000000410 -0.000007097 0.000002027 0.000013657 0.000010807 -0.000005144 -0.000002299 -0.000007026 0.000005601 -0.000001028 0.000013242 -0.000000730 0.000004910 0.000005856 0.000000879 -0.000001057 0.000001509 0.000006027 -0.000007458 0.000000431 0.000004341 0.000008470 -0.000019531 -0.000017162 0.000007884 0.000010107 0.000006632 -0.000004450 0.000001108 -0.000005661 -0.000009347 0.000020108 -0.000010859 -0.000014318 -0.000025824 0.000024297 0.000015058 -0.000008562 0.000004132 -0.000008675 0.000023868 -0.000011303 -0.000000481 -0.000002162 0.000014365 -0.000015959 0.000009877 -0.000006199 0.000002364 -0.000030412 0.000002562 -0.000003451 -0.000002667 -0.000001437 0.000018418 -0.000002663 0.000005989 -0.000003642 0.000007095 -0.000001675 0.000004091 -0.000004121 -0.000005081 0.000001713 0.000000570 0.000002180 0.000003275 0.000007519 -0.000008186 -0.000003036 0.000002519 -0.000000772 -0.000002485 -0.000005606 0.000003760 0.000001312 -0.000005670 -0.000004689 -0.000000082 0.000002033 0.000002722 -0.000000326 0.000000082 0.000003084 -0.000000097 -0.000001195 -0.000000696 0.000002658 -0.000000064 -0.000004510 -0.000008145 0.000006852 -0.000008180 0.000002436 0.000003891 0.000011589 -0.000002995 -0.000001278 -0.000005172 0.000004650 0.000003001 -0.000004638 0.000003929 -0.000000841 -0.000000081 0.000003984 0.000002419 0.000001393 -0.000006516 -0.000006526 0.000004300 -0.000002552 -0.000001646 272.12689999999986 AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,8,4,5,3,2,6,7,1/CRV:2.3,4.3,7.3,11.3,15.1,19.1/rA:38OOOOO1OO1NNCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s8s10;s2s10;s9s11;s3s12;s13;s1s15;s4s14;s5s8;s6s7s16;s18;s10;s11;s12;s13;s14;s15;s8;s9;s9;s17;s17;s2;s3;s20;s20;s20;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000125426 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H18N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.12689999999986 0 1 AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,8,4,5,3,2,6,7,1/CRV:2.3,4.3,7.3,11.3,15.1,19.1/rA:38OOOOO1OO1NNCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s8s10;s2s10;s9s11;s3s12;s13;s1s15;s4s14;s5s8;s6s7s16;s18;s10;s11;s12;s13;s14;s15;s8;s9;s9;s17;s17;s2;s3;s20;s20;s20;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8803.inp" -scrdir="/scratch/" chk=000125426-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000276 0.000079 0.067999 0.020899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1718.6441271123 236 552 236 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12689999999986 AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,8,4,5,3,2,6,7,1/CRV:2.3,4.3,7.3,11.3,15.1,19.1/rA:38OOOOO1OO1NNCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s8s10;s2s10;s9s11;s3s12;s13;s1s15;s4s14;s5s8;s6s7s16;s18;s10;s11;s12;s13;s14;s15;s8;s9;s9;s17;s17;s2;s3;s20;s20;s20;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660742 0.000000 4.220283 2.705798 0.000000 4.451069 4.195233 2.638739 0.000000 4.954796 4.199418 5.900931 7.856847 0.000000 2.630680 6.079667 5.863621 5.112449 7.376588 0.000000 3.629034 7.162162 7.666516 7.103359 7.604764 2.325895 0.000000 2.865463 3.881648 5.197079 6.591450 2.334835 5.100200 5.332213 0.000000 4.231502 5.439551 7.428821 8.282492 3.791992 6.026883 5.164212 2.855867 0.000000 1.498628 2.372143 3.791096 4.510613 4.037123 4.085268 4.844056 2.474872 3.811598 0.000000 2.484446 3.093620 4.948166 6.026194 2.876347 4.969852 5.148234 1.470593 2.486469 1.545732 0.000000 2.439705 1.466325 2.372355 3.785211 4.083164 4.822659 6.061081 3.063745 5.061325 1.531536 2.583007 0.000000 2.988827 4.351846 6.265449 6.888658 3.944796 4.955636 4.453710 2.513810 1.466320 2.512302 1.560899 3.913450 0.000000 2.807327 2.464747 1.476125 2.381329 5.531421 4.477941 6.210594 4.323026 6.358589 2.597058 3.954874 1.544194 5.102921 0.000000 2.445068 5.045692 6.443451 6.605422 5.117438 3.680160 2.926736 3.146611 2.507110 2.776627 2.523621 4.272447 1.533045 5.084583 0.000000 1.409009 4.776466 5.615929 5.582687 5.462390 2.404585 2.435311 3.246655 3.672979 2.424020 2.829660 3.723757 2.553884 4.184420 1.367806 0.000000 3.204798 3.065148 2.455701 1.480511 6.649475 4.396810 6.120920 5.324588 6.836650 3.090951 4.617603 2.589769 5.432262 1.536782 5.237534 4.335880 0.000000 4.174682 4.326122 5.646439 7.456816 1.263828 6.404616 6.660179 1.397021 3.528886 3.599370 2.515578 3.771583 3.591694 5.092812 4.460068 4.642158 6.271081 0.000000 2.445193 6.033352 6.412978 5.935954 6.815164 1.398446 1.255710 4.516496 4.879670 3.766690 4.300166 4.877295 3.925900 4.960272 2.492598 1.488269 4.934635 5.878204 0.000000 4.981139 5.537733 6.320533 8.216194 2.449653 6.825511 7.129380 2.467097 4.604629 4.758114 3.861346 4.784552 4.816284 5.862333 5.403424 5.420258 7.179249 1.527470 6.414073 0.000000 2.117611 2.473904 4.153274 4.408904 4.775977 4.358081 4.986717 3.422779 4.071802 1.108940 2.177051 2.165259 2.651539 2.977363 2.901947 2.722064 2.928544 4.519529 3.989807 5.780778 0.000000 3.442299 2.780520 5.046187 6.377549 2.381156 6.003759 6.208908 2.076409 2.821469 2.186521 1.103369 2.791787 2.196248 4.306433 3.469253 3.887568 4.986822 2.543681 5.369928 4.052748 2.577412 0.000000 2.865007 2.121960 2.613989 4.517792 3.464339 5.197296 6.407827 2.639621 5.112040 2.177642 2.704647 1.109685 4.200168 2.148244 4.637390 4.115948 3.508578 3.055366 5.248838 3.874403 3.073887 2.878990 0.000000 3.546926 4.298645 6.466411 6.916946 4.488587 5.494761 4.994913 3.422904 2.086634 2.820804 2.163065 4.181510 1.108665 5.348445 2.165325 3.171080 5.438753 4.388668 4.496781 5.737518 2.521320 2.410077 4.672360 0.000000 2.608325 3.417866 2.128545 2.727960 5.789211 3.827108 5.742792 4.299336 6.496998 2.946471 4.221697 2.186134 5.302028 1.105996 5.044498 3.955675 2.170350 5.126333 4.492910 5.653197 3.527358 4.778043 2.428199 5.729808 0.000000 3.412635 6.108110 7.500351 7.487991 5.952989 4.034600 2.602049 4.049819 2.791951 3.861576 3.531218 5.362193 2.273632 6.112629 1.095316 2.113728 6.158386 5.292987 2.673206 6.134641 3.880340 4.408834 5.720610 2.732542 6.018057 0.000000 2.522341 4.408161 5.257509 6.459103 3.232966 4.385054 4.701647 1.023143 3.337329 2.699995 2.146499 3.303836 2.925231 4.272041 3.044860 2.840716 5.280311 2.093808 3.884172 2.587806 3.712927 2.986828 2.862876 3.934736 3.992924 3.886424 0.000000 4.953535 6.278811 8.325354 9.000781 4.725235 6.485664 5.289848 3.860845 1.022211 4.620790 3.415801 5.955329 2.122369 7.203805 2.862617 4.177078 7.543663 4.518478 5.224669 5.524000 4.717810 3.714098 6.085848 2.415763 7.345462 2.770838 4.259768 0.000000 4.322547 5.758650 7.517972 8.535331 3.519697 6.021056 5.197861 2.513304 1.023210 4.082553 2.710431 5.207135 2.106368 6.482417 2.850867 3.813286 7.141335 3.038313 4.922667 3.855628 4.577863 3.147906 5.055162 2.977913 6.484289 3.137597 2.865094 1.717083 0.000000 2.688325 3.700372 3.403776 2.141576 6.864901 3.463348 5.139124 5.234128 6.479517 2.970920 4.500049 2.997876 5.045075 2.176958 4.576821 3.588903 1.105878 6.358108 3.999355 7.248019 2.735137 5.064530 3.912046 5.083459 2.415742 5.396795 5.066743 7.102020 6.798559 0.000000 3.712431 2.663201 2.810740 2.138323 6.603105 5.196840 6.655143 5.539946 6.778478 3.185278 4.606606 2.738208 5.373811 2.184799 5.404149 4.742888 1.108906 6.422032 5.523071 7.502297 2.727929 4.771290 3.778690 5.172716 3.086270 6.323794 5.686651 7.443487 7.210906 1.823258 0.000000 4.354161 0.995879 2.162537 4.006879 4.710199 6.633958 7.928144 4.591320 6.375977 3.225339 3.994852 1.975781 5.320796 2.494691 5.967100 5.581067 3.183847 4.875008 6.751954 5.942419 3.375988 3.659430 2.400992 5.294292 3.488865 7.040665 5.061486 7.240453 6.633148 4.040014 2.816329 0.000000 4.781967 3.489448 0.995941 2.042287 6.891714 6.076694 8.032117 6.094719 8.249973 4.508882 5.789548 3.215049 7.016830 1.994111 7.066334 6.145332 2.434204 6.613143 6.784116 7.253229 4.735295 5.932489 3.566244 7.164815 2.499756 8.086636 6.084153 9.112099 8.371767 3.425207 2.857224 2.913608 0.000000 5.885676 6.409251 7.375142 9.282491 2.748890 7.678996 7.727210 3.209638 4.752540 5.625596 4.530361 5.767834 5.273004 6.920183 5.950214 6.156471 8.202361 2.155749 7.141084 1.103390 6.589529 4.624593 4.897618 6.179732 6.738887 6.559328 3.409595 5.568785 3.918433 8.242756 8.471831 6.846465 8.321418 0.000000 5.464818 5.548326 6.031863 8.156090 2.775877 7.339012 7.919468 3.181971 5.562361 5.172067 4.479140 4.863345 5.638472 5.825205 6.245659 6.120455 7.253913 2.155770 7.102720 1.103836 6.213739 4.546110 3.825043 6.491603 5.630488 7.056295 3.311549 6.515358 4.887111 7.467837 7.591979 5.771441 6.955381 1.775183 0.000000 4.648487 5.896468 6.396317 8.061664 3.366994 6.138486 6.446048 2.575638 4.739049 4.766932 4.045147 4.905043 4.863381 5.793414 5.132699 4.991805 7.074490 2.216298 5.781467 1.103916 5.829394 4.506506 4.043647 5.884164 5.391081 5.796901 2.248522 5.616319 3.918342 7.020138 7.537456 6.325470 7.263010 1.796419 1.795903 0.000000 5.051429 4.832346 3.548796 0.987409 8.640646 5.475998 7.390902 7.346308 8.807440 5.121839 6.654735 4.563283 7.372598 3.267761 7.027713 6.041686 2.046523 8.272968 6.297875 9.097318 4.834014 6.998301 5.389527 7.289825 3.636309 7.837585 7.227551 9.454287 9.139776 2.462427 2.411197 4.684484 2.902678 10.149580 9.082827 8.936732 0.000000 3.623022 7.057314 6.701000 5.745303 8.299200 0.996007 2.385815 5.997308 6.796459 5.077353 5.921142 5.799713 5.800693 5.359651 4.428190 3.256696 5.194092 7.285988 1.955493 7.605931 5.309512 6.969795 6.152906 6.333818 4.649131 4.592367 5.226194 7.174611 6.761044 4.231140 6.021704 7.587398 6.831997 8.425695 8.129516 6.839010 6.022677 0.000000 C11H18N2O7 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 0 272.12689999999986 AuxInfo=1/0/N:20,15,17,18,13,14,16,11,12,10,19,9,8,4,5,3,2,6,7,1/CRV:2.3,4.3,7.3,11.3,15.1,19.1/rA:38OOOOO1OO1NNCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s8s10;s2s10;s9s11;s3s12;s13;s1s15;s4s14;s5s8;s6s7s16;s18;s10;s11;s12;s13;s14;s15;s8;s9;s9;s17;s17;s2;s3;s20;s20;s20;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3318188 0.2773157 0.1818765 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= 12246 NPrTT= 62602 LenC2= 10896 LenP2D= 34765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.37D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1064.27924621875 -1064.30423980224 -0.024993583489 -1064.23024847639 0.073991325844 -1062.74721930892 1.483029167470 -1062.74722217843 -0.000002869502 -1061.57513650766 1.172085670768 -1061.54607364155 0.029062866108 -1054.86831689849 6.677756743062 -1064.44958321813 -9.581266319643 -1064.29744012033 0.152143097803 -1064.64005937805 -0.342619257724 -1064.72835977281 -0.088300394762 -1064.73629267254 -0.007932899731 -1064.73911060965 -0.002817937109 -1064.73948258796 -0.000371978302 -1064.73950396751 -0.000021379553 -1064.73951177981 -0.000007812303 -1064.73951437130 -0.000002591490 -1064.73951448130 -0.000000109996 -1064.73951454657 -0.000000065273 -1064.73951454915 -0.000000002580 -1064.73951454928 -0.000000000127 -1064.73951454934 -0.000000000067 -1064.73951455 23 1.059972684745e+03 -5.933039678151e+03 2.089683351745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729686. 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= 27966 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: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.69D+02 8.54D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.12D+02 2.51D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.58D-01 7.51D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.45D-04 1.34D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.96D-08 1.26D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.12D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 9.38D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.164 11.673 171.929 15.433 4.590 132.059 288.832 20.360 294.821 59.208 27.205 243.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4475S 2017-07-18T05:43:13.000+02:00 -18.82276 -18.81336 -18.78149 -18.77695 -18.76123 -18.75800 -18.73054 -14.03235 -13.98665 -10.05291 -10.00419 -9.98905 -9.97757 -9.96118 -9.95879 -9.95629 -9.95395 -9.95252 -9.92731 -9.90501 -1.03036 -0.99054 -0.95501 -0.94725 -0.94587 -0.93553 -0.91319 -0.85659 -0.81672 -0.74716 -0.72679 -0.69811 -0.67177 -0.64622 -0.62624 -0.59381 -0.57123 -0.54552 -0.52992 -0.51011 -0.49570 -0.48521 -0.47377 -0.46672 -0.45255 -0.44176 -0.43167 -0.42258 -0.42148 -0.41906 -0.41449 -0.40852 -0.40394 -0.39555 -0.37969 -0.37430 -0.37027 -0.35492 -0.35339 -0.34625 -0.34110 -0.33280 -0.31777 -0.31105 -0.30826 -0.30346 -0.29206 -0.28630 -0.28296 -0.24748 -0.24287 -0.22856 -0.22525 -0.22325 -0.21779 -0.20210 -0.18989 -0.09960 -0.02407 0.00544 0.01694 0.01877 0.03266 0.04954 0.06768 0.07297 0.07807 0.08808 0.09910 0.10702 0.11066 0.11655 0.12291 0.12757 0.13178 0.13678 0.13795 0.13924 0.14365 0.14733 0.14825 0.15773 0.16529 0.16859 0.17113 0.17770 0.18719 0.19270 0.20400 0.21335 0.23433 0.24030 0.24501 0.24949 0.25906 0.26202 0.26931 0.27662 0.27921 0.29089 0.30011 0.30733 0.33136 0.33294 0.34345 0.34992 0.35524 0.36339 0.36530 0.37674 0.38304 0.38950 0.40257 0.41329 0.41382 0.42362 0.42646 0.44176 0.44960 0.45351 0.46886 0.47797 0.48466 0.50242 0.51069 0.51246 0.51661 0.55193 0.55872 0.56978 0.58441 0.59461 0.61694 0.62471 0.62853 0.63467 0.64448 0.66045 0.66712 0.67662 0.69471 0.73122 0.73925 0.74354 0.76698 0.77285 0.77552 0.79781 0.80019 0.81696 0.82576 0.83585 0.84464 0.85210 0.86893 0.87471 0.90591 0.91958 0.92917 0.94378 0.94646 0.95463 0.96154 0.97548 0.98944 0.99122 1.00320 1.02730 1.03871 1.04161 1.06627 1.07075 1.09046 1.09702 1.10971 1.12806 1.14805 1.16042 1.17912 1.18803 1.21510 1.23140 1.26087 1.29741 1.32037 1.35289 1.42725 1.48115 1.56493 1.58290 1.63742 1.66768 1.68649 1.73041 1.76221 1.83447 22.31681 22.40373 22.46118 22.51658 22.54785 22.58952 22.60472 22.60967 22.64662 22.65258 22.69865 31.47938 31.49347 41.44953 41.46483 41.51436 41.51762 41.51975 41.55669 41.56840 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 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282077 -0.454645 -0.494819 -0.496594 -0.245146 -0.406029 -0.238127 -0.425342 -0.551651 -0.082558 -0.150309 -0.159653 -0.138910 -0.083868 -0.320134 0.207544 -0.382453 0.244652 0.080534 -0.780739 0.253861 0.332286 0.247541 0.245734 0.244009 0.265697 0.321462 0.280782 0.282881 0.239044 0.221619 0.373373 0.378586 0.256030 0.257304 0.212623 0.361411 0.386081 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 O O O O O O O N N C C C C C C C C C C C -0.282077 -0.081272 -0.116233 -0.135183 -0.245146 -0.019948 -0.238127 -0.103880 0.012012 0.171303 0.181977 0.087888 0.106823 0.160141 -0.054437 0.207544 0.078209 0.244652 0.080534 -0.054781 0.00000 8.55730066e-01 1.61957747e+00 2.39265087e-01 1.75163790e+02 1.16731645e+01 1.71929489e+02 1.54326955e+01 4.59030453e+00 1.32059467e+02 -7.4739 -3.3459 -0.0008 -0.0008 -0.0005 8.8406 20.9040 38.0713 43.2019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7611 38.0184 43.1946 48.4972 58.4298 60.2342 73.2261 83.0291 101.0816 118.5152 128.4080 156.8125 174.1861 189.3850 212.4017 235.1292 236.7499 247.9811 276.9779 288.4337 299.0872 323.1116 371.5629 391.6119 411.5815 446.0015 476.6148 489.7929 494.4043 506.6997 518.2507 544.5190 556.5539 566.1471 586.4765 601.4289 607.7038 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