Gaussian 09 GINC-KIMIK2070 CBGUSER 000221573 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:8,9,10,6,7,16,11,12,13,14,4,5,15,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:40OCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s11;s12;s1s13s14;s1;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32232.inp" -scrdir="/scratch/" chk=000221573.chk nprocshared=4 mem=3GB #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 000221573 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 15 16 4 5 6 7 4 8 9 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 13 34 14 35 15 36 15 37 38 39 40 1.3807 1.4467 1.5538 1.529 1.5523 1.5379 1.5544 1.5501 1.5421 1.5354 1.1084 1.1095 1.4128 1.398 1.0938 1.0953 1.0936 1.0944 1.0959 1.0988 1.0938 1.0934 1.0943 1.0932 1.0944 1.0971 1.094 1.0955 1.0952 1.3877 1.0918 1.4021 1.0902 1.4108 1.0868 1.3959 1.0836 1.0936 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 4 4 4 5 5 6 4 4 4 8 8 9 2 2 2 3 3 17 2 2 11 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 5 5 13 5 5 14 11 11 15 12 12 15 1 1 13 1 1 1 38 38 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 6 7 6 7 7 8 9 10 9 10 10 3 17 18 17 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 15 36 36 15 37 37 13 14 14 38 39 40 39 40 40 117.7013 111.8191 107.5876 110.6827 106.4157 112.5593 107.4609 106.9201 111.3769 112.7146 107.9116 108.4514 109.2892 120.5678 107.6047 107.4969 107.4192 107.7119 105.0265 119.0531 122.5495 118.361 111.9845 110.8371 111.5678 107.099 107.6058 107.5145 111.9601 110.8067 111.4092 107.1189 108.332 106.9837 111.5582 111.6605 111.1444 107.8413 107.092 107.3142 111.7421 111.2192 111.2919 107.5404 107.6783 107.1476 111.4753 111.6021 111.7409 107.4915 107.3652 106.9071 121.513 119.3728 119.1134 121.5542 120.5725 117.8733 118.5535 121.9166 119.5299 118.5335 119.7096 121.7568 112.654 125.8638 121.4822 110.3553 110.3544 101.8416 111.8972 110.9834 110.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 2 2 12 12 2 2 11 11 5 5 34 34 5 5 35 35 11 11 36 36 12 12 37 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 38 39 40 3 17 18 3 17 18 3 17 18 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 14 35 14 35 15 36 15 36 15 37 15 37 1 14 1 14 1 13 1 13 179.9313 -0.0165 62.0847 -62.1037 179.992 68.3336 -168.15 -55.4921 -175.1634 -51.6471 61.0109 -58.0264 65.49 178.1479 48.3551 -133.8787 -68.8556 108.9106 173.6854 -8.5484 -57.4257 -176.9587 63.2595 62.565 -56.968 -176.7498 -176.6424 63.8246 -55.9572 -175.4676 -55.9462 63.0419 58.5856 178.107 -62.9049 -58.2526 61.2687 -179.7431 -166.0318 70.3635 -42.3082 76.3038 -47.3008 -159.9725 -46.9552 -170.5598 76.7685 62.6194 -58.1353 -177.9331 -177.465 61.7803 -58.0174 -59.1826 -179.9373 60.2649 50.9986 171.1903 -69.4191 -66.0647 54.127 173.5175 176.1911 -63.6172 55.7734 -174.5359 -54.3261 65.3204 -56.3537 63.8561 -176.4974 61.051 -178.7392 -59.0928 178.4239 -1.9 0.5636 -179.7603 -178.376 1.5771 -0.5951 179.358 -0.2074 179.8846 -179.8844 0.2076 0.271 -179.8279 -179.6833 0.2178 179.9168 -0.1328 -0.173 179.7774 -179.9536 0.1029 0.1475 -179.796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 221 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9696 LenP2D= 31817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00233 0.00239 0.00298 0.00378 0.00491 0.00809 0.00984 0.01077 0.01608 0.01934 0.01957 0.02040 0.02062 0.02092 0.02107 0.02126 0.02149 0.02182 0.03115 0.04209 0.04445 0.04780 0.04992 0.05256 0.05290 0.05333 0.05405 0.05423 0.05452 0.05493 0.05506 0.05551 0.05561 0.05743 0.06048 0.06444 0.09916 0.10185 0.10594 0.12814 0.14130 0.14653 0.15053 0.15408 0.15785 0.15867 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16081 0.16086 0.16213 0.16304 0.16567 0.19761 0.21985 0.22928 0.24023 0.24896 0.25195 0.26232 0.27157 0.27308 0.27900 0.28141 0.28495 0.28783 0.29558 0.30178 0.31754 0.32711 0.32778 0.33347 0.33863 0.33944 0.34109 0.34199 0.34243 0.34298 0.34312 0.34353 0.34368 0.34386 0.34398 0.34398 0.34404 0.34437 0.34443 0.34557 0.34633 0.34926 0.35165 0.35545 0.36378 0.39282 0.41165 0.41293 0.44775 0.45320 0.45411 0.47082 0.48339 RFO step: Lambda=-4.19263947D-07. 1 2 3 0.00200081 0.00000233 0.00000000 0.00000156 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.65783 2.76511 2.97601 2.92825 2.95936 2.92937 2.96939 2.94414 2.93945 2.93098 2.10023 2.09536 2.69325 2.67308 2.08853 2.08878 2.09153 2.09070 2.08799 2.08584 2.09081 2.09221 2.09087 2.09216 2.09183 2.08276 2.09256 2.08803 2.08622 2.65464 2.07126 2.67586 2.06793 2.67816 2.06834 2.67135 2.06828 2.09357 2.09358 2.07884 2.04679 1.95910 1.85272 1.95260 1.87157 1.95648 1.86367 1.85394 1.95332 1.97829 1.87310 1.88863 1.91166 2.15160 1.86041 1.86313 1.86167 1.86579 1.83975 2.09890 2.14530 2.03810 1.94621 1.92962 1.92895 1.88148 1.88379 1.89194 1.93359 1.91730 1.96751 1.87714 1.88275 1.88254 1.93712 1.93933 1.93337 1.88469 1.88423 1.88296 1.93358 1.92066 1.96441 1.88019 1.88396 1.87814 1.91645 1.94659 1.95694 1.88684 1.88174 1.87259 2.13022 2.09296 2.06001 2.13378 2.09373 2.05567 2.09278 2.11923 2.07118 2.08613 2.08218 2.11487 2.01578 2.18210 2.08530 1.94413 1.94428 1.83601 1.91007 1.91415 1.91390 3.14126 0.00309 1.06585 -1.07228 3.13848 1.25984 -2.86594 -0.90617 -2.98384 -0.82645 1.13332 -0.95725 1.20015 -3.12327 0.92191 -2.26636 -1.10626 1.98866 3.13692 -0.05135 -0.98825 -3.08121 1.10718 1.10909 -0.98387 -3.07866 -3.07400 1.11623 -0.97857 -2.95305 -0.88158 1.21839 1.11164 -3.10008 -1.00011 -0.93311 1.13836 -3.04485 -2.84948 1.27687 -0.68465 1.39470 -0.76213 -2.72365 -0.77792 -2.93475 1.38691 1.12862 -0.96884 -3.06163 -3.06254 1.12319 -0.96960 -1.00104 -3.09850 1.09189 0.95869 3.03606 -1.15246 -1.06874 1.00864 3.10330 -3.11523 -1.03785 1.05681 -3.03264 -0.94146 1.15910 -0.98120 1.10998 -3.07265 1.05551 -3.13649 -1.03593 3.10773 -0.03233 0.01003 -3.13004 -3.10601 0.03881 -0.00957 3.13525 -0.00331 3.13980 3.13679 -0.00329 0.00241 -3.13838 3.14085 0.00006 3.14052 -0.00429 -0.00255 3.13583 -3.14041 0.00473 0.00037 -3.13767 0.00005 0.00006 0.00003 0.00005 -0.00009 0.00008 0.00012 -0.00003 0.00001 0.00002 0.00002 0.00005 0.00000 0.00005 0.00000 0.00004 0.00001 0.00004 0.00003 0.00001 0.00001 0.00002 0.00006 0.00002 0.00002 0.00007 0.00003 0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00008 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00014 0.00016 -0.00003 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00007 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00005 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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-0.00005 0.00004 -0.00047 -0.00008 -0.00059 0.00002 0.00029 0.00012 0.00039 -0.00018 -0.00023 0.00032 0.00027 0.00009 0.00002 -0.00017 -0.00025 0.00029 0.00039 0.00034 0.00044 -0.00024 -0.00035 -0.00016 -0.00027 0.00012 0.00013 0.00013 0.00006 -0.00023 0.00020 0.00021 -0.00006 0.00002 0.00009 0.00006 0.00012 0.00001 0.00010 0.00001 0.00011 0.00003 0.00012 0.00006 0.00001 0.00005 0.00005 0.00013 0.00005 0.00008 0.00014 0.00008 0.00011 -0.00002 0.00004 0.00007 0.00006 -0.00004 0.00003 0.00006 0.00008 0.00008 0.00009 0.00008 0.00001 -0.00012 -0.00017 -0.00021 0.00000 -0.00012 0.00062 -0.00019 -0.00008 0.00043 -0.00009 -0.00010 -0.00005 -0.00012 -0.00012 -0.00009 0.00012 0.00031 -0.00007 -0.00015 -0.00035 0.00046 -0.00011 0.00000 0.00002 -0.00032 0.00014 0.00009 0.00009 0.00008 -0.00001 0.00006 0.00009 0.00001 -0.00024 -0.00007 -0.00011 0.00010 -0.00001 0.00005 0.00005 0.00028 -0.00006 -0.00031 -0.00004 0.00017 -0.00004 0.00017 0.00001 -0.00027 -0.00002 0.00008 0.00003 0.00006 -0.00009 0.00003 0.00002 0.00011 -0.00013 0.00009 0.00001 -0.00010 0.00010 -0.00007 -0.00003 0.00017 -0.00001 -0.00016 0.00004 0.00002 0.00024 -0.00021 -0.00006 -0.00002 0.00029 0.00008 0.00029 0.00050 0.00038 0.00132 0.00157 0.00140 0.00096 0.00121 0.00105 0.00061 0.00087 0.00070 -0.00135 -0.00124 -0.00093 -0.00083 -0.00098 -0.00087 0.00094 0.00076 0.00084 0.00058 0.00039 0.00048 0.00115 0.00096 0.00104 0.00152 0.00168 0.00141 0.00125 0.00140 0.00113 0.00116 0.00132 0.00104 -0.00303 -0.00310 -0.00303 -0.00309 -0.00316 -0.00309 -0.00319 -0.00326 -0.00319 -0.00125 -0.00111 -0.00116 -0.00084 -0.00070 -0.00076 -0.00107 -0.00093 -0.00099 -0.00187 -0.00178 -0.00207 -0.00195 -0.00186 -0.00215 -0.00177 -0.00168 -0.00197 0.00013 0.00023 0.00008 -0.00006 0.00004 -0.00010 -0.00027 -0.00017 -0.00032 0.00040 0.00015 0.00029 0.00004 -0.00045 -0.00050 -0.00035 -0.00041 -0.00014 -0.00026 0.00010 -0.00001 0.00027 0.00023 0.00032 0.00029 -0.00016 0.00004 -0.00004 0.00016 0.00012 -0.00010 0.00015 -0.00007 2.65795 2.76524 2.97614 2.92831 2.95912 2.92956 2.96960 2.94408 2.93947 2.93108 2.10028 2.09548 2.69326 2.67318 2.08854 2.08889 2.09156 2.09082 2.08805 2.08585 2.09086 2.09226 2.09100 2.09222 2.09192 2.08290 2.09264 2.08814 2.08620 2.65469 2.07134 2.67593 2.06789 2.67820 2.06840 2.67144 2.06835 2.09366 2.09367 2.07884 2.04667 1.95893 1.85251 1.95259 1.87146 1.95710 1.86348 1.85386 1.95374 1.97820 1.87300 1.88858 1.91154 2.15148 1.86032 1.86325 1.86198 1.86572 1.83959 2.09855 2.14576 2.03799 1.94621 1.92963 1.92863 1.88162 1.88388 1.89203 1.93368 1.91729 1.96757 1.87723 1.88276 1.88230 1.93704 1.93922 1.93347 1.88467 1.88428 1.88301 1.93386 1.92061 1.96410 1.88015 1.88412 1.87810 1.91663 1.94660 1.95667 1.88683 1.88182 1.87262 2.13028 2.09287 2.06003 2.13380 2.09384 2.05554 2.09287 2.11924 2.07107 2.08623 2.08211 2.11485 2.01595 2.18209 2.08514 1.94417 1.94430 1.83624 1.90987 1.91408 1.91388 3.14155 0.00317 1.06614 -1.07178 3.13886 1.26116 -2.86438 -0.90477 -2.98288 -0.82523 1.13437 -0.95663 1.20102 -3.12257 0.92056 -2.26760 -1.10719 1.98783 3.13594 -0.05222 -0.98730 -3.08045 1.10802 1.10967 -0.98348 -3.07819 -3.07285 1.11719 -0.97752 -2.95153 -0.87990 1.21980 1.11288 -3.09868 -0.99898 -0.93195 1.13968 -3.04381 -2.85251 1.27377 -0.68768 1.39161 -0.76529 -2.72674 -0.78112 -2.93802 1.38371 1.12738 -0.96995 -3.06279 -3.06338 1.12248 -0.97036 -1.00211 -3.09943 1.09091 0.95681 3.03428 -1.15454 -1.07069 1.00678 3.10115 -3.11700 -1.03953 1.05484 -3.03251 -0.94123 1.15918 -0.98126 1.11002 -3.07275 1.05524 -3.13666 -1.03625 3.10814 -0.03218 0.01031 -3.13000 -3.10645 0.03831 -0.00992 3.13484 -0.00345 3.13954 3.13689 -0.00331 0.00268 -3.13815 3.14117 0.00034 3.14036 -0.00425 -0.00259 3.13598 -3.14029 0.00463 0.00053 -3.13774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000030 0.008419 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.159426e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 16 15 16 4 5 6 7 4 8 9 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 13 34 14 35 15 36 15 37 38 39 40 1.4065 1.4632 1.5748 1.5496 1.566 1.5502 1.5713 1.558 1.5555 1.551 1.1114 1.1088 1.4252 1.4145 1.1052 1.1053 1.1068 1.1064 1.1049 1.1038 1.1064 1.1071 1.1064 1.1071 1.107 1.1022 1.1073 1.1049 1.104 1.4048 1.0961 1.416 1.0943 1.4172 1.0945 1.4136 1.0945 1.1079 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 15 4 4 4 5 5 6 4 4 4 8 8 9 2 2 2 3 3 17 2 2 11 2 2 2 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 5 5 13 5 5 14 11 11 15 12 12 15 1 1 13 1 1 1 38 38 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 6 7 6 7 7 8 9 10 9 10 10 3 17 18 17 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 15 36 36 15 37 37 13 14 14 38 39 40 39 40 40 117.2726 112.2479 106.1531 111.8755 107.2332 112.0982 106.7803 106.2232 111.9168 113.3475 107.3206 108.2105 109.5301 123.2777 106.5939 106.7495 106.666 106.902 105.4099 120.2581 122.9168 116.7745 111.5096 110.5589 110.5206 107.8009 107.9334 108.4002 110.7866 109.8531 112.73 107.5522 107.8734 107.8618 110.9886 111.1152 110.774 107.9845 107.9586 107.8857 110.7862 110.0459 112.5523 107.7272 107.9428 107.6095 109.8047 111.5313 112.1242 108.1082 107.8158 107.2913 122.0526 119.9177 118.0297 122.2569 119.9617 117.7812 119.9074 121.4228 118.6697 119.5265 119.3002 121.1733 115.4956 125.025 119.4791 111.3904 111.3989 105.1955 109.4391 109.6725 109.6585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 16 16 15 15 15 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 2 2 12 12 2 2 11 11 5 5 34 34 5 5 35 35 11 11 36 36 12 12 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 38 39 40 3 17 18 3 17 18 3 17 18 11 12 11 12 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 14 35 14 35 15 36 15 36 15 37 15 37 1 14 1 14 1 13 1 179.9809 0.1769 61.0687 -61.4374 179.8218 72.1838 -164.2065 -51.92 -170.9616 -47.3519 64.9347 -54.8462 68.7635 -178.9499 52.8217 -129.8526 -63.3841 113.9416 179.7322 -2.9421 -56.6223 -176.5402 63.437 63.5462 -56.3716 -176.3945 -176.1271 63.9551 -56.0678 -169.1972 -50.5108 69.8088 63.6921 -177.6215 -57.3019 -53.4632 65.2232 -174.4572 -163.2632 73.1595 -39.2276 79.9106 -43.6667 -156.0539 -44.5717 -168.149 79.4639 64.6654 -55.5103 -175.4183 -175.4705 64.3538 -55.5542 -57.3555 -177.5312 62.5608 54.9286 173.9535 -66.0312 -61.2341 57.7908 177.8061 -178.4895 -59.4646 60.5507 -173.7576 -53.9417 66.4114 -56.2188 63.5971 -176.0499 60.4764 -179.7077 -59.3547 178.06 -1.8526 0.5745 -179.3382 -177.9611 2.2237 -0.5484 179.6364 -0.1897 179.8972 179.7245 -0.1886 0.1384 -179.8159 179.9574 0.0032 179.9386 -0.2458 -0.1459 179.6696 -179.9321 0.2712 0.0213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,9,10,6,7,16,11,12,13,14,4,5,15,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:40OCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s11;s12;s1s13s14;s1;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701278 0.000000 6.680798 2.699426 0.000000 6.415383 1.553809 1.554366 0.000000 4.175224 1.529010 3.299470 2.553086 0.000000 6.271191 1.552324 3.980277 2.506328 2.467612 0.000000 6.513667 1.537860 3.187365 2.543082 2.550895 2.491454 0.000000 7.513400 3.956735 1.550073 2.494237 4.509994 4.966452 4.639024 0.000000 7.782851 3.375024 1.542062 2.557611 4.239687 4.639937 3.138362 2.500191 0.000000 5.582490 3.136535 1.535442 2.572313 3.008766 4.594470 3.623971 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3.770756 3.765006 1.786600 1.785308 0.000000 7.168266 4.180710 2.210487 2.781613 4.468620 5.052472 5.193586 1.106410 3.489151 2.746710 4.256843 5.539802 5.167051 6.284208 6.121332 8.296674 3.274268 2.349101 4.809018 6.038026 5.350883 6.191230 5.365704 5.172505 0.000000 8.529156 4.275948 2.212650 2.705223 5.121704 4.962525 4.992860 1.107148 2.792879 3.498417 5.253354 6.243595 6.413275 7.263971 7.337411 9.609534 2.559447 2.708634 4.890119 6.041312 4.878618 6.054303 4.785238 5.088529 1.790630 0.000000 8.298025 4.906600 2.207779 3.488199 5.410049 5.990725 5.453484 1.106442 2.713387 2.786748 5.574023 6.257605 6.502393 7.110970 7.219363 9.244467 3.773191 3.592506 6.019447 6.976492 6.101041 6.541495 5.441690 5.183158 1.789765 1.789534 0.000000 8.956277 3.827160 2.206259 2.808593 5.030005 4.711676 3.661261 2.760549 1.107125 3.509802 5.814932 5.802311 7.069148 7.068889 7.626843 9.764033 2.421814 3.667441 5.201203 5.614720 4.385183 4.712292 3.113356 3.588819 3.800892 2.586022 3.057368 0.000000 8.660461 4.507211 2.196656 3.546702 5.282913 5.765007 4.304043 2.720069 1.106951 2.773597 6.036918 5.789738 7.070718 6.867650 7.445708 9.340195 3.681903 4.306282 6.232901 6.593373 5.713641 5.355557 4.113882 3.775325 3.727682 3.121570 2.454896 1.788122 0.000000 7.994668 3.318604 2.224706 2.921185 4.259607 4.564441 2.682187 3.498183 1.102152 2.818385 5.326495 4.638108 6.437589 5.884435 6.681947 8.594376 3.049464 3.957756 5.273978 5.229168 4.500200 3.670758 2.475317 2.154120 4.380878 3.821663 3.739849 1.786696 1.782769 0.000000 6.621910 4.297928 2.189895 3.556961 4.278340 5.772157 4.581901 2.717342 2.777256 1.107335 4.695633 4.607099 5.341696 5.269716 5.605978 7.296395 4.342965 3.903406 6.027205 6.485655 6.188565 5.519094 4.986948 3.923232 3.024803 3.757708 2.522767 3.788061 2.552801 3.161733 0.000000 5.147963 3.367008 2.210081 2.836324 2.938984 4.712139 4.164286 2.804299 3.514594 1.104939 3.009299 3.497209 3.614293 4.039869 4.089728 6.047792 3.876655 2.811724 4.764389 5.371324 5.367284 4.983634 4.801886 3.808645 2.575188 3.810825 3.198842 4.379579 3.796521 3.839669 1.790995 0.000000 5.634947 3.020253 2.216787 2.941424 2.869295 4.581600 3.110903 3.503776 2.801918 1.103979 3.685006 2.958910 4.399162 3.812665 4.456111 6.220229 3.851955 3.513752 5.033966 5.093593 5.115052 3.902452 3.777712 2.387895 3.792958 4.383175 3.789448 3.830656 3.133038 2.632794 1.786900 1.778988 0.000000 4.537612 2.780208 3.889349 2.889586 2.188792 2.989827 4.290536 4.328112 5.292208 3.941139 1.096065 3.421122 2.149855 3.909067 3.423557 5.841471 3.677468 2.139873 2.392950 3.499254 3.913388 4.723434 4.940023 4.722592 3.769458 4.722913 5.289853 5.669944 6.073137 5.526626 4.928398 3.256475 4.203011 0.000000 4.650266 2.825552 4.469563 4.072949 2.178197 3.853425 2.510869 5.917908 4.922793 3.914468 3.421470 1.094303 3.902847 2.155699 3.422098 4.939382 4.840852 4.620250 4.554673 3.649448 4.600553 2.298512 3.591150 2.258405 6.064845 6.540338 6.519685 5.649709 5.625027 4.271311 4.773568 4.035722 2.998171 4.344204 0.000000 2.566424 4.764872 5.759385 5.135509 3.471379 5.096922 6.034642 6.179466 7.193525 5.179855 2.185081 3.903328 1.094521 3.429157 2.166768 4.025903 6.067816 4.481961 4.591567 5.201844 6.151133 6.233860 6.921469 6.224574 5.437252 6.814025 6.923666 7.795795 7.799731 7.321326 5.978406 4.210475 5.273622 2.490703 4.997135 0.000000 2.795676 4.776494 6.153328 5.868820 3.457031 5.631123 4.912697 7.369375 6.910355 5.152388 3.907568 2.172525 3.446613 1.094485 2.190423 2.592809 6.818731 6.059239 5.995098 5.288946 6.591150 4.654547 6.013096 4.624986 7.212242 8.165567 7.892843 7.763087 7.441788 6.409852 5.845708 4.835570 4.366954 5.003422 2.461719 4.344040 0.000000 2.133284 6.693133 7.562931 7.494213 5.215845 7.573135 7.073648 8.497352 8.504654 6.300104 5.119204 4.229107 4.092376 2.876078 2.772763 1.107869 8.550856 7.448720 7.698762 7.331125 8.605428 6.962632 8.169115 6.699391 8.119982 9.423267 8.879736 9.448305 8.849401 8.177357 6.752390 5.718066 5.742378 6.112184 4.727837 4.523222 2.385187 0.000000 2.133395 6.687433 8.167047 7.756098 5.222353 7.234820 7.074573 9.194790 9.114827 7.138660 5.122374 4.233566 4.094046 2.878994 2.775518 1.107877 8.723081 7.692851 7.348761 6.758462 8.284367 6.724499 8.172911 6.934312 8.818853 9.994715 9.752352 9.943792 9.644616 8.710555 7.799553 6.566597 6.523807 6.113313 4.732166 4.522392 2.386186 1.808791 0.000000 2.048178 7.693754 8.770442 8.509210 6.151775 8.313849 8.286353 9.570364 9.869162 7.614245 5.718398 5.373707 4.436067 3.964961 3.329435 1.100072 9.547470 8.275085 8.252501 7.994233 9.401848 8.111696 9.382445 8.087130 9.036206 10.441515 10.040872 10.746039 10.284680 9.620820 8.136982 6.869371 7.187527 6.585771 6.036456 4.497149 3.686688 1.805019 1.804869 0.000000 0.9070405 0.2752052 0.2557536 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= 202 203 203 204 204 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9633 LenP2D= 31480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.873955846819 -659.996717123742 -0.122761276923 -660.250853647238 -0.254136523496 -660.253866414213 -0.003012766975 -660.281620438602 -0.027754024389 -660.282352885420 -0.000732446819 -660.282380051778 -0.000027166358 -660.282398979782 -0.000018928004 -660.282536224352 -0.000137244569 -660.282536787300 -0.000000562948 -660.282536828143 -0.000000040843 -660.282537268389 -0.000000440247 -660.282537284958 -0.000000016568 -660.282537285460 -0.000000000502 -660.282537285595 -0.000000000135 -660.282537285614 -0.000000000019 -660.282537285626 -0.000000000013 -660.282537286 17 6.574870190510e+02 -3.857489606061e+03 1.378175034652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08024698e-01 -1.01662194e-01 -5.28054064e-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 39 40 8 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 1 1 1 1 1 1 0.008214139 0.004533615 0.006350100 -0.002865749 -0.005354206 -0.000184366 -0.004375998 0.003472769 0.002429182 -0.002025655 -0.000546456 0.005745424 -0.007304042 -0.002853496 -0.000077286 0.000009132 -0.001661357 -0.000105557 0.001079457 0.002375864 -0.002869748 0.001415250 -0.000506089 -0.002585435 0.001998537 0.000338590 -0.004176150 0.003489497 0.000646352 -0.000520879 -0.004403768 -0.002128237 0.005457013 -0.000929833 -0.003522799 -0.006548574 -0.002113882 -0.001772764 -0.001470058 0.001917818 -0.000532162 -0.003226161 0.000872993 0.004159902 0.012549378 0.004669396 0.004779348 0.011751769 -0.001329800 -0.001182218 -0.000172532 -0.000976477 0.000388954 -0.000631347 0.001588335 0.002453474 0.007181419 0.005088952 -0.003640181 -0.003109632 -0.008676698 -0.002611488 -0.000881192 0.004446132 -0.005542903 -0.001965201 -0.005897323 -0.001922763 0.001359294 0.004375738 -0.001953332 -0.002773740 0.005408276 0.000307226 0.006595255 -0.007017607 -0.005249760 0.002523448 -0.001917259 0.006758193 -0.004292834 -0.007106704 -0.005024470 0.002521101 -0.002013541 0.008086974 -0.001199247 -0.002320283 0.001555232 -0.002645539 -0.004721541 0.007417657 -0.002696964 0.003082551 0.000680300 0.004192066 0.002576694 -0.001535635 -0.003675457 -0.000154530 0.000142499 0.002532486 -0.001500910 -0.000303320 -0.002081130 0.002908930 0.001907205 0.003281510 0.004884292 0.000215729 -0.005433306 0.000243969 0.003639101 -0.008875901 0.003713800 -0.006328608 -0.006159724 0.005667713 0.000313260 -0.006111484 0.012549378 0.004128864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -660.292523123909 -660.292669906254 -0.000146782345 -660.292602287015 0.000067619239 -660.292601311255 0.000000975760 -660.292603184542 -0.000001873287 -660.292603237850 -0.000000053308 -660.292603281921 -0.000000044071 -660.292603284201 -0.000000002279 -660.292603284515 -0.000000000314 -660.292603284549 -0.000000000034 -660.292603284537 0.000000000012 -660.292603285 11 6.566910290863e+02 -3.815740540526e+03 1.357768544646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85936 0.94516 0.90193 1.00291 1.28483 1.14103 0.20373 0.45984 0.33665 1.17439 0.81390 0.72192 0.54652 0.84910 0.85094 0.85905 0.04499 0.00438 -0.01262 1.17442 0.81404 0.72634 0.48163 0.85248 0.84602 0.84686 -0.02862 0.02412 -0.03870 1.17436 0.81406 0.72175 0.67489 0.88243 0.86762 0.88393 0.16354 0.06313 0.16722 1.17440 0.81388 0.75085 0.43694 0.88687 0.78698 0.90379 -0.12212 0.15337 -0.29451 1.17430 0.81420 0.72575 0.71131 0.91926 0.87015 0.90173 0.23379 0.16571 0.20602 1.17425 0.81422 0.72269 0.72584 0.91710 0.91366 0.87606 0.24875 0.22976 0.15921 1.17430 0.81422 0.72562 0.70804 0.90485 0.89846 0.88856 0.22201 0.20861 0.18751 1.17428 0.81424 0.72473 0.70643 0.89005 0.91565 0.89246 0.19676 0.22306 0.19264 1.17426 0.81422 0.72312 0.71967 0.89189 0.89678 0.91348 0.14803 0.19537 0.24183 1.17437 0.81401 0.74958 0.54929 0.90947 0.78274 0.92524 0.12127 0.22674 0.14366 1.17437 0.81395 0.74674 0.58838 0.90012 0.78438 0.93317 0.04627 0.24046 0.19119 1.17434 0.81407 0.74685 0.56194 0.90554 0.80338 0.92015 0.08044 0.24041 0.14873 1.17431 0.81407 0.74284 0.54648 0.91541 0.81541 0.90755 0.11449 0.26179 0.09532 1.17447 0.81402 0.77487 0.33064 0.76894 0.80718 0.95280 -0.03482 0.17457 -0.07923 1.17435 0.81432 0.74810 0.68556 0.85077 0.96352 0.82076 0.15890 0.19396 0.12713 0.51369 0.29913 0.51701 0.29235 0.51304 0.27075 0.51066 0.26583 0.51159 0.28152 0.51174 0.27521 0.51209 0.26837 0.51427 0.27286 0.51178 0.27569 0.51159 0.27818 0.51142 0.27832 0.51175 0.28355 0.51130 0.28319 0.51598 0.25145 0.51150 0.28986 0.51105 0.26052 0.51373 0.26698 0.51833 0.25487 0.51947 0.23496 0.51241 0.24177 0.51626 0.24866 0.51187 0.26893 0.51188 0.26917 0.51329 0.24325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 H H H H H H -0.267783 0.147435 0.301410 -0.412952 0.509553 -0.722226 -0.781536 -0.732172 -0.730307 -0.718648 -0.396354 -0.419026 -0.395842 -0.387668 0.316579 -0.537365 0.187185 0.190638 0.216210 0.223511 0.206888 0.213046 0.219542 0.212868 0.212533 0.210230 0.210261 0.204695 0.205519 0.232565 0.198638 0.228423 0.219288 0.226803 0.245570 0.245812 0.235074 0.219199 0.218947 0.243459 0.00000 1.41517423e-01 -9.42295655e-02 -5.67742885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3597 -0.2395 -1.4431 1.5064 -91.0666 -102.5689 -97.1919 2.5224 -8.1960 -0.0413 5.8758 -5.6264 -0.2494 2.5224 -8.1960 -0.0413 101.7146 -2.1253 11.8249 5.9233 6.2321 -32.9422 17.6909 -1.8377 -2.6728 -1.3878 -4075.8617 -1144.1935 -722.0438 127.3048 -237.1636 22.9176 -16.7891 -72.2163 -7.7001 -936.1327 -895.5791 -324.0898 -30.5007 -21.0390 13.2196 0 -660.2926033 3.796E-9 2.51E-5 4.3685434,-4.1831216,-0.1854218,1.8753131,-6.093508,-0.0306932 C01 [X(C15H24O1)] 0.1415174 -0.0942296 -0.5677429 @ 0.000000222 0.000019843 0.000034369 0.000010077 -0.000034642 0.000020483 0.000020938 0.000003012 -0.000027026 0.000013343 -0.000044039 0.000050864 -0.000009124 -0.000024613 0.000006389 0.000010313 0.000069693 0.000001765 -0.000058442 -0.000026414 0.000013477 0.000013916 -0.000006711 -0.000051102 -0.000044592 0.000018933 0.000042756 -0.000029461 0.000021417 -0.000023112 -0.000015241 -0.000009625 -0.000005940 0.000013579 -0.000008400 -0.000014828 -0.000045078 -0.000003505 -0.000024654 -0.000021962 0.000006955 0.000005921 0.000053330 -0.000008131 0.000034758 0.000029280 0.000013353 0.000031619 0.000010051 -0.000033168 0.000050013 0.000012735 0.000007217 0.000046115 -0.000003846 0.000017910 0.000008267 0.000032657 -0.000022975 -0.000009390 -0.000015110 0.000024103 -0.000012727 0.000015046 -0.000042450 -0.000012286 -0.000034964 0.000009525 -0.000008513 -0.000029397 -0.000006493 -0.000012962 0.000017731 -0.000003028 0.000000386 -0.000008740 -0.000013279 -0.000000874 -0.000022874 0.000052908 -0.000016586 -0.000023246 -0.000002922 -0.000001441 -0.000014656 0.000014049 -0.000013688 0.000065142 -0.000036797 -0.000033346 0.000005351 0.000030247 -0.000017725 0.000022352 0.000014256 0.000015408 -0.000019652 -0.000001074 0.000009821 -0.000030762 0.000001507 0.000015166 0.000035195 -0.000009707 0.000019558 0.000018048 0.000021807 0.000007740 0.000015129 0.000003022 -0.000026697 -0.000000846 0.000007148 -0.000039752 -0.000000436 -0.000020336 -0.000031076 0.000013993 0.000001403 -0.000031149 196.15989999999994 AuxInfo=1/0/N:8,9,10,6,7,16,11,12,13,14,4,5,15,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:40OCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s11;s12;s1s13s14;s1;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000221573 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:8,9,10,6,7,16,11,12,13,14,4,5,15,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:40OCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s11;s12;s1s13s14;s1;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-477.inp" -scrdir="/scratch/" chk=000221573-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 000221573 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 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000436 0.000108 0.054750 0.015863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.082708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.9883674093 208 480 208 61 61 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,9,10,6,7,16,11,12,13,14,4,5,15,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:40OCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s11;s12;s1s13s14;s1;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.818502 0.000000 6.955384 2.768541 0.000000 6.569755 1.574837 1.571336 0.000000 4.270955 1.549564 3.431122 2.594059 0.000000 6.408859 1.566024 4.017926 2.510931 2.508273 0.000000 6.608948 1.550153 3.272120 2.588872 2.571267 2.501420 0.000000 7.721666 3.998054 1.557971 2.502852 4.579499 4.966326 4.732696 0.000000 8.153146 3.499533 1.555490 2.591000 4.451118 4.690613 3.322140 2.507948 0.000000 5.954274 3.223862 1.551009 2.608918 3.198914 4.698926 3.663701 2.518574 2.537369 0.000000 3.687976 2.580316 3.961247 3.110269 1.425209 3.092712 3.904114 4.702654 5.278164 3.681887 0.000000 3.768488 2.604671 4.287944 3.774552 1.414534 3.581808 2.912833 5.583937 5.074202 3.666948 2.418361 0.000000 2.388020 3.886652 5.085291 4.450957 2.475810 4.375843 5.045291 5.747340 6.424865 4.465935 1.404776 2.808896 0.000000 2.501731 3.913254 5.355529 4.952764 2.478715 4.747216 4.326244 6.503957 6.266337 4.460996 2.813329 1.416006 2.445123 0.000000 1.406465 4.416639 5.695070 5.227815 2.867835 5.072499 5.221269 6.574271 6.860980 4.812100 2.442790 2.444661 1.417222 1.413620 0.000000 1.463233 6.696292 7.850564 7.574399 5.169849 7.369617 7.218049 8.750490 8.891520 6.720075 4.892135 4.306790 3.724941 2.891815 2.450557 0.000000 7.594923 2.171408 2.169327 1.111392 3.503755 2.577861 2.862486 2.802814 2.664104 3.521767 4.040742 4.671462 5.424875 5.924799 6.239783 8.603282 0.000000 6.268778 2.171650 2.170641 1.108817 2.731598 2.732384 3.515909 2.515687 3.482617 2.982087 2.694624 4.072485 3.992810 5.045102 5.013016 7.425934 1.766234 0.000000 6.276138 2.223309 4.278813 2.727479 2.792550 1.105201 3.486488 4.936140 5.204011 4.960407 2.830705 4.043534 4.075147 5.011586 5.025950 7.395266 2.839515 2.486300 0.000000 6.205180 2.211319 4.918475 3.493956 2.718233 1.105335 2.773660 5.979294 5.526316 5.395250 3.367750 3.451434 4.437096 4.510130 4.926710 7.047739 3.636113 3.724922 1.786101 0.000000 7.505259 2.211919 4.225964 2.771743 3.485679 1.106791 2.706845 5.096264 4.610360 5.184201 4.132852 4.505982 5.454850 5.755565 6.156268 8.441859 2.373272 3.155992 1.788783 1.794177 0.000000 6.550662 2.200970 4.346782 3.545983 2.862542 2.684566 1.106352 5.801781 4.402474 4.588521 4.214008 2.873424 5.212148 4.200737 5.212675 7.033985 3.792488 4.348198 3.737769 2.494908 2.948901 0.000000 7.673327 2.187963 3.406868 2.755923 3.523451 2.770304 1.104919 4.742365 3.087566 4.167976 4.745921 4.011371 5.986071 5.426575 6.276096 8.318097 2.595174 3.774286 3.766560 3.191401 2.514100 1.783863 0.000000 6.529768 2.223411 3.095675 2.952334 2.840777 3.495981 1.103781 4.648355 2.977099 3.147888 4.203772 2.843057 5.198739 4.173704 5.191548 7.008689 3.404776 3.917895 4.388355 3.770757 3.765006 1.786600 1.785308 0.000000 7.168266 4.180710 2.210487 2.781613 4.468620 5.052472 5.193587 1.106410 3.489151 2.746710 4.256843 5.539802 5.167051 6.284207 6.121332 8.296674 3.274268 2.349101 4.809018 6.038026 5.350884 6.191230 5.365705 5.172505 0.000000 8.529156 4.275947 2.212651 2.705223 5.121704 4.962526 4.992861 1.107148 2.792879 3.498417 5.253354 6.243595 6.413275 7.263971 7.337411 9.609534 2.559447 2.708633 4.890119 6.041313 4.878618 6.054303 4.785238 5.088529 1.790630 0.000000 8.298025 4.906600 2.207780 3.488199 5.410049 5.990725 5.453484 1.106441 2.713387 2.786749 5.574024 6.257605 6.502394 7.110970 7.219364 9.244467 3.773190 3.592506 6.019447 6.976492 6.101041 6.541495 5.441690 5.183157 1.789765 1.789533 0.000000 8.956277 3.827159 2.206259 2.808592 5.030005 4.711676 3.661261 2.760549 1.107125 3.509802 5.814932 5.802311 7.069148 7.068889 7.626843 9.764032 2.421813 3.667440 5.201203 5.614720 4.385183 4.712292 3.113356 3.588819 3.800891 2.586022 3.057368 0.000000 8.660460 4.507210 2.196656 3.546702 5.282913 5.765006 4.304042 2.720068 1.106951 2.773597 6.036917 5.789738 7.070718 6.867649 7.445708 9.340194 3.681903 4.306281 6.232900 6.593373 5.713641 5.355557 4.113882 3.775324 3.727682 3.121570 2.454895 1.788122 0.000000 7.994668 3.318604 2.224705 2.921185 4.259606 4.564441 2.682188 3.498182 1.102151 2.818385 5.326495 4.638108 6.437589 5.884435 6.681947 8.594376 3.049464 3.957755 5.273978 5.229169 4.500200 3.670759 2.475317 2.154120 4.380877 3.821662 3.739849 1.786696 1.782768 0.000000 6.621910 4.297928 2.189895 3.556962 4.278340 5.772157 4.581901 2.717342 2.777257 1.107335 4.695634 4.607099 5.341696 5.269715 5.605979 7.296395 4.342965 3.903406 6.027206 6.485656 6.188566 5.519094 4.986949 3.923232 3.024804 3.757708 2.522768 3.788061 2.552801 3.161733 0.000000 5.147963 3.367007 2.210081 2.836324 2.938984 4.712139 4.164285 2.804299 3.514594 1.104938 3.009299 3.497208 3.614294 4.039869 4.089729 6.047792 3.876654 2.811723 4.764389 5.371324 5.367283 4.983633 4.801886 3.808644 2.575188 3.810824 3.198843 4.379579 3.796520 3.839668 1.790995 0.000000 5.634947 3.020253 2.216785 2.941423 2.869294 4.581600 3.110902 3.503776 2.801918 1.103979 3.685006 2.958910 4.399162 3.812664 4.456111 6.220229 3.851955 3.513752 5.033966 5.093593 5.115052 3.902451 3.777711 2.387895 3.792957 4.383174 3.789448 3.830656 3.133038 2.632794 1.786900 1.778988 0.000000 4.537612 2.780207 3.889349 2.889585 2.188792 2.989827 4.290535 4.328112 5.292208 3.941139 1.096065 3.421122 2.149856 3.909066 3.423557 5.841471 3.677468 2.139873 2.392951 3.499254 3.913388 4.723434 4.940022 4.722591 3.769458 4.722913 5.289853 5.669943 6.073137 5.526626 4.928398 3.256475 4.203010 0.000000 4.650266 2.825552 4.469562 4.072949 2.178197 3.853425 2.510868 5.917908 4.922792 3.914468 3.421470 1.094303 3.902847 2.155699 3.422099 4.939382 4.840852 4.620250 4.554673 3.649448 4.600553 2.298512 3.591150 2.258405 6.064845 6.540338 6.519685 5.649709 5.625027 4.271310 4.773567 4.035722 2.998171 4.344204 0.000000 2.566424 4.764872 5.759385 5.135510 3.471379 5.096923 6.034642 6.179467 7.193526 5.179856 2.185081 3.903329 1.094521 3.429157 2.166769 4.025903 6.067817 4.481962 4.591568 5.201845 6.151133 6.233860 6.921470 6.224574 5.437253 6.814025 6.923667 7.795795 7.799732 7.321326 5.978407 4.210476 5.273623 2.490704 4.997136 0.000000 2.795676 4.776494 6.153327 5.868820 3.457030 5.631123 4.912696 7.369375 6.910355 5.152387 3.907568 2.172525 3.446613 1.094485 2.190423 2.592809 6.818731 6.059239 5.995098 5.288946 6.591149 4.654547 6.013096 4.624985 7.212242 8.165566 7.892843 7.763086 7.441787 6.409852 5.845707 4.835569 4.366954 5.003422 2.461719 4.344040 0.000000 2.133284 6.693133 7.562930 7.494214 5.215845 7.573135 7.073648 8.497352 8.504654 6.300103 5.119204 4.229107 4.092376 2.876078 2.772763 1.107869 8.550856 7.448720 7.698763 7.331125 8.605428 6.962631 8.169115 6.699391 8.119982 9.423266 8.879737 9.448304 8.849401 8.177356 6.752390 5.718066 5.742378 6.112184 4.727837 4.523222 2.385187 0.000000 2.133395 6.687434 8.167047 7.756099 5.222354 7.234821 7.074574 9.194790 9.114827 7.138660 5.122374 4.233567 4.094046 2.878994 2.775518 1.107876 8.723081 7.692851 7.348761 6.758463 8.284368 6.724499 8.172912 6.934313 8.818853 9.994715 9.752352 9.943792 9.644616 8.710556 7.799553 6.566597 6.523808 6.113314 4.732167 4.522392 2.386187 1.808790 0.000000 2.048178 7.693753 8.770441 8.509210 6.151775 8.313849 8.286352 9.570364 9.869162 7.614244 5.718397 5.373707 4.436066 3.964961 3.329434 1.100072 9.547470 8.275085 8.252501 7.994233 9.401847 8.111695 9.382445 8.087129 9.036205 10.441515 10.040872 10.746038 10.284679 9.620820 8.136982 6.869371 7.187527 6.585771 6.036456 4.497149 3.686688 1.805019 1.804868 0.000000 C15H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:8,9,10,6,7,16,11,12,13,14,4,5,15,3,2,1/E:(1,2,3)(4,5)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,12.3,13.3/rA:40OCCCC3CCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s2;s3;s3;s3;s5;s5;s11;s12;s1s13s14;s1;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9070405 0.2752052 0.2557536 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= 10440 NPrTT= 51768 LenC2= 9633 LenP2D= 31480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.905251773225 -660.021133088866 -0.115881315641 -660.265024856349 -0.243891767483 -660.266355891523 -0.001331035174 -660.292067507341 -0.025711615817 -660.292733234375 -0.000665727034 -660.292755738535 -0.000022504161 -660.292771584705 -0.000015846170 -660.292559006371 0.000212578334 -660.292559368452 -0.000000362081 -660.292559496217 -0.000000127765 -660.292559822824 -0.000000326608 -660.292559841217 -0.000000018393 -660.292559841822 -0.000000000605 -660.292559841963 -0.000000000141 -660.292559841983 -0.000000000019 -660.292559841975 0.000000000007 -660.292559842 17 6.566912374340e+02 -3.815740741656e+03 1.357768576971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 402653184 MDV= 166264199 LenX= 166264199 LenY= 166220494 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813851. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 2.87D+02 1.09D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 7.80D+01 2.12D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 3.68D-01 5.77D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 1.06D-04 1.56D-03. 53 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 5.36D-09 5.51D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 1.83D-13 2.96D-08. 1 vectors produced by pass 6 Test12= 8.97D-15 1.00D-09 XBig12= 2.62D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 537 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.481 15.676 136.749 5.629 -5.464 148.300 333.359 43.159 217.012 9.543 -23.483 291.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2852.600S Mon Dec 4 19:58:39 2017 -18.78625 -9.95590 -9.94708 -9.91418 -9.90460 -9.90033 -9.89971 -9.89699 -9.89675 -9.89583 -9.88312 -9.87805 -9.87755 -9.87265 -9.87142 -9.86626 -0.96125 -0.77402 -0.74147 -0.71382 -0.67476 -0.66603 -0.62356 -0.61618 -0.60234 -0.60151 -0.59824 -0.54352 -0.53604 -0.49274 -0.47409 -0.46247 -0.42270 -0.41936 -0.40794 -0.39848 -0.39549 -0.38951 -0.38288 -0.37360 -0.36572 -0.35937 -0.35014 -0.34582 -0.33778 -0.33019 -0.32552 -0.32422 -0.31173 -0.30881 -0.30615 -0.30010 -0.28248 -0.28057 -0.27286 -0.27044 -0.26297 -0.25724 -0.24844 -0.21943 -0.18171 -0.03162 -0.01823 0.04763 0.06709 0.09369 0.09640 0.09963 0.10297 0.10810 0.11463 0.11687 0.12922 0.13142 0.13405 0.14120 0.14384 0.15483 0.15656 0.16129 0.16629 0.16760 0.17097 0.17537 0.17788 0.17976 0.18678 0.19453 0.19825 0.20210 0.20508 0.20711 0.21631 0.22121 0.23023 0.23510 0.23678 0.24482 0.25278 0.26162 0.26844 0.27905 0.28736 0.29287 0.29709 0.30161 0.30317 0.30494 0.31516 0.32331 0.33719 0.35125 0.35457 0.36123 0.36629 0.36800 0.37606 0.38540 0.39178 0.39841 0.41262 0.41959 0.42323 0.42469 0.43219 0.43596 0.44191 0.44557 0.45993 0.46424 0.47980 0.49622 0.50291 0.51058 0.52036 0.53681 0.55585 0.55691 0.57921 0.59339 0.62587 0.63594 0.64092 0.65459 0.68069 0.70236 0.72627 0.75068 0.76100 0.79533 0.81512 0.85053 0.86952 0.87534 0.89757 0.92926 0.93772 0.96648 0.98131 0.98827 0.99151 1.01246 1.03284 1.04515 1.05340 1.05748 1.06612 1.07650 1.08859 1.09664 1.11267 1.11825 1.12625 1.14190 1.15586 1.17589 1.18677 1.18869 1.21948 1.23001 1.26198 1.27859 1.28976 1.30052 1.32175 1.33921 1.36231 1.39346 1.43330 1.49349 1.53018 1.80139 22.33415 22.51576 22.51958 22.56543 22.58933 22.60971 22.64191 22.65348 22.65768 22.66957 22.68050 22.71632 22.73670 22.74986 22.80342 41.56653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 H H H H H H -0.267785 0.147302 0.301568 -0.412914 0.509809 -0.722089 -0.781512 -0.732192 -0.730406 -0.718435 -0.396124 -0.419422 -0.395914 -0.387719 0.316611 -0.537342 0.187189 0.190652 0.216185 0.223491 0.206859 0.213012 0.219546 0.212839 0.212552 0.210236 0.210254 0.204673 0.205502 0.232570 0.198536 0.228373 0.219184 0.226774 0.245615 0.245833 0.235095 0.219193 0.218944 0.243458 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 O C C C C C C C C C C C C C C C -0.267785 0.147302 0.301568 -0.035073 0.509809 -0.075555 -0.136117 -0.099150 -0.087661 -0.072340 -0.169350 -0.173807 -0.150081 -0.152625 0.316611 0.144253 0.00000 -1.21577896e-01 1.39770230e-01 -5.63003264e-01 2.11480590e+02 1.56762826e+01 1.36749430e+02 5.62874428e+00 -5.46441413e+00 1.48300450e+02 -9.3695 -0.0009 -0.0005 -0.0003 0.8165 10.1091 41.0783 48.9648 62.6350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0452 48.7014 62.4611 94.9843 133.4443 160.7132 174.3206 205.9986 208.3689 223.2998 244.6303 246.8705 251.7183 262.2948 283.3996 291.0202 303.8733 332.0376 349.5238 358.2336 382.3455 401.5974 414.4554 423.0282 440.9769 479.8261 507.7467 518.8082 572.4014 631.8788 646.8593 735.3647 741.3133 778.2022 813.3407 827.6738 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