Gaussian 09 GINC-KIMIK2133 CBGUSER 000087764 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.2965609999998 0 1 AuxInfo=1/0/N:15,11,10,16,17,13,14,8,12,6,7,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:32SSS1P4OC3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;;s5s6;s1;s2s6;s8;s4;s2s7;s6;s9;s10;s13;s14s16;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6346.inp" -scrdir="/scratch/" chk=000087764.chk nprocshared=8 mem=31GB #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 000087764 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 32 32 32 31 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 31.9720718 31.9720718 31.9720718 30.9737634 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 0 0 0 1 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 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 3 4 4 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 4 8 9 12 4 5 11 7 7 9 13 12 10 18 19 14 15 20 21 22 23 24 25 16 26 17 27 28 29 30 17 31 32 2.1232 1.8033 1.7244 1.7045 1.9601 1.6398 1.8212 1.3456 1.4354 1.3983 1.4158 1.3746 1.5247 1.0946 1.0937 1.4087 1.5217 1.0968 1.0968 1.0929 1.0939 1.0942 1.079 1.3974 1.0873 1.3962 1.0864 1.0947 1.0945 1.0947 1.3876 1.0864 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 3 3 5 4 7 7 9 5 5 6 1 1 1 10 10 18 2 2 6 8 8 8 15 15 20 4 4 4 22 22 23 2 2 7 6 6 16 9 9 17 10 10 10 28 28 29 13 13 17 14 14 16 1 2 4 4 4 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 12 3 5 11 5 11 11 7 9 13 13 6 12 12 10 18 19 18 19 19 6 14 14 15 20 21 20 21 21 22 23 24 23 24 24 7 25 25 16 26 26 17 27 27 28 29 30 29 30 30 17 31 31 16 32 32 106.58 92.4837 119.7297 108.8055 103.487 113.7874 110.0599 98.3506 127.2845 111.2101 130.5754 118.2145 125.2644 121.8302 112.9054 110.5054 108.8196 109.0362 110.4587 109.9628 108.0019 111.3641 127.116 121.5199 111.0968 110.3976 110.4256 108.683 108.6743 107.4638 110.8043 110.3627 110.0832 108.8348 107.9462 108.7447 112.0367 118.4322 129.5187 120.4037 120.1983 119.398 118.9047 120.969 120.1263 110.9932 110.2495 111.0057 108.0874 108.3171 108.0824 120.3289 119.7076 119.9634 120.6282 119.5637 119.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 12 12 9 9 1 3 11 1 1 1 3 3 3 5 5 5 4 4 9 9 13 13 7 7 13 13 7 7 9 9 5 5 6 6 1 1 1 18 18 18 19 19 19 2 2 6 6 8 8 8 20 20 20 21 21 21 6 6 26 26 9 9 27 27 13 13 31 31 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 8 8 8 9 9 12 12 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 11 10 18 19 6 14 7 25 7 7 7 22 23 24 22 23 24 22 23 24 6 12 5 12 5 12 2 14 2 14 16 26 16 26 2 25 2 25 15 20 21 15 20 21 15 20 21 17 27 17 27 28 29 30 28 29 30 28 29 30 17 31 17 31 16 32 16 32 14 32 14 32 -177.0962 -43.8491 60.0046 -179.9997 58.553 -59.0267 0.0053 -179.9781 -0.019 178.8237 -72.6057 63.665 179.9965 -57.4715 63.1523 -176.8036 173.4425 -65.9337 54.1103 54.2599 174.8838 -65.0722 179.9477 0.0048 -179.971 -0.0236 0.0202 179.9675 0.0091 179.9936 -179.9833 0.0012 -179.9666 -0.0136 0.0241 179.977 179.9771 1.2964 0.0277 -178.6531 179.8343 -59.5168 59.1777 -59.6934 60.9554 179.65 59.4141 -179.9371 -61.2425 179.9795 -0.0195 -0.0023 179.9986 60.2114 179.9477 -60.3143 -61.4442 58.2921 178.0301 -178.1039 -58.3676 61.3704 -0.0485 179.9875 179.9982 0.0342 -0.0219 -179.9972 179.9771 0.0018 0.0474 -179.9774 -179.9887 -0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 11026 NPrTT= 52401 LenC2= 9441 LenP2D= 28032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.74D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00295 0.00496 0.00522 0.00819 0.01424 0.01695 0.01876 0.01910 0.01979 0.02044 0.02114 0.02126 0.02179 0.02180 0.02207 0.02238 0.02777 0.03240 0.03840 0.04964 0.05235 0.05555 0.05573 0.05670 0.06176 0.06192 0.06433 0.08211 0.10284 0.10674 0.11694 0.11885 0.13422 0.13943 0.14825 0.15813 0.15964 0.15975 0.16001 0.16004 0.16013 0.16045 0.16133 0.16239 0.16946 0.17587 0.18578 0.18977 0.21605 0.22010 0.22307 0.22696 0.24104 0.24506 0.24626 0.24783 0.25031 0.25288 0.25635 0.30092 0.30450 0.30909 0.32393 0.33572 0.34073 0.34097 0.34285 0.34324 0.34351 0.34374 0.34413 0.34545 0.34945 0.35143 0.35224 0.35233 0.35583 0.36161 0.36752 0.37666 0.39926 0.40511 0.40784 0.43868 0.45364 0.46224 0.47494 0.50787 0.59830 RFO step: Lambda=-2.18017764D-08. 1 2 0.00095023 0.00000033 0.00000020 0.00000002 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 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 4.32610 3.61886 3.43503 3.41513 3.90243 3.38376 3.51253 2.65978 2.75114 2.69810 2.68202 2.60629 2.90914 2.08443 2.08433 2.66398 2.92305 2.08899 2.09186 2.08011 2.07958 2.08068 2.05577 2.65900 2.06975 2.66776 2.06888 2.08987 2.08758 2.09024 2.68980 2.06998 2.06983 1.77113 1.57021 1.96625 1.81626 1.88727 2.06824 2.03475 1.65648 2.15578 1.95373 2.24577 2.08365 2.06333 2.22073 1.99861 1.91013 1.87545 1.87811 1.93003 1.95091 1.91693 1.94349 2.21594 2.12375 1.93638 1.90473 1.91752 1.92083 1.91532 1.86780 1.91265 1.88891 1.89262 1.92520 1.92239 1.92144 1.95861 2.08507 2.23940 2.08101 2.08546 2.11645 2.06280 2.11482 2.10557 1.93735 1.92843 1.94434 1.88069 1.88881 1.88198 2.10636 2.09208 2.08471 2.10876 2.08442 2.08999 -2.99505 -0.73283 1.01375 2.52110 0.42462 -1.63878 -0.00732 3.13455 0.01295 3.14047 -1.19241 1.00687 -3.11389 -0.87407 1.22609 -2.97305 -3.10997 -1.00981 1.07423 0.98550 3.08566 -1.11348 2.51093 -0.66723 3.11942 0.00983 -0.01291 -3.12250 0.00038 -3.14147 3.13367 -0.00818 3.14045 0.02332 0.00872 -3.10841 -3.12166 0.03554 -0.01549 -3.14147 3.12888 -1.03495 1.00790 -1.09156 1.02780 3.07065 1.05003 -3.11380 -1.07095 -3.14023 -0.00078 0.00167 3.14112 1.06639 -3.13140 -1.03984 -1.04349 1.04190 3.13347 -3.09453 -1.00914 1.08243 -0.00304 -3.13538 3.11364 -0.01870 0.00419 3.13971 -3.13527 0.00025 -0.00355 -3.13905 3.12883 -0.00667 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 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 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 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0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00008 0.00011 0.00040 0.00040 0.00037 0.00010 0.00010 -0.00013 -0.00006 0.00008 0.00006 0.00006 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 0.00013 0.00030 0.00011 -0.00004 0.00004 -0.00011 -0.00005 -0.00006 0.00000 0.00000 0.00011 0.00003 0.00005 -0.00004 -0.00005 -0.00012 0.00012 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00005 -0.00006 -0.00006 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00002 -0.00013 0.00001 -0.00001 0.00004 -0.00003 -0.00027 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00006 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00006 -0.00003 -0.00003 0.00001 -0.00005 -0.00005 -0.00001 -0.00008 -0.00011 -0.00007 -0.00010 0.00013 0.00010 0.00011 0.00009 -0.00004 -0.00002 -0.00001 0.00001 -0.00010 0.00003 -0.00001 0.00004 -0.00001 -0.00036 -0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00006 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00008 -0.00001 0.00007 0.00006 0.00011 -0.00014 -0.00011 0.00002 0.00009 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00013 -0.00001 0.00015 -0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 -0.00008 -0.00001 0.00009 -0.00003 0.00002 0.00002 0.00007 0.00003 -0.00012 0.00005 0.00004 -0.00008 -0.00002 0.00007 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00040 -0.00048 -0.00040 0.00120 0.00128 0.00117 0.00006 0.00012 0.00000 0.00010 0.00042 0.00047 0.00029 -0.00037 -0.00025 -0.00039 -0.00047 -0.00035 -0.00049 -0.00027 -0.00015 -0.00029 0.00032 0.00026 0.00006 0.00011 -0.00009 -0.00004 -0.00010 -0.00016 0.00003 -0.00003 0.00031 0.00022 0.00016 0.00006 -0.00001 -0.00012 -0.00006 -0.00018 0.00022 0.00013 0.00019 0.00013 0.00004 0.00010 0.00014 0.00005 0.00011 -0.00018 -0.00014 -0.00012 -0.00007 -0.00019 -0.00016 -0.00013 -0.00010 -0.00007 -0.00004 -0.00012 -0.00009 -0.00006 -0.00014 -0.00017 -0.00005 -0.00007 0.00014 0.00012 0.00009 0.00008 -0.00001 0.00000 0.00002 0.00003 4.32601 3.61889 3.43502 3.41516 3.90242 3.38341 3.51252 2.65981 2.75116 2.69807 2.68200 2.60624 2.90909 2.08440 2.08433 2.66398 2.92311 2.08900 2.09185 2.08009 2.07960 2.08069 2.05577 2.65900 2.06974 2.66777 2.06889 2.08987 2.08757 2.09025 2.68979 2.06998 2.06983 1.77105 1.57020 1.96632 1.81633 1.88738 2.06810 2.03464 1.65650 2.15587 1.95369 2.24580 2.08367 2.06331 2.22070 1.99865 1.91000 1.87544 1.87825 1.93002 1.95087 1.91697 1.94352 2.21592 2.12374 1.93630 1.90471 1.91761 1.92080 1.91534 1.86782 1.91273 1.88894 1.89250 1.92525 1.92243 1.92136 1.95860 2.08514 2.23935 2.08101 2.08544 2.11648 2.06281 2.11481 2.10556 1.93728 1.92848 1.94434 1.88072 1.88880 1.88198 2.10636 2.09207 2.08471 2.10875 2.08442 2.09000 -2.99545 -0.73331 1.01335 2.52230 0.42590 -1.63761 -0.00727 3.13467 0.01295 3.14057 -1.19199 1.00735 -3.11360 -0.87443 1.22584 -2.97344 -3.11044 -1.01016 1.07374 0.98523 3.08551 -1.11377 2.51125 -0.66697 3.11948 0.00994 -0.01299 -3.12254 0.00028 3.14155 3.13370 -0.00821 3.14076 0.02354 0.00888 -3.10835 -3.12167 0.03542 -0.01555 3.14154 3.12909 -1.03483 1.00809 -1.09143 1.02783 3.07075 1.05017 -3.11376 -1.07084 -3.14042 -0.00092 0.00155 3.14105 1.06620 -3.13156 -1.03997 -1.04359 1.04183 3.13343 -3.09465 -1.00923 1.08237 -0.00318 -3.13555 3.11360 -0.01877 0.00433 3.13983 -3.13518 0.00033 -0.00355 -3.13904 3.12885 -0.00664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004402 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.378863e-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 1 1 2 2 3 4 4 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 4 8 9 12 4 5 11 7 7 9 13 12 10 18 19 14 15 20 21 22 23 24 25 16 26 17 27 28 29 30 17 31 32 2.2893 1.915 1.8177 1.8072 2.0651 1.7906 1.8588 1.4075 1.4558 1.4278 1.4193 1.3792 1.5395 1.103 1.103 1.4097 1.5468 1.1054 1.107 1.1007 1.1005 1.1011 1.0879 1.4071 1.0953 1.4117 1.0948 1.1059 1.1047 1.1061 1.4234 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 1 1 1 3 3 5 4 7 7 9 5 5 6 1 1 1 10 10 18 2 2 6 8 8 8 15 15 20 4 4 4 22 22 23 2 2 7 6 6 16 9 9 17 10 10 10 28 28 29 13 13 17 14 14 16 1 2 4 4 4 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 8 12 3 5 11 5 11 11 7 9 13 13 6 12 12 10 18 19 18 19 19 6 14 14 15 20 21 20 21 21 22 23 24 23 24 24 7 25 25 16 26 26 17 27 27 28 29 30 29 30 30 17 31 31 16 32 32 101.4785 89.9667 112.6577 104.0642 108.1328 118.5012 116.5827 94.9092 123.5171 111.9404 128.673 119.3846 118.2199 127.2386 114.512 109.4424 107.4554 107.6075 110.5826 111.7789 109.8322 111.354 126.9641 121.6819 110.9466 109.1329 109.8657 110.0552 109.7397 107.017 109.5869 108.2265 108.4391 110.3061 110.1449 110.0904 112.2203 119.4658 128.308 119.2331 119.4881 121.2635 118.1897 121.1701 120.6401 111.0017 110.4911 111.4027 107.7556 108.2208 107.8293 120.6854 119.8672 119.4452 120.8231 119.4283 119.7477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 12 12 9 9 1 3 11 1 1 1 3 3 3 5 5 5 4 4 9 9 13 13 7 7 13 13 7 7 9 9 5 5 6 6 1 1 1 18 18 18 19 19 19 2 2 6 6 8 8 8 20 20 20 21 21 21 6 6 26 26 9 9 27 27 13 13 31 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 4 4 4 8 8 8 9 9 12 12 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 11 10 18 19 6 14 7 25 7 7 7 22 23 24 22 23 24 22 23 24 6 12 5 12 5 12 2 14 2 14 16 26 16 26 2 25 2 25 15 20 21 15 20 21 15 20 21 17 27 17 27 28 29 30 28 29 30 28 29 30 17 31 17 31 16 32 16 32 14 32 14 -171.6038 -41.9878 58.0834 144.4483 24.3287 -93.8951 -0.4196 179.5966 0.7418 179.9356 -68.32 57.6897 -178.4126 -50.0803 70.2497 -170.3433 -178.1879 -57.8579 61.5491 56.4652 176.7952 -63.7978 143.866 -38.2296 178.7296 0.563 -0.7394 -178.906 0.022 180.0068 179.5463 -0.4689 179.9346 1.336 0.4998 -178.0987 -178.8582 2.0363 -0.8875 180.007 179.2714 -59.2984 57.7484 -62.5418 58.8885 175.9353 60.162 -178.4077 -61.361 -179.922 -0.0446 0.0957 179.9731 61.0994 -179.4161 -59.5782 -59.7879 59.6966 179.5346 -177.3037 -57.8193 62.0187 -0.1743 -179.6441 178.3985 -1.0713 0.2402 179.8921 -179.6378 0.0141 -0.2032 -179.8541 179.2689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.2965609999998 AuxInfo=1/0/N:15,11,10,16,17,13,14,8,12,6,7,9,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:32SSS1P4OC3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s4;;s5s6;s1;s2s6;s8;s4;s2s7;s6;s9;s10;s13;s14s16;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.230958 0.000000 3.532372 5.100392 0.000000 2.123233 4.762760 1.960075 0.000000 3.072770 3.851620 3.020564 1.639836 0.000000 4.977058 2.585661 4.953857 4.021020 2.470101 0.000000 3.708803 2.559874 3.632219 2.678264 1.345609 1.435416 0.000000 1.803270 5.696245 4.979027 3.153571 3.399014 4.909830 4.011359 0.000000 5.731301 1.724374 5.677702 5.003579 3.627633 1.398343 2.338407 5.772102 0.000000 2.739090 6.576933 6.229988 4.544790 4.861880 6.109126 5.298051 1.524672 6.785714 0.000000 3.102984 6.353723 3.099584 1.821186 2.621683 5.021821 3.955590 3.527351 6.245669 4.925407 0.000000 3.711344 1.704506 3.550796 3.066987 2.377208 2.342168 1.374571 4.399489 2.476601 5.475018 4.716877 0.000000 5.823809 3.925600 5.857579 4.772746 3.133327 1.415847 2.590153 5.433117 2.414957 6.654876 5.320330 3.720612 0.000000 7.057617 2.808848 7.030181 6.351242 4.887773 2.449397 3.673042 6.914168 1.408723 7.845369 7.468615 3.873134 2.804581 0.000000 4.120256 7.374383 7.484085 5.660108 5.678748 6.605234 6.072737 2.512091 7.301536 1.521746 5.782381 6.442298 6.889986 8.170496 0.000000 7.119420 4.499783 7.163027 6.156257 4.516784 2.441324 3.822703 6.620143 2.784299 7.720327 6.698665 4.753304 1.397427 2.418432 7.793483 0.000000 7.649742 4.062741 7.664897 6.823368 5.228989 2.814772 4.236589 7.269819 2.415593 8.253450 7.644527 4.810656 2.415923 1.396161 8.382194 1.387631 0.000000 2.392369 4.958219 5.118751 3.262608 2.967761 4.013570 3.328784 1.094602 4.847513 2.165514 3.824442 3.835731 4.498679 5.912176 2.761349 5.615846 6.228864 0.000000 2.394712 6.441502 5.155411 3.270254 3.559843 5.284873 4.438439 1.093740 6.327125 2.158602 3.041607 5.061594 5.581827 7.434587 2.751237 6.797309 7.623180 1.770427 0.000000 2.931297 6.150384 6.375884 4.849338 5.112794 6.093522 5.299377 2.166377 6.554508 1.096775 5.573811 5.227341 6.803939 7.597516 2.141938 7.802520 8.155221 2.515320 3.070379 0.000000 2.928720 7.393129 6.397636 4.848158 5.472235 6.992008 6.052851 2.166763 7.708778 1.096818 5.063641 6.177329 7.560088 8.830121 2.141858 8.688363 9.260556 3.075842 2.509769 1.768602 0.000000 3.217570 6.546385 4.058947 2.434134 2.780290 4.962988 4.079323 3.042622 6.248290 4.417776 1.092896 4.997553 5.072671 7.383314 5.038860 6.403473 7.431140 3.292520 2.330191 5.191745 4.638006 0.000000 3.267402 7.169872 3.340988 2.428918 3.598870 6.046362 4.894052 3.876895 7.218758 5.085588 1.093869 5.485946 6.404786 8.482126 6.026324 7.786302 8.711854 4.427440 3.337054 5.776386 4.985047 1.778448 0.000000 4.099216 6.602235 3.234206 2.425406 2.865757 5.075821 4.160159 4.510535 6.344973 5.953224 1.094214 5.039062 5.218274 7.494435 6.727870 6.552656 7.564970 4.653446 4.001747 6.588476 6.139972 1.768806 1.778518 0.000000 3.264781 2.412668 3.045469 2.859620 2.788333 3.391958 2.222907 4.344236 3.520596 5.322399 4.660674 1.079017 4.736068 4.896136 6.484726 5.820030 5.882684 4.025676 5.065049 5.014985 5.875705 5.082683 5.248173 5.095558 0.000000 5.673902 4.760912 5.735834 4.514156 2.951011 2.176117 2.900322 5.178491 3.406152 6.480896 4.695101 4.214579 1.087292 3.891746 6.660354 2.150972 3.395244 4.345848 5.116980 6.803045 7.316168 4.351612 5.784183 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AuxInfo=1/0/N:11,16,17,13,14,12,6,7,9,5,4,3,2;15,10,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1;4.1/rA:32S1SS1POC3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1;s2s6;s8;s4;s2s7;s6;s9;s10;s13;s14s16;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.572051 0.000000 3.625970 5.393707 0.000000 2.289276 5.096260 2.065078 0.000000 3.230998 4.036892 3.316593 1.790610 0.000000 4.573197 2.689381 5.319737 4.059877 2.457305 0.000000 3.760734 2.655809 3.875473 2.823232 1.407494 1.455838 0.000000 1.915019 5.900463 5.122731 3.263880 3.367089 4.140763 3.899408 0.000000 5.494604 1.817740 6.079982 5.152676 3.691128 1.427772 2.389833 5.213915 0.000000 2.828392 6.001779 6.235582 4.555405 4.458791 4.472649 4.568959 1.539453 5.232327 0.000000 3.368138 6.625051 3.339888 1.858752 2.689031 5.042229 4.072733 3.700283 6.350274 5.223041 0.000000 4.250132 1.807206 3.671345 3.361150 2.496515 2.384890 1.379190 4.839760 2.562489 5.354750 4.923517 0.000000 5.007700 4.042847 6.235375 4.640338 3.011181 1.419262 2.591529 4.030740 2.457927 4.333925 5.168792 3.752286 0.000000 6.595047 2.893653 7.479448 6.445343 4.920599 2.477913 3.722671 6.027852 1.409719 5.792230 7.515160 3.962919 2.864805 0.000000 4.244631 6.799413 7.532465 5.689803 5.281842 4.917799 5.383269 2.542659 5.668313 1.546812 6.043182 6.342321 4.346394 5.909280 0.000000 6.178425 4.613052 7.593669 6.026474 4.411240 2.438182 3.832484 5.017831 2.807062 4.974701 6.529499 4.802173 1.407083 2.465396 4.633024 0.000000 6.878301 4.161565 8.132974 6.801335 5.194479 2.826626 4.270224 5.928120 2.420846 5.662326 7.577608 4.885571 2.459690 1.411719 5.422401 1.423383 0.000000 2.480165 5.339987 5.003621 3.022614 2.592845 3.259924 3.144556 1.103032 4.472368 2.186443 3.391517 4.282681 3.026917 5.288172 2.815837 4.112276 5.122461 0.000000 2.482285 6.950339 5.598326 3.711036 4.025517 5.054986 4.792972 1.102979 6.214868 2.201470 3.638577 5.796207 4.765199 6.992088 2.814587 5.721550 6.762141 1.805204 0.000000 2.978834 5.092335 6.063961 4.563936 4.280645 3.888049 4.058817 2.169674 4.415393 1.105448 5.560173 4.667867 3.993685 4.969616 2.188011 4.578248 5.028467 2.506914 3.101482 0.000000 2.975972 6.731156 6.560240 5.050951 5.274111 5.466774 5.424561 2.180245 6.149170 1.106966 5.736115 6.065368 5.425825 6.728078 2.185093 6.056648 6.672390 3.098472 2.552593 1.778661 0.000000 3.399699 6.792620 4.271859 2.457315 2.807707 4.847143 4.162049 3.141704 6.231215 4.661095 1.100746 5.231179 4.689585 7.258800 5.261272 5.967778 7.131757 2.762577 2.925470 5.132121 5.248665 0.000000 3.576104 7.478990 3.496801 2.438350 3.681127 6.046414 5.015995 4.150794 7.320120 5.662895 1.100469 5.739447 6.199299 8.508485 6.556170 7.549673 8.594790 4.102864 3.901597 6.098744 5.990284 1.806496 0.000000 4.339132 6.744874 3.530934 2.441705 2.863387 5.198596 4.225502 4.628738 6.491717 6.125962 1.101050 5.043666 5.331118 7.656946 6.860256 6.683909 7.725756 4.135755 4.620389 6.381336 6.726824 1.805202 1.804374 0.000000 4.304208 2.526583 2.935666 3.242789 2.917712 3.436193 2.223905 5.280831 3.623008 5.904401 4.913717 1.087867 4.759000 5.007649 7.046638 5.868767 5.970925 4.860915 6.176154 5.270456 6.483029 5.429535 5.587486 5.011276 0.000000 4.739124 4.863829 6.047626 4.262720 2.747280 2.178131 2.874064 3.610420 3.449292 4.204535 4.428559 4.208027 1.095263 3.959765 4.164442 2.186114 3.459219 2.528585 4.145315 4.138279 5.289179 3.817356 5.452742 4.591592 5.093382 0.000000 7.411149 3.112414 8.176418 7.318949 5.861644 3.473100 4.576599 6.956088 2.187131 6.600875 8.498210 4.548821 3.959599 1.094806 6.738701 3.459587 2.183327 6.285997 7.954291 5.693693 7.463661 8.293589 9.473750 8.633245 5.511804 5.054519 0.000000 4.590932 6.370294 7.532391 5.628487 4.891118 4.244813 4.925854 2.813509 5.029031 2.200417 5.924161 5.993502 3.455218 5.164376 1.105911 3.620228 4.516942 2.636163 3.186567 2.541285 3.109546 5.098791 6.591131 6.602919 6.809740 3.292620 6.054219 0.000000 5.021026 7.161670 8.360634 6.613289 6.179863 5.517334 6.101184 3.504687 6.040256 2.193019 7.098687 6.939662 4.993226 6.096364 1.104701 5.040301 5.608235 3.825051 3.825428 2.532370 2.516356 6.349862 7.597725 7.921933 7.668512 4.988695 6.797656 1.785647 0.000000 4.581575 7.753224 7.928091 6.016889 5.770078 5.727686 6.098514 2.807517 6.612487 2.205634 6.065767 7.138499 5.040355 6.885789 1.106109 5.372232 6.306195 3.189215 2.627967 3.115178 2.557691 5.188602 6.465568 6.913585 7.787524 4.646705 7.758227 1.792064 1.786645 0.000000 6.766950 5.707668 8.380302 6.678933 5.113200 3.433478 4.748934 5.373415 3.902305 5.308288 6.931610 5.817723 2.171375 3.450024 4.662510 1.095388 2.181475 4.488662 5.911995 5.094473 6.382215 6.234148 7.930139 7.082158 6.865366 2.521090 4.354937 3.570930 5.049929 5.246941 0.000000 7.862332 5.058442 9.225914 7.878383 6.274672 3.921883 5.364726 6.809050 3.415712 6.402699 8.605075 5.936958 3.446573 2.170741 5.971694 2.184686 1.095308 6.044393 7.600410 5.788864 7.379397 8.104298 9.620324 8.750416 7.016801 4.359624 2.507871 5.055781 6.007562 6.832107 2.505348 0.000000 0.3848868 0.2419419 0.1794171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 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 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 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 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 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 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 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 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= 11026 NPrTT= 52401 LenC2= 9620 LenP2D= 28829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.45D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2075.36710938724 -2075.42413454652 -0.057025159284 -2075.77935811104 -0.355223564517 -2075.78424232841 -0.004884217376 -2075.84374507031 -0.059502741898 -2075.84750563310 -0.003760562784 -2075.84808192109 -0.000576287991 -2075.84815905839 -0.000077137304 -2075.84816557619 -0.000006517796 -2075.84840286921 -0.000237293021 -2075.84840313150 -0.000000262294 -2075.84840318660 -0.000000055095 -2075.84840342866 -0.000000242058 -2075.84840345215 -0.000000023489 -2075.84840345424 -0.000000002093 -2075.84840345447 -0.000000000233 -2075.84840345446 0.000000000007 -2075.84840345446 0.000000000000 -2075.84840345 18 2.070527172821e+03 -8.352592666788e+03 2.482908966050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 4160749568 MDV= 3795296329 LenX= 3795296329 LenY= 3795242064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59944878e-01 -1.92817869e+00 -9.22668757e-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 16 16 16 15 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 -0.027286066 0.009309827 0.051600007 0.026323873 0.003149179 0.064268316 0.001057371 0.047503177 0.026517026 -0.033305143 0.018716251 -0.032525543 0.023355519 -0.033166117 -0.050243886 -0.005948024 -0.003079619 -0.028278622 0.010533651 0.001949007 0.028092537 0.008676798 -0.020804621 -0.018686444 0.027183599 -0.014616120 -0.008236683 -0.002856284 0.001309878 0.005257881 -0.001308130 -0.005993361 -0.016139611 -0.022573027 0.005902965 -0.007209748 -0.006810884 0.000911111 -0.007989578 -0.000221406 0.001856138 0.006645874 0.000864216 -0.004038146 -0.002663106 -0.014882476 0.002452228 -0.018253515 0.017001424 -0.004157826 0.016016074 0.005421424 -0.003300525 -0.000335024 -0.002396207 -0.001758323 -0.007063189 0.001497725 0.002466233 0.006227080 -0.005392767 0.004285744 0.001487813 -0.000752956 -0.006618041 -0.002581070 -0.003520250 0.002251351 0.003648399 0.003743279 0.003816064 -0.000878972 -0.004415829 0.003887714 -0.000142951 -0.004708249 0.001696260 -0.003397263 0.002960070 -0.000029180 0.005301169 0.006267919 -0.003441611 -0.000811716 -0.003255227 -0.005020035 0.002471483 -0.002039495 -0.001175416 -0.006991280 0.001225554 -0.001819358 -0.005514986 0.005560000 -0.002444827 0.000409531 0.064268316 0.015967208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2075.89427934581 -2075.89434372790 -0.000064382089 -2075.89434373059 -0.000000002692 -2075.89445451510 -0.000110784507 -2075.89445464412 -0.000000129015 -2075.89445447264 0.000000171473 -2075.89445541164 -0.000000939000 -2075.89445545047 -0.000000038827 -2075.89445545141 -0.000000000938 -2075.89445545170 -0.000000000290 -2075.89445545172 -0.000000000025 -2075.89445545171 0.000000000007 -2075.89445545 12 2.068796976438e+03 -8.323180634733e+03 2.469465710207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777792. IVT= 183334 IEndB= 183334 NGot= 4160749568 MDV= 3795296329 LenX= 3795296329 LenY= 3795242064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120053 -88.101087 -88.064557 -76.476957 -18.815492 -9.977981 -9.947999 -9.940566 -9.933401 -9.933357 -9.930081 -9.923123 -9.919350 -9.918093 -9.916459 -9.910835 -9.895669 -7.721310 -7.701133 -7.665159 -6.449228 -5.743588 -5.738993 -5.731939 -5.724675 -5.719898 -5.710328 -5.691553 -5.678370 -5.677055 -4.666993 -4.665257 -4.663179 -0.970016 -0.820562 -0.762389 -0.749640 -0.729719 -0.701910 -0.673452 -0.670512 -0.653048 -0.649361 -0.596923 -0.567940 -0.560326 -0.540352 -0.537202 -0.504118 -0.461285 -0.439716 -0.434791 -0.433342 -0.417229 -0.414563 -0.403123 -0.394361 -0.391953 -0.387646 -0.375699 -0.368741 -0.364337 -0.361008 -0.345836 -0.340332 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0.15594 -2.40729 -1.43245 0.97678 2.21101 0.12020 -0.47300 0.04022 1.93246 -0.58997 -2.35867 -0.12663 -0.01497 -0.02562 0.00014 0.00294 0.00209 -0.09377 0.00626 0.01219 -0.00218 -0.00954 -0.06641 -0.01845 -0.01804 -0.01687 -0.00310 -0.16550 -0.04841 0.09759 0.00310 -0.00410 -0.01443 -0.08063 0.00820 -0.01589 -0.02194 0.01525 -0.08273 -0.00973 -0.01349 -0.00326 -0.00347 -0.00041 -0.03569 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74114 1.22720 0.97947 1.00759 1.08144 0.90842 1.80408 1.78862 1.79986 0.21083 0.21278 0.21133 0.75964 0.56581 0.70724 0.83017 0.39651 0.72580 0.74106 1.22731 0.97832 1.00673 1.09307 0.85571 1.79923 1.79603 1.79987 0.21041 0.21094 0.21021 0.71340 0.67204 0.72371 0.60348 0.50439 0.59430 0.74114 1.22722 0.97884 1.00920 1.07885 0.93945 1.80347 1.78825 1.80134 0.21110 0.21352 0.21127 0.74802 0.55641 0.72503 0.88737 0.47917 0.81419 0.74238 1.22709 0.95687 1.02468 0.99360 0.69595 1.82474 1.83018 1.83245 0.16784 0.16408 0.16392 0.47656 0.57252 0.60190 0.43610 0.47388 0.39687 1.13242 0.85933 0.94039 0.94673 1.00774 1.26222 1.13169 0.31325 0.48728 0.41645 1.17432 0.81384 0.75412 0.42170 0.85821 0.87311 0.89210 -0.02529 0.02766 -0.20420 1.17438 0.81400 0.76743 0.24259 0.80844 0.89814 0.84503 0.03802 0.00774 0.00931 1.17439 0.81417 0.71980 0.79292 0.94289 0.80274 0.87268 0.26508 0.09531 0.17485 1.17438 0.81383 0.73582 0.73132 0.89160 0.86063 0.83576 0.13307 0.11095 0.08018 1.17431 0.81430 0.72607 0.60292 0.93042 0.83570 0.88665 0.17858 0.02535 0.13608 1.17420 0.81435 0.71946 0.80147 0.94677 0.95528 0.83827 0.22663 0.21972 0.12804 1.17435 0.81410 0.74170 0.71804 0.82761 0.91625 0.87030 0.20293 0.25040 0.13140 1.17437 0.81405 0.75229 0.53542 0.86481 0.86215 0.88905 0.19401 0.11567 0.16078 1.17437 0.81411 0.75237 0.53152 0.86188 0.85757 0.89886 0.16520 0.06025 0.14050 1.17426 0.81437 0.72497 0.69028 0.91769 0.88154 0.90203 0.20675 0.16602 0.19578 1.17441 0.81417 0.75428 0.52161 0.84369 0.87280 0.88982 0.07921 0.14844 0.14130 1.17442 0.81419 0.75587 0.52407 0.85799 0.87439 0.86873 0.16269 0.16950 0.03151 0.50878 0.20990 0.51154 0.22709 0.51046 0.25712 0.51236 0.27217 0.50236 0.22724 0.49955 0.22374 0.49897 0.20858 0.49952 0.18983 0.51353 0.24031 0.51384 0.24023 0.51007 0.26648 0.50991 0.26225 0.51028 0.28244 0.51561 0.25499 0.51513 0.25394 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 S S S P 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 0.042080 0.259773 -0.213840 0.418380 -0.497493 0.414425 0.394917 -0.654835 -0.367553 -0.310379 -0.824190 -0.647070 -0.362596 -0.256629 -0.673692 -0.239724 -0.233363 0.281317 0.261373 0.232420 0.215468 0.270407 0.276712 0.292448 0.310650 0.246161 0.245924 0.223451 0.227837 0.207286 0.229407 0.230929 0.00000 -3.04329595e-02 -1.64806801e+00 -1.28236972e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0774 -4.1890 -3.2595 5.3083 -129.0177 -135.2644 -127.6079 2.0586 12.5414 -3.7281 1.6123 -4.6344 3.0221 2.0586 12.5414 -3.7281 243.7670 -209.4907 -94.6019 99.1697 -95.0081 -48.0759 69.2552 -47.1492 -40.8365 19.2356 -4421.9513 -3678.2183 -1178.0682 559.7917 -101.8453 676.3879 -191.8813 -226.5443 -183.2410 -1308.0408 -893.9592 -737.5815 -136.5453 -53.1756 165.0592 0 -2075.8944555 4.759E-9 1.298E-5 1.1987339,-3.4455569,2.2468231,1.5305159,9.3241869,-2.7717485 C01 [X(C12H15O1P1S3)] -0.030433 -1.648068 -1.2823697 @ 0.000003958 0.000011792 0.000020712 0.000018905 -0.000008682 -0.000001488 0.000015838 -0.000007847 -0.000023909 0.000028463 -0.000029847 0.000003743 -0.000056274 0.000044195 -0.000006820 0.000010634 -0.000013951 -0.000023668 0.000018068 -0.000007684 0.000040585 0.000002298 -0.000006814 -0.000018200 -0.000005928 0.000007882 -0.000002817 -0.000018499 0.000032710 0.000018556 -0.000004635 -0.000016797 -0.000000585 -0.000012807 0.000001584 -0.000017608 0.000005978 0.000001673 -0.000002715 -0.000000267 0.000002020 -0.000005107 0.000002356 -0.000017456 -0.000000178 -0.000001670 -0.000001325 0.000003197 -0.000000813 -0.000007275 -0.000006835 -0.000002754 -0.000004273 0.000007601 0.000000067 -0.000004121 0.000008788 0.000003853 0.000004415 0.000002530 0.000005097 0.000001585 0.000006664 -0.000000240 0.000003041 0.000001437 -0.000003137 0.000002824 -0.000001939 -0.000001933 0.000008462 0.000004073 0.000004320 0.000005448 -0.000011248 -0.000000262 0.000001807 -0.000002681 0.000006796 0.000002006 -0.000006418 -0.000001707 0.000004068 0.000006327 -0.000001280 0.000001312 0.000005757 -0.000005340 -0.000001107 0.000006054 -0.000006740 -0.000006261 -0.000001832 -0.000002343 -0.000003384 -0.000001976 287.2965609999998 AuxInfo=1/0/N:11,16,17,13,14,12,6,7,9,5,4,3,2;15,10,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1;4.1/rA:32S1SS1POC3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1;s2s6;s8;s4;s2s7;s6;s9;s10;s13;s14s16;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000087764 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15OPS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.2965609999998 0 1 AuxInfo=1/0/N:11,16,17,13,14,12,6,7,9,5,4,3,2;15,10,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1;4.1/rA:32S1SS1POC3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1;s2s6;s8;s4;s2s7;s6;s9;s10;s13;s14s16;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32055.inp" -scrdir="/scratch/" chk=000087764-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 000087764 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 32 32 32 31 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 31.9720718 31.9720718 31.9720718 30.9737634 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 0 0 0 1 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 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| 0.000523 0.000102 0.082869 0.030094 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.096352e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.0234799634 232 516 232 79 79 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 0 287.2965609999998 AuxInfo=1/0/N:11,16,17,13,14,12,6,7,9,5,4,3,2;15,10,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1;4.1/rA:32S1SS1POC3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1;s2s6;s8;s4;s2s7;s6;s9;s10;s13;s14s16;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.572052 0.000000 3.625970 5.393707 0.000000 2.289276 5.096260 2.065077 0.000000 3.230999 4.036893 3.316593 1.790610 0.000000 4.573197 2.689381 5.319736 4.059877 2.457306 0.000000 3.760735 2.655809 3.875473 2.823233 1.407495 1.455838 0.000000 1.915019 5.900462 5.122731 3.263880 3.367089 4.140763 3.899408 0.000000 5.494605 1.817740 6.079982 5.152676 3.691129 1.427772 2.389833 5.213915 0.000000 2.828393 6.001780 6.235582 4.555406 4.458792 4.472649 4.568960 1.539453 5.232328 0.000000 3.368138 6.625051 3.339888 1.858752 2.689030 5.042229 4.072733 3.700283 6.350274 5.223041 0.000000 4.250133 1.807207 3.671345 3.361150 2.496515 2.384890 1.379190 4.839760 2.562489 5.354751 4.923517 0.000000 5.007701 4.042847 6.235375 4.640339 3.011182 1.419263 2.591530 4.030740 2.457927 4.333925 5.168792 3.752287 0.000000 6.595047 2.893652 7.479447 6.445343 4.920600 2.477912 3.722671 6.027851 1.409718 5.792229 7.515159 3.962918 2.864805 0.000000 4.244630 6.799413 7.532464 5.689803 5.281842 4.917799 5.383269 2.542659 5.668313 1.546811 6.043181 6.342321 4.346395 5.909279 0.000000 6.178426 4.613052 7.593669 6.026475 4.411241 2.438183 3.832485 5.017831 2.807062 4.974701 6.529498 4.802173 1.407083 2.465396 4.633024 0.000000 6.878301 4.161565 8.132973 6.801335 5.194479 2.826626 4.270223 5.928119 2.420846 5.662326 7.577608 4.885570 2.459689 1.411719 5.422400 1.423383 0.000000 2.480165 5.339987 5.003620 3.022614 2.592845 3.259924 3.144557 1.103032 4.472368 2.186443 3.391516 4.282681 3.026917 5.288172 2.815837 4.112276 5.122460 0.000000 2.482284 6.950338 5.598325 3.711036 4.025517 5.054986 4.792973 1.102980 6.214867 2.201470 3.638576 5.796207 4.765199 6.992087 2.814586 5.721550 6.762140 1.805204 0.000000 2.978834 5.092335 6.063961 4.563937 4.280646 3.888049 4.058818 2.169674 4.415393 1.105449 5.560172 4.667867 3.993685 4.969616 2.188011 4.578248 5.028467 2.506914 3.101481 0.000000 2.975972 6.731156 6.560241 5.050952 5.274112 5.466774 5.424562 2.180245 6.149170 1.106967 5.736115 6.065369 5.425825 6.728079 2.185092 6.056649 6.672390 3.098472 2.552593 1.778661 0.000000 3.399700 6.792621 4.271858 2.457315 2.807706 4.847143 4.162049 3.141704 6.231215 4.661095 1.100745 5.231179 4.689585 7.258799 5.261272 5.967778 7.131757 2.762577 2.925470 5.132121 5.248666 0.000000 3.576104 7.478991 3.496801 2.438351 3.681127 6.046414 5.015996 4.150794 7.320121 5.662896 1.100470 5.739448 6.199300 8.508485 6.556170 7.549674 8.594790 4.102864 3.901598 6.098744 5.990284 1.806496 0.000000 4.339132 6.744875 3.530933 2.441705 2.863387 5.198597 4.225503 4.628739 6.491718 6.125963 1.101050 5.043666 5.331119 7.656946 6.860256 6.683909 7.725756 4.135755 4.620389 6.381337 6.726825 1.805202 1.804374 0.000000 4.304209 2.526582 2.935666 3.242789 2.917713 3.436192 2.223904 5.280831 3.623008 5.904401 4.913716 1.087867 4.759000 5.007648 7.046638 5.868767 5.970925 4.860915 6.176154 5.270455 6.483030 5.429535 5.587487 5.011276 0.000000 4.739124 4.863829 6.047626 4.262720 2.747280 2.178131 2.874064 3.610420 3.449292 4.204536 4.428559 4.208027 1.095263 3.959764 4.164443 2.186115 3.459218 2.528585 4.145315 4.138280 5.289179 3.817356 5.452742 4.591592 5.093382 0.000000 7.411149 3.112414 8.176417 7.318949 5.861645 3.473100 4.576599 6.956087 2.187130 6.600875 8.498210 4.548820 3.959598 1.094806 6.738701 3.459586 2.183327 6.285997 7.954291 5.693694 7.463661 8.293589 9.473750 8.633245 5.511804 5.054519 0.000000 4.590931 6.370295 7.532391 5.628487 4.891119 4.244814 4.925855 2.813509 5.029031 2.200417 5.924161 5.993503 3.455219 5.164377 1.105911 3.620228 4.516942 2.636164 3.186567 2.541286 3.109546 5.098791 6.591131 6.602919 6.809740 3.292621 6.054219 0.000000 5.021027 7.161671 8.360634 6.613290 6.179863 5.517335 6.101185 3.504687 6.040257 2.193019 7.098687 6.939663 4.993226 6.096364 1.104701 5.040301 5.608236 3.825052 3.825428 2.532370 2.516355 6.349862 7.597725 7.921933 7.668513 4.988695 6.797656 1.785647 0.000000 4.581575 7.753223 7.928090 6.016889 5.770078 5.727686 6.098515 2.807517 6.612487 2.205633 6.065767 7.138499 5.040355 6.885788 1.106109 5.372232 6.306195 3.189215 2.627967 3.115177 2.557690 5.188602 6.465569 6.913585 7.787523 4.646705 7.758227 1.792064 1.786645 0.000000 6.766949 5.707668 8.380301 6.678933 5.113200 3.433477 4.748933 5.373414 3.902304 5.308288 6.931609 5.817723 2.171374 3.450023 4.662510 1.095387 2.181474 4.488662 5.911995 5.094473 6.382215 6.234148 7.930139 7.082159 6.865365 2.521090 4.354937 3.570931 5.049929 5.246941 0.000000 7.862332 5.058442 9.225913 7.878383 6.274672 3.921883 5.364725 6.809049 3.415711 6.402698 8.605073 5.936958 3.446572 2.170741 5.971694 2.184686 1.095307 6.044393 7.600409 5.788864 7.379397 8.104297 9.620324 8.750416 7.016800 4.359623 2.507871 5.055781 6.007563 6.832106 2.505347 0.000000 C12H15OPS3 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 0 287.2965609999998 AuxInfo=1/0/N:11,16,17,13,14,12,6,7,9,5,4,3,2;15,10,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1;4.1/rA:32S1SS1POC3C3CC3CCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;;s5s6;s1;s2s6;s8;s4;s2s7;s6;s9;s10;s13;s14s16;s8;s8;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3848868 0.2419419 0.1794171 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= 11026 NPrTT= 52401 LenC2= 9620 LenP2D= 28829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.45D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2075.42739577794 -2075.12940101264 0.297994765302 -2074.20789909356 0.921501919080 -2075.68183940472 -1.473940311156 -2075.85427464003 -0.172435235312 -2075.87855553141 -0.024280891381 -2075.89166056161 -0.013105030199 -2075.89324932022 -0.001588758609 -2075.89368598812 -0.000436667898 -2075.89392022965 -0.000234241530 -2075.89397988217 -0.000059652527 -2075.89399719677 -0.000017314593 -2075.89399930163 -0.000002104865 -2075.89443543165 -0.000436130013 -2075.89443577916 -0.000000347515 -2075.89443544683 0.000000332327 -2075.89443595668 -0.000000509847 -2075.89443598548 -0.000000028798 -2075.89443598923 -0.000000003752 -2075.89443598936 -0.000000000128 -2075.89443598943 -0.000000000071 -2075.89443598944 -0.000000000010 -2075.89443599 22 2.068797052254e+03 -8.323180627997e+03 2.469465659790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604075. 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= 27028 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= 1.22D-14 1.01D-09 XBig12= 6.03D+02 1.02D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.22D-14 1.01D-09 XBig12= 2.35D+02 2.44D+00. 96 vectors produced by pass 2 Test12= 1.22D-14 1.01D-09 XBig12= 1.67D+00 1.36D-01. 96 vectors produced by pass 3 Test12= 1.22D-14 1.01D-09 XBig12= 1.71D-03 6.02D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.01D-09 XBig12= 3.03D-07 5.68D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.01D-09 XBig12= 1.44D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.01D-09 XBig12= 2.56D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.121 36.472 231.300 -2.851 29.457 156.029 466.663 116.515 521.174 11.887 106.359 337.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2404.600S 2017-06-16T12:51:24.000+02:00 -88.12006 -88.10107 -88.06456 -76.47697 -18.81550 -9.97799 -9.94800 -9.94056 -9.93341 -9.93337 -9.93008 -9.92311 -9.91934 -9.91809 -9.91645 -9.91083 -9.89567 -7.72132 -7.70112 -7.66516 -6.44924 -5.74360 -5.73900 -5.73195 -5.72466 -5.71988 -5.71031 -5.69155 -5.67837 -5.67705 -4.66701 -4.66527 -4.66319 -0.97002 -0.82056 -0.76239 -0.74964 -0.72972 -0.70191 -0.67345 -0.67051 -0.65305 -0.64936 -0.59692 -0.56794 -0.56033 -0.54035 -0.53720 -0.50412 -0.46129 -0.43971 -0.43479 -0.43334 -0.41723 -0.41457 -0.40313 -0.39436 -0.39196 -0.38765 -0.37570 -0.36874 -0.36434 -0.36101 -0.34584 -0.34033 -0.32643 -0.32101 -0.31536 -0.30718 -0.30315 -0.29951 -0.29019 -0.28474 -0.24926 -0.22709 -0.22225 -0.21432 -0.20948 -0.19469 -0.10241 -0.06600 -0.05459 -0.04459 -0.02526 -0.01309 -0.00471 0.01098 0.03204 0.04300 0.06980 0.08051 0.09781 0.10345 0.10677 0.11520 0.12137 0.12567 0.12950 0.13684 0.14559 0.14591 0.15082 0.16492 0.17250 0.17497 0.18063 0.18351 0.20382 0.20723 0.21733 0.22793 0.23009 0.23560 0.24273 0.24569 0.25831 0.26087 0.26632 0.27351 0.27732 0.29311 0.29962 0.30918 0.31726 0.32595 0.33195 0.34321 0.34651 0.35681 0.36190 0.36353 0.36810 0.38798 0.39407 0.39766 0.40377 0.41030 0.42367 0.42668 0.43836 0.44225 0.44285 0.45623 0.47257 0.47830 0.49471 0.51018 0.51688 0.52282 0.52986 0.54854 0.55864 0.58040 0.58711 0.60124 0.60803 0.61854 0.62559 0.63094 0.66640 0.67761 0.68802 0.70124 0.70962 0.72769 0.74598 0.76311 0.77350 0.80811 0.82750 0.86304 0.87128 0.89987 0.90717 0.91862 0.93811 0.96308 0.97060 0.97870 0.99728 1.03709 1.05237 1.05402 1.06875 1.08125 1.08690 1.09851 1.10497 1.13431 1.14098 1.16402 1.18587 1.19932 1.25032 1.28031 1.30985 1.34453 1.46297 1.69338 4.62579 4.63735 4.71425 5.08880 5.11007 5.11707 5.12772 5.14475 5.15153 5.19964 5.22538 5.23956 6.28544 7.28176 7.34767 7.46407 22.26108 22.48132 22.49056 22.53864 22.56107 22.57286 22.59911 22.62926 22.64186 22.67663 22.70329 22.77372 41.51871 166.66191 191.46773 191.57614 191.72861 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 S S S P 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 0.041867 0.259753 -0.213869 0.418878 -0.497489 0.414395 0.394572 -0.654768 -0.367456 -0.310270 -0.824315 -0.646973 -0.362451 -0.256588 -0.673669 -0.239754 -0.233445 0.281263 0.261359 0.232400 0.215439 0.270401 0.276718 0.292461 0.310678 0.246108 0.245893 0.223418 0.227828 0.207268 0.229395 0.230952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S S P O C C C C C C C C C C C C 0.041867 0.259753 -0.213869 0.418878 -0.497489 0.414395 0.394572 -0.112146 -0.367456 0.137569 0.015265 -0.336295 -0.116343 -0.010695 -0.015155 -0.010358 -0.002493 0.00000 7.42986534e-01 1.74668315e+00 8.71422821e-01 2.57120657e+02 3.64722639e+01 2.31299879e+02 -2.85073928e+00 2.94570855e+01 1.56029039e+02 -24.9803 -9.1105 -0.0028 -0.0019 0.0019 5.3370 7.0957 14.8875 32.1818 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 -23.5887 14.3684 31.9741 37.3575 62.8428 79.3414 115.9385 122.6503 139.2415 163.7723 170.5577 176.8801 197.0799 204.2090 215.2975 218.8747 249.2706 273.4340 307.4172 332.3536 368.5836 398.2244 421.0159 458.5448 486.7318 496.0100 547.8579 558.9947 613.3071 660.5637 665.9287 688.1299 720.0977 736.6546 746.4221 754.6233 767.7695 782.8094 820.2679 852.1097 866.3329 895.5870 948.3008 953.6846 960.3287 985.0193 1016.1048 1024.2539 1038.8223 1048.5131 1076.9598 1100.2945 1127.6384 1161.4550 1177.7270 1216.2971 1235.0334 1258.6796 1288.9453 1329.2318 1337.9779 1347.1785 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