Gaussian 09 GINC-KIMIK2027 CBGUSER 000270565 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:16,19,8,15,17,5,10,12,14,11,9,18,13,2,4,7,6,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1/rA:37O1CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s9;s11s13;s10;s8;s12s15;s1s13;s18;s2;s5;s5;s8;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30261.inp" -scrdir="/scratch/" chk=000270565.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270565 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 18 19 19 19 18 3 4 5 20 6 9 7 10 8 21 22 7 11 12 16 23 24 13 25 15 26 14 27 17 28 14 18 29 17 30 31 32 33 34 19 35 36 37 1.2146 1.5217 1.5222 1.5354 1.1197 1.4302 1.3823 1.4282 1.3846 1.5348 1.1074 1.1079 1.4693 1.387 1.3876 1.526 1.1088 1.1086 1.4115 1.0879 1.4074 1.0869 1.4042 1.0874 1.4061 1.0875 1.4011 1.4965 1.0955 1.3951 1.0894 1.0958 1.0956 1.0964 1.0888 1.5029 1.0972 1.0973 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 6 2 2 7 2 2 2 8 8 21 3 3 7 4 4 6 5 5 5 16 16 23 3 3 13 4 4 15 6 6 14 7 7 17 9 9 14 11 11 13 10 10 17 8 8 8 31 31 32 12 12 15 1 1 13 18 18 18 35 35 36 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 20 5 20 20 6 9 9 7 10 10 8 21 22 21 22 22 7 11 11 6 12 12 16 23 24 23 24 24 13 25 25 15 26 26 14 27 27 17 28 28 14 18 18 13 29 29 17 30 30 31 32 33 32 33 33 15 34 34 13 19 19 35 36 37 36 37 37 102.3391 113.7477 109.0965 113.6117 108.9902 108.8112 110.3847 128.8896 120.7232 110.4833 128.9769 120.5357 113.0812 109.175 109.0917 109.6897 109.6225 105.9285 108.4111 120.6361 130.9528 108.3734 120.7252 130.9014 111.6647 109.7341 109.8001 109.9561 109.9807 105.5234 118.6578 120.4408 120.9012 118.4775 121.2053 120.317 118.3647 121.1924 120.4428 118.4311 121.0459 120.523 120.3774 122.141 117.4816 121.2407 119.8358 118.9234 121.0235 119.2049 119.7716 111.7555 111.798 110.9929 107.5 107.2662 107.2861 120.8071 119.3379 119.855 121.0307 120.7789 118.1904 111.8892 111.8956 110.5708 108.0082 107.1117 107.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 5 5 20 20 3 3 5 5 20 20 3 3 3 4 4 4 20 20 20 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 2 2 2 21 21 21 22 22 22 3 3 11 11 3 3 7 7 4 4 6 6 5 5 5 23 23 23 24 24 24 3 3 25 25 4 4 26 26 6 6 27 27 7 7 28 28 9 9 18 18 9 9 14 14 10 10 30 30 1 1 1 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 6 9 6 9 6 9 7 10 7 10 7 10 8 21 22 8 21 22 8 21 22 7 11 7 11 13 25 13 25 6 12 6 12 15 26 15 26 16 23 24 16 23 24 16 23 24 4 12 4 12 14 27 14 27 17 28 17 28 31 32 33 31 32 33 31 32 33 14 18 14 18 17 30 17 30 13 29 13 29 15 34 15 34 11 29 11 29 1 19 1 19 12 34 12 34 35 36 37 35 36 37 -0.8628 179.7198 -123.8313 56.7513 114.4927 -64.9247 0.8932 -179.8591 123.9534 -56.7989 -114.5396 64.7081 58.0492 -64.3589 -179.6889 -58.5098 179.0821 63.7521 179.8835 57.4753 -57.8547 0.5423 -179.3886 -179.9852 0.0839 179.3464 -0.8103 -0.0183 179.825 -0.618 179.3227 -179.939 0.0017 -179.2266 0.9513 -0.0448 -179.867 -179.9077 57.9073 -57.6456 -57.7872 -179.9721 64.4749 58.1275 -64.0574 -179.6104 0.0466 -179.886 179.9679 0.0354 -0.0813 179.9354 -179.9946 0.0222 0.0313 -179.9653 179.9569 -0.0397 -60.2313 60.3193 -179.9292 61.826 -177.6233 -57.8719 177.6103 -61.839 57.9124 -0.0462 179.9294 -179.8887 0.0869 0.0555 -179.9431 179.8793 -0.1194 0.0167 -179.9788 -180.0 0.0045 -0.0209 179.9884 179.9757 -0.015 0.048 -179.9564 -179.9287 0.0669 179.8893 -0.1274 -0.1345 179.8488 -0.0229 179.9678 179.9758 -0.0336 -119.1374 119.4933 0.1688 60.8792 -60.4901 -179.8146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10256 LenP2D= 33495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00305 0.00421 0.00719 0.00811 0.00838 0.01263 0.01465 0.01558 0.01649 0.01706 0.01834 0.02014 0.02047 0.02054 0.02083 0.02085 0.02136 0.02143 0.02160 0.02171 0.02182 0.02187 0.03284 0.03487 0.03573 0.04489 0.04686 0.04788 0.04958 0.05513 0.05530 0.07007 0.07113 0.07460 0.08241 0.08684 0.12144 0.12447 0.13526 0.13853 0.14962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16026 0.16115 0.16347 0.21016 0.21652 0.21912 0.22002 0.22475 0.22523 0.22777 0.23749 0.24527 0.24624 0.24955 0.25000 0.25229 0.28805 0.29050 0.29572 0.29600 0.29647 0.31278 0.31650 0.32123 0.32736 0.32770 0.32844 0.32992 0.33494 0.33930 0.34010 0.34033 0.34139 0.34160 0.34255 0.34723 0.34889 0.34940 0.35030 0.35091 0.35110 0.35155 0.36305 0.38644 0.41505 0.41661 0.42348 0.43492 0.44294 0.45371 0.46578 0.46771 0.47721 0.48064 0.80536 RFO step: Lambda=-1.17799035D-07. 1 2 0.00098282 0.00000037 0.00000023 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.39679 2.89209 2.89129 2.94781 2.10067 2.70055 2.64854 2.69936 2.65597 2.91941 2.09656 2.09616 2.78326 2.67440 2.67047 2.91778 2.09212 2.09231 2.69380 2.07047 2.67946 2.07150 2.65884 2.07026 2.67154 2.07070 2.69464 2.83622 2.06950 2.68005 2.07076 2.09138 2.09151 2.08850 2.07051 2.88638 2.09015 2.09014 2.07931 1.78049 2.00202 1.90595 2.00004 1.90546 1.86734 1.92799 2.25226 2.10291 1.92956 2.25341 2.10022 2.00300 1.89323 1.89245 1.90797 1.90835 1.85290 1.89403 2.10152 2.28764 1.89268 2.10691 2.28359 1.95678 1.90920 1.90895 1.91363 1.91420 1.85847 2.08617 2.09891 2.09811 2.07701 2.11034 2.09583 2.07516 2.10936 2.09867 2.07211 2.11173 2.09934 2.08565 2.13506 2.06247 2.11496 2.11841 2.04981 2.10561 2.09081 2.08677 1.93962 1.94047 1.94234 1.87827 1.88019 1.88009 2.10451 2.09181 2.08687 2.10973 2.09742 2.07604 1.93855 1.93872 1.90137 1.87564 1.90453 1.90447 -0.00663 -3.14108 -2.17944 0.96929 2.00835 -1.12611 0.00648 -3.13936 2.18061 -0.96523 -2.00886 1.12848 1.03333 -1.10580 -3.11082 -1.01839 3.12567 1.12065 -3.13318 1.01087 -0.99414 0.00455 -3.13564 3.13971 -0.00048 3.13551 -0.00694 0.00167 -3.14077 -0.00415 3.13621 3.14126 -0.00157 -3.13737 0.00448 -0.00039 3.14146 -3.13428 1.02224 -1.00705 -1.00312 -3.12979 1.12411 1.01847 -1.10820 -3.13749 -0.00025 -3.14043 3.13973 -0.00045 -0.00081 3.14090 -3.14063 0.00108 0.00216 -3.13983 -3.14098 0.00021 -1.04676 1.04503 3.14095 1.07738 -3.11401 -1.01810 3.11221 -1.07918 1.01673 -0.00159 -3.14103 3.14085 0.00142 0.00171 -3.14130 -3.14013 0.00004 0.00088 -3.14084 -3.14082 0.00065 -0.00084 3.14053 3.14115 -0.00066 0.00031 -3.14116 3.13984 -0.00164 -3.14107 0.00125 0.00265 -3.13821 -0.00110 3.14071 -3.14128 0.00054 -2.09904 2.09754 -0.00077 1.04183 -1.04478 3.14010 -0.00012 0.00000 0.00001 0.00005 -0.00004 0.00005 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00006 0.00004 0.00000 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00011 0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00005 0.00001 0.00006 0.00001 0.00005 0.00001 -0.00004 0.00017 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00004 -0.00006 -0.00005 0.00000 0.00007 -0.00007 0.00008 -0.00012 0.00005 0.00049 0.00035 -0.00008 -0.00011 -0.00029 -0.00038 0.00121 0.00069 0.00127 0.00075 0.00115 0.00063 -0.00119 -0.00069 -0.00125 -0.00075 -0.00112 -0.00063 0.00008 0.00006 0.00004 0.00009 0.00006 0.00004 0.00008 0.00005 0.00004 -0.00082 -0.00057 -0.00035 -0.00010 0.00071 0.00028 0.00015 -0.00028 0.00077 0.00049 0.00032 0.00005 -0.00065 -0.00024 -0.00012 0.00029 0.00015 0.00008 0.00024 0.00025 0.00018 0.00034 0.00010 0.00004 0.00019 0.00004 0.00035 -0.00025 0.00006 -0.00003 -0.00011 0.00029 0.00020 0.00001 0.00010 -0.00033 -0.00024 0.00008 0.00020 0.00015 0.00017 0.00029 0.00023 -0.00005 0.00007 0.00002 -0.00007 -0.00025 0.00036 0.00018 0.00013 0.00018 -0.00027 -0.00023 0.00011 0.00002 0.00019 0.00010 0.00001 -0.00004 -0.00008 -0.00013 -0.00006 0.00003 0.00012 0.00020 0.00036 0.00020 0.00018 0.00002 -0.00008 -0.00003 -0.00013 -0.00008 -0.00067 -0.00108 -0.00078 -0.00051 -0.00092 -0.00062 -0.00022 -0.00001 0.00001 0.00008 -0.00011 0.00015 -0.00007 0.00014 -0.00004 -0.00007 0.00002 0.00003 0.00007 -0.00008 -0.00007 -0.00011 0.00005 0.00004 0.00010 0.00001 0.00007 0.00000 0.00008 0.00002 0.00009 0.00002 -0.00011 -0.00002 0.00003 -0.00006 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00007 0.00002 0.00005 0.00017 0.00006 -0.00004 -0.00008 -0.00004 -0.00008 0.00017 -0.00002 0.00010 -0.00007 -0.00001 0.00001 0.00000 -0.00004 0.00013 0.00011 -0.00003 -0.00009 -0.00009 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00000 0.00005 0.00003 0.00007 0.00001 0.00002 -0.00020 0.00001 0.00002 -0.00004 -0.00004 -0.00004 0.00008 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00003 -0.00013 0.00010 -0.00002 -0.00007 0.00009 0.00004 0.00002 -0.00007 0.00007 0.00007 -0.00005 0.00003 -0.00007 -0.00006 0.00000 0.00004 -0.00004 0.00007 0.00001 -0.00007 0.00047 0.00034 -0.00002 -0.00010 -0.00032 -0.00040 0.00119 0.00068 0.00123 0.00072 0.00110 0.00059 -0.00117 -0.00069 -0.00121 -0.00072 -0.00108 -0.00059 0.00008 0.00004 0.00002 0.00006 0.00003 0.00000 0.00007 0.00003 0.00001 -0.00081 -0.00056 -0.00035 -0.00009 0.00070 0.00027 0.00014 -0.00029 0.00076 0.00047 0.00032 0.00003 -0.00064 -0.00022 -0.00011 0.00031 0.00008 0.00000 0.00018 0.00020 0.00013 0.00030 0.00003 -0.00005 0.00013 0.00004 0.00036 -0.00026 0.00007 -0.00003 -0.00011 0.00029 0.00021 0.00002 0.00010 -0.00034 -0.00026 0.00008 0.00021 0.00015 0.00017 0.00030 0.00024 -0.00005 0.00008 0.00002 -0.00007 -0.00025 0.00036 0.00018 0.00013 0.00018 -0.00028 -0.00024 0.00010 0.00001 0.00019 0.00010 0.00001 -0.00005 -0.00007 -0.00013 -0.00005 0.00003 0.00012 0.00020 0.00037 0.00014 0.00019 -0.00004 -0.00008 -0.00003 -0.00013 -0.00007 -0.00064 -0.00105 -0.00076 -0.00041 -0.00083 -0.00053 2.39658 2.89209 2.89129 2.94789 2.10057 2.70070 2.64847 2.69949 2.65593 2.91935 2.09657 2.09619 2.78333 2.67432 2.67040 2.91767 2.09216 2.09235 2.69391 2.07048 2.67952 2.07151 2.65892 2.07028 2.67163 2.07073 2.69453 2.83620 2.06953 2.67999 2.07079 2.09139 2.09152 2.08854 2.07051 2.88631 2.09017 2.09019 2.07948 1.78055 2.00198 1.90587 2.00000 1.90538 1.86751 1.92797 2.25235 2.10284 1.92955 2.25341 2.10022 2.00296 1.89337 1.89256 1.90793 1.90826 1.85282 1.89403 2.10157 2.28758 1.89266 2.10693 2.28359 1.95683 1.90923 1.90902 1.91364 1.91422 1.85827 2.08618 2.09893 2.09807 2.07697 2.11030 2.09591 2.07514 2.10935 2.09870 2.07209 2.11170 2.09939 2.08568 2.13493 2.06257 2.11495 2.11834 2.04990 2.10565 2.09083 2.08671 1.93970 1.94053 1.94229 1.87830 1.88011 1.88003 2.10450 2.09185 2.08683 2.10979 2.09743 2.07596 1.93902 1.93906 1.90134 1.87555 1.90421 1.90407 -0.00543 -3.14040 -2.17821 0.97001 2.00945 -1.12552 0.00531 -3.14005 2.17940 -0.96595 -2.00994 1.12789 1.03340 -1.10576 -3.11080 -1.01833 3.12569 1.12065 -3.13311 1.01091 -0.99413 0.00373 -3.13619 3.13936 -0.00057 3.13621 -0.00667 0.00182 -3.14106 -0.00339 3.13668 3.14158 -0.00153 -3.13801 0.00425 -0.00050 -3.14142 -3.13420 1.02224 -1.00687 -1.00292 -3.12966 1.12441 1.01850 -1.10825 -3.13736 -0.00021 -3.14008 3.13947 -0.00039 -0.00084 3.14078 -3.14033 0.00129 0.00218 -3.13974 -3.14132 -0.00005 -1.04668 1.04525 3.14110 1.07754 -3.11372 -1.01786 3.11215 -1.07911 1.01675 -0.00166 -3.14128 3.14122 0.00160 0.00184 -3.14113 -3.14041 -0.00020 0.00098 -3.14082 -3.14064 0.00074 -0.00083 3.14048 3.14108 -0.00079 0.00026 -3.14113 3.13995 -0.00143 -3.14071 0.00138 0.00284 -3.13826 -0.00119 3.14068 -3.14141 0.00046 -2.09968 2.09648 -0.00152 1.04142 -1.04560 3.13958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000016 0.003798 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.988834e-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 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 18 19 19 19 18 3 4 5 20 6 9 7 10 8 21 22 7 11 12 16 23 24 13 25 15 26 14 27 17 28 14 18 29 17 30 31 32 33 34 19 35 36 37 1.2683 1.5304 1.53 1.5599 1.1116 1.4291 1.4015 1.4284 1.4055 1.5449 1.1095 1.1092 1.4728 1.4152 1.4132 1.544 1.1071 1.1072 1.4255 1.0956 1.4179 1.0962 1.407 1.0955 1.4137 1.0958 1.4259 1.5009 1.0951 1.4182 1.0958 1.1067 1.1068 1.1052 1.0957 1.5274 1.1061 1.1061 1.1003 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 5 2 2 6 2 2 7 2 2 2 8 8 21 3 3 7 4 4 6 5 5 5 16 16 23 3 3 13 4 4 15 6 6 14 7 7 17 9 9 14 11 11 13 10 10 17 8 8 8 31 31 32 12 12 15 1 1 13 18 18 18 35 35 36 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 4 5 20 5 20 20 6 9 9 7 10 10 8 21 22 21 22 22 7 11 11 6 12 12 16 23 24 23 24 24 13 25 25 15 26 26 14 27 27 17 28 28 14 18 18 13 29 29 17 30 30 31 32 33 32 33 33 15 34 34 13 19 19 35 36 37 36 37 37 102.0148 114.7071 109.2031 114.5939 109.1747 106.9908 110.4657 129.0449 120.4881 110.5554 129.1106 120.3336 114.7634 108.4742 108.4295 109.3185 109.3407 106.1636 108.5198 120.408 131.0721 108.4427 120.7173 130.8399 112.1153 109.3892 109.3747 109.6428 109.6758 106.4824 119.5287 120.2585 120.2127 119.004 120.9138 120.0822 118.8977 120.8576 120.2448 118.7234 120.9931 120.2835 119.4988 122.33 118.1711 121.1785 121.376 117.4455 120.6423 119.7944 119.5632 111.1322 111.1805 111.2879 107.6169 107.7268 107.721 120.5793 119.8521 119.5686 120.8786 120.1732 118.9482 111.0707 111.0806 108.9403 107.4665 109.1215 109.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4 4 5 5 20 20 3 3 5 5 20 20 3 3 3 4 4 4 20 20 20 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 2 2 2 21 21 21 22 22 22 3 3 11 11 3 3 7 7 4 4 6 6 5 5 5 23 23 23 24 24 24 3 3 25 25 4 4 26 26 6 6 27 27 7 7 28 28 9 9 18 18 9 9 14 14 10 10 30 30 1 1 1 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 6 9 6 9 6 9 7 10 7 10 7 10 8 21 22 8 21 22 8 21 22 7 11 7 11 13 25 13 25 6 12 6 12 15 26 15 26 16 23 24 16 23 24 16 23 24 4 12 4 12 14 27 14 27 17 28 17 28 31 32 33 31 32 33 31 32 33 14 18 14 18 17 30 17 30 13 29 13 29 15 34 15 34 11 29 11 29 1 19 1 19 12 34 12 34 35 36 37 35 36 -0.3798 -179.9708 -124.8727 55.5363 115.0699 -64.5211 0.3712 -179.8723 124.9397 -55.3039 -115.0992 64.6573 59.2052 -63.3579 -178.2368 -58.3494 179.0875 64.2086 -179.5181 57.9188 -56.9601 0.2606 -179.6587 179.892 -0.0273 179.6513 -0.3975 0.0959 -179.9529 -0.2377 179.6914 179.9812 -0.0897 -179.7582 0.2564 -0.0223 -180.0078 -179.5809 58.5699 -57.6999 -57.4744 -179.3235 64.4066 58.3539 -63.4952 -179.7651 -0.0143 -179.9337 179.8934 -0.026 -0.0461 179.9602 -179.9446 0.0617 0.1239 -179.8992 -179.9651 0.0119 -59.9749 59.8761 179.9632 61.7292 -178.4199 -58.3327 178.3164 -61.8327 58.2544 -0.0911 -179.9675 179.9577 0.0813 0.0981 -179.9833 -179.9164 0.0023 0.0505 -179.9567 -179.9558 0.037 -0.0481 179.9391 179.9748 -0.0381 0.0178 -179.9754 179.8993 -0.0938 -179.9701 0.0716 0.1519 -179.8064 -0.0633 179.9495 -179.9821 0.0307 -120.266 120.1801 -0.0439 59.6926 -59.8613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6.609309 6.959201 3.840222 3.093423 2.531387 0.000000 6.056759 2.845789 2.810560 3.466309 2.178870 3.409654 3.765132 1.107202 3.215782 4.383634 4.224543 4.857974 4.064011 4.490132 5.341520 2.181996 5.541173 5.088059 5.372381 3.839710 2.537165 3.093421 1.774015 0.000000 4.057740 2.927756 2.170797 4.304502 3.200343 3.452316 4.525091 3.893161 1.095646 5.567155 3.952162 5.911634 2.191886 3.458887 6.737142 4.826135 6.880361 2.798015 2.634865 3.064754 2.629868 4.148622 4.703802 3.434737 0.000000 9.173590 2.944160 4.319799 2.181753 3.212250 4.534753 3.458304 3.883629 5.579248 1.096192 5.923602 3.956242 6.762179 6.889302 2.184093 4.829787 3.455513 8.125224 8.436261 3.081684 4.168824 2.646767 3.408242 4.685885 5.826199 0.000000 4.885302 4.620569 3.466156 4.280150 5.744606 2.189415 2.949702 5.657485 3.952045 5.405390 1.095534 3.162618 3.459366 2.175462 5.514118 7.110089 4.568902 4.686494 6.040768 5.261083 6.224092 6.596234 5.477326 5.007242 5.047690 6.401449 0.000000 7.386374 4.620596 4.278398 3.467786 5.744054 2.945758 2.189165 5.651296 5.400376 3.955860 3.162212 1.095770 5.523202 4.561754 3.452685 7.108819 2.182125 6.952823 8.099966 5.261128 6.591508 6.231739 5.019351 5.445196 6.391209 5.051990 2.645321 0.000000 2.453281 5.428942 3.912878 5.776262 6.324687 3.436230 4.794772 6.303549 3.438923 7.123318 2.187108 5.479065 2.161509 1.095133 7.594816 7.553728 6.884554 2.662526 4.183093 5.931040 6.374206 7.358948 6.545822 5.401863 4.342284 7.945959 2.529019 5.144122 0.000000 10.413167 4.818663 5.785808 3.426835 5.367569 5.361230 3.910153 5.586406 7.180532 2.180671 6.502391 3.447033 8.075754 7.765872 1.095802 6.601993 2.178453 9.554883 10.178531 5.121602 6.424840 5.009510 4.728757 6.201879 7.710770 2.511860 6.565054 4.350543 8.686614 0.000000 8.905314 4.296591 5.201519 4.776940 2.830049 5.975142 5.751570 2.200210 5.737563 4.878275 7.093705 6.663375 6.895251 7.485985 5.916390 1.106709 6.724787 7.808720 7.672327 4.904361 3.145177 2.603318 2.548179 3.109179 5.530259 4.505877 7.833320 7.527159 8.457259 6.335911 0.000000 7.644898 4.292576 4.768079 5.195750 2.830039 5.740298 5.965824 2.200873 4.869421 5.735739 6.648819 7.083203 5.909402 6.709986 6.883324 1.106780 7.479528 6.562652 6.258205 4.904245 2.595366 3.155693 3.109291 2.550158 4.492963 5.542572 7.511412 7.821063 7.601529 7.507987 1.786390 0.000000 8.262210 4.806718 5.239981 5.234365 3.527266 5.821563 5.818525 2.201021 5.618200 5.606676 6.671548 6.665256 6.492994 6.962357 6.472044 1.105184 6.952118 7.316188 7.328753 5.660945 3.801409 3.807072 2.527980 2.528044 5.562131 5.556147 7.337179 7.333025 7.802094 7.027323 1.786355 1.786347 0.000000 9.685751 5.432129 5.771915 3.917805 6.328188 4.782854 3.428469 6.290027 7.113827 3.451418 5.466503 2.177410 7.596451 6.865818 2.178401 7.554311 1.095668 9.086892 10.043648 5.936337 7.361688 6.392017 5.393938 6.502934 7.930368 4.352712 5.128464 2.511677 7.571632 2.499546 7.625566 8.453185 7.793273 0.000000 3.158306 5.246554 4.309090 6.561333 5.572384 5.303368 6.579408 6.221898 2.972528 7.849604 5.282284 7.883570 2.907319 4.243661 8.968097 6.966593 8.981873 2.184282 1.106059 5.148120 4.835215 6.450268 7.074807 5.637742 2.418623 8.119596 6.287089 8.170604 4.658356 9.963316 7.713606 6.411431 7.624510 9.985046 0.000000 3.157946 5.251027 4.311201 6.564818 5.191172 5.306575 6.583232 5.436375 2.974011 7.853266 5.285915 7.888231 2.908654 4.246407 8.972123 5.953257 8.986466 2.184401 1.106053 5.471782 4.433634 6.159923 6.363615 4.710439 2.418513 8.122955 6.291288 8.175683 4.660877 9.967356 6.833780 5.316769 6.438015 9.989895 1.783563 0.000000 2.522652 6.604473 5.485970 7.842942 6.801638 6.280690 7.674794 7.123597 4.086518 9.187571 5.942477 8.902448 3.515548 4.663357 10.233072 7.733519 10.106347 2.152837 1.100326 6.703446 6.076772 7.768721 7.985280 6.347661 3.726480 9.535958 6.837708 9.038448 4.727036 11.266218 8.616391 7.114184 8.193142 11.062609 1.797613 1.797570 0.000000 0.5920064 0.2425140 0.1887695 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10216 LenP2D= 33223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.75D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -770.559278082429 -770.635481250365 -0.076203167936 -770.823648180663 -0.188166930298 -768.219135469325 2.604512711338 -770.613900823787 -2.394765354462 -770.896409248742 -0.282508424955 -770.910765476830 -0.014356228088 -770.912885908568 -0.002120431738 -770.913092621718 -0.000206713150 -770.913102472184 -0.000009850466 -770.913103852100 -0.000001379916 -770.913196098154 -0.000092246054 -770.913196391183 -0.000000293029 -770.913196290479 0.000000100704 -770.913196501597 -0.000000211118 -770.913196504600 -0.000000003002 -770.913196504839 -0.000000000239 -770.913196504877 -0.000000000038 -770.913196504891 -0.000000000014 -770.913196505 19 7.677411757600e+02 -4.470994487236e+03 1.592691257107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31635229e+00 8.73827978e-01 -4.50429787e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.050220682 -0.051091537 0.030768146 -0.000063342 -0.005210837 -0.009667295 0.012919235 -0.004326554 -0.000850873 -0.013600868 -0.003498449 -0.000364306 0.000429182 0.005894180 -0.001314990 0.013008784 0.012345380 -0.007650240 -0.011233250 0.012034265 -0.006046673 0.000205062 -0.004291031 0.002736050 -0.002748114 0.003829775 -0.002103061 0.005760394 0.003665799 -0.002210344 -0.009752401 -0.008777763 0.005426584 0.005166618 -0.009434023 0.005024142 -0.010323806 0.005972022 -0.002456398 0.002397793 -0.016003535 0.008647917 0.011289626 0.007463955 -0.004398653 0.000377998 0.001621814 0.005420927 0.001246409 -0.011969539 0.006488148 0.042387026 0.038676176 -0.023531148 -0.011489440 0.011889811 -0.005916856 0.000182083 0.000998122 0.004654984 -0.001099901 0.000799048 0.000068196 0.000725359 0.000535874 0.000091677 -0.000072867 0.001128655 -0.000984587 -0.000060680 0.000987938 -0.001023539 -0.002089790 0.003791310 -0.002166343 0.002168852 0.004890098 -0.003046302 0.001253222 -0.004666061 0.002542425 -0.001104490 -0.004855127 0.002743918 -0.001709734 0.001817995 -0.000919751 0.004615682 0.000055108 -0.000299313 0.005743685 0.002777646 -0.003058404 -0.005931225 0.003176661 -0.002680831 0.000213715 0.000786752 0.006172834 0.003624751 -0.002838487 0.001385881 0.003913327 0.000579168 -0.004872243 0.004244616 0.004214543 0.001735575 -0.000372829 -0.002969152 0.001654747 0.051091537 0.010926232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.922089789084 -770.922214134653 -0.000124345569 -770.922203981142 0.000010153511 -770.922216454504 -0.000012473362 -770.922306270036 -0.000089815532 -770.922306461218 -0.000000191182 -770.922306581767 -0.000000120549 -770.922306694043 -0.000000112276 -770.922306726612 -0.000000032569 -770.922306727214 -0.000000000601 -770.922306727391 -0.000000000178 -770.922306727411 -0.000000000020 -770.922306727413 -0.000000000001 -770.922306727 13 7.668708032536e+02 -4.436948758631e+03 1.576173801546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747058 -9.985923 -9.923848 -9.923209 -9.920031 -9.919494 -9.919262 -9.918429 -9.918233 -9.914726 -9.914634 -9.914552 -9.913689 -9.913014 -9.911831 -9.905383 -9.897522 -9.891467 -9.884043 -0.941037 -0.818968 -0.777403 -0.744320 -0.719495 -0.697741 -0.684758 -0.674751 -0.652833 -0.646359 -0.596637 -0.584833 -0.546954 -0.535367 -0.530811 -0.515119 -0.484400 -0.468623 -0.442138 -0.430448 -0.416346 -0.414819 -0.406357 -0.400797 -0.394240 -0.392584 -0.389862 -0.379074 -0.372961 -0.356794 -0.349690 -0.344408 -0.343510 -0.334612 -0.328355 -0.320684 -0.316349 -0.307763 -0.306099 -0.296471 -0.294966 -0.284613 -0.281860 -0.259969 -0.234694 -0.226975 -0.205068 -0.197091 -0.097142 -0.054078 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 1.13255 0.85915 0.97645 0.86677 1.22491 1.13786 0.99951 0.35073 0.33333 0.34664 1.17428 0.81393 0.71678 0.66901 0.85182 0.87582 0.91511 0.18420 0.03372 0.18718 1.17437 0.81364 0.75049 0.45500 0.92500 0.87415 0.79050 -0.09222 -0.08923 0.08576 1.17439 0.81369 0.75326 0.44438 0.92345 0.87197 0.78732 -0.08191 -0.07692 0.08541 1.17433 0.81419 0.72525 0.63824 0.92070 0.84672 0.87609 0.20262 0.10138 0.07504 1.17437 0.81368 0.75607 0.46943 0.91518 0.89018 0.79575 -0.05385 -0.06109 0.12493 1.17434 0.81371 0.75278 0.45941 0.90863 0.89365 0.81031 -0.05126 -0.05707 0.12773 1.17428 0.81427 0.72194 0.62324 0.92978 0.87380 0.85628 0.19886 0.07659 0.08812 1.17433 0.81381 0.74394 0.62875 0.92913 0.90025 0.79708 0.11816 0.23131 0.24909 1.17435 0.81400 0.74828 0.57093 0.92131 0.89931 0.80379 0.06087 0.21132 0.24492 1.17435 0.81399 0.74717 0.56584 0.91962 0.90131 0.80208 0.06795 0.18228 0.22621 1.17436 0.81401 0.74986 0.55712 0.91770 0.89934 0.79976 0.06771 0.18604 0.23123 1.17437 0.81390 0.75225 0.46183 0.89878 0.88826 0.81515 -0.11092 -0.15528 0.12082 1.17440 0.81398 0.75387 0.57706 0.93961 0.88744 0.77498 0.12496 0.14318 0.19764 1.17442 0.81414 0.75583 0.52861 0.93714 0.87449 0.78681 0.14929 0.02982 0.18824 1.17426 0.81436 0.72438 0.69056 0.91530 0.86910 0.91546 0.22409 0.13896 0.22522 1.17442 0.81413 0.75480 0.53148 0.92174 0.88785 0.79257 0.04752 0.11018 0.20102 1.17466 0.81382 0.79130 0.35935 0.90012 0.83902 0.71026 0.07705 0.09555 0.15585 1.17420 0.81425 0.72631 0.71798 0.93769 0.88802 0.91083 0.25576 0.17415 0.19483 0.50741 0.24557 0.51433 0.28573 0.51412 0.28242 0.51357 0.26895 0.51375 0.27093 0.51719 0.22779 0.51621 0.23955 0.51551 0.24075 0.51588 0.24147 0.50930 0.21169 0.51576 0.25667 0.51069 0.28233 0.51074 0.28333 0.51089 0.26729 0.51568 0.25590 0.50538 0.25606 0.50541 0.25703 0.50600 0.23151 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.227893 -0.421856 0.312536 0.304958 -0.374566 0.175337 0.167763 -0.357154 -0.585863 -0.449086 -0.400785 -0.397137 0.340840 -0.387124 -0.238783 -0.691682 -0.235715 0.083026 -0.794023 0.247012 0.199941 0.203460 0.217481 0.215316 0.255019 0.244241 0.243747 0.242650 0.279013 0.227564 0.206976 0.205933 0.221827 0.228422 0.238563 0.237557 0.262488 0.00000 1.47032142e+00 9.27518355e-01 -4.63431202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7372 2.3575 -1.1779 4.5730 -122.9844 -105.7033 -112.6929 -11.3307 4.9766 -6.1647 -9.1909 8.0903 1.1006 -11.3307 4.9766 -6.1647 158.1415 -44.6691 -8.1896 13.9559 42.9201 -32.3243 -5.6216 -4.5135 9.7680 -9.6157 -5580.0751 -2149.2112 -502.4552 -357.4529 83.8774 -41.0588 -80.7019 -33.8833 -24.1271 -1225.4195 -977.8607 -440.6252 -42.1727 -0.3536 4.6383 0 -770.9223067 3.872E-9 3.308E-5 -6.8331902,6.0149223,0.8182679,-8.4240963,3.6999461,-4.5833294 C01 [X(C18H18O1)] 1.4703214 0.9275184 -0.4634312 @ 0.000067931 0.000090161 -0.000035043 0.000003138 -0.000007161 0.000003315 -0.000039055 0.000056303 -0.000073782 0.000025232 0.000026839 -0.000058620 -0.000002355 -0.000003756 0.000030179 -0.000033712 -0.000039205 0.000036114 0.000020931 -0.000047623 0.000041624 -0.000001922 0.000051911 -0.000030983 0.000048606 0.000001819 -0.000031315 -0.000013152 0.000001558 -0.000033721 0.000042237 0.000006446 -0.000004505 -0.000042476 0.000010942 -0.000003413 -0.000029511 -0.000067399 0.000034675 -0.000037773 0.000047776 -0.000019669 -0.000006067 -0.000023590 0.000020470 -0.000001741 -0.000038538 -0.000022937 0.000039759 0.000009669 -0.000018191 -0.000088295 -0.000072738 0.000027903 0.000133637 -0.000095305 0.000026455 0.000001049 -0.000013146 0.000039911 0.000004167 0.000017944 0.000007607 0.000003157 0.000018395 0.000008810 0.000001352 -0.000016321 0.000014628 0.000002643 -0.000014891 0.000015425 -0.000007782 0.000011750 0.000005625 -0.000004714 0.000012376 0.000004035 0.000004590 -0.000009820 -0.000004958 -0.000009800 -0.000010096 -0.000002484 -0.000000801 -0.000010812 -0.000001796 0.000011814 -0.000004237 0.000002270 0.000008680 0.000004785 0.000010643 -0.000005811 0.000004931 0.000011902 0.000003736 0.000000046 0.000024446 0.000006179 -0.000001884 -0.000006016 -0.000022736 0.000039847 -0.000014269 -0.000028597 0.000041175 0.000001241 -0.000052539 0.000021850 -0.000005575 232.1919999999999 AuxInfo=1/0/N:16,19,8,15,17,5,10,12,14,11,9,18,13,2,4,7,6,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1/rA:37O1CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s9;s11s13;s10;s8;s12s15;s1s13;s18;s2;s5;s5;s8;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270565 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:16,19,8,15,17,5,10,12,14,11,9,18,13,2,4,7,6,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1/rA:37O1CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s9;s11s13;s10;s8;s12s15;s1s13;s18;s2;s5;s5;s8;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30809.inp" -scrdir="/scratch/" chk=000270565-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 000270565 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000143 0.000039 0.012623 0.004098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.507860e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.9818244587 226 528 226 67 67 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 37 37 37 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 0 232.1919999999999 AuxInfo=1/0/N:16,19,8,15,17,5,10,12,14,11,9,18,13,2,4,7,6,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1/rA:37O1CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s9;s11s13;s10;s8;s12s15;s1s13;s18;s2;s5;s5;s8;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.307392 0.000000 4.853813 1.530429 0.000000 7.152936 1.530004 2.378652 0.000000 6.883826 1.559914 2.602166 2.600161 0.000000 5.069580 2.431847 1.429071 2.353896 3.628241 0.000000 6.541892 2.432298 2.355545 1.428439 3.627699 1.472838 0.000000 6.992821 2.615124 3.163485 3.153143 1.544887 3.838111 3.833088 0.000000 3.708156 2.647434 1.401548 3.760978 3.292938 2.457432 3.685659 3.804504 0.000000 8.558402 2.651283 3.765128 1.405480 3.292326 3.687181 2.458387 3.787104 5.125053 0.000000 4.236986 3.772380 2.468298 3.743600 4.869471 1.415234 2.628895 4.898917 2.856516 5.024398 0.000000 7.520118 3.772485 3.742210 2.469746 4.868485 2.624581 1.413150 4.889541 5.019479 2.860097 3.326785 0.000000 2.411467 3.913244 2.442490 4.758122 4.623515 2.829187 4.281545 4.870692 1.425499 6.162576 2.467852 5.422682 0.000000 2.830014 4.333945 2.818491 4.733803 5.258628 2.430439 3.855720 5.323378 2.463161 6.103292 1.406996 4.711627 1.425942 0.000000 9.323926 3.904326 4.747127 2.432771 4.613059 4.266950 2.814401 4.842105 6.147656 1.417908 5.412513 2.459657 6.997832 6.670108 0.000000 7.945952 3.978787 4.587950 4.585554 2.562559 5.358721 5.357589 1.544024 4.986665 4.982351 6.346828 6.344583 6.034269 6.629888 6.021898 0.000000 8.868031 4.337359 4.737631 2.822233 5.258960 3.857305 2.432240 5.309406 6.103603 2.464070 4.718211 1.413716 6.686477 6.084360 1.418221 6.626880 0.000000 1.268328 5.207804 3.835200 6.199321 5.718378 4.329024 5.782073 5.948352 2.563788 7.596467 3.818539 6.910573 1.500865 2.511307 8.483042 6.894493 8.186188 0.000000 2.426729 5.504154 4.406946 6.753003 5.735239 5.274214 6.635653 6.112346 3.005410 8.091178 5.075801 7.898361 2.608587 3.900559 9.152240 6.811743 9.067400 1.527407 0.000000 6.622990 1.111628 2.167276 2.166536 2.163906 3.134524 3.134750 3.534268 3.004375 3.008233 4.400583 4.400863 4.307834 4.855496 4.300808 4.725833 4.858920 5.485013 5.621394 0.000000 6.526883 2.181975 2.869958 3.530400 1.109450 4.147915 4.452543 2.179814 3.080054 4.314497 5.242825 5.779901 4.441817 5.347088 5.666340 2.783492 6.279930 5.300997 5.049510 2.459728 0.000000 7.951283 2.181236 3.531177 2.873654 1.109242 4.455250 4.152617 2.179946 4.310283 3.086321 5.783336 5.250250 5.673571 6.278968 4.443208 2.790746 5.356037 6.768508 6.709711 2.452513 1.773831 0.000000 7.577263 2.852673 3.492770 2.806526 2.178982 3.791111 3.420193 1.107101 4.415141 3.191559 4.892565 4.229396 5.391122 5.578409 4.031557 2.181495 4.480648 6.609309 6.959201 3.840222 3.093423 2.531386 0.000000 6.056759 2.845789 2.810560 3.466309 2.178870 3.409653 3.765132 1.107202 3.215783 4.383634 4.224543 4.857974 4.064011 4.490132 5.341520 2.181996 5.541173 5.088059 5.372382 3.839710 2.537165 3.093421 1.774015 0.000000 4.057740 2.927756 2.170798 4.304503 3.200343 3.452316 4.525091 3.893161 1.095646 5.567155 3.952163 5.911634 2.191886 3.458886 6.737143 4.826135 6.880361 2.798014 2.634865 3.064754 2.629868 4.148623 4.703802 3.434737 0.000000 9.173590 2.944161 4.319799 2.181753 3.212250 4.534753 3.458304 3.883629 5.579249 1.096192 5.923602 3.956243 6.762179 6.889302 2.184093 4.829787 3.455513 8.125224 8.436262 3.081684 4.168824 2.646767 3.408243 4.685886 5.826200 0.000000 4.885302 4.620569 3.466157 4.280151 5.744607 2.189415 2.949703 5.657485 3.952046 5.405390 1.095534 3.162618 3.459366 2.175462 5.514119 7.110089 4.568902 4.686495 6.040768 5.261083 6.224093 6.596234 5.477327 5.007242 5.047691 6.401450 0.000000 7.386375 4.620596 4.278397 3.467786 5.744054 2.945758 2.189165 5.651296 5.400376 3.955860 3.162212 1.095770 5.523202 4.561754 3.452685 7.108818 2.182125 6.952823 8.099966 5.261128 6.591508 6.231739 5.019351 5.445195 6.391209 5.051990 2.645321 0.000000 2.453281 5.428942 3.912878 5.776262 6.324688 3.436231 4.794773 6.303550 3.438923 7.123319 2.187109 5.479065 2.161510 1.095134 7.594816 7.553728 6.884555 2.662527 4.183093 5.931040 6.374207 7.358949 6.545823 5.401863 4.342284 7.945960 2.529020 5.144123 0.000000 10.413167 4.818664 5.785808 3.426836 5.367570 5.361230 3.910153 5.586405 7.180533 2.180671 6.502391 3.447034 8.075754 7.765872 1.095802 6.601993 2.178453 9.554883 10.178531 5.121602 6.424840 5.009510 4.728757 6.201879 7.710771 2.511860 6.565055 4.350543 8.686615 0.000000 8.905314 4.296591 5.201519 4.776940 2.830049 5.975142 5.751569 2.200210 5.737563 4.878275 7.093706 6.663376 6.895251 7.485985 5.916390 1.106710 6.724788 7.808720 7.672328 4.904362 3.145178 2.603318 2.548179 3.109180 5.530259 4.505878 7.833321 7.527159 8.457260 6.335911 0.000000 7.644898 4.292576 4.768079 5.195749 2.830039 5.740297 5.965823 2.200874 4.869422 5.735738 6.648819 7.083203 5.909402 6.709986 6.883325 1.106781 7.479529 6.562651 6.258205 4.904245 2.595366 3.155693 3.109291 2.550159 4.492963 5.542572 7.511412 7.821063 7.601530 7.507987 1.786391 0.000000 8.262211 4.806718 5.239981 5.234365 3.527266 5.821563 5.818524 2.201022 5.618201 5.606675 6.671549 6.665256 6.492994 6.962357 6.472044 1.105184 6.952118 7.316188 7.328754 5.660945 3.801409 3.807071 2.527980 2.528045 5.562131 5.556147 7.337180 7.333025 7.802095 7.027323 1.786354 1.786347 0.000000 9.685752 5.432129 5.771915 3.917806 6.328188 4.782855 3.428469 6.290027 7.113827 3.451418 5.466503 2.177410 7.596451 6.865818 2.178401 7.554311 1.095668 9.086892 10.043649 5.936337 7.361688 6.392017 5.393938 6.502933 7.930368 4.352712 5.128464 2.511677 7.571633 2.499547 7.625566 8.453185 7.793273 0.000000 3.158305 5.246554 4.309091 6.561333 5.572385 5.303368 6.579408 6.221899 2.972528 7.849605 5.282284 7.883571 2.907319 4.243660 8.968098 6.966594 8.981874 2.184282 1.106059 5.148120 4.835216 6.450268 7.074808 5.637742 2.418623 8.119597 6.287090 8.170604 4.658357 9.963317 7.713607 6.411432 7.624511 9.985047 0.000000 3.157946 5.251027 4.311202 6.564818 5.191172 5.306575 6.583232 5.436375 2.974012 7.853267 5.285915 7.888231 2.908655 4.246406 8.972124 5.953257 8.986466 2.184401 1.106053 5.471783 4.433634 6.159924 6.363616 4.710439 2.418513 8.122956 6.291288 8.175683 4.660877 9.967356 6.833781 5.316769 6.438016 9.989895 1.783564 0.000000 2.522652 6.604472 5.485970 7.842942 6.801638 6.280690 7.674794 7.123597 4.086518 9.187571 5.942477 8.902448 3.515548 4.663357 10.233071 7.733519 10.106348 2.152837 1.100325 6.703445 6.076772 7.768721 7.985280 6.347661 3.726479 9.535958 6.837708 9.038448 4.727036 11.266218 8.616391 7.114183 8.193142 11.062609 1.797612 1.797569 0.000000 C18H18O 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 0 232.1919999999999 AuxInfo=1/0/N:16,19,8,15,17,5,10,12,14,11,9,18,13,2,4,7,6,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1/rA:37O1CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s5;s3;s4;s6;s7;s9;s11s13;s10;s8;s12s15;s1s13;s18;s2;s5;s5;s8;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5920064 0.2425140 0.1887695 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= 11325 NPrTT= 57744 LenC2= 10216 LenP2D= 33223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.75D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -770.584248075475 -770.700885498267 -0.116637422791 -770.791561950489 -0.090676452222 -768.307801059498 2.483760890992 -770.616391944584 -2.308590885086 -770.899745312207 -0.283353367623 -770.915915972971 -0.016170660764 -770.921743278250 -0.005827305279 -770.922198979387 -0.000455701137 -770.922231557845 -0.000032578458 -770.922234795313 -0.000003237469 -770.922303360612 -0.000068565299 -770.922303684099 -0.000000323486 -770.922303576271 0.000000107828 -770.922303854333 -0.000000278063 -770.922303865000 -0.000000010667 -770.922303865882 -0.000000000882 -770.922303865996 -0.000000000114 -770.922303866007 -0.000000000011 -770.922303866 19 7.668708139037e+02 -4.436948647665e+03 1.576173705437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859053. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 9.52D+02 2.59D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.75D+02 2.17D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.55D-01 8.50D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.17D-04 1.36D-03. 70 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.59D-08 2.52D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.15D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 2.07D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.270 -11.058 188.161 -7.320 -31.885 121.770 620.496 -7.362 356.168 -30.934 -105.962 224.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3138.900S 2018-03-16T21:01:00.000+01:00 -18.74706 -9.98592 -9.92385 -9.92320 -9.92003 -9.91950 -9.91927 -9.91843 -9.91823 -9.91473 -9.91464 -9.91455 -9.91369 -9.91301 -9.91183 -9.90538 -9.89752 -9.89146 -9.88404 -0.94104 -0.81897 -0.77740 -0.74432 -0.71949 -0.69774 -0.68476 -0.67475 -0.65283 -0.64636 -0.59664 -0.58483 -0.54695 -0.53537 -0.53081 -0.51512 -0.48440 -0.46862 -0.44214 -0.43045 -0.41635 -0.41482 -0.40635 -0.40080 -0.39424 -0.39259 -0.38986 -0.37907 -0.37296 -0.35679 -0.34969 -0.34441 -0.34351 -0.33461 -0.32835 -0.32068 -0.31635 -0.30776 -0.30610 -0.29647 -0.29497 -0.28461 -0.28186 -0.25997 -0.23470 -0.22698 -0.20507 -0.19709 -0.09714 -0.05408 -0.04415 -0.03587 0.01167 0.07282 0.07508 0.08380 0.09077 0.09516 0.09966 0.10656 0.11547 0.12160 0.12885 0.13308 0.13486 0.13899 0.14382 0.14902 0.15554 0.15749 0.16726 0.16953 0.17543 0.17752 0.18351 0.18638 0.20027 0.20826 0.21128 0.21611 0.22465 0.22731 0.22918 0.23463 0.24738 0.25167 0.25267 0.26149 0.26499 0.26931 0.27324 0.28191 0.28877 0.29321 0.29711 0.30871 0.31307 0.31775 0.32337 0.32796 0.33883 0.33945 0.34836 0.35432 0.35707 0.36060 0.36914 0.37575 0.38191 0.39231 0.39507 0.40151 0.40820 0.41306 0.41933 0.42695 0.42945 0.43477 0.43794 0.44486 0.44684 0.46338 0.46927 0.48137 0.48468 0.49147 0.49823 0.50949 0.53939 0.54257 0.55198 0.56581 0.57454 0.60187 0.60418 0.60888 0.61470 0.63257 0.64667 0.65022 0.66866 0.68215 0.71263 0.72350 0.74881 0.77166 0.77589 0.79885 0.80792 0.83241 0.86529 0.87158 0.89303 0.91271 0.92244 0.93888 0.95841 0.97719 0.97873 0.99368 1.00039 1.02041 1.03487 1.03889 1.05068 1.06321 1.07366 1.08359 1.09191 1.10692 1.11403 1.13770 1.14452 1.17773 1.18589 1.21035 1.22021 1.23774 1.25733 1.26535 1.28999 1.31987 1.36433 1.41127 1.44628 1.46782 1.50863 1.67171 22.28454 22.44319 22.49865 22.53348 22.55228 22.57945 22.61093 22.62435 22.63502 22.64310 22.66179 22.67618 22.68463 22.72574 22.73408 22.75672 22.79395 22.81455 41.54713 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.227901 -0.421865 0.312589 0.304996 -0.374527 0.175328 0.167733 -0.357246 -0.585903 -0.449086 -0.400782 -0.397144 0.340834 -0.387099 -0.238785 -0.691608 -0.235713 0.083053 -0.794044 0.246996 0.199929 0.203450 0.217498 0.215330 0.255023 0.244232 0.243748 0.242652 0.279010 0.227563 0.206962 0.205918 0.221818 0.228421 0.238569 0.237561 0.262489 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 C C C C C C C C C C C C C C C C C C -0.227901 -0.174869 0.312589 0.304996 0.028852 0.175328 0.167733 0.075583 -0.330880 -0.204854 -0.157034 -0.154491 0.340834 -0.108090 -0.011222 -0.056910 -0.007292 0.083053 -0.055425 0.00000 1.48145445e+00 8.85512143e-01 -5.07824919e-01 3.16269893e+02 -1.10581106e+01 1.88160932e+02 -7.32039805e+00 -3.18845040e+01 1.21769532e+02 -13.4713 -1.6259 0.0001 0.0003 0.0006 3.6249 39.7029 45.9755 63.4259 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6483 45.8858 63.4238 64.1451 76.1480 127.3648 133.8266 147.8258 163.9188 208.1200 214.5064 225.9471 240.3279 285.8221 311.0581 320.0115 409.5162 417.7328 450.0955 454.1032 493.8388 533.3532 543.2644 559.9780 583.6087 593.9544 623.6090 668.5182 690.7335 723.8951 737.3681 752.1949 769.2465 792.9783 804.6437 839.9957 864.0235 875.1239 891.4304 901.2012 920.9108 944.5074 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