Gaussian 09 GINC-KIMIK2021 CBGUSER 000138427 EM64L-G09RevD.01 12-Jul-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 148.1171 0 1 AuxInfo=1/0/N:12,8,9,10,11,4,5,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10482.inp" -scrdir="/scratch/" chk=000138427.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 000138427 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 3 32 3 4 5 12 6 7 8 13 14 9 15 16 10 17 18 11 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 1.4359 0.9716 1.5657 1.5541 1.5548 1.5512 1.5443 1.5468 1.5294 1.0957 1.0976 1.5262 1.0986 1.0976 1.526 1.0975 1.0978 1.5271 1.0952 1.0978 1.5241 1.0963 1.0959 1.5212 1.0963 1.0956 1.0962 1.0959 1.0961 1.0968 1.0964 1.0934 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 10 10 17 3 3 3 11 11 19 4 4 4 10 10 21 5 5 5 11 11 23 6 6 6 8 8 25 7 7 7 9 9 27 2 2 2 29 29 30 1 2 2 2 2 2 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 32 4 5 12 5 12 12 2 6 7 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 108.5312 109.8197 110.474 111.8245 109.9664 108.524 106.1517 109.89 107.6062 105.6397 111.8236 111.7491 109.8663 113.3485 110.6071 110.0244 107.9048 108.8429 105.8094 114.3088 109.3943 110.0042 107.8308 108.8719 106.0893 113.5295 109.9206 109.8713 109.0217 109.5303 104.5815 112.6743 111.2171 109.6294 108.5191 107.787 106.7857 112.1631 109.3025 110.0791 109.2972 109.6037 106.2153 111.5305 109.3387 110.2775 109.3908 109.8192 106.3436 112.1869 109.4088 109.9452 109.4294 109.4561 106.2365 111.4252 109.5218 109.9185 109.5581 109.65 106.6492 110.7731 112.607 111.6316 107.3356 106.9398 107.2691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 32 32 32 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 6 7 1 6 7 1 6 7 1 6 7 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 29 30 31 29 30 31 29 30 31 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 71.9884 -49.9882 -167.3155 -171.3434 -51.9125 71.7206 67.1893 -173.3797 -49.7467 -50.8052 68.6258 -167.7412 53.6144 -67.7221 175.7374 175.3853 54.0489 -62.4916 -68.901 169.7625 53.2221 50.6661 -70.3465 173.4964 -70.7143 168.2731 52.116 172.0837 51.0711 -65.086 -176.0965 -55.887 64.8476 -54.806 65.4035 -173.8619 63.356 -176.4345 -55.6999 173.2449 50.8395 -63.7248 52.4766 -69.9288 175.5068 -72.2108 165.3837 50.8194 -65.7662 172.1306 54.267 53.7097 -68.3935 173.7428 178.4401 56.337 -61.5267 -54.2872 -175.6702 68.031 68.5549 -52.828 -169.1269 -177.0659 61.5511 -54.7477 -53.5343 -174.6465 68.7642 68.3395 -52.7727 -169.3619 -176.9768 61.911 -54.6782 -52.0935 -173.7334 69.9571 70.8078 -50.8321 -167.1416 -175.3109 63.0492 -53.2603 -55.9442 -177.3215 65.8192 67.6687 -53.7086 -170.5679 -177.034 61.5887 -55.2706 52.2202 173.8483 -70.1086 173.6061 -64.7657 51.2774 -70.3678 51.2604 167.3035 54.8558 176.212 -67.0631 175.9377 -62.7062 54.0187 -67.706 53.6502 170.3751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6203 LenP2D= 21881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.22D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00494 0.00513 0.00548 0.00613 0.00681 0.01187 0.01390 0.02177 0.02324 0.02441 0.03646 0.03669 0.03939 0.04148 0.04277 0.04487 0.04672 0.04813 0.04835 0.04939 0.04996 0.05155 0.05382 0.05572 0.05590 0.05659 0.05726 0.05854 0.06061 0.06671 0.07066 0.08002 0.08043 0.08118 0.08148 0.08209 0.08337 0.08424 0.08497 0.08670 0.08774 0.09126 0.09778 0.10776 0.12057 0.12121 0.12608 0.13413 0.15268 0.15798 0.15999 0.16043 0.16216 0.16589 0.18665 0.19422 0.23528 0.26323 0.26465 0.27052 0.27395 0.27849 0.28278 0.29034 0.29045 0.29128 0.29594 0.29802 0.32378 0.33720 0.33853 0.33936 0.33951 0.33963 0.34009 0.34021 0.34049 0.34095 0.34102 0.34122 0.34138 0.34159 0.34167 0.34172 0.34231 0.34348 0.34582 0.35115 0.52482 RFO step: Lambda=-7.52651667D-07. 1 2 3 0.00119529 0.00000120 0.00000000 0.00000158 0.00000119 0.00000119 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 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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.81954 1.87307 2.98777 2.95458 2.95151 2.93820 2.93667 2.92845 2.92386 2.09266 2.09582 2.92036 2.09471 2.09698 2.92539 2.09889 2.09239 2.91653 2.09135 2.09086 2.92239 2.09282 2.09409 2.91872 2.09288 2.09614 2.09263 2.09407 2.09281 2.09053 2.09092 2.08737 2.09055 1.88870 1.90752 1.92100 1.93728 1.92381 1.90556 1.86844 1.92313 1.89142 1.80173 1.94531 1.96189 1.93407 1.98608 1.91472 1.88985 1.89378 1.91909 1.85596 2.00184 1.88564 1.89331 1.88530 1.92525 1.86759 1.98238 1.90331 1.88750 1.89582 1.93056 1.86026 1.97322 1.91002 1.87074 1.91047 1.92458 1.87181 1.93841 1.91443 1.91962 1.92068 1.91111 1.85791 1.92380 1.90972 1.93077 1.92556 1.91478 1.85826 1.94271 1.91318 1.91456 1.92543 1.90833 1.85770 1.93227 1.91522 1.89886 1.93061 1.90939 1.87635 1.91352 1.97776 1.93878 1.87176 1.86502 1.89247 1.23307 -0.89962 -2.95146 -3.01616 -0.91561 1.26785 1.15192 -3.03072 -0.84725 -0.91341 1.18713 -2.91259 0.95558 -1.16955 3.09500 3.06898 0.94385 -1.07478 -1.16645 2.99160 0.97297 0.89215 -1.21135 3.05307 -1.21319 2.96650 0.94774 2.99939 0.89589 -1.12287 -3.10058 -1.01020 1.12528 -0.99668 1.09371 -3.05399 1.08574 -3.10706 -0.97158 3.05670 0.93980 -1.07655 0.93761 -1.17929 3.08754 -1.26129 2.90500 0.88865 -1.14767 3.00118 0.97675 0.92425 -1.21008 3.04867 3.11386 0.97953 -1.04490 -0.97313 -3.10011 1.14530 1.16357 -0.96342 -3.00119 -3.09641 1.05979 -0.97798 -0.97000 -3.09047 1.15079 1.13368 -0.98679 -3.02871 -3.11382 1.04889 -0.99304 -0.93730 -3.07228 1.17707 1.18378 -0.95119 -2.98504 -3.06346 1.08475 -0.94909 -0.98726 -3.12320 1.11154 1.14683 -0.98911 -3.03756 -3.08111 1.06614 -0.98231 0.92976 3.05765 -1.18824 3.05309 -1.10221 0.93509 -1.19365 0.93423 2.97153 0.98288 3.10981 -1.10962 3.09390 -1.06235 1.00140 -1.14739 0.97954 3.04329 0.00008 -0.00022 -0.00002 0.00003 -0.00008 0.00010 -0.00010 -0.00020 0.00000 0.00003 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00006 -0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00004 0.00005 0.00002 -0.00007 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00002 0.00002 0.00004 0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00007 -0.00001 -0.00003 -0.00006 0.00002 -0.00006 0.00004 -0.00006 -0.00001 -0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00008 -0.00006 -0.00005 -0.00002 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00005 0.00003 0.00004 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00003 -0.00004 0.00008 0.00004 0.00006 0.00000 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 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-0.00022 -0.00055 -0.00043 -0.00102 -0.00040 -0.00029 -0.00088 -0.00062 -0.00051 -0.00110 0.00046 -0.00044 -0.00068 0.00014 -0.00033 0.00028 -0.00052 -0.00059 0.00003 0.00009 -0.00017 -0.00017 -0.00001 -0.00016 -0.00004 -0.00001 -0.00010 0.00015 -0.00015 0.00000 -0.00004 -0.00003 -0.00009 -0.00008 -0.00012 0.00003 -0.00015 -0.00003 0.00000 -0.00003 -0.00020 0.00004 -0.00007 -0.00027 -0.00007 0.00042 0.00084 -0.00081 -0.00030 -0.00010 0.00045 0.00000 -0.00057 0.00030 0.00025 -0.00049 0.00005 0.00010 0.00027 -0.00013 0.00001 -0.00032 -0.00035 0.00045 -0.00012 0.00055 -0.00018 -0.00034 -0.00040 0.00066 0.00025 0.00030 -0.00014 -0.00067 0.00026 0.00010 0.00058 -0.00034 -0.00027 -0.00034 0.00037 -0.00004 -0.00003 0.00012 -0.00004 -0.00041 0.00039 0.00003 -0.00019 -0.00006 0.00006 -0.00026 -0.00003 0.00004 -0.00006 0.00007 0.00010 -0.00014 0.00025 0.00001 0.00025 -0.00016 0.00028 -0.00065 0.00012 0.00010 0.00039 -0.00008 0.00001 -0.00056 -0.00058 -0.00124 -0.00039 -0.00099 -0.00049 -0.00072 -0.00021 0.00029 0.00007 -0.00087 -0.00037 -0.00060 -0.00075 -0.00069 -0.00051 -0.00078 -0.00072 -0.00054 -0.00155 -0.00149 -0.00131 -0.00001 -0.00082 -0.00059 0.00032 -0.00049 -0.00026 0.00118 0.00038 0.00061 0.00334 0.00338 0.00301 0.00359 0.00363 0.00326 0.00240 0.00244 0.00207 0.00167 0.00109 0.00140 0.00092 0.00034 0.00065 0.00074 0.00015 0.00046 -0.00124 -0.00106 -0.00102 -0.00093 -0.00074 -0.00070 -0.00072 -0.00053 -0.00049 0.00104 0.00067 0.00121 0.00111 0.00073 0.00128 0.00065 0.00028 0.00083 0.00036 0.00017 0.00058 0.00111 0.00091 0.00132 0.00092 0.00072 0.00113 -0.00023 -0.00033 -0.00016 0.00055 0.00045 0.00063 -0.00016 -0.00026 -0.00009 0.00130 0.00133 0.00196 0.00136 0.00139 0.00202 0.00058 0.00061 0.00124 -0.00044 -0.00035 -0.00042 -0.00016 -0.00007 -0.00014 -0.00061 -0.00053 -0.00059 -0.00081 -0.00073 -0.00145 -0.00055 -0.00048 -0.00120 -0.00086 -0.00079 -0.00151 2.82001 1.87263 2.98709 2.95472 2.95118 2.93847 2.93616 2.92786 2.92389 2.09275 2.09564 2.92019 2.09470 2.09682 2.92535 2.09888 2.09229 2.91668 2.09121 2.09086 2.92235 2.09280 2.09400 2.91865 2.09275 2.09617 2.09249 2.09404 2.09281 2.09050 2.09072 2.08741 2.09048 1.88844 1.90746 1.92142 1.93812 1.92300 1.90526 1.86834 1.92358 1.89142 1.80116 1.94561 1.96215 1.93357 1.98613 1.91482 1.89012 1.89365 1.91909 1.85565 2.00149 1.88608 1.89319 1.88586 1.92507 1.86725 1.98198 1.90396 1.88775 1.89611 1.93041 1.85959 1.97348 1.91012 1.87132 1.91012 1.92431 1.87147 1.93878 1.91439 1.91959 1.92081 1.91107 1.85750 1.92419 1.90974 1.93058 1.92551 1.91484 1.85801 1.94269 1.91322 1.91450 1.92550 1.90844 1.85756 1.93252 1.91523 1.89911 1.93045 1.90967 1.87570 1.91364 1.97786 1.93917 1.87167 1.86503 1.89190 1.23249 -0.90085 -2.95185 -3.01715 -0.91611 1.26714 1.15172 -3.03043 -0.84718 -0.91429 1.18675 -2.91319 0.95483 -1.17024 3.09449 3.06820 0.94313 -1.07533 -1.16800 2.99011 0.97166 0.89213 -1.21217 3.05248 -1.21287 2.96601 0.94748 3.00057 0.89626 -1.12226 -3.09724 -1.00681 1.12829 -0.99308 1.09735 -3.05073 1.08814 -3.10461 -0.96951 3.05837 0.94089 -1.07516 0.93853 -1.17895 3.08819 -1.26055 2.90515 0.88911 -1.14891 3.00013 0.97573 0.92333 -1.21082 3.04797 3.11315 0.97900 -1.04539 -0.97209 -3.09944 1.14651 1.16467 -0.96268 -2.99991 -3.09576 1.06007 -0.97715 -0.96964 -3.09030 1.15136 1.13479 -0.98587 -3.02739 -3.11290 1.04961 -0.99190 -0.93753 -3.07261 1.17691 1.18434 -0.95074 -2.98441 -3.06362 1.08449 -0.94918 -0.98596 -3.12187 1.11350 1.14819 -0.98772 -3.03554 -3.08053 1.06675 -0.98107 0.92932 3.05729 -1.18866 3.05293 -1.10228 0.93495 -1.19426 0.93371 2.97094 0.98207 3.10908 -1.11108 3.09334 -1.06284 1.00020 -1.14826 0.97875 3.04178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000036 0.006914 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370971e-06 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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 3 32 3 4 5 12 6 7 8 13 14 9 15 16 10 17 18 11 19 20 10 21 22 11 23 24 25 26 27 28 29 30 31 1.492 0.9912 1.5811 1.5635 1.5619 1.5548 1.554 1.5497 1.5472 1.1074 1.1091 1.5454 1.1085 1.1097 1.5481 1.1107 1.1072 1.5434 1.1067 1.1064 1.5465 1.1075 1.1081 1.5445 1.1075 1.1092 1.1074 1.1081 1.1075 1.1063 1.1065 1.1046 1.1063 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 8 8 13 2 2 2 9 9 15 3 3 3 10 10 17 3 3 3 11 11 19 4 4 4 10 10 21 5 5 5 11 11 23 6 6 6 8 8 25 7 7 7 9 9 27 2 2 2 29 29 30 1 2 2 2 2 2 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 32 4 5 12 5 12 12 2 6 7 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 108.2147 109.293 110.065 110.998 110.2262 109.1803 107.054 110.1874 108.3703 103.2317 111.458 112.4082 110.8138 113.7937 109.7052 108.2807 108.5057 109.9556 106.3389 114.6969 108.0391 108.4786 108.0198 110.3085 107.0051 113.5822 109.0514 108.146 108.6223 110.6129 106.585 113.0573 109.436 107.1857 109.4616 110.2705 107.2469 111.0628 109.6887 109.9861 110.047 109.4985 106.4506 110.2254 109.4188 110.6251 110.3267 109.7087 106.4706 111.3094 109.6171 109.6961 110.3188 109.3395 106.4383 110.7109 109.7339 108.7969 110.6157 109.4002 107.5071 109.6367 113.3173 111.0837 107.2437 106.8576 108.4304 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D103 D104 D105 D106 D107 D108 D109 D110 32 32 32 4 4 4 5 5 5 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 6 7 1 6 7 1 6 7 1 6 7 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 29 30 31 29 30 31 29 30 31 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 70.65 -51.5442 -169.1061 -172.813 -52.4608 72.6427 66.0003 -173.6475 -48.544 -52.3348 68.0174 -166.879 54.7507 -67.0103 177.3306 175.8395 54.0785 -61.5805 -66.8327 171.4063 55.7472 51.1163 -69.4054 174.9282 -69.5104 169.9679 54.3015 171.8523 51.3306 -64.3357 -177.6503 -57.88 64.474 -57.1053 62.6651 -174.981 62.2083 -178.0213 -55.6674 175.136 53.8466 -61.6819 53.7212 -67.5683 176.9032 -72.2664 166.4442 50.9156 -65.7565 171.9551 55.9639 52.9557 -69.3327 174.6761 178.4112 56.1228 -59.8684 -55.7562 -177.6233 65.6209 66.6674 -55.1997 -171.9555 -177.4112 60.7217 -56.0341 -55.577 -177.071 65.9352 64.9553 -56.5386 -173.5324 -178.409 60.097 -56.8968 -53.7033 -176.0284 67.4409 67.8258 -54.4993 -171.03 -175.5232 62.1517 -54.379 -56.5656 -178.946 63.6866 65.7085 -56.6718 -174.0393 -176.5345 61.0852 -56.2823 53.2712 175.1902 -68.0813 174.9291 -63.1519 53.5766 -68.3913 53.5277 170.2562 56.3147 178.179 -63.5767 177.2673 -60.8684 57.3759 -65.7407 56.1236 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,8,9,10,11,4,5,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.458240 0.000000 1.435904 1.565692 0.000000 3.811309 1.554067 2.552748 0.000000 3.028136 1.554771 2.563524 2.546089 0.000000 2.405884 2.575680 1.544338 2.952686 3.940481 0.000000 2.377422 2.576618 1.546850 3.160769 2.945876 2.530083 0.000000 4.265061 2.576430 2.988167 1.529366 3.929310 2.531414 3.749152 0.000000 3.563851 2.588458 2.992724 3.176505 1.526174 4.406266 2.518626 4.536421 0.000000 3.785662 3.012718 2.568161 2.533828 4.419979 1.526033 3.163628 1.524053 4.781299 0.000000 2.943081 3.008263 2.558526 3.766058 2.519426 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5.576776 2.836769 3.088671 2.503784 4.995431 4.493584 2.712072 3.877904 4.344264 5.231077 1.774701 0.000000 4.360291 3.556719 4.023390 4.181021 2.180100 5.499359 3.504794 5.629397 1.107503 5.927906 2.191008 4.679411 3.792437 4.401316 2.465717 2.524758 6.121851 6.015596 3.837329 4.350946 6.211563 6.247779 0.000000 4.357586 2.931082 3.439174 2.930765 2.196876 4.633260 2.830028 4.294871 1.109231 4.651489 2.184371 4.349327 2.226057 3.270574 3.091511 2.523667 5.401248 5.223121 2.663548 3.844653 4.695425 5.097775 1.775826 0.000000 4.649713 4.039636 3.541193 3.512386 5.508970 2.184904 4.190847 2.192521 5.927584 1.107373 5.636944 4.482891 3.846534 4.354875 6.116212 6.051250 2.468628 2.546874 3.820202 4.399468 2.554196 2.484741 7.033202 5.746011 0.000000 4.261817 3.485320 2.906008 2.854708 4.657644 2.186491 2.940493 2.180492 4.663208 1.108135 4.316191 4.509250 2.686629 3.859804 5.404244 5.275218 3.089781 2.499064 2.253642 3.274461 2.478320 3.090461 5.756794 4.337638 1.774470 0.000000 3.917875 4.057080 3.530402 4.594605 3.503780 4.734424 2.182359 5.592254 2.194669 5.231514 1.107468 5.466062 3.967951 5.321823 3.801705 4.357950 5.638952 4.803533 2.491204 2.531905 6.170687 6.419867 2.546263 2.507497 6.244631 4.744291 0.000000 2.608166 3.410455 2.844250 4.508179 2.798040 4.271568 2.169342 5.532475 2.178181 5.209306 1.106262 4.484884 4.298237 5.201604 2.596710 3.813800 4.911277 4.407200 3.083112 2.485960 6.359668 6.104775 2.504739 3.094195 6.207809 5.083434 1.785333 0.000000 3.971905 2.190440 3.543270 2.747792 2.747985 4.123031 4.774343 3.473154 4.239041 4.438058 5.024839 1.106468 3.725604 2.456775 2.970680 2.528627 3.835627 5.165255 5.075179 5.640935 4.277808 3.086784 4.862039 4.550080 5.155756 5.173339 6.066100 5.182619 0.000000 3.259448 2.235444 2.856913 2.848260 3.505579 2.843644 4.355188 2.848563 4.811836 3.357629 5.093044 1.104589 3.891261 3.120354 3.671789 3.783270 2.236169 3.836358 4.690776 4.977541 3.848226 2.255928 5.659717 5.137827 3.862890 4.308580 6.142703 5.220937 1.780166 0.000000 2.639605 2.208808 2.877182 3.516591 2.714530 3.628514 4.220196 4.157235 4.137579 4.542609 4.465486 1.106270 4.363779 3.723327 2.365167 3.077278 3.240894 4.451527 4.871694 4.851423 5.184494 3.863892 4.738736 4.798257 5.262521 5.280646 5.572617 4.284447 1.777088 1.793491 0.000000 0.991187 2.770070 2.033020 4.126805 3.520539 2.566315 3.256121 4.419904 4.360059 4.012675 3.886692 2.643220 4.709689 4.838127 3.151334 4.394913 2.314820 2.892534 4.131686 3.400154 5.520145 4.376665 5.104140 5.089840 4.639708 4.622124 4.892041 3.539287 3.709261 2.754491 2.202514 0.000000 1.2546118 0.8631748 0.7905325 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6195 LenP2D= 21820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.34D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.350362472884 -505.438452949547 -0.088090476663 -505.696910311347 -0.258457361800 -505.699495306889 -0.002584995542 -505.702396287642 -0.002900980753 -505.702482087332 -0.000085799690 -505.702495396120 -0.000013308788 -505.703044342413 -0.000548946293 -505.703044938343 -0.000000595930 -505.703044945437 -0.000000007094 -505.703045007199 -0.000000061762 -505.703045007937 -0.000000000738 -505.703045008029 -0.000000000092 -505.703045008051 -0.000000000022 -505.703045008037 0.000000000014 -505.703045008 15 5.035947519655e+02 -2.818502034099e+03 9.880692849784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.94333983e-01 3.03303954e-01 1.22371813e-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 8 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 -0.025595520 -0.012723755 -0.010297608 -0.000778210 0.013250660 0.000857607 0.011097959 -0.000948509 0.017931577 -0.000234651 -0.001989335 -0.000391355 -0.000511529 -0.002392110 -0.000281500 0.001156514 -0.000860137 0.002468076 -0.004719974 -0.000907276 -0.003612062 0.002941032 0.003282444 0.001669065 -0.003500040 0.003100795 0.001716617 0.004215366 -0.002371513 0.001359871 -0.003910689 -0.001889041 0.000548826 0.001065409 -0.005708237 0.000838432 -0.005088909 -0.002725477 0.005660178 -0.002036360 0.007206546 -0.001800261 -0.000995823 -0.002247318 -0.006504336 0.003621280 0.007604713 0.000326470 0.003448082 0.005184053 -0.007724193 -0.004562540 -0.006256477 0.000491355 0.005752903 0.002135272 0.004439842 0.004641162 -0.005565915 -0.003762003 0.004016510 0.002810124 0.005864078 0.003917861 0.003085451 -0.006196042 -0.006722725 0.003740013 0.000447082 0.003062021 0.001767856 0.007982128 0.006958946 -0.003376396 0.000085111 -0.003141206 -0.003258660 0.006355567 -0.003760534 -0.004283886 0.005663234 -0.001438274 -0.001535749 -0.006262676 -0.000337986 0.005376825 0.002075458 0.008153535 -0.001444743 -0.001369615 -0.005339731 -0.001012904 -0.004734574 0.008626119 0.002952686 -0.013844348 0.025595520 0.005745894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.709627560191 -505.709645450216 -0.000017890025 -505.709644060241 0.000001389975 -505.709646215710 -0.000002155469 -505.709646249776 -0.000000034066 -505.709646251026 -0.000000001250 -505.709646251075 -0.000000000049 -505.709646251074 0.000000000001 -505.709646251 8 5.029380668305e+02 -2.802531261816e+03 9.805026402490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744061 -9.944181 -9.903587 -9.890405 -9.888274 -9.887917 -9.885548 -9.879915 -9.879282 -9.879258 -9.877686 -9.875534 -0.912014 -0.759005 -0.712830 -0.691985 -0.659037 -0.634600 -0.604677 -0.563315 -0.531679 -0.519835 -0.501041 -0.468019 -0.429594 -0.412019 -0.405073 -0.389792 -0.382760 -0.368742 -0.363349 -0.356228 -0.344225 -0.337312 -0.325861 -0.311745 -0.309668 -0.304384 -0.290936 -0.285452 -0.279884 -0.277810 -0.267656 -0.253995 -0.246755 -0.238213 -0.202499 0.048180 0.073036 0.087749 0.098441 0.104667 0.109566 0.122904 0.125356 0.127832 0.136070 0.138324 0.143116 0.146076 0.159029 0.163212 0.168281 0.179206 0.187003 0.191412 0.200609 0.201144 0.209347 0.215297 0.217508 0.221387 0.225645 0.231994 0.235660 0.243852 0.246403 0.247739 0.256525 0.282686 0.292756 0.301518 0.309372 0.321294 0.325352 0.334495 0.344400 0.357802 0.371340 0.381753 0.395821 0.406403 0.420275 0.427490 0.437715 0.443864 0.453015 0.468922 0.486037 0.496336 0.516147 0.520708 0.548164 0.556333 0.562558 0.576959 0.585285 0.606439 0.621231 0.662337 0.721294 0.752025 0.789361 0.821228 0.848628 0.867205 0.892447 0.917826 0.931148 0.945819 0.969692 0.985876 1.014732 1.020814 1.037656 1.047218 1.073259 1.099495 1.107126 1.110513 1.128513 1.140361 1.149350 1.180253 1.192243 1.194012 1.206543 1.230195 1.234708 1.271493 1.307813 1.340953 1.371245 1.415033 1.444307 1.470323 1.488235 1.804560 22.448793 22.559981 22.600971 22.619848 22.654361 22.668257 22.679208 22.696008 22.704080 22.712475 22.731974 41.584143 29.117651 15.960910 15.959507 15.958343 15.958097 15.956457 15.957228 15.955865 15.956173 15.958246 15.957120 15.957949 2.472780 1.380697 1.331629 1.384006 1.504928 1.422589 1.386300 1.376457 1.455237 1.319299 1.265662 1.430004 1.090809 0.954050 1.010436 1.100530 1.065358 1.285037 1.074751 1.095256 1.080452 1.172880 1.222888 1.255730 1.255282 1.202622 1.216312 1.321925 1.259131 1.504886 1.308427 1.440210 1.466685 1.573229 2.129009 1.401520 1.188406 1.094686 1.265517 1.021886 1.072524 1.282016 1.219852 1.111105 1.163987 1.154407 1.189623 1.462169 0.997542 1.350079 1.157479 1.270647 1.247330 1.247416 1.301596 1.246912 1.375123 1.136841 1.183288 1.297289 1.317178 1.518685 1.314803 1.502170 1.404537 1.378299 1.444838 1.369271 1.389417 1.406688 1.448662 1.515683 1.327532 1.618008 1.594974 2.015610 2.115715 2.195022 1.655831 2.292327 2.003362 1.684230 2.249900 2.394604 2.308721 2.380941 2.310817 2.567706 2.371113 1.992837 1.993656 2.062198 2.094686 2.000819 1.920099 1.873081 1.874821 1.910127 2.218464 1.841795 2.079935 2.512754 2.516724 2.740343 2.954866 2.843741 2.893759 2.977599 3.021257 2.999712 3.098694 3.096381 3.052548 3.083515 2.769130 2.688373 2.708164 2.653270 2.612621 2.673719 2.697129 2.724910 2.776450 2.825409 2.711630 2.821025 2.767033 2.768378 2.850451 2.797591 2.998172 2.826703 3.025892 3.058032 2.980020 5.145758 57.422555 57.416561 57.405713 57.413091 57.408683 57.396529 57.363839 57.372686 57.392514 57.395429 57.398175 105.844360 5.029380668305D+02 PT923.500S 2017-07-12T15:15:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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1.13237 0.85939 0.94256 0.94074 1.17341 1.29703 0.96067 0.43127 0.51294 0.22403 1.17440 0.81394 0.71963 0.53129 0.86342 0.84803 0.84881 -0.05267 -0.03539 -0.06931 1.17454 0.81383 0.73598 0.54930 0.86121 0.87634 0.73979 -0.01375 -0.00098 -0.02091 1.17430 0.81415 0.72017 0.65688 0.86359 0.90488 0.88661 0.08992 0.20221 0.16330 1.17431 0.81413 0.72088 0.65992 0.86211 0.89593 0.89600 0.09279 0.17665 0.16005 1.17430 0.81412 0.72123 0.65946 0.86740 0.91201 0.88096 0.09697 0.20795 0.18001 1.17427 0.81412 0.72315 0.64344 0.86843 0.90686 0.89257 0.09094 0.19463 0.17500 1.17429 0.81423 0.72117 0.63906 0.87513 0.86154 0.91865 0.12483 0.08319 0.20580 1.17429 0.81424 0.72201 0.63036 0.90276 0.86523 0.88751 0.17930 0.07896 0.16718 1.17430 0.81426 0.72254 0.62672 0.90441 0.86667 0.88347 0.17638 0.08274 0.15405 1.17428 0.81424 0.72202 0.63559 0.86973 0.86126 0.92806 0.12306 0.08223 0.19135 1.17424 0.81423 0.72067 0.73271 0.91441 0.90707 0.88617 0.22454 0.26221 0.18649 0.51634 0.27570 0.51452 0.28932 0.51222 0.27767 0.51428 0.30070 0.51451 0.29586 0.51259 0.27014 0.51602 0.28150 0.51296 0.27213 0.51469 0.28287 0.51566 0.28414 0.51491 0.28541 0.51587 0.28872 0.51476 0.28334 0.51498 0.28056 0.51545 0.29116 0.51169 0.26496 0.51031 0.26651 0.51377 0.26864 0.51113 0.27239 0.49080 0.18242 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 O 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 -0.474408 0.357864 0.284626 -0.476017 -0.452772 -0.514410 -0.483411 -0.417894 -0.421839 -0.405537 -0.401834 -0.822745 0.207956 0.196158 0.210113 0.185018 0.189625 0.217265 0.202479 0.214913 0.202441 0.200206 0.199682 0.195406 0.201893 0.204457 0.193387 0.223347 0.223186 0.217585 0.216482 0.326779 0.00000 6.10488118e-01 3.39024074e-01 1.23314715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5517 0.8617 0.3134 1.8024 -76.5118 -77.4129 -73.6581 -1.9663 -2.6150 -1.7499 -0.6508 -1.5520 2.2028 -1.9663 -2.6150 -1.7499 -2.9193 -2.0042 -12.0403 1.5629 -1.2894 0.2218 3.6254 -2.5800 3.3387 4.5170 -1256.0764 -731.9934 -535.5447 -5.7107 3.8243 -2.0944 2.0973 3.4408 18.0033 -340.9155 -311.3280 -231.6800 -0.4697 -3.2288 -5.4518 0 -505.7096463 8.486E-9 8.222E-5 -0.4838876,-1.1538625,1.63775,-1.4618683,-1.9441738,-1.3010038 C01 [X(C11H20O1)] 0.6104881 0.3390241 0.1233147 @ 0.000031791 -0.000097668 -0.000177948 -0.000091684 -0.000348145 -0.000022495 0.000106735 0.000250338 0.000198834 -0.000024284 0.000160423 -0.000058897 0.000070327 0.000031378 0.000037034 -0.000179748 0.000043299 0.000034474 0.000218142 0.000024294 -0.000233408 -0.000040918 -0.000099467 0.000002132 0.000068248 -0.000050381 -0.000048029 -0.000004479 0.000000348 -0.000000422 0.000028368 0.000099070 -0.000013624 -0.000052832 0.000211146 0.000053970 -0.000000254 0.000007385 0.000045299 0.000013114 -0.000041658 0.000038982 -0.000002384 0.000078911 -0.000006716 0.000008102 -0.000019211 0.000004782 0.000013605 -0.000085761 -0.000030453 0.000032133 0.000000135 -0.000044645 -0.000022319 -0.000034567 -0.000018828 -0.000049460 -0.000017717 0.000032545 0.000024522 -0.000000428 -0.000007460 0.000021957 0.000005664 0.000045865 0.000025783 -0.000002705 0.000008574 -0.000003923 0.000036449 0.000027460 -0.000036492 -0.000013585 -0.000007275 0.000005421 -0.000038840 0.000000633 -0.000030549 -0.000005049 -0.000001021 -0.000063639 -0.000033262 0.000036335 0.000024089 -0.000048300 -0.000003570 -0.000003316 -0.000017539 -0.000046344 0.000044840 0.000040229 -0.000023386 -0.000130895 -0.000034785 0.000177604 148.1171 AuxInfo=1/0/N:12,8,9,10,11,4,5,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138427 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,8,9,10,11,4,5,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8753.inp" -scrdir="/scratch/" chk=000138427-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 000138427 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000080 0.008449 0.003247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.989011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.3809572145 160 368 160 47 47 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 32 32 32 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 0 148.1171 AuxInfo=1/0/N:12,8,9,10,11,4,5,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520727 0.000000 1.492038 1.581059 0.000000 3.881317 1.563497 2.564712 0.000000 3.060807 1.561871 2.575584 2.563684 0.000000 2.470353 2.590823 1.554021 2.962571 3.958929 0.000000 2.384558 2.601770 1.549669 3.193134 2.958584 2.554975 0.000000 4.361715 2.605845 3.022789 1.547240 3.966265 2.554992 3.809940 0.000000 3.604582 2.616222 3.020177 3.199010 1.545385 4.442371 2.540383 4.584326 0.000000 3.874263 3.046225 2.595442 2.550563 4.455422 1.548050 3.206139 1.546464 4.822118 0.000000 2.942878 3.041760 2.580088 3.809710 2.534586 3.946497 1.543359 4.858694 1.544522 4.590974 0.000000 2.936468 1.554826 2.584378 2.541526 2.506254 3.154895 3.956938 3.131638 3.925210 3.744494 4.389869 0.000000 4.249010 2.199641 2.854210 1.107388 2.752609 3.375198 2.900965 2.169773 2.809022 2.830118 3.398835 3.501760 0.000000 4.685689 2.182282 3.521164 1.109059 2.792304 3.972230 4.180473 2.189809 3.598779 3.511867 4.542789 2.718777 1.774070 0.000000 2.768893 2.177245 2.864577 3.505682 1.108473 4.311798 3.364359 4.769336 2.162581 5.112408 2.790239 2.633908 3.803293 3.737802 0.000000 4.074756 2.183911 3.529730 2.735099 1.109673 4.758281 3.967411 4.216524 2.193165 5.031770 3.503219 2.752632 2.987538 2.502414 1.783130 0.000000 2.655184 2.883265 2.185271 3.395617 4.329304 1.110684 3.499193 2.848455 5.114326 2.174439 4.748919 2.854504 4.074857 4.229173 4.528103 5.031398 0.000000 2.703926 3.535676 2.170888 3.960687 4.737251 1.107246 2.698821 3.517973 4.993014 2.197575 4.168661 4.146575 4.190081 5.014316 4.988634 5.643148 1.778109 0.000000 3.362370 2.915896 2.183484 2.923777 3.388975 2.758743 1.106696 3.410852 2.824706 2.834201 2.178275 4.378433 2.345894 3.929766 4.062229 4.221163 3.818207 2.960741 0.000000 2.535392 3.532347 2.153813 4.171549 3.951508 2.754053 1.106437 4.532326 3.503316 3.592983 2.188467 4.716380 3.910699 5.206041 4.170430 5.005446 3.685721 2.435101 1.781875 0.000000 5.416961 3.552908 4.019172 2.185191 4.745119 3.513537 4.565332 1.107476 5.200993 2.189117 5.567850 4.120138 2.470110 2.528956 5.653595 4.851329 3.861454 4.357878 3.942980 5.287514 0.000000 4.561769 2.904884 3.456897 2.189516 4.340653 2.864705 4.555257 1.108143 5.247973 2.182554 5.576776 2.836769 3.088671 2.503784 4.995431 4.493584 2.712072 3.877903 4.344263 5.231076 1.774701 0.000000 4.360292 3.556720 4.023390 4.181021 2.180100 5.499360 3.504794 5.629397 1.107504 5.927907 2.191008 4.679411 3.792438 4.401316 2.465717 2.524759 6.121852 6.015596 3.837328 4.350946 6.211563 6.247779 0.000000 4.357586 2.931082 3.439173 2.930765 2.196875 4.633259 2.830028 4.294871 1.109231 4.651489 2.184371 4.349326 2.226057 3.270574 3.091510 2.523667 5.401248 5.223120 2.663547 3.844652 4.695424 5.097775 1.775826 0.000000 4.649712 4.039636 3.541193 3.512386 5.508969 2.184903 4.190847 2.192520 5.927583 1.107372 5.636943 4.482891 3.846534 4.354875 6.116212 6.051250 2.468628 2.546873 3.820201 4.399468 2.554196 2.484741 7.033202 5.746011 0.000000 4.261816 3.485319 2.906008 2.854708 4.657644 2.186491 2.940493 2.180491 4.663208 1.108135 4.316191 4.509250 2.686629 3.859804 5.404244 5.275217 3.089782 2.499064 2.253642 3.274460 2.478320 3.090461 5.756794 4.337637 1.774470 0.000000 3.917875 4.057080 3.530401 4.594605 3.503781 4.734424 2.182359 5.592254 2.194669 5.231515 1.107469 5.466062 3.967952 5.321824 3.801705 4.357950 5.638953 4.803533 2.491204 2.531905 6.170687 6.419867 2.546263 2.507497 6.244631 4.744291 0.000000 2.608166 3.410454 2.844250 4.508179 2.798040 4.271568 2.169342 5.532474 2.178181 5.209306 1.106262 4.484884 4.298237 5.201604 2.596709 3.813800 4.911277 4.407200 3.083111 2.485960 6.359668 6.104774 2.504739 3.094195 6.207808 5.083434 1.785333 0.000000 3.971904 2.190440 3.543269 2.747791 2.747984 4.123031 4.774343 3.473154 4.239040 4.438058 5.024838 1.106468 3.725604 2.456775 2.970680 2.528626 3.835627 5.165254 5.075178 5.640934 4.277807 3.086783 4.862039 4.550080 5.155755 5.173339 6.066100 5.182619 0.000000 3.259448 2.235444 2.856914 2.848260 3.505579 2.843644 4.355189 2.848562 4.811836 3.357630 5.093044 1.104589 3.891261 3.120354 3.671790 3.783270 2.236170 3.836357 4.690776 4.977541 3.848226 2.255928 5.659718 5.137827 3.862890 4.308580 6.142704 5.220937 1.780166 0.000000 2.639605 2.208808 2.877182 3.516590 2.714530 3.628514 4.220196 4.157235 4.137579 4.542610 4.465486 1.106270 4.363779 3.723328 2.365167 3.077278 3.240894 4.451527 4.871693 4.851423 5.184493 3.863892 4.738736 4.798257 5.262520 5.280646 5.572617 4.284447 1.777088 1.793491 0.000000 0.991187 2.770069 2.033020 4.126805 3.520540 2.566315 3.256122 4.419903 4.360059 4.012675 3.886693 2.643220 4.709690 4.838127 3.151335 4.394913 2.314820 2.892535 4.131686 3.400155 5.520144 4.376665 5.104141 5.089840 4.639707 4.622124 4.892042 3.539287 3.709261 2.754491 2.202513 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:12,8,9,10,11,4,5,6,7,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/rA:32OCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2546121 0.8631749 0.7905325 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= 6328 NPrTT= 31188 LenC2= 6195 LenP2D= 21820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.34D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.379535169388 -505.458663700528 -0.079128531140 -505.702577649561 -0.243913949033 -505.705336156679 -0.002758507118 -505.709074465146 -0.003738308467 -505.709228912739 -0.000154447594 -505.709241167462 -0.000012254723 -505.709666157425 -0.000424989963 -505.709666580762 -0.000000423337 -505.709666605580 -0.000000024818 -505.709666670520 -0.000000064940 -505.709666671481 -0.000000000960 -505.709666671780 -0.000000000299 -505.709666671788 -0.000000000008 -505.709666671783 0.000000000005 -505.709666672 15 5.029379604024e+02 -2.802531263149e+03 9.805026788599e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049449. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.00D+02 2.07D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 6.00D+00 2.57D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 1.52D-02 9.02D-03. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 3.29D-06 1.27D-04. 39 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 1.55D-10 9.19D-07. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 7.55D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.402 0.302 111.336 -0.946 1.487 108.166 184.855 -2.824 179.163 1.067 -0.380 186.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1716.400S 2017-07-12T15:23:23.000+02:00 -18.74406 -9.94418 -9.90359 -9.89041 -9.88828 -9.88792 -9.88555 -9.87992 -9.87928 -9.87926 -9.87769 -9.87553 -0.91201 -0.75901 -0.71283 -0.69198 -0.65904 -0.63460 -0.60468 -0.56332 -0.53168 -0.51984 -0.50104 -0.46802 -0.42959 -0.41202 -0.40507 -0.38979 -0.38276 -0.36874 -0.36335 -0.35623 -0.34423 -0.33731 -0.32586 -0.31174 -0.30967 -0.30438 -0.29094 -0.28545 -0.27988 -0.27781 -0.26766 -0.25399 -0.24675 -0.23821 -0.20250 0.04818 0.07303 0.08775 0.09844 0.10467 0.10956 0.12290 0.12535 0.12783 0.13607 0.13832 0.14312 0.14608 0.15903 0.16321 0.16828 0.17921 0.18700 0.19141 0.20061 0.20114 0.20935 0.21530 0.21751 0.22139 0.22564 0.23199 0.23566 0.24385 0.24640 0.24774 0.25652 0.28269 0.29276 0.30152 0.30937 0.32129 0.32535 0.33449 0.34440 0.35780 0.37134 0.38175 0.39582 0.40640 0.42027 0.42749 0.43771 0.44386 0.45301 0.46892 0.48603 0.49633 0.51615 0.52071 0.54816 0.55632 0.56255 0.57695 0.58529 0.60644 0.62123 0.66234 0.72128 0.75202 0.78936 0.82122 0.84862 0.86721 0.89245 0.91782 0.93115 0.94582 0.96969 0.98588 1.01473 1.02081 1.03766 1.04722 1.07326 1.09950 1.10713 1.11051 1.12851 1.14036 1.14935 1.18025 1.19224 1.19401 1.20654 1.23019 1.23471 1.27149 1.30781 1.34096 1.37124 1.41503 1.44430 1.47032 1.48823 1.80456 22.44879 22.55998 22.60097 22.61985 22.65436 22.66826 22.67921 22.69601 22.70408 22.71247 22.73197 41.58414 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 O 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 -0.474395 0.357717 0.284579 -0.475994 -0.452691 -0.514433 -0.483341 -0.417914 -0.421897 -0.405521 -0.401838 -0.822689 0.207966 0.196156 0.210114 0.185011 0.189633 0.217269 0.202470 0.214906 0.202450 0.200214 0.199692 0.195423 0.201890 0.204456 0.193391 0.223351 0.223180 0.217580 0.216484 0.326778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.147616 0.357717 0.284579 -0.071872 -0.057566 -0.107530 -0.065964 -0.015250 -0.026783 0.000825 0.014905 -0.165445 0.00000 -6.13500941e-01 3.29963407e-01 -1.32784230e-01 1.22401511e+02 3.02118435e-01 1.11335622e+02 -9.45822846e-01 1.48672250e+00 1.08166188e+02 -22.8850 -9.0648 0.0004 0.0006 0.0008 34.8566 130.0661 159.8451 172.3738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 129.9478 159.7158 172.3405 220.3059 246.8949 250.3125 289.9561 325.6362 330.7516 349.0124 351.2688 377.1659 423.2965 426.2668 460.4303 468.9082 511.4377 533.7449 576.4295 616.0005 757.1902 780.2372 808.1571 838.6361 855.7776 867.2466 884.8581 907.8116 923.6087 944.8014 971.8612 979.1200 982.4280 1014.9759 1032.1428 1055.1614 1083.7305 1099.5801 1109.8582 1118.6665 1150.0225 1154.1852 1167.9387 1178.8985 1204.7612 1235.4842 1248.6963 1267.5261 1275.4330 1282.8588 1313.3897 1327.3796 1331.2065 1336.5628 1339.2011 1345.3480 1347.3271 1356.0552 1361.4745 1380.7769 1452.8317 1453.8341 1458.2924 1464.2321 1468.1011 1470.8866 1479.7856 1481.4443 1484.8266 1493.1245 2958.2631 2961.2878 2966.3044 2969.8950 2971.7660 2974.8810 2979.7649 2985.4761 2995.5079 3017.4718 3021.5381 3026.0269 3028.4658 3030.8690 3042.2079 3043.9590 3058.0928 3060.3916 3070.9532 3552.2757 2.6203 2.6786 1.8374 1.6213 1.8330 3.0531 2.2947 1.4371 1.9250 1.9433 2.0521 1.8602 2.7494 2.8611 2.6614 2.5787 3.4197 1.9273 1.8695 3.6180 2.3539 1.6327 1.7092 2.2153 2.3379 1.7707 1.5521 2.3388 1.8442 1.7489 1.7043 2.0089 1.7769 1.7494 1.7086 1.6501 1.4916 1.3759 1.7766 2.8548 1.9232 1.5851 1.6156 2.0507 2.0961 1.4548 1.3427 1.3911 1.6091 1.3096 1.5762 1.3505 1.4250 1.4258 1.4361 1.4563 1.3896 1.4816 1.7237 1.2176 1.0846 1.0843 1.0831 1.0839 1.0790 1.0837 1.0883 1.0801 1.0662 1.0612 1.0629 1.0593 1.0616 1.0558 1.0467 1.0599 1.0623 1.0611 1.0625 1.0964 1.0985 1.0950 1.1009 1.1010 1.1017 1.1019 1.0982 1.1013 1.0983 1.0656 0.0261 0.0403 0.0322 0.0464 0.0658 0.1127 0.1137 0.0898 0.1241 0.1395 0.1492 0.1559 0.2903 0.3063 0.3324 0.3341 0.5270 0.3235 0.3660 0.8089 0.7951 0.5856 0.6577 0.9180 1.0088 0.7847 0.7160 1.1356 0.9269 0.9198 0.9484 1.1347 1.0105 1.0618 1.0724 1.0824 1.0322 0.9802 1.2894 2.1048 1.4986 1.2441 1.2984 1.6792 1.7925 1.3084 1.2335 1.3168 1.5422 1.2698 1.6020 1.4020 1.4878 1.5007 1.5175 1.5530 1.4863 1.6052 1.8825 1.3677 1.3488 1.3503 1.3571 1.3692 1.3702 1.3814 1.4040 1.3967 1.3849 1.3939 5.4804 5.4731 5.5034 5.4867 5.4464 5.5268 5.5574 5.5723 5.6174 5.8818 5.9089 5.9075 5.9491 5.9589 6.0073 6.0157 6.0512 6.0772 6.1027 7.9221 0.3920 0.2141 1.0231 0.2871 2.4197 4.3112 29.8199 62.6937 0.5584 5.4817 4.5341 28.9856 0.2113 0.6648 8.6441 3.7554 5.3347 1.9272 1.4809 1.5713 2.0093 1.4928 5.3140 7.1048 8.0666 8.4243 10.9304 15.2650 11.6339 3.1293 8.8029 33.5086 5.7947 7.0147 4.6584 4.4040 3.1615 1.6747 24.1214 2.2135 5.4607 6.0875 9.7227 3.6947 0.3950 7.1994 4.8581 0.8294 6.8483 1.7424 7.4546 0.8765 2.2005 0.2305 0.6449 0.0651 2.8143 7.0543 14.6189 19.3931 7.5436 9.9610 9.4032 5.4313 12.4700 11.1393 11.6875 8.9884 7.0483 11.6712 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