Gaussian 09 GINC-KIMIK2023 CBGUSER 000083289 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,8,9,13,12,11,10,7,4,5,6,3,1,2/E:(2,3)(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19819.inp" -scrdir="/scratch/" chk=000083289.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 5 6 4 5 8 9 15 16 17 18 7 19 10 20 21 22 23 24 25 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 1.4285 1.4293 1.4284 1.4295 1.5402 1.5404 1.541 1.5332 1.0973 1.0956 1.0955 1.0973 1.5192 1.0984 1.5289 1.0978 1.0969 1.0959 1.0952 1.096 1.0958 1.0958 1.0957 1.5304 1.0964 1.0969 1.5303 1.0967 1.0967 1.5301 1.0971 1.0972 1.5209 1.0965 1.0965 1.0944 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 4 5 4 4 4 5 5 8 1 1 1 3 3 15 2 2 2 3 3 17 1 1 1 2 2 7 6 6 6 10 10 20 3 3 3 22 22 23 3 3 3 25 25 26 7 7 7 11 11 28 10 10 10 12 12 30 11 11 11 13 13 32 12 12 12 14 14 34 13 13 13 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 5 8 9 8 9 9 3 15 16 15 16 16 3 17 18 17 18 18 2 7 19 7 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 110.908 110.9134 108.4099 109.5236 110.0933 109.5167 110.0796 109.2025 110.7695 108.6284 107.7452 111.3646 111.019 107.1624 110.774 107.7493 108.6153 111.019 111.361 107.1705 112.4218 107.7776 109.5382 107.7721 109.7719 109.4915 111.5344 109.5394 109.6536 109.1955 110.4564 106.3203 110.9665 112.0484 110.9658 107.5332 107.584 107.5408 111.1884 111.1503 111.1486 107.6813 107.682 107.8216 111.371 110.3337 109.4371 108.9853 109.4633 107.1523 111.2259 109.7167 109.6492 109.5814 109.3879 107.191 113.3494 109.3243 109.1922 108.9487 109.0658 106.7483 113.5482 109.3277 109.3036 108.8583 108.7565 106.8273 110.3556 110.8652 110.8791 108.1814 108.1674 108.2951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 1 2 2 2 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 15 16 2 7 19 3 17 18 1 7 19 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 10 20 21 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 56.8766 -65.7394 178.4866 -60.7798 -179.4033 61.5455 -56.8429 -178.4583 65.7628 60.7666 179.3933 -61.4265 -52.8077 68.203 -172.4729 66.6383 -172.3511 -53.0269 -173.2756 -52.265 67.0592 52.7953 172.4685 -68.1995 -66.655 53.0182 172.3502 173.2717 -67.055 52.277 -179.6031 -59.3864 60.8395 -60.8404 59.3764 179.6023 59.7677 179.9844 -59.7896 59.7271 179.677 -60.2224 -59.7296 60.2203 -179.6791 -179.9927 -60.0429 60.0577 -179.2266 59.7688 -56.5502 59.2132 -61.7914 -178.1105 -60.1456 178.8499 62.5308 178.6295 -60.2008 57.4636 -60.1655 61.0042 178.6685 56.4141 177.5838 -64.7518 -178.4496 60.143 -57.3305 59.5965 -61.8109 -179.2844 -57.2989 -178.7064 63.8201 179.0201 57.2721 -59.1773 -59.4934 178.7586 62.3092 57.7481 -63.9999 179.5507 178.9348 -59.2956 57.3137 -59.1073 62.6622 179.2715 57.0616 178.8312 -64.5595 179.981 60.1406 -60.1872 57.9504 -61.89 177.7822 -58.0932 -177.9336 61.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 7647 LenP2D= 24675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.54D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00238 0.00328 0.00362 0.00364 0.00367 0.00382 0.00490 0.00598 0.01208 0.02118 0.03462 0.03467 0.03534 0.03566 0.03592 0.03786 0.04225 0.04395 0.04781 0.04817 0.04847 0.04875 0.04879 0.05005 0.05331 0.05408 0.05487 0.05500 0.05527 0.05537 0.05542 0.05623 0.05862 0.06126 0.07674 0.08298 0.08440 0.08452 0.08469 0.08506 0.09181 0.09818 0.11655 0.11670 0.12182 0.12222 0.12276 0.12284 0.12296 0.12497 0.12821 0.15030 0.15455 0.15972 0.15991 0.16000 0.16000 0.16001 0.16007 0.16022 0.16135 0.16247 0.19530 0.20588 0.21556 0.21878 0.21909 0.22097 0.23469 0.26925 0.27914 0.27981 0.28993 0.29332 0.29398 0.29484 0.29817 0.30182 0.31231 0.33724 0.33923 0.33984 0.33999 0.34003 0.34019 0.34033 0.34050 0.34058 0.34065 0.34069 0.34085 0.34095 0.34136 0.34147 0.34153 0.34160 0.34181 0.34224 0.34270 0.34290 0.34306 0.34397 0.34766 0.35476 0.38750 0.39624 0.41598 RFO step: Lambda=-2.27874164D-08. 1 2 0.00055891 0.00000020 0.00000010 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.79067 2.76879 2.78895 2.76943 2.93640 2.93603 2.92236 2.92140 2.10635 2.08416 2.08444 2.10624 2.87720 2.11731 2.91804 2.09037 2.09111 2.09069 2.08369 2.09050 2.09236 2.09052 2.09034 2.91968 2.09123 2.09882 2.91973 2.09778 2.09853 2.92161 2.09835 2.09763 2.91776 2.09638 2.09622 2.08952 2.09106 2.09091 1.92686 1.92708 1.85936 1.92594 1.90815 1.92512 1.90738 1.93621 1.95004 1.90703 1.83926 1.91512 1.94558 1.90498 1.94812 1.83906 1.90862 1.94487 1.91661 1.90471 1.93798 1.88756 1.88992 1.89680 1.88509 1.96717 1.97617 1.88069 1.87744 1.92658 1.92656 1.87258 1.93345 1.92783 1.93318 1.89135 1.88470 1.89194 1.95075 1.93428 1.93381 1.88293 1.88300 1.87633 1.96098 1.90367 1.91220 1.91915 1.90477 1.86035 1.97725 1.90624 1.90908 1.90687 1.90625 1.85411 1.97644 1.90875 1.90846 1.90537 1.90671 1.85411 1.97301 1.90464 1.90448 1.91181 1.91197 1.85414 1.94702 1.93697 1.93687 1.88121 1.88134 1.87762 1.02257 -1.10003 3.13829 -1.05250 -3.13215 1.01430 -1.02711 -3.14077 1.09720 1.05561 3.12971 -1.01412 -0.95360 1.16432 -3.00646 1.13631 -3.02896 -0.91655 -3.01279 -0.89487 1.21753 0.95534 3.00624 -1.16434 -1.13509 0.91581 3.02841 3.01504 -1.21724 0.89536 -3.12074 -1.02493 1.07145 -1.07103 1.02479 3.12117 1.04495 3.14076 -1.04604 1.00985 3.11084 -1.09089 -1.01903 1.08195 -3.11978 3.13777 -1.04443 1.03702 -3.04395 1.10343 -0.91048 1.13371 -1.00209 -3.01600 -0.95520 -3.09100 1.17827 3.13078 -1.01979 1.01046 -1.04236 1.09025 3.12051 1.02493 -3.12564 -1.09539 -3.13510 1.01835 -1.00412 1.02427 -1.10546 -3.12792 -1.01054 -3.14027 1.12045 3.13711 1.00804 -1.01550 -1.01670 3.13742 1.11388 1.00454 -1.12452 3.13513 -3.14014 -1.00811 1.01094 -1.00918 1.12285 -3.14128 1.01149 -3.13967 -1.12062 -3.13965 1.04541 -1.04142 1.01553 -1.08260 3.11376 -1.01174 -3.10987 1.08648 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00010 -0.00006 -0.00004 -0.00001 0.00000 0.00005 -0.00001 0.00007 0.00004 0.00004 0.00006 0.00006 0.00013 0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00005 0.00003 0.00003 0.00004 0.00003 0.00002 0.00001 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00007 0.00007 0.00002 -0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00002 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0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00006 0.00002 0.00004 0.00004 0.00006 -0.00010 -0.00007 -0.00013 -0.00002 -0.00001 -0.00006 -0.00020 -0.00009 -0.00008 -0.00025 -0.00014 -0.00013 -0.00016 -0.00005 -0.00004 0.00020 0.00016 0.00014 0.00025 0.00021 0.00019 0.00015 0.00010 0.00009 0.00017 0.00016 0.00016 0.00004 0.00003 0.00003 0.00011 0.00011 0.00011 0.00017 0.00018 0.00017 0.00030 0.00031 0.00030 0.00023 0.00024 0.00024 0.00043 0.00043 0.00040 0.00039 0.00039 0.00036 0.00044 0.00044 0.00041 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00005 0.00007 0.00009 0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00003 -0.00007 -0.00009 -0.00006 -0.00004 -0.00004 -0.00006 -0.00005 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 0.00004 0.00004 0.00005 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 -0.00010 -0.00016 -0.00010 0.00000 0.00004 0.00003 0.00010 -0.00002 0.00008 0.00001 0.00002 0.00007 0.00005 0.00015 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00000 0.00003 0.00002 0.00004 0.00003 0.00002 0.00002 0.00003 0.00003 0.00004 0.00005 -0.00010 -0.00001 0.00001 -0.00002 0.00007 0.00005 0.00005 0.00009 -0.00006 -0.00006 -0.00003 0.00001 -0.00002 -0.00001 0.00009 0.00000 -0.00007 0.00001 0.00006 0.00010 0.00000 -0.00001 -0.00005 -0.00010 -0.00016 -0.00001 -0.00003 0.00005 0.00005 0.00012 -0.00003 -0.00006 -0.00002 0.00004 0.00003 0.00005 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00008 -0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00007 0.00017 0.00009 0.00015 -0.00001 0.00001 -0.00004 -0.00012 0.00004 -0.00012 -0.00006 0.00004 -0.00001 -0.00016 -0.00006 -0.00010 -0.00009 0.00001 -0.00004 0.00008 0.00005 0.00001 0.00016 0.00013 0.00009 0.00006 0.00004 0.00000 0.00030 0.00029 0.00030 0.00017 0.00015 0.00016 0.00027 0.00025 0.00026 0.00033 0.00036 0.00033 0.00041 0.00043 0.00040 0.00036 0.00038 0.00036 0.00090 0.00094 0.00083 0.00077 0.00082 0.00070 0.00090 0.00095 0.00084 -0.00009 -0.00008 -0.00011 -0.00018 -0.00017 -0.00020 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00015 -0.00016 -0.00014 -0.00016 -0.00017 -0.00015 -0.00013 -0.00015 -0.00012 -0.00015 -0.00018 -0.00017 -0.00018 -0.00020 -0.00019 -0.00014 -0.00017 -0.00016 0.00015 0.00014 0.00016 0.00017 0.00016 0.00019 0.00016 0.00015 0.00018 2.79057 2.76863 2.78885 2.76944 2.93644 2.93606 2.92245 2.92138 2.10643 2.08417 2.08445 2.10631 2.87725 2.11746 2.91806 2.09036 2.09112 2.09070 2.08370 2.09051 2.09237 2.09054 2.09036 2.91971 2.09126 2.09885 2.91976 2.09781 2.09855 2.92161 2.09838 2.09765 2.91781 2.09641 2.09624 2.08954 2.09109 2.09094 1.92689 1.92713 1.85927 1.92593 1.90815 1.92510 1.90745 1.93626 1.95008 1.90711 1.83920 1.91506 1.94555 1.90500 1.94811 1.83905 1.90871 1.94487 1.91655 1.90472 1.93804 1.88766 1.88992 1.89679 1.88504 1.96706 1.97602 1.88068 1.87741 1.92663 1.92661 1.87270 1.93342 1.92776 1.93317 1.89138 1.88473 1.89199 1.95077 1.93428 1.93378 1.88293 1.88301 1.87633 1.96106 1.90362 1.91219 1.91915 1.90475 1.86036 1.97720 1.90626 1.90908 1.90687 1.90627 1.85412 1.97642 1.90872 1.90844 1.90540 1.90674 1.85411 1.97296 1.90465 1.90449 1.91181 1.91199 1.85413 1.94705 1.93695 1.93685 1.88122 1.88135 1.87762 1.02254 -1.10007 3.13821 -1.05233 -3.13207 1.01445 -1.02713 -3.14076 1.09715 1.05549 3.12975 -1.01424 -0.95366 1.16436 -3.00646 1.13615 -3.02901 -0.91665 -3.01289 -0.89487 1.21750 0.95542 3.00629 -1.16432 -1.13494 0.91594 3.02851 3.01511 -1.21720 0.89536 -3.12044 -1.02464 1.07175 -1.07086 1.02494 3.12132 1.04522 3.14102 -1.04578 1.01019 3.11119 -1.09057 -1.01862 1.08238 -3.11938 3.13813 -1.04405 1.03738 -3.04305 1.10437 -0.90965 1.13448 -1.00128 -3.01530 -0.95429 -3.09005 1.17911 3.13069 -1.01988 1.01035 -1.04254 1.09009 3.12031 1.02496 -3.12561 -1.09538 -3.13510 1.01837 -1.00412 1.02429 -1.10542 -3.12792 -1.01052 -3.14024 1.12046 3.13696 1.00787 -1.01563 -1.01686 3.13724 1.11374 1.00441 -1.12467 3.13501 -3.14029 -1.00829 1.01077 -1.00936 1.12264 -3.14148 1.01135 -3.13984 -1.12078 -3.13950 1.04555 -1.04126 1.01571 -1.08244 3.11394 -1.01158 -3.10972 1.08666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.002451 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.450848e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 5 6 4 5 8 9 15 16 17 18 7 19 10 20 21 22 23 24 25 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 1.4768 1.4652 1.4759 1.4655 1.5539 1.5537 1.5464 1.5459 1.1146 1.1029 1.103 1.1146 1.5225 1.1204 1.5442 1.1062 1.1066 1.1063 1.1026 1.1062 1.1072 1.1063 1.1062 1.545 1.1066 1.1106 1.5451 1.1101 1.1105 1.5461 1.1104 1.11 1.544 1.1094 1.1093 1.1057 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 4 5 4 4 4 5 5 8 1 1 1 3 3 15 2 2 2 3 3 17 1 1 1 2 2 7 6 6 6 10 10 20 3 3 3 22 22 23 3 3 3 25 25 26 7 7 7 11 11 28 10 10 10 12 12 30 11 11 11 13 13 32 12 12 12 14 14 34 13 13 13 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 5 8 9 8 9 9 3 15 16 15 16 16 3 17 18 17 18 18 2 7 19 7 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 110.4008 110.4136 106.5336 110.3483 109.3288 110.3015 109.285 110.9366 111.7289 109.2646 105.3817 109.7283 111.4736 109.1476 111.6192 105.3703 109.3557 111.4331 109.8139 109.1317 111.0381 108.1492 108.2846 108.6785 108.0075 112.7104 113.2263 107.7555 107.5695 110.3851 110.3838 107.2911 110.7786 110.4563 110.7633 108.3662 107.9855 108.4001 111.7698 110.8259 110.7989 107.8838 107.8878 107.5059 112.3557 109.0724 109.5612 109.9592 109.1353 106.5902 113.2879 109.2197 109.382 109.2558 109.2199 106.2327 113.2416 109.3635 109.3467 109.1695 109.2466 106.2328 113.045 109.1278 109.1184 109.5387 109.5476 106.2342 111.5563 110.98 110.9746 107.7856 107.7929 107.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 1 2 2 2 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 15 16 2 7 19 3 17 18 1 7 19 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 10 20 21 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 58.5889 -63.027 179.8106 -60.3041 -179.4592 58.1153 -58.8492 -179.9529 62.8647 60.4819 179.3191 -58.1047 -54.637 66.7107 -172.2573 65.1057 -173.5466 -52.5146 -172.6203 -51.2726 69.7594 54.7371 172.2451 -66.7117 -65.0359 52.4721 173.5153 172.7493 -69.7427 51.3005 -178.8054 -58.7242 61.3895 -61.3652 58.7159 178.8296 59.8713 179.9525 -59.9338 57.8603 178.2378 -62.5037 -58.3863 61.9912 -178.7502 179.781 -59.8415 59.417 -174.4055 63.2219 -52.1665 64.9569 -57.4157 -172.8041 -54.7288 -177.1015 67.5101 179.3806 -58.4298 57.8952 -59.7226 62.467 178.792 58.7243 -179.0861 -62.7611 -179.6281 58.3473 -57.5316 58.6866 -63.338 -179.2169 -57.8996 -179.9242 64.1969 179.743 57.7564 -58.1836 -58.2525 179.7608 63.8209 57.5562 -64.4305 179.6296 -179.9167 -57.7606 57.9227 -57.8217 64.3344 -179.9823 57.954 -179.8899 -64.2066 -179.8886 59.8973 -59.6691 58.1857 -62.0284 178.4052 -57.9686 -178.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,13,12,11,10,7,4,5,6,3,1,2/E:(2,3)(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375972 0.000000 2.443981 2.444165 0.000000 1.428471 2.824414 1.540180 0.000000 2.824399 1.428366 1.540423 2.498722 0.000000 1.429326 1.429535 2.815852 2.353885 2.354047 0.000000 2.382632 2.382715 4.200913 3.675368 3.675394 1.519204 0.000000 2.986194 2.986469 1.540996 2.516583 2.516674 3.534338 4.579109 0.000000 3.781495 3.781459 1.533191 2.518996 2.518985 4.177851 5.641028 2.505898 0.000000 3.752436 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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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|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 1.13231 0.85938 0.94192 0.89949 0.97302 1.18009 1.29477 0.14427 0.36918 0.41962 1.13230 0.85940 0.94097 0.90097 1.10749 1.06966 1.27189 0.30783 0.22201 0.41052 1.17432 0.81407 0.73012 0.43425 0.86292 0.86209 0.86774 -0.01103 0.00609 -0.01521 1.17435 0.81404 0.74396 0.60686 0.77254 0.91332 0.93008 0.09727 0.15865 0.17786 1.17435 0.81404 0.74449 0.60589 0.76255 0.91646 0.93644 0.05649 0.17631 0.19463 1.17448 0.81396 0.76142 0.49324 0.86005 0.72314 0.93196 0.02260 0.02586 0.19344 1.17423 0.81411 0.72688 0.61444 0.86013 0.90629 0.92552 0.06360 0.16877 0.20570 1.17422 0.81426 0.72514 0.68948 0.93627 0.92288 0.86168 0.24290 0.21586 0.12749 1.17422 0.81426 0.72364 0.70687 0.88728 0.92139 0.91659 0.16631 0.22413 0.21122 1.17425 0.81422 0.72423 0.60363 0.86423 0.90435 0.91049 0.05325 0.16084 0.17457 1.17426 0.81420 0.72550 0.60207 0.86934 0.89407 0.91111 0.04695 0.15151 0.19363 1.17427 0.81421 0.72621 0.59662 0.86828 0.89385 0.90976 0.03985 0.15555 0.18112 1.17426 0.81426 0.72617 0.58757 0.86508 0.89536 0.91392 0.05582 0.14808 0.18896 1.17422 0.81433 0.72678 0.66907 0.89871 0.90461 0.91922 0.17818 0.19183 0.22393 0.52124 0.28847 0.52017 0.24613 0.52027 0.24699 0.52111 0.28703 0.52454 0.28665 0.51404 0.25877 0.51542 0.26894 0.51510 0.27877 0.51097 0.22688 0.51503 0.27823 0.51500 0.27102 0.51367 0.26600 0.51369 0.26553 0.51605 0.24869 0.51976 0.29621 0.51907 0.27887 0.51951 0.28852 0.51911 0.29016 0.51881 0.28723 0.51966 0.28157 0.51957 0.28094 0.51609 0.26705 0.51575 0.27364 0.51563 0.27263 1.4996 -0.6984 1.4213 2.1810 -81.2199 -91.1645 -87.5908 -3.4753 2.5988 0.9088 5.4385 -4.5061 -0.9324 -3.4753 2.5988 0.9088 73.4482 -3.1374 2.6075 10.7021 7.3067 0.1378 6.2214 2.8811 -0.6102 -0.7070 -7214.5939 -514.8287 -333.9946 -15.3430 15.3187 -22.6910 13.7230 10.2292 0.8242 -1275.3028 -1254.9138 -144.6916 15.3797 -1.7068 1.6894 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 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,13,12,11,10,7,4,5,6,3,1,2/E:(2,3)(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415820 0.000000 2.508866 2.506333 0.000000 1.476757 2.862044 1.553876 0.000000 2.863698 1.475851 1.553680 2.490486 0.000000 1.465180 1.465520 2.910503 2.415790 2.415510 0.000000 2.419642 2.427984 4.298700 3.746622 3.751509 1.522549 0.000000 3.044744 3.040437 1.546445 2.545032 2.544148 3.621566 4.677552 0.000000 3.847509 3.845193 1.545939 2.528767 2.527921 4.265360 5.734628 2.547545 0.000000 3.818617 3.006272 5.309145 4.972827 4.359067 2.560653 1.544162 5.789675 6.651079 0.000000 4.982841 4.411364 6.700124 6.287459 5.829486 3.932294 2.566405 6.997168 8.105222 1.545028 0.000000 6.346728 5.421384 7.839401 7.550947 6.765273 5.141384 3.953744 8.212539 9.163654 2.581056 1.545057 0.000000 7.562374 6.818970 9.211105 8.859135 8.212077 6.481195 5.147557 9.464781 10.588454 3.964177 2.581223 1.546051 0.000000 8.901745 7.939117 10.391839 10.126836 9.263301 7.718687 6.493109 10.707946 11.702891 5.158480 3.960649 2.577432 1.544014 0.000000 2.123530 3.284020 2.196872 1.114633 2.776909 2.688763 4.078259 3.509538 2.697463 5.121776 6.500275 7.658896 9.018586 10.213463 0.000000 2.064268 3.843121 2.210344 1.102892 3.472764 3.337049 4.483287 2.751592 2.871056 5.842192 7.046632 8.394588 9.625679 10.956786 1.806991 0.000000 3.845181 2.063445 2.209770 3.472628 1.103037 3.336898 4.490637 2.749565 2.869433 4.911382 6.321216 7.128178 8.564396 9.528200 3.817689 4.353803 0.000000 3.285059 2.123862 2.197765 2.778090 1.114575 2.688402 4.082547 3.509502 2.697977 4.500153 6.037854 6.849301 8.354457 9.318248 2.598755 3.818931 1.806884 0.000000 2.105279 2.101986 3.245460 2.632069 2.627629 1.120431 2.211501 4.314425 4.314099 2.821799 4.266953 5.293960 6.702834 7.831926 2.414176 3.621441 3.616153 2.409084 0.000000 2.663038 2.624362 4.403331 4.023696 3.997656 2.137521 1.106176 4.401729 5.929052 2.190442 2.821146 4.264412 5.293258 6.698572 4.609529 4.625727 4.586159 4.585454 3.099728 0.000000 2.568928 3.369935 4.853512 3.964129 4.539810 2.135369 1.106566 5.282038 6.233391 2.190717 2.813412 4.255390 5.279604 6.684764 4.197669 4.534171 5.396253 4.767054 2.566554 1.782066 0.000000 4.036333 3.454879 2.197592 3.514627 2.808756 4.364302 5.388150 1.106347 2.803962 6.319037 7.527191 8.628194 9.893641 11.057228 4.364311 3.790050 2.560744 3.794079 5.025877 5.061952 6.121937 0.000000 2.701534 2.696607 2.190707 2.781819 2.780720 3.203537 3.960088 1.102639 3.508103 5.112086 6.179053 7.444859 8.612105 9.900417 3.827679 3.047722 3.045474 3.827176 4.112827 3.496956 4.589175 1.791248 0.000000 3.459106 4.032066 2.197319 2.809702 3.513710 4.364509 5.385819 1.106243 2.804187 6.636935 7.787778 9.084786 10.287229 11.588851 3.794588 2.563206 3.787919 4.364576 5.027752 5.076751 5.827658 1.789858 1.791546 0.000000 4.116013 4.117316 2.210330 2.776421 2.779666 4.377971 5.898910 3.522751 1.107230 6.693249 8.198194 9.173272 10.641228 11.693178 2.476338 3.243896 3.248666 2.481614 4.137625 6.285811 6.332260 3.826401 4.371858 3.824641 0.000000 4.685631 4.196538 2.197679 3.502841 2.794588 4.924140 6.348128 2.804275 1.106258 7.134636 8.590040 9.558583 10.997765 12.045359 3.727354 3.879612 2.692882 3.040941 5.026232 6.463038 6.977949 2.606108 3.815253 3.161438 1.789428 0.000000 4.201973 4.683280 2.197262 2.799400 3.501961 4.926889 6.348382 2.800414 1.106160 7.419574 8.821082 9.974276 11.354708 12.536576 3.047075 2.698913 3.875670 3.729939 5.032016 6.475658 6.724662 3.155265 3.812682 2.602210 1.789395 1.784260 0.000000 4.154193 2.656414 5.141842 5.137316 3.983406 2.792907 2.173897 5.552383 6.443390 1.106631 2.186096 2.825039 4.267833 5.294821 5.345794 6.080124 4.309501 4.194236 3.121447 2.532878 3.096584 5.899738 4.913376 6.509411 6.538195 6.763971 7.302582 0.000000 4.103106 3.396805 5.536212 5.097675 4.528403 2.798040 2.183209 6.277489 6.727561 1.110648 2.178452 2.807582 4.248666 5.272549 5.001490 6.018689 5.162299 4.392307 2.598743 3.104256 2.544431 6.833449 5.747003 7.116035 6.585500 7.259093 7.528594 1.777649 0.000000 5.117314 4.534877 6.785663 6.472326 6.007299 4.218615 2.793941 6.833172 8.263869 2.179140 1.110100 2.179633 2.811814 4.250925 6.861945 7.154164 6.406193 6.404919 4.797989 2.592959 3.137310 7.315133 5.907761 7.594962 8.500574 8.695834 8.933454 2.537346 3.094034 0.000000 5.060853 4.995897 7.076284 6.426381 6.372339 4.210800 2.790178 7.420420 8.474769 2.181536 1.110495 2.179461 2.805946 4.246004 6.584102 7.085841 7.000315 6.528434 4.466580 3.141267 2.580030 8.074437 6.603229 8.105369 8.525567 9.074780 9.105019 3.099757 2.535563 1.776155 0.000000 6.521181 5.645245 7.992839 7.632465 6.873098 5.262627 4.244367 8.561412 9.216915 2.809969 2.181253 1.110401 2.179608 2.803057 7.577716 8.517342 7.300358 6.776371 5.177448 4.798270 4.448957 9.009286 7.892641 9.438685 9.092561 9.649026 10.053469 3.147579 2.578777 3.096247 2.538041 0.000000 6.569017 5.248140 7.742794 7.676260 6.543338 5.274033 4.249982 8.062734 9.030161 2.812894 2.180750 1.110018 2.180324 2.805159 7.826024 8.578571 6.740457 6.665471 5.472005 4.460467 4.795323 8.341064 7.324808 9.008575 9.076430 9.300763 9.904536 2.602901 3.135540 2.533779 3.095772 1.776016 0.000000 7.607106 7.204192 9.480966 8.950889 8.598737 6.646850 5.256495 9.775259 10.866287 4.246843 2.805908 2.178293 1.109358 2.181827 9.071438 9.647202 9.070329 8.708030 6.824160 5.465306 5.152913 10.309690 8.915260 10.523127 10.887493 11.372900 11.569029 4.794794 4.435711 3.132729 2.572927 2.533420 3.093752 0.000000 7.650151 6.899245 9.273099 8.990160 8.339213 6.657629 5.262918 9.343907 10.710152 4.250149 2.806996 2.178108 1.109273 2.181878 9.281468 9.703341 8.627801 8.623391 7.051588 5.173620 5.456530 9.733462 8.419144 10.141521 10.875595 11.080776 11.441784 4.457602 4.781657 2.580702 3.125671 3.093226 2.533317 1.774602 0.000000 9.760717 8.905592 11.343611 11.038029 10.263983 8.644800 7.345140 11.593030 12.690468 6.098097 4.779967 3.540932 2.204804 1.105728 11.157930 11.823195 10.534235 10.357547 8.802370 7.475825 7.460718 11.956261 10.739070 12.442190 12.709598 13.047361 13.495479 6.283601 6.261784 4.939178 4.933321 3.820192 3.821158 2.530895 2.529624 0.000000 9.065415 8.135754 10.549967 10.228102 9.385626 7.840627 6.711799 11.017697 11.787612 5.317311 4.284251 2.845373 2.198148 1.106541 10.193841 11.090009 9.701008 9.309081 7.795571 7.085656 6.844317 11.397426 10.279661 11.907295 11.673564 12.160679 12.641817 5.515916 5.196857 4.815950 4.470418 2.618138 3.169130 2.547343 3.108300 1.787327 0.000000 9.100262 7.863185 10.360367 10.260909 9.144641 7.847988 6.715416 10.632697 11.640717 5.318127 4.283803 2.843477 2.198020 1.106463 10.380378 11.137595 9.283520 9.226935 7.994567 6.860631 7.076019 10.873794 9.848245 11.567724 11.660026 11.883871 12.522686 5.221382 5.494764 4.473663 4.811214 3.163893 2.618503 3.108215 2.548768 1.787347 1.785573 0.000000 2.2309632 0.1865215 0.1819066 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= 181 181 181 182 182 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 8778 NPrTT= 43144 LenC2= 7590 LenP2D= 24407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 182 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.896597188630 -621.017743656090 -0.121146467460 -621.267181798150 -0.249438142061 -621.268196393875 -0.001014595725 -621.271956784102 -0.003760390227 -621.272017243140 -0.000060459038 -621.272022426921 -0.000005183781 -621.271933325949 0.000089100972 -621.271933515689 -0.000000189740 -621.271933561734 -0.000000046045 -621.271933627915 -0.000000066181 -621.271933630032 -0.000000002117 -621.271933630195 -0.000000000163 -621.271933630218 -0.000000000024 -621.271933630200 0.000000000018 -621.271933630 15 6.188822777609e+02 -3.346253019237e+03 1.156508334918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.89995806e-01 -2.74776955e-01 5.59163699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 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 -0.007902105 0.019484976 -0.013602261 -0.016678364 -0.008498507 -0.015110648 0.010720842 -0.003384762 -0.005910934 0.015293899 -0.004211505 0.004189358 0.014534775 -0.006021619 0.004232481 -0.023994508 0.012925998 -0.006633085 -0.000624734 -0.004509768 -0.002050509 -0.002099521 0.000881810 -0.002112371 -0.002192722 0.000415250 0.003258056 -0.002151023 0.004943568 -0.004072205 -0.000994679 -0.005578248 0.005551758 -0.003298587 0.003016071 -0.002881197 0.002046164 0.001085347 -0.000783898 -0.002785660 -0.000929852 0.000279824 0.002116430 -0.003538934 0.012422804 0.002287758 0.003603392 -0.003928080 -0.000279419 -0.003770592 -0.004512151 0.003279680 -0.000017709 0.012526512 0.004242734 -0.003225181 0.014952107 0.003852866 -0.000285093 -0.005415655 0.000981208 0.004840553 0.004327393 0.001792234 -0.006564450 -0.001694106 -0.005249517 0.001829774 -0.000410341 0.005403049 0.004225630 -0.000890140 0.000227779 -0.000577738 0.007871456 0.001636915 -0.005795295 -0.002591956 0.004890530 0.003887375 -0.001959974 0.003451425 -0.005006320 -0.001365676 -0.001068219 -0.001595466 0.008416738 0.000323310 0.001355132 -0.007861887 -0.001561486 0.008063861 0.001956462 0.000392582 -0.001458733 0.008189232 0.001507395 -0.007744700 -0.002143432 -0.000294954 0.008163234 0.001889247 0.001027979 0.002360039 -0.007999571 -0.007610722 0.000802807 -0.001456356 -0.001270840 -0.001876876 0.007376765 0.000047506 -0.007293468 -0.002053757 0.023994508 0.006363581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.281503098330 -621.281517716694 -0.000014618364 -621.281517644527 0.000000072167 -621.281517780910 -0.000000136383 -621.281517786403 -0.000000005492 -621.281517787398 -0.000000000995 -621.281517787437 -0.000000000039 -621.281517787445 -0.000000000009 -621.281517787 8 6.180038405172e+02 -3.314446918193e+03 1.141210129433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.761320 -18.760908 -9.985734 -9.941296 -9.940964 -9.917642 -9.892940 -9.885666 -9.883066 -9.882198 -9.881168 -9.880353 -9.877069 -9.875121 -0.964467 -0.901030 -0.751087 -0.721032 -0.694850 -0.655333 -0.618960 -0.615250 -0.610222 -0.578511 -0.539470 -0.512334 -0.506093 -0.489844 -0.444512 -0.428649 -0.426558 -0.412899 -0.407831 -0.391327 -0.383168 -0.370252 -0.368754 -0.356484 -0.350261 -0.338285 -0.336918 -0.328201 -0.322386 -0.317686 -0.311995 -0.300668 -0.294047 -0.291053 -0.277663 -0.274592 -0.270529 -0.266984 -0.262766 -0.258339 -0.214835 -0.204392 0.057579 0.063295 0.074612 0.094069 0.094968 0.103872 0.114950 0.117049 0.117353 0.120900 0.127055 0.136481 0.144536 0.151563 0.154378 0.155184 0.157639 0.161870 0.163813 0.168171 0.174789 0.179707 0.183983 0.186010 0.191601 0.195738 0.200945 0.203284 0.205294 0.208781 0.219161 0.230049 0.233603 0.235245 0.239288 0.253470 0.258673 0.265568 0.270707 0.271755 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1.417014 1.351616 1.415959 1.471134 1.359883 1.465844 1.619892 1.557486 1.582146 1.330559 1.186945 1.297058 1.558160 1.114296 1.255674 0.926772 1.080104 1.158717 1.004682 1.220292 1.191795 1.155818 1.180290 1.116626 1.153042 1.359406 1.210020 1.308786 1.357341 1.127257 1.271689 1.255584 1.290810 1.184538 1.435808 1.136942 1.974471 1.701958 2.136507 2.347900 1.765702 2.002447 1.109781 1.110418 0.960096 1.403297 1.168385 1.272369 1.176436 1.085381 1.224729 1.239519 1.244432 1.256669 1.360322 1.205531 1.493648 1.238985 1.254124 1.071097 1.216651 1.244985 0.859259 1.089171 1.270112 1.639287 1.248932 1.376754 1.204486 1.395935 1.444974 1.473838 1.377530 1.676698 1.643882 1.745445 1.636438 1.474126 1.169733 1.283719 1.665530 1.302582 1.154376 1.270260 1.048161 1.607847 1.290552 2.151562 1.867285 1.495003 1.858747 1.568886 1.697738 1.741804 1.394751 1.612195 1.886490 1.680334 2.725760 2.249069 2.027437 2.051858 1.922962 2.228868 2.411487 2.344027 2.369445 1.910212 1.764875 2.092735 1.963037 1.964376 1.765788 1.965522 2.164091 2.577313 2.772692 2.916771 2.948071 3.024586 2.827334 2.835425 3.049191 3.139897 3.088951 3.036046 3.086054 2.807303 2.838650 2.944250 2.886380 2.791824 2.788689 2.664154 2.596021 2.752134 2.760900 2.716350 2.674595 2.614511 2.678102 2.659905 2.667599 2.606688 2.651450 2.599928 2.619222 2.879550 2.686541 2.891028 2.715316 2.859235 2.895646 2.790971 2.961126 2.908090 5.288070 5.156966 57.405428 57.415726 57.410483 57.398995 57.410339 57.401819 57.399295 57.399232 57.386058 57.375260 57.379889 57.372777 105.842988 105.846783 6.180038405172D+02 PT1349.400S 2017-06-15T08:28:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.214051 -0.223050 0.274642 -0.388927 -0.381658 -0.000149 -0.459655 -0.710195 -0.745911 -0.384070 -0.382647 -0.359747 -0.369489 -0.700874 0.190284 0.233697 0.232741 0.191864 0.188807 0.227192 0.215640 0.206129 0.262142 0.206733 0.213984 0.220330 0.220781 0.235256 0.184028 0.202059 0.191971 0.190725 0.193959 0.198770 0.199485 0.216862 0.210611 0.211733 0.00000 -9.91764 -9.89294 -9.88567 -9.88307 -9.88220 -9.88117 -9.88035 -9.87707 -9.87512 -0.96447 -0.90103 -0.75109 -0.72103 -0.69485 -0.65533 -0.61896 -0.61525 -0.61022 -0.57851 -0.53947 -0.51233 -0.50609 -0.48984 -0.44451 -0.42865 -0.42656 -0.41290 -0.40783 -0.39133 -0.38317 -0.37025 -0.36875 -0.35648 -0.35026 -0.33829 -0.33692 -0.32820 -0.32239 -0.31769 -0.31200 -0.30067 -0.29405 -0.29105 -0.27766 -0.27459 -0.27053 -0.26698 -0.26277 -0.25834 -0.21483 -0.20439 0.05758 0.06330 0.07461 0.09407 0.09497 0.10387 0.11495 0.11705 0.11735 0.12090 0.12705 0.13648 0.14454 0.15156 0.15438 0.15518 0.15764 0.16187 0.16381 0.16817 0.17479 0.17971 0.18398 0.18601 0.19160 0.19574 0.20095 0.20328 0.20529 0.20878 0.21916 0.23005 0.23360 0.23524 0.23929 0.25347 0.25867 0.26557 0.27071 0.27176 0.27958 0.28394 0.30728 0.31119 0.31362 0.31447 0.32513 0.33419 0.33901 0.34583 0.35400 0.35686 0.37099 0.37686 0.39141 0.39816 0.40390 0.40912 0.41564 0.43337 0.44624 0.45193 0.48059 0.49201 0.49457 0.50263 0.51179 0.52352 0.54036 0.56000 0.57164 0.58350 0.61345 0.69381 0.74871 0.80732 0.83844 0.84791 0.85306 0.88397 0.90129 0.92896 0.93696 0.94883 0.95991 0.96527 0.98320 0.99548 1.00517 1.01794 1.02748 1.04450 1.04678 1.07444 1.08758 1.09125 1.10441 1.11469 1.11930 1.13684 1.14232 1.15305 1.15564 1.16329 1.17574 1.18245 1.20261 1.21392 1.25130 1.27680 1.28054 1.29480 1.30421 1.39286 1.47922 1.52732 1.75413 1.81666 22.44944 22.49304 22.54065 22.58633 22.59245 22.63017 22.63191 22.65209 22.66369 22.67625 22.68906 22.69595 41.54859 41.56719 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 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6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|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 1.13242 0.85930 0.94756 0.91597 0.95771 1.15893 1.28841 0.17672 0.37209 0.43032 1.13242 0.85931 0.94693 0.91570 1.07734 1.07483 1.25386 0.31498 0.25534 0.41430 1.17437 0.81408 0.72984 0.44437 0.85331 0.85449 0.86552 -0.01321 0.00911 -0.01573 1.17444 0.81403 0.74272 0.62893 0.74973 0.91143 0.91485 0.09693 0.16774 0.17170 1.17444 0.81403 0.74318 0.62775 0.74377 0.90813 0.92428 0.05644 0.18081 0.19404 1.17460 0.81395 0.76165 0.52189 0.84935 0.70742 0.91207 0.01896 0.03127 0.18927 1.17425 0.81413 0.72573 0.62957 0.85296 0.90421 0.92151 0.05685 0.16828 0.19518 1.17425 0.81429 0.72419 0.69927 0.93302 0.91699 0.85674 0.23817 0.21335 0.12686 1.17425 0.81429 0.72233 0.71586 0.88115 0.91636 0.90862 0.16734 0.22609 0.20810 1.17429 0.81424 0.72302 0.61894 0.85472 0.90056 0.90210 0.05644 0.16721 0.16505 1.17431 0.81423 0.72411 0.61758 0.85985 0.88891 0.90333 0.04565 0.15206 0.18393 1.17432 0.81423 0.72472 0.61281 0.85918 0.88902 0.90127 0.04198 0.15969 0.17896 1.17431 0.81428 0.72463 0.60635 0.85409 0.89001 0.90451 0.05411 0.15241 0.18075 1.17427 0.81436 0.72500 0.68393 0.88884 0.89863 0.91094 0.17797 0.19925 0.22356 0.51352 0.30304 0.51642 0.25438 0.51648 0.25550 0.51345 0.30194 0.51532 0.30336 0.50979 0.26524 0.51044 0.27822 0.51074 0.28706 0.50726 0.23365 0.51076 0.28664 0.51027 0.27911 0.50939 0.27154 0.50943 0.27113 0.51197 0.26103 0.51372 0.30706 0.51358 0.29255 0.51376 0.30034 0.51356 0.30019 0.51346 0.29537 0.51421 0.29147 0.51414 0.29014 0.51144 0.27381 0.51100 0.27983 0.51096 0.27883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.239437 -0.245012 0.283850 -0.372503 -0.366872 0.019568 -0.442682 -0.697127 -0.734409 -0.376576 -0.363961 -0.356164 -0.355450 -0.696736 0.183433 0.229208 0.228024 0.184601 0.181325 0.224972 0.211338 0.202194 0.259089 0.202602 0.210619 0.219073 0.219443 0.227000 0.179227 0.193878 0.185894 0.186258 0.191171 0.194328 0.195714 0.214745 0.209163 0.210211 0.00000 5.89291285e-01 -2.73557928e-01 5.82031286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4978 -0.6953 1.4794 2.2171 -79.8219 -91.5739 -87.9129 -3.4748 2.7741 0.6337 6.6143 -5.1377 -1.4766 -3.4748 2.7741 0.6337 75.1647 -1.1573 4.3901 10.1256 5.0668 1.6942 6.6849 3.1126 -0.5566 -0.6592 -7532.4740 -500.7760 -344.9081 0.2564 24.5922 -12.3054 13.8311 19.3257 1.4713 -1326.1239 -1318.6494 -145.5392 14.4025 -0.6665 2.8302 0 -621.2815178 4.39E-9 1.509E-5 4.9175943,-3.8197449,-1.0978494,-2.5833962,2.0625055,0.4711515 C01 [X(C12H24O2)] 0.5892913 -0.2735579 0.5820313 @ 0.000004950 -0.000029096 0.000024258 0.000035104 -0.000020584 0.000008964 0.000041933 -0.000016417 0.000013068 -0.000048852 0.000024821 -0.000020563 -0.000053359 0.000012715 -0.000021531 0.000031482 0.000041762 -0.000057313 -0.000023374 0.000008751 -0.000022411 0.000001555 0.000003066 -0.000031391 -0.000016432 0.000009362 0.000006470 0.000000940 0.000004958 0.000000868 -0.000001403 -0.000001930 0.000002886 -0.000012730 -0.000007366 -0.000001791 0.000010203 -0.000000485 -0.000005987 -0.000004895 -0.000003504 -0.000001201 0.000004424 -0.000006857 0.000023457 -0.000003197 0.000005668 -0.000006548 -0.000000458 -0.000001877 -0.000001782 0.000009945 0.000005055 0.000024999 -0.000003534 -0.000006775 0.000041313 0.000005310 -0.000009793 0.000001492 0.000004028 0.000005097 0.000005730 0.000001962 -0.000004420 0.000005236 -0.000008705 0.000002000 0.000006830 0.000004601 0.000002528 0.000004388 -0.000000082 0.000002560 0.000005419 0.000004474 -0.000001735 -0.000000780 0.000004753 0.000008767 -0.000000306 0.000005707 -0.000006502 -0.000002248 0.000000135 0.000000015 0.000009122 -0.000000645 -0.000002350 -0.000009988 -0.000001166 0.000005606 -0.000001418 0.000004103 -0.000001053 0.000008634 0.000003759 -0.000009574 -0.000001026 -0.000002127 0.000004798 0.000000194 0.000000550 -0.000000511 -0.000008894 -0.000004269 -0.000003319 -0.000003462 0.000001025 -0.000001715 0.000007680 0.000004281 -0.000011666 -0.000002369 176.12719999999996 AuxInfo=1/0/N:14,8,9,13,12,11,10,7,4,5,6,3,1,2/E:(2,3)(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000083289 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,8,9,13,12,11,10,7,4,5,6,3,1,2/E:(2,3)(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20386.inp" -scrdir="/scratch/" chk=000083289-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 000083289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 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 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 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 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 (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| 0.000187 0.000039 0.056285 0.018834 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.761929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.9514292627 188 432 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,13,12,11,10,7,4,5,6,3,1,2/E:(2,3)(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415819 0.000000 2.508866 2.506333 0.000000 1.476757 2.862044 1.553876 0.000000 2.863699 1.475851 1.553680 2.490486 0.000000 1.465180 1.465520 2.910503 2.415790 2.415510 0.000000 2.419642 2.427984 4.298699 3.746622 3.751508 1.522549 0.000000 3.044744 3.040437 1.546445 2.545031 2.544148 3.621566 4.677552 0.000000 3.847510 3.845193 1.545939 2.528766 2.527921 4.265360 5.734627 2.547545 0.000000 3.818617 3.006272 5.309145 4.972827 4.359067 2.560653 1.544163 5.789675 6.651079 0.000000 4.982841 4.411364 6.700124 6.287460 5.829487 3.932294 2.566406 6.997168 8.105222 1.545029 0.000000 6.346728 5.421384 7.839401 7.550948 6.765273 5.141384 3.953745 8.212540 9.163654 2.581056 1.545056 0.000000 7.562373 6.818969 9.211104 8.859135 8.212076 6.481195 5.147558 9.464781 10.588454 3.964177 2.581222 1.546050 0.000000 8.901745 7.939118 10.391839 10.126836 9.263301 7.718687 6.493109 10.707946 11.702890 5.158480 3.960649 2.577432 1.544015 0.000000 2.123529 3.284019 2.196872 1.114633 2.776909 2.688763 4.078259 3.509538 2.697463 5.121776 6.500275 7.658896 9.018585 10.213463 0.000000 2.064268 3.843121 2.210344 1.102892 3.472764 3.337049 4.483286 2.751592 2.871056 5.842192 7.046632 8.394588 9.625678 10.956786 1.806991 0.000000 3.845181 2.063445 2.209770 3.472628 1.103037 3.336898 4.490637 2.749566 2.869433 4.911383 6.321216 7.128179 8.564396 9.528200 3.817689 4.353804 0.000000 3.285059 2.123862 2.197764 2.778090 1.114575 2.688401 4.082546 3.509502 2.697977 4.500153 6.037854 6.849301 8.354456 9.318247 2.598755 3.818931 1.806884 0.000000 2.105279 2.101985 3.245460 2.632070 2.627628 1.120430 2.211500 4.314424 4.314098 2.821799 4.266954 5.293960 6.702834 7.831926 2.414176 3.621441 3.616153 2.409084 0.000000 2.663039 2.624362 4.403331 4.023696 3.997657 2.137522 1.106177 4.401729 5.929052 2.190442 2.821147 4.264412 5.293258 6.698572 4.609529 4.625726 4.586159 4.585454 3.099729 0.000000 2.568928 3.369935 4.853512 3.964130 4.539810 2.135369 1.106566 5.282038 6.233391 2.190717 2.813412 4.255390 5.279603 6.684764 4.197669 4.534171 5.396254 4.767054 2.566554 1.782067 0.000000 4.036334 3.454879 2.197593 3.514627 2.808756 4.364302 5.388150 1.106348 2.803963 6.319038 7.527191 8.628194 9.893640 11.057228 4.364311 3.790051 2.560744 3.794079 5.025877 5.061952 6.121938 0.000000 2.701534 2.696606 2.190706 2.781819 2.780720 3.203536 3.960088 1.102639 3.508103 5.112086 6.179053 7.444859 8.612104 9.900417 3.827679 3.047722 3.045474 3.827175 4.112827 3.496956 4.589176 1.791248 0.000000 3.459106 4.032065 2.197319 2.809701 3.513711 4.364509 5.385818 1.106243 2.804187 6.636935 7.787779 9.084786 10.287228 11.588851 3.794587 2.563206 3.787919 4.364576 5.027752 5.076751 5.827658 1.789858 1.791546 0.000000 4.116013 4.117317 2.210330 2.776421 2.779666 4.377971 5.898910 3.522751 1.107229 6.693249 8.198195 9.173273 10.641228 11.693178 2.476338 3.243897 3.248666 2.481615 4.137626 6.285811 6.332261 3.826402 4.371857 3.824641 0.000000 4.685632 4.196539 2.197679 3.502840 2.794589 4.924140 6.348128 2.804275 1.106258 7.134636 8.590041 9.558584 10.997765 12.045359 3.727355 3.879612 2.692882 3.040942 5.026233 6.463038 6.977950 2.606109 3.815253 3.161438 1.789429 0.000000 4.201973 4.683280 2.197262 2.799400 3.501961 4.926888 6.348381 2.800414 1.106160 7.419574 8.821082 9.974276 11.354707 12.536576 3.047075 2.698913 3.875670 3.729938 5.032016 6.475657 6.724662 3.155265 3.812682 2.602210 1.789394 1.784260 0.000000 4.154194 2.656415 5.141842 5.137317 3.983407 2.792907 2.173898 5.552384 6.443390 1.106632 2.186096 2.825039 4.267833 5.294820 5.345794 6.080124 4.309501 4.194236 3.121447 2.532878 3.096585 5.899739 4.913376 6.509411 6.538196 6.763972 7.302582 0.000000 4.103105 3.396804 5.536212 5.097675 4.528403 2.798040 2.183209 6.277488 6.727560 1.110647 2.178451 2.807582 4.248666 5.272549 5.001489 6.018689 5.162299 4.392307 2.598743 3.104256 2.544431 6.833449 5.747002 7.116035 6.585500 7.259093 7.528594 1.777649 0.000000 5.117314 4.534878 6.785663 6.472326 6.007299 4.218616 2.793942 6.833172 8.263869 2.179141 1.110101 2.179633 2.811814 4.250924 6.861946 7.154165 6.406194 6.404920 4.797990 2.592959 3.137311 7.315133 5.907761 7.594962 8.500575 8.695835 8.933455 2.537346 3.094034 0.000000 5.060853 4.995897 7.076284 6.426382 6.372339 4.210800 2.790178 7.420420 8.474769 2.181536 1.110495 2.179460 2.805945 4.246003 6.584102 7.085841 7.000316 6.528434 4.466580 3.141267 2.580030 8.074437 6.603228 8.105369 8.525567 9.074780 9.105018 3.099757 2.535563 1.776156 0.000000 6.521181 5.645245 7.992839 7.632465 6.873098 5.262628 4.244368 8.561412 9.216915 2.809969 2.181252 1.110400 2.179608 2.803056 7.577716 8.517342 7.300358 6.776371 5.177449 4.798270 4.448957 9.009287 7.892641 9.438685 9.092561 9.649027 10.053469 3.147579 2.578777 3.096248 2.538041 0.000000 6.569017 5.248140 7.742793 7.676260 6.543338 5.274033 4.249983 8.062734 9.030160 2.812894 2.180749 1.110018 2.180324 2.805159 7.826024 8.578570 6.740457 6.665470 5.472004 4.460467 4.795323 8.341064 7.324808 9.008575 9.076431 9.300763 9.904535 2.602901 3.135540 2.533779 3.095772 1.776016 0.000000 7.607106 7.204191 9.480965 8.950889 8.598737 6.646850 5.256495 9.775258 10.866286 4.246843 2.805907 2.178292 1.109357 2.181827 9.071438 9.647201 9.070329 8.708029 6.824160 5.465305 5.152912 10.309689 8.915260 10.523126 10.887493 11.372900 11.569028 4.794794 4.435711 3.132728 2.572926 2.533420 3.093752 0.000000 7.650152 6.899245 9.273099 8.990161 8.339213 6.657629 5.262919 9.343908 10.710152 4.250150 2.806996 2.178109 1.109274 2.181879 9.281468 9.703341 8.627801 8.623391 7.051588 5.173620 5.456530 9.733462 8.419144 10.141521 10.875595 11.080776 11.441784 4.457603 4.781657 2.580702 3.125671 3.093226 2.533318 1.774602 0.000000 9.760716 8.905592 11.343610 11.038028 10.263983 8.644800 7.345140 11.593029 12.690468 6.098096 4.779966 3.540931 2.204804 1.105728 11.157929 11.823194 10.534235 10.357546 8.802369 7.475824 7.460717 11.956261 10.739070 12.442190 12.709598 13.047361 13.495479 6.283601 6.261784 4.939177 4.933321 3.820191 3.821158 2.530895 2.529623 0.000000 9.065415 8.135754 10.549967 10.228102 9.385626 7.840627 6.711800 11.017698 11.787612 5.317311 4.284250 2.845373 2.198149 1.106541 10.193841 11.090009 9.701008 9.309081 7.795571 7.085656 6.844317 11.397426 10.279661 11.907295 11.673565 12.160680 12.641816 5.515916 5.196857 4.815951 4.470418 2.618138 3.169130 2.547344 3.108300 1.787327 0.000000 9.100261 7.863185 10.360366 10.260909 9.144640 7.847988 6.715416 10.632696 11.640717 5.318127 4.283802 2.843476 2.198020 1.106463 10.380378 11.137594 9.283520 9.226934 7.994567 6.860630 7.076019 10.873793 9.848244 11.567724 11.660026 11.883871 12.522686 5.221381 5.494764 4.473662 4.811214 3.163893 2.618503 3.108215 2.548767 1.787347 1.785574 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,8,9,13,12,11,10,7,4,5,6,3,1,2/E:(2,3)(9,10)(13,14)/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s13;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2309631 0.1865215 0.1819066 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= 8778 NPrTT= 43144 LenC2= 7590 LenP2D= 24407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.66D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 182 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.929657305506 -621.038968253922 -0.109310948416 -621.274656738175 -0.235688484253 -621.276734824859 -0.002078086684 -621.281559202410 -0.004824377552 -621.281653360979 -0.000094158568 -621.281658314325 -0.000004953346 -621.281505912211 0.000152402114 -621.281506075917 -0.000000163707 -621.281506149581 -0.000000073663 -621.281506220995 -0.000000071414 -621.281506225404 -0.000000004409 -621.281506225631 -0.000000000227 -621.281506225661 -0.000000000030 -621.281506225650 0.000000000011 -621.281506226 15 6.180038843498e+02 -3.314446975413e+03 1.141210155574e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210831. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.18D+02 2.60D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 1.36D+01 4.70D-01. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 1.95D-02 1.43D-02. 114 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 2.42D-06 1.26D-04. 45 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.01D-10 9.95D-07. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 6.93D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 504 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.329 1.674 119.984 0.927 1.046 115.736 214.225 2.442 203.161 2.723 -0.422 196.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1847.900S 2017-06-15T08:36:58.000+02:00 -18.76132 -18.76091 -9.98573 -9.94130 -9.94097 -9.91764 -9.89294 -9.88566 -9.88307 -9.88220 -9.88117 -9.88035 -9.87707 -9.87512 -0.96446 -0.90103 -0.75109 -0.72103 -0.69485 -0.65533 -0.61896 -0.61525 -0.61022 -0.57851 -0.53947 -0.51233 -0.50609 -0.48984 -0.44451 -0.42865 -0.42656 -0.41290 -0.40783 -0.39133 -0.38317 -0.37025 -0.36875 -0.35648 -0.35026 -0.33828 -0.33692 -0.32820 -0.32239 -0.31769 -0.31200 -0.30067 -0.29405 -0.29105 -0.27766 -0.27459 -0.27053 -0.26698 -0.26277 -0.25834 -0.21483 -0.20439 0.05758 0.06330 0.07461 0.09407 0.09497 0.10388 0.11495 0.11705 0.11735 0.12090 0.12706 0.13648 0.14454 0.15156 0.15438 0.15519 0.15764 0.16187 0.16382 0.16818 0.17479 0.17971 0.18398 0.18601 0.19160 0.19574 0.20095 0.20329 0.20530 0.20878 0.21916 0.23005 0.23360 0.23524 0.23929 0.25347 0.25868 0.26557 0.27071 0.27175 0.27959 0.28394 0.30729 0.31119 0.31362 0.31447 0.32513 0.33418 0.33901 0.34583 0.35400 0.35686 0.37099 0.37687 0.39141 0.39816 0.40390 0.40912 0.41564 0.43338 0.44624 0.45193 0.48059 0.49201 0.49457 0.50263 0.51180 0.52352 0.54038 0.56000 0.57165 0.58351 0.61346 0.69381 0.74871 0.80733 0.83843 0.84791 0.85306 0.88397 0.90129 0.92896 0.93696 0.94884 0.95991 0.96527 0.98320 0.99547 1.00517 1.01794 1.02748 1.04450 1.04679 1.07444 1.08758 1.09125 1.10441 1.11469 1.11930 1.13684 1.14233 1.15305 1.15564 1.16329 1.17574 1.18245 1.20261 1.21392 1.25130 1.27679 1.28055 1.29480 1.30421 1.39286 1.47922 1.52733 1.75413 1.81667 22.44944 22.49304 22.54065 22.58632 22.59245 22.63017 22.63191 22.65209 22.66369 22.67625 22.68906 22.69595 41.54859 41.56719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.239453 -0.245037 0.283742 -0.372535 -0.366886 0.019671 -0.442624 -0.697044 -0.734348 -0.376591 -0.363944 -0.356152 -0.355451 -0.696713 0.183444 0.229224 0.228028 0.184620 0.181298 0.224953 0.211322 0.202182 0.259067 0.202592 0.210614 0.219062 0.219434 0.226997 0.179221 0.193869 0.185889 0.186250 0.191165 0.194326 0.195709 0.214741 0.209157 0.210204 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 O O C C C C C C C C C C C C -0.239453 -0.245037 0.283742 0.040132 0.045762 0.200969 -0.006350 -0.033204 -0.085238 0.029627 0.015814 0.021264 0.034584 -0.062611 0.00000 -5.88233061e-01 -2.95564394e-01 -5.72268743e-01 1.73329067e+02 1.67389120e+00 1.19983612e+02 9.26525724e-01 1.04596333e+00 1.15735565e+02 -5.0046 0.0004 0.0005 0.0010 6.3731 11.2106 28.5953 42.3662 47.8294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0231 42.3621 47.5364 74.6332 102.9751 116.9725 138.8981 158.2404 175.9065 196.5183 207.1197 218.0503 226.2968 253.1772 265.4440 306.8536 320.2567 394.2878 403.1518 418.1414 434.3742 485.5120 503.3959 548.5594 633.9923 723.5874 733.2594 765.2515 772.6317 821.7240 875.9714 889.4076 898.2363 899.7176 920.0394 940.9871 943.1684 956.4929 985.4414 990.8665 1013.7401 1019.9421 1039.6964 1047.4753 1068.2585 1081.7899 1090.2157 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