Gaussian 09 GINC-KIMIK2062 CBGUSER 000005331 EM64L-G09RevD.01 14-Apr-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 346.2269999999999 0 1 AuxInfo=1/0/N:21,22,19,20,17,16,14,18,15,13,11,12,9,10,5,8,3,7,6,4,2,1/E:(1,2)(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:37SSOOOOOOO1O1O1O1NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s1;s2;s2;s2;s3;s4s5s14;s6s14;s7s16;s3s4;s5s17;s8s15;s18;s18;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24667.inp" -scrdir="/scratch/" chk=000005331.chk nprocshared=4 mem=3GB #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 000005331 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 32 32 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 6 7 9 10 8 11 12 13 14 18 15 18 15 19 16 17 20 36 37 15 16 23 20 17 24 19 25 21 22 26 27 28 29 30 31 32 33 34 35 1.6363 1.6376 1.4487 1.4489 1.6375 1.4515 1.4517 1.7146 1.4354 1.4345 1.4402 1.4356 1.4313 1.4199 1.4377 1.4375 1.4163 1.028 1.0281 1.5243 1.5152 1.0977 1.5244 1.5373 1.0974 1.5225 1.0954 1.5232 1.5242 1.0959 1.0952 1.096 1.0939 1.0957 1.095 1.095 1.0959 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 6 7 7 9 8 8 8 11 11 12 14 15 15 1 1 2 2 2 36 3 3 3 15 15 16 4 4 4 5 5 14 6 6 6 14 14 17 7 7 7 16 16 19 3 3 3 4 4 21 5 5 5 17 17 26 8 8 8 15 15 28 18 18 18 30 30 31 18 18 18 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 9 10 9 10 10 11 12 13 12 13 13 18 18 19 16 17 20 36 37 37 15 16 23 16 23 23 5 14 20 14 20 20 14 17 24 17 24 24 16 19 25 19 25 25 4 21 22 21 22 22 17 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 96.902 108.8081 108.7978 108.9421 108.7195 121.8043 108.4882 107.4007 104.0541 120.0017 108.1383 107.6366 104.6641 105.2914 114.6114 109.645 110.2179 119.9164 116.6006 116.5884 112.4117 102.413 109.3997 107.2892 115.733 110.9063 110.4955 109.0844 102.2204 107.7557 112.3798 110.9615 113.8923 111.3867 104.8106 106.794 113.4498 110.6661 109.3792 105.2419 109.1192 109.8235 112.566 109.9603 110.0097 109.4923 108.7363 109.3954 109.5775 108.5076 111.1144 111.34 107.8987 110.3194 109.1641 112.5847 105.2443 108.6099 108.6318 108.7263 110.46 111.7178 108.6312 110.7229 111.2814 111.2558 107.1743 107.0056 109.2233 110.6514 111.2801 111.2627 107.1798 107.0592 109.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 10 6 9 10 11 12 13 8 8 11 11 12 12 18 18 18 14 14 14 18 18 18 15 15 15 19 19 19 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 5 5 5 14 14 14 6 6 6 14 14 14 24 24 24 7 7 7 16 16 16 25 25 25 3 3 3 4 4 4 22 22 22 3 3 3 4 4 4 21 21 21 1 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 14 14 14 18 18 18 15 15 15 18 18 18 15 15 15 19 19 19 16 16 16 17 17 17 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 17 17 17 20 20 20 36 37 36 37 36 37 15 16 23 4 21 22 5 14 20 3 21 22 4 14 20 17 26 27 14 17 24 16 19 25 15 28 29 4 5 20 4 5 20 4 5 20 6 17 24 6 17 24 6 17 24 8 28 29 8 28 29 8 28 29 7 19 25 7 19 25 7 19 25 5 26 27 5 26 27 5 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -15.108 -127.8545 97.3929 -8.7321 103.9048 -121.297 -65.0357 66.0594 179.998 -68.0997 68.5742 176.6867 -46.6394 45.6705 -177.6555 33.7174 157.0048 -83.102 -15.7567 -135.4531 103.0339 -88.8497 30.3045 150.6019 -10.2415 108.9372 -129.5805 167.8743 55.25 -73.5639 -60.9433 179.2851 64.8138 155.256 32.1895 -83.8067 27.8162 -93.209 146.1317 179.9969 -59.8198 58.2328 -40.0099 76.796 -155.9363 -158.9329 -42.127 85.1407 74.1842 -169.0098 -41.7421 162.9697 -79.053 44.3264 -82.0243 35.953 159.3323 45.0647 163.0419 -73.5787 66.8887 -52.1525 -173.193 -52.4727 -171.5139 67.4456 179.5286 60.4874 -60.553 -37.3879 81.3533 -155.6113 -159.1129 -40.3718 82.6636 76.8053 -164.4535 -41.4181 168.5885 -72.3928 44.0969 52.1416 171.1603 -72.35 -70.8662 48.1525 164.6422 58.6695 177.7587 -60.1915 -60.9739 58.1153 -179.8349 179.1261 -61.7847 60.2651 -60.5435 58.5048 -179.4295 58.8563 177.9046 -60.0297 179.3903 -61.5614 60.5043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72895 LenC2= 12442 LenP2D= 38578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.80D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00405 0.00442 0.00616 0.00825 0.00839 0.00965 0.01366 0.01519 0.01784 0.02386 0.02882 0.03385 0.03962 0.04248 0.04455 0.04497 0.04702 0.05216 0.05419 0.05663 0.05676 0.05748 0.05778 0.05826 0.05913 0.06129 0.06321 0.06729 0.07029 0.07392 0.07777 0.08507 0.08990 0.09515 0.10023 0.10762 0.11087 0.11462 0.11929 0.12127 0.12693 0.13226 0.13682 0.14150 0.14349 0.14823 0.14894 0.14945 0.15471 0.15767 0.15955 0.15989 0.16023 0.16038 0.16065 0.16450 0.16788 0.17467 0.17829 0.18193 0.18858 0.19138 0.20531 0.21541 0.23792 0.25119 0.26232 0.26564 0.28885 0.29611 0.30205 0.30224 0.30503 0.31691 0.33867 0.33960 0.34039 0.34143 0.34171 0.34199 0.34201 0.34230 0.34237 0.34245 0.34256 0.34290 0.34503 0.35915 0.36375 0.37240 0.37860 0.38634 0.39830 0.40783 0.41267 0.42506 0.42965 0.43178 0.43739 0.55579 0.73335 0.94609 0.95452 0.96452 RFO step: Lambda=-1.34010877D-06. 1 2 3 0.00175094 0.00000338 0.00000000 0.00000245 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.61466 3.62125 3.02182 3.01815 3.63894 3.03031 3.04865 3.35528 2.78110 2.81065 2.74298 2.86604 2.78364 2.78212 2.78624 2.78000 2.75518 1.96633 1.94727 2.94501 2.90641 2.09349 2.91503 2.94800 2.08939 2.91107 2.08756 2.88063 2.88771 2.07842 2.09366 2.09630 2.08865 2.08102 2.08524 2.08560 2.08347 2.08435 2.08512 1.57258 1.86110 1.97139 1.97710 1.88542 2.12025 1.83272 1.85991 1.79967 2.15393 1.88454 1.90062 1.87457 1.91306 1.98981 1.86712 1.87801 1.96778 1.88765 1.92267 2.02955 1.79803 1.85690 1.93923 2.03283 1.92334 1.90948 1.83119 1.78675 1.91647 1.94630 1.98019 1.98587 1.85876 1.87029 1.92355 1.97418 1.90772 1.92768 1.87653 1.94279 1.83784 1.95302 1.89457 1.95374 1.81795 1.88324 1.94104 1.92360 1.86673 2.02078 1.90478 1.83752 1.95009 1.93145 1.94048 1.89707 1.97095 1.93164 1.83474 1.90427 1.92798 1.89212 1.91500 1.92676 1.91452 1.90853 1.90761 1.89117 1.93359 1.91896 1.92253 1.90249 1.88602 1.89955 -0.28366 -2.28021 1.63067 -0.20560 1.68289 -2.19959 -2.69033 -0.37924 1.62086 -0.85962 1.37589 -2.79343 -0.55793 1.11089 -2.93678 0.59168 2.73879 -1.46746 -0.32576 -2.37004 1.67910 -1.59432 0.43990 2.55498 -0.09158 1.92451 -2.14835 2.87724 0.95591 -1.31403 -1.12173 3.08769 1.03146 2.79676 0.67920 -1.41902 0.62070 -1.52408 2.63846 -1.57546 0.56517 2.60458 -0.62614 1.32345 -2.69276 -2.65114 -0.70154 1.56543 1.44412 -2.88947 -0.62249 2.87235 -1.36095 0.79457 -1.41886 0.63102 2.78655 0.77605 2.82593 -1.30173 1.12218 -1.03365 -3.11199 -0.92050 -3.07633 1.12852 3.11279 0.95696 -1.12138 -0.86904 1.26943 -2.84896 -2.91216 -0.77369 1.39110 1.22654 -2.91818 -0.75338 3.10124 -1.16772 0.94235 1.00099 3.01521 -1.15790 -1.13029 0.88393 2.99401 1.05916 -3.11942 -1.03661 -0.91542 1.18918 -3.01119 -3.03656 -0.93196 1.15085 -0.91361 1.19043 -2.99943 1.06074 -3.11841 -1.02508 -3.07116 -0.96712 1.12621 0.00007 0.00004 0.00007 0.00009 -0.00036 -0.00002 -0.00008 0.00032 0.00001 -0.00008 0.00000 -0.00004 0.00006 0.00001 0.00002 -0.00009 0.00001 0.00006 0.00001 -0.00007 0.00001 -0.00003 -0.00013 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00009 0.00011 0.00009 0.00007 0.00003 -0.00019 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00014 -0.00011 -0.00010 0.00013 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00019 0.00002 0.00013 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00006 -0.00006 -0.00007 -0.00006 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 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0.00014 -0.00015 -0.00021 -0.00022 -0.00025 -0.00032 -0.00032 -0.00010 -0.00017 -0.00017 -0.00073 -0.00055 -0.00045 -0.00069 -0.00051 -0.00041 -0.00095 -0.00077 -0.00067 0.00012 0.00009 0.00001 0.00020 0.00017 0.00009 0.00019 0.00016 0.00008 0.00035 0.00047 0.00037 0.00028 0.00040 0.00030 0.00053 0.00065 0.00055 0.00031 0.00031 0.00023 0.00016 0.00017 0.00009 0.00026 0.00027 0.00019 -0.00050 -0.00060 -0.00057 -0.00058 -0.00068 -0.00065 -0.00056 -0.00067 -0.00064 0.00005 -0.00006 -0.00005 -0.00007 -0.00303 -0.00025 -0.00018 0.00219 -0.00002 -0.00009 -0.00032 0.00002 0.00065 0.00014 0.00038 0.00013 0.00058 0.00030 0.00023 -0.00017 0.00009 -0.00002 -0.00039 -0.00018 -0.00002 -0.00011 0.00003 0.00002 0.00009 0.00000 -0.00002 -0.00015 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00016 -0.00012 0.00000 -0.00012 0.00006 -0.00004 0.00083 0.00019 0.00013 0.00012 -0.00113 0.00037 -0.00026 -0.00050 -0.00009 0.00004 0.00094 -0.00120 -0.00128 -0.00048 -0.00010 0.00014 -0.00001 -0.00003 0.00005 -0.00004 0.00033 0.00018 -0.00023 -0.00024 -0.00008 0.00008 -0.00040 -0.00008 -0.00007 0.00035 0.00009 0.00008 0.00000 0.00024 -0.00015 -0.00009 0.00012 -0.00013 0.00005 0.00024 -0.00017 0.00000 -0.00013 0.00001 -0.00038 0.00010 0.00001 0.00026 -0.00002 0.00004 -0.00110 -0.00041 0.00099 -0.00004 0.00054 0.00010 0.00011 -0.00008 0.00001 -0.00016 0.00010 0.00002 -0.00022 -0.00003 0.00019 -0.00003 0.00011 -0.00003 -0.00022 -0.00024 -0.00036 0.00019 0.00036 0.00033 0.00237 0.00302 0.00218 -0.00064 -0.00301 -0.00072 -0.00309 -0.00006 -0.00243 -0.00127 -0.00130 -0.00127 0.00202 0.00189 0.00182 0.00153 0.00146 0.00154 -0.00215 -0.00184 -0.00193 0.00125 0.00098 0.00114 -0.00129 -0.00146 -0.00158 0.00040 0.00025 0.00023 -0.00001 -0.00005 0.00006 -0.00206 -0.00321 -0.00274 -0.00013 0.00025 -0.00001 -0.00021 0.00017 -0.00009 -0.00018 0.00020 -0.00005 -0.00057 -0.00073 -0.00031 -0.00063 -0.00079 -0.00037 -0.00061 -0.00077 -0.00035 -0.00193 -0.00060 -0.00102 -0.00214 -0.00082 -0.00124 -0.00181 -0.00048 -0.00090 -0.00012 0.00013 -0.00001 0.00023 0.00047 0.00034 -0.00020 0.00004 -0.00009 0.00062 0.00066 0.00088 0.00051 0.00055 0.00077 0.00051 0.00055 0.00077 -0.00072 -0.00090 -0.00091 -0.00091 -0.00109 -0.00110 -0.00075 -0.00092 -0.00094 0.00015 -0.00004 0.00003 0.00006 -0.00013 -0.00007 -0.00004 -0.00023 -0.00016 3.61471 3.62119 3.02177 3.01808 3.63591 3.03006 3.04847 3.35747 2.78108 2.81055 2.74266 2.86606 2.78429 2.78227 2.78662 2.78013 2.75576 1.96663 1.94750 2.94483 2.90651 2.09348 2.91464 2.94781 2.08937 2.91095 2.08759 2.88065 2.88780 2.07842 2.09363 2.09615 2.08862 2.08103 2.08525 2.08560 2.08347 2.08435 2.08513 1.57258 1.86126 1.97127 1.97710 1.88530 2.12031 1.83268 1.86074 1.79986 2.15405 1.88465 1.89949 1.87493 1.91280 1.98931 1.86702 1.87805 1.96873 1.88645 1.92139 2.02907 1.79793 1.85704 1.93922 2.03280 1.92339 1.90944 1.83153 1.78693 1.91624 1.94606 1.98012 1.98595 1.85837 1.87020 1.92349 1.97453 1.90780 1.92777 1.87653 1.94303 1.83770 1.95292 1.89469 1.95361 1.81800 1.88348 1.94087 1.92360 1.86660 2.02078 1.90441 1.83762 1.95010 1.93172 1.94045 1.89711 1.96985 1.93123 1.83573 1.90424 1.92852 1.89221 1.91511 1.92668 1.91452 1.90837 1.90771 1.89119 1.93337 1.91894 1.92273 1.90246 1.88614 1.89952 -0.28388 -2.28045 1.63031 -0.20541 1.68326 -2.19926 -2.68797 -0.37622 1.62304 -0.86026 1.37288 -2.79415 -0.56101 1.11084 -2.93921 0.59040 2.73750 -1.46873 -0.32374 -2.36816 1.68092 -1.59280 0.44136 2.55653 -0.09374 1.92266 -2.15028 2.87849 0.95689 -1.31288 -1.12302 3.08623 1.02988 2.79716 0.67945 -1.41878 0.62069 -1.52413 2.63852 -1.57752 0.56196 2.60184 -0.62628 1.32370 -2.69276 -2.65135 -0.70138 1.56535 1.44394 -2.88927 -0.62255 2.87178 -1.36168 0.79426 -1.41949 0.63024 2.78618 0.77543 2.82516 -1.30208 1.12025 -1.03425 -3.11301 -0.92265 -3.07715 1.12728 3.11098 0.95648 -1.12228 -0.86916 1.26956 -2.84897 -2.91194 -0.77322 1.39144 1.22634 -2.91813 -0.75347 3.10185 -1.16706 0.94323 1.00150 3.01577 -1.15713 -1.12978 0.88449 2.99478 1.05844 -3.12032 -1.03752 -0.91633 1.18809 -3.01229 -3.03731 -0.93288 1.14992 -0.91346 1.19038 -2.99940 1.06080 -3.11854 -1.02515 -3.07120 -0.96735 1.12604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000051 0.008374 0.001750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.164249e-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 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 6 7 9 10 8 11 12 13 14 18 15 18 15 19 16 17 20 36 37 15 16 23 20 17 24 19 25 21 22 26 27 28 29 30 31 32 33 34 35 1.9128 1.9163 1.5991 1.5971 1.9256 1.6036 1.6133 1.7755 1.4717 1.4873 1.4515 1.5166 1.473 1.4722 1.4744 1.4711 1.458 1.0405 1.0305 1.5584 1.538 1.1078 1.5426 1.56 1.1057 1.5405 1.1047 1.5244 1.5281 1.0999 1.1079 1.1093 1.1053 1.1012 1.1035 1.1037 1.1025 1.103 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 6 6 7 7 9 8 8 8 11 11 12 14 15 15 1 1 2 2 2 36 3 3 3 15 15 16 4 4 4 5 5 14 6 6 6 14 14 17 7 7 7 16 16 19 3 3 3 4 4 21 5 5 5 17 17 26 8 8 8 15 15 28 18 18 18 30 30 31 18 18 18 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 9 10 9 10 10 11 12 13 12 13 13 18 18 19 16 17 20 36 37 37 15 16 23 16 23 23 5 14 20 14 20 20 14 17 24 17 24 24 16 19 25 19 25 25 4 21 22 21 22 22 17 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 90.1019 106.633 112.9523 113.2796 108.0266 121.4815 105.0071 106.5648 103.1132 123.4109 107.9761 108.8975 107.4047 109.6103 114.0078 106.9781 107.6019 112.7456 108.1542 110.1607 116.2846 103.0198 106.3925 111.1099 116.4727 110.1991 109.4049 104.9195 102.3735 109.8054 111.5149 113.4566 113.782 106.4994 107.1595 110.2115 113.1124 109.304 110.4482 107.5174 111.3136 105.3007 111.8997 108.5507 111.9409 104.1607 107.9014 111.2134 110.2141 106.9555 115.7821 109.136 105.2822 111.732 110.6642 111.1811 108.6941 112.9274 110.6747 105.123 109.1068 110.4652 108.4104 109.7211 110.3952 109.6937 109.3505 109.298 108.3562 110.7863 109.9485 110.1531 109.0049 108.0611 108.8363 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 7 9 10 6 9 10 11 12 13 8 8 11 11 12 12 18 18 18 14 14 14 18 18 18 15 15 15 19 19 19 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 16 16 16 23 23 23 3 3 3 15 15 15 23 23 23 4 4 4 5 5 5 14 14 14 6 6 6 14 14 14 24 24 24 7 7 7 16 16 16 25 25 25 3 3 3 4 4 4 22 22 22 3 3 3 4 4 4 21 21 1 1 1 1 1 1 2 2 2 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 7 7 7 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 6 6 6 7 7 7 8 8 8 13 13 13 13 13 13 14 14 14 18 18 18 15 15 15 18 18 18 15 15 15 19 19 19 16 16 16 17 17 17 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 16 16 16 17 17 17 20 20 20 36 37 36 37 36 37 15 16 23 4 21 22 5 14 20 3 21 22 4 14 20 17 26 27 14 17 24 16 19 25 15 28 29 4 5 20 4 5 20 4 5 20 6 17 24 6 17 24 6 17 24 8 28 29 8 28 29 8 28 29 7 19 25 7 19 25 7 19 25 5 26 27 5 26 27 5 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -16.2526 -130.6467 93.4305 -11.7798 96.4227 -126.0271 -154.1447 -21.7289 92.8683 -49.2525 78.8328 -160.052 -31.9668 63.6495 -168.2653 33.9006 156.9213 -84.0791 -18.6648 -135.7934 96.2053 -91.348 25.2044 146.3898 -5.2474 110.266 -123.0915 164.854 54.7696 -75.2883 -64.2702 176.9116 59.0981 160.2425 38.9153 -81.3037 35.5637 -87.3232 151.1726 -90.267 32.3818 149.2316 -35.8755 75.8283 -154.2836 -151.8992 -40.1954 89.6927 82.7419 -165.5543 -35.6662 164.5736 -77.9766 45.5257 -81.2947 36.1551 159.6573 44.4643 161.9141 -74.5837 64.2959 -59.2236 -178.3036 -52.741 -176.2605 64.6595 178.3494 54.8299 -64.2501 -49.7925 72.7329 -163.2334 -166.8547 -44.3293 79.7044 70.2755 -167.1991 -43.1654 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2269999999999 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3.416776 4.560993 4.635999 1.524361 4.636034 4.814890 0.000000 7.320041 4.952659 2.488389 2.446855 4.485524 5.582283 6.867700 5.174509 8.165078 8.143261 6.528207 4.300928 4.428295 3.253728 3.491176 4.656787 5.491456 1.528111 5.625067 4.405997 2.585563 0.000000 4.407525 4.907261 2.137185 2.791075 3.445966 2.527183 4.569269 4.096632 5.215183 5.246289 6.390980 4.323679 5.300286 1.107828 2.201871 2.173691 3.513299 2.853350 3.870795 2.694037 4.259814 3.205577 0.000000 3.111493 7.032817 2.528837 4.399007 3.864772 2.126691 2.787126 5.789047 4.513152 3.523123 8.439444 6.777138 7.159796 2.170775 3.537733 1.105659 2.204837 3.988290 3.515508 4.470360 4.790359 4.806403 2.600210 0.000000 3.656134 6.943442 2.982445 4.262234 2.775338 3.378277 2.059659 5.541973 4.701499 4.522606 8.195652 7.218271 6.694903 2.982350 3.439990 2.179566 1.104689 4.041402 2.205696 4.660516 4.159430 5.396429 3.998295 2.422179 0.000000 4.095758 6.007702 4.436838 4.366270 2.056873 4.069857 2.810468 4.361215 4.260525 5.480574 6.880322 6.783340 5.877166 3.945373 3.371030 3.523042 2.185981 4.926138 1.099850 4.076471 5.000562 6.383230 4.928228 4.348976 2.500729 0.000000 3.090646 5.266761 4.340825 4.112408 2.145424 2.823289 2.721918 3.411031 2.970123 4.661585 6.138053 5.847750 5.657345 3.301246 2.758013 2.885477 2.198603 4.927764 1.107916 2.887020 5.516233 6.162958 4.003352 3.924395 3.122575 1.793953 0.000000 5.366683 2.801355 3.904249 2.691987 3.458586 3.692439 5.708068 2.120926 5.464733 6.587283 4.109718 2.371786 3.840611 2.798611 2.174934 3.867906 4.662661 3.800395 4.149740 1.109313 5.110454 4.103042 2.453735 4.717478 5.365608 5.114109 3.874615 0.000000 4.044356 3.708492 4.242134 3.409513 2.833295 2.810891 4.444650 2.046494 3.859134 5.467422 4.685131 3.910545 4.667419 2.891975 2.189373 3.281959 3.664227 4.527174 2.937437 1.105264 5.605038 5.296253 2.984205 4.327900 4.583642 3.866794 2.312941 1.796282 0.000000 6.702524 5.575684 2.679246 2.675497 2.856890 5.627775 5.433358 5.087364 7.469622 7.742420 6.894804 5.940022 4.518153 3.594157 3.253805 4.332065 4.047643 2.160854 3.915200 4.699769 1.101229 3.515938 4.489661 4.673753 3.510179 4.100836 4.881204 5.223235 5.370024 0.000000 8.098373 5.328323 3.405621 2.813928 4.101072 6.743996 7.044864 5.477124 8.833775 9.122710 6.660895 5.496465 3.995524 4.417997 4.009817 5.541283 5.603331 2.171104 5.399283 5.232856 1.103463 2.808766 5.004235 5.837986 5.175155 5.700674 6.223161 5.472547 6.139430 1.798781 0.000000 7.481272 6.539662 2.669097 3.449048 4.318612 6.244173 6.327414 6.318810 8.491783 8.256841 7.992909 6.507573 5.488276 4.047363 4.250023 4.866001 4.996071 2.162314 5.287213 5.700203 1.103651 2.892332 4.692339 4.846636 4.349162 5.631645 6.224840 5.931881 6.423256 1.798351 1.789616 0.000000 6.973253 4.810831 2.697855 2.698968 4.687757 5.130402 6.813281 4.993262 7.779407 7.746279 6.392086 3.881086 4.688584 3.030217 3.441619 4.447798 5.524889 2.178643 5.701172 4.065984 3.526755 1.102523 2.616542 4.610296 5.618203 6.588994 6.068336 3.532754 4.884933 4.330053 3.836990 3.857005 0.000000 7.792498 6.048967 2.810047 3.419665 5.246594 6.120625 7.257311 6.236795 8.793247 8.449857 7.617016 5.363583 5.433661 3.864170 4.371435 5.084856 5.936581 2.168366 6.288030 5.401883 2.816928 1.102991 3.828666 5.001280 5.685798 7.006377 6.915279 5.107086 6.223092 3.840774 3.088874 2.686878 1.795598 0.000000 8.178223 4.589624 3.438617 2.672598 4.912742 6.429713 7.709596 5.199674 8.895219 9.100198 6.082687 3.968005 3.871860 4.094708 3.969445 5.565872 6.289090 2.171276 6.202762 4.709020 2.888864 1.103397 4.046436 5.824272 6.207009 6.893969 6.709748 4.376311 5.714951 3.840445 2.674708 3.342292 1.785318 1.794422 0.000000 7.627050 2.320890 4.228935 1.923025 3.387308 6.171586 7.065124 2.916951 7.847425 8.958904 3.587695 2.973841 1.040536 4.220982 2.977359 5.531034 5.671061 3.051930 4.825433 3.304062 3.407589 3.568876 4.563500 6.286478 5.815602 5.275111 5.162501 3.541231 4.349363 3.533666 3.074241 4.475727 3.941070 4.552964 3.141721 0.000000 8.631273 2.339987 5.871796 3.563420 4.340631 7.365731 8.071220 3.216003 8.571377 10.086159 2.766319 3.632619 1.030453 5.716729 4.277177 6.878578 6.784095 4.766690 5.639503 4.220486 4.891892 5.304847 6.085995 7.745960 6.990242 5.866511 5.826935 4.586256 5.119278 4.800506 4.412408 5.970739 5.643626 6.270203 4.759132 1.759026 0.000000 0.3940912 0.1484720 0.1238643 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= 258 258 258 258 259 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72895 LenC2= 12393 LenP2D= 38389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.98D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1951.96916257539 -1951.79440853932 0.174754036066 -1952.56721317039 -0.772804631067 -1952.67700365996 -0.109790489576 -1952.98967545440 -0.312671794435 -1952.99895549957 -0.009280045175 -1953.00212282522 -0.003167325651 -1953.00285240048 -0.000729575255 -1953.00290916326 -0.000056762779 -1953.00291897111 -0.000009807854 -1953.00307269828 -0.000153727164 -1953.00307300592 -0.000000307643 -1953.00307357919 -0.000000573272 -1953.00307432024 -0.000000741053 -1953.00307437748 -0.000000057234 -1953.00307438104 -0.000000003566 -1953.00307438140 -0.000000000354 -1953.00307438140 -0.000000000001 -1953.00307438152 -0.000000000119 -1953.00307438 19 1.949899597696e+03 -9.688703787237e+03 3.243283491668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60998680e-01 2.69556642e+00 1.29943078e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000838925 0.007493664 0.003705638 0.049465239 0.028015205 0.078063649 -0.027088352 -0.001105921 0.008207071 0.006047351 -0.022346319 0.002922452 0.011617381 0.024409549 0.018702758 0.063197469 0.040626480 -0.054411946 -0.019210413 0.036507152 0.078384005 -0.023899564 0.062440443 0.054196803 0.082925870 -0.137816937 0.019326177 -0.147611092 -0.002370175 -0.065395718 -0.082785221 -0.143650471 0.015404321 0.074932135 0.044415200 -0.141933504 0.012119148 0.012001998 0.028437485 -0.009832519 -0.012622802 -0.016877824 0.025559004 -0.018972717 -0.012218576 -0.007087056 0.028372066 0.006240802 0.012057909 0.022435322 0.010973866 0.015829030 0.064578730 0.008567852 -0.005099391 -0.017473710 0.011032740 -0.013928585 -0.003130615 -0.021384034 -0.004830033 0.000098642 0.009749935 0.002738355 -0.001160412 -0.009235610 0.001960040 -0.009115863 -0.007474852 -0.002157340 0.008023824 -0.001378227 -0.004638524 0.000560910 0.001285856 0.001583387 0.003284634 0.004107035 -0.001516509 -0.009773013 -0.006164372 -0.002122405 0.004487732 -0.007401145 -0.008723863 -0.005405383 -0.002223626 -0.000905970 -0.005676921 0.002467047 0.004711676 0.001973824 -0.002255438 -0.002504323 0.005359541 -0.002778871 -0.000095767 -0.004370763 -0.005207914 -0.002975031 0.003934390 0.002617894 0.004327182 0.001979567 0.002278668 -0.000524899 -0.001565971 -0.006432032 -0.002373243 -0.004440877 -0.003898366 0.147611092 0.037324824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1953.17587877052 -1953.17590957384 -0.000030803315 -1953.17589483427 0.000014739574 -1953.17591167009 -0.000016835827 -1953.17591229637 -0.000000626282 -1953.17591242801 -0.000000131633 -1953.17591243738 -0.000000009373 -1953.17591244592 -0.000000008544 -1953.17591244628 -0.000000000358 -1953.17591244641 -0.000000000130 -1953.17591244645 -0.000000000042 -1953.17591245 11 1.946116675448e+03 -9.529578543244e+03 3.167350471535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.364129 -88.339670 -18.856095 -18.855487 -18.844015 -18.843388 -18.825033 -18.819153 -18.813352 -18.809846 -18.801076 -18.799853 -14.051890 -10.054436 -10.049973 -10.022629 -10.016175 -10.015387 -9.986705 -9.982205 -9.918920 -9.918707 -7.953962 -7.929284 -5.973872 -5.972402 -5.971319 -5.949091 -5.947895 -5.946513 -1.062299 -1.046412 -1.021827 -0.993160 -0.981157 -0.964053 -0.958702 -0.947028 -0.934758 -0.920009 -0.850806 -0.784723 -0.754015 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74117 1.22718 0.97950 1.00401 1.20303 0.47967 1.79556 1.79590 1.79584 0.20901 0.20876 0.20996 0.68099 0.68752 0.67259 0.34421 0.32607 0.48063 0.74109 1.22731 0.97798 1.00542 1.18107 0.47813 1.79697 1.79568 1.79641 0.20953 0.20884 0.20879 0.69019 0.68901 0.69602 0.46035 0.34309 0.34002 1.13243 0.85924 0.94735 0.94163 1.04656 1.02432 1.32864 0.28897 0.28161 0.43623 1.13238 0.85931 0.93611 0.95457 1.11785 0.95166 1.34504 0.38141 0.19511 0.49925 1.13243 0.85924 0.94931 0.92068 1.09284 1.27312 1.03634 0.29564 0.40488 0.26097 1.13274 0.85894 0.97205 0.96615 1.08458 1.05774 1.15011 0.41984 0.30574 0.43295 1.13277 0.85890 0.97821 0.95190 1.09818 1.14716 1.03785 0.34014 0.39246 0.41050 1.13272 0.85899 0.97167 0.94535 0.90615 1.20339 1.18950 0.25793 0.45641 0.43930 1.13293 0.85875 0.99487 1.01043 1.20602 0.86073 1.17280 0.46059 0.28204 0.46074 1.13294 0.85874 0.99601 1.01096 0.89786 1.23750 1.10252 0.30565 0.46563 0.42295 1.13291 0.85880 0.98869 1.01492 1.03087 1.00626 1.21602 0.38903 0.37524 0.48207 1.13289 0.85885 0.98475 1.01775 1.20009 1.18272 0.87284 0.47741 0.47299 0.30167 1.15953 0.83082 0.85288 0.86799 1.11773 0.93183 0.96589 0.44206 0.27670 0.26038 1.17441 0.81393 0.74457 0.58494 0.88452 0.71796 0.95840 0.06133 0.01247 0.16471 1.17459 0.81380 0.76093 0.44722 0.81104 0.85960 0.77313 0.01540 0.01603 0.00563 1.17445 0.81391 0.74630 0.60878 0.92114 0.78904 0.84149 0.13715 0.05892 0.05528 1.17446 0.81397 0.75172 0.55219 0.75383 0.90174 0.89435 0.01392 0.16039 0.08128 1.17476 0.81371 0.77833 0.42782 0.68942 0.75322 0.94814 0.03355 -0.02348 0.01508 1.17438 0.81414 0.74622 0.63049 0.73087 0.89563 0.97492 0.04015 0.12826 0.20885 1.17433 0.81410 0.73864 0.66636 0.81806 0.89387 0.90524 0.10098 0.15423 0.15362 1.17420 0.81427 0.72778 0.69661 0.93638 0.92018 0.87676 0.21063 0.19191 0.15045 1.17421 0.81429 0.72850 0.68801 0.92491 0.92475 0.88134 0.18965 0.19537 0.15310 0.51177 0.22751 0.51096 0.19403 0.50482 0.19628 0.51255 0.23215 0.51028 0.25936 0.50150 0.22608 0.50628 0.22679 0.50581 0.23492 0.50706 0.27403 0.50579 0.26073 0.50884 0.25011 0.50657 0.26747 0.50537 0.25729 0.46675 0.14877 0.48387 0.17404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O O O O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H 1.158397 1.154103 -0.286989 -0.372681 -0.225446 -0.380827 -0.348056 -0.361414 -0.439901 -0.430753 -0.494801 -0.501941 -0.705814 -0.117229 0.322639 -0.146461 -0.097865 0.389453 -0.343912 -0.419442 -0.699157 -0.674108 0.260723 0.295008 0.298905 0.255293 0.230360 0.272415 0.266932 0.259270 0.218907 0.233475 0.241050 0.225960 0.237344 0.384474 0.342090 0.00000 -5.41653632e-01 2.59806149e+00 9.60977726e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3767 6.6036 2.4426 7.1742 -182.3626 -148.2833 -141.9683 7.1699 5.9485 -0.1137 -24.8245 9.2548 15.5698 7.1699 5.9485 -0.1137 -4.9816 100.4221 29.2126 2.6077 93.9171 68.5445 1.7744 12.5562 2.7800 4.4186 -8392.6331 -2674.3940 -867.6086 -312.9915 166.0391 -328.2329 -24.9929 99.1961 -53.0103 -1849.7182 -1371.0915 -574.9965 -34.3553 -0.8387 -131.1777 0 -1953.1759124 6.304E-9 1.026E-4 -18.4564249,6.880682,11.5757429,5.330652,4.4225794,-0.0845365 C01 [X(C9H15N1O10S2)] -0.5416536 2.5980615 0.9609777 @ 0.000016402 -0.000037434 0.000038705 -0.000451355 -0.000455154 -0.000185096 0.000099116 0.000041477 -0.000008093 0.000055068 -0.000016894 -0.000074718 -0.000029180 -0.000024534 0.000080031 0.000097742 0.000026979 -0.000064500 0.000061648 0.000110173 0.000044506 0.000449199 0.000237343 -0.000093501 0.000007990 -0.000062032 0.000011649 -0.000082385 0.000042282 -0.000019635 -0.000037930 -0.000002589 0.000018460 0.000043602 0.000066996 0.000102969 0.000114274 0.000349010 0.000280503 0.000046139 -0.000115668 -0.000034739 0.000027243 0.000035705 -0.000044439 -0.000077107 0.000065415 0.000068942 -0.000058779 -0.000133587 -0.000016921 -0.000085972 -0.000025497 0.000034983 -0.000026074 0.000038848 -0.000010641 -0.000159430 -0.000063324 -0.000019061 -0.000027375 -0.000037851 0.000024479 0.000021148 -0.000029105 -0.000025092 -0.000000562 0.000007304 0.000033399 0.000014766 -0.000011543 0.000006119 -0.000001926 0.000013634 -0.000000628 0.000014719 -0.000012411 -0.000003110 -0.000002463 0.000018339 -0.000030686 -0.000002243 0.000001070 0.000056647 -0.000039696 0.000018243 -0.000016136 0.000022071 -0.000008304 0.000000647 0.000001424 0.000008187 0.000004577 0.000013015 0.000000688 -0.000010001 -0.000005825 -0.000007477 0.000029372 0.000004106 0.000011241 0.000007656 -0.000006017 0.000015917 -0.000013425 -0.000049981 0.000022771 -0.000137831 0.000034626 -0.000088216 -0.000035389 346.2269999999999 AuxInfo=1/0/N:21,22,19,20,17,16,14,18,15,13,11,12,9,10,5,8,3,7,6,4,2,1/E:(1,2)(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:37SSOOOOOOO1O1O1O1NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s1;s2;s2;s2;s3;s4s5s14;s6s14;s7s16;s3s4;s5s17;s8s15;s18;s18;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000005331 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H15NO10S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.2269999999999 0 1 AuxInfo=1/0/N:21,22,19,20,17,16,14,18,15,13,11,12,9,10,5,8,3,7,6,4,2,1/E:(1,2)(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:37SSOOOOOOO1O1O1O1NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s1;s2;s2;s2;s3;s4s5s14;s6s14;s7s16;s3s4;s5s17;s8s15;s18;s18;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2381.inp" -scrdir="/scratch/" chk=000005331-Freq.chk nprocshared=8 mem=21GB #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 000005331 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 32 32 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 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| 0.000520 0.000133 0.136354 0.027944 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.372079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2462.9355192749 266 612 266 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2269999999999 AuxInfo=1/0/N:21,22,19,20,17,16,14,18,15,13,11,12,9,10,5,8,3,7,6,4,2,1/E:(1,2)(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:37SSOOOOOOO1O1O1O1NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s1;s2;s2;s2;s3;s4s5s14;s6s14;s7s16;s3s4;s5s17;s8s15;s18;s18;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.666388 0.000000 5.141303 5.525911 0.000000 6.071218 3.280386 2.369827 0.000000 4.631862 4.307557 2.979552 2.318996 0.000000 1.912796 6.216974 3.669721 4.512657 3.684049 0.000000 1.916282 7.625210 4.458850 5.537175 3.763565 2.709976 0.000000 5.927995 1.925645 4.825844 2.974842 2.950468 4.709272 5.914081 0.000000 1.599078 7.506065 6.172331 6.570237 4.971884 2.822569 2.941311 5.661874 0.000000 1.597134 9.067160 5.942846 7.269401 6.019824 2.931264 2.849071 7.410591 2.788431 0.000000 8.680346 1.603573 7.066680 4.805591 5.467654 7.411096 8.707748 2.806904 8.259917 10.147110 0.000000 7.721775 1.613274 5.274781 3.353883 4.913515 6.040247 7.896065 2.842910 7.738880 8.951388 2.832509 0.000000 8.248870 1.775539 5.210165 2.855543 4.106070 6.822030 7.799327 2.900354 8.297332 9.639145 2.735213 2.758738 0.000000 4.086470 4.913123 1.471695 2.346292 2.506464 2.414007 3.824663 3.894520 4.941062 5.069066 6.382041 4.669410 5.053147 0.000000 4.694525 3.613166 2.372340 1.451523 1.473037 3.221472 4.308705 2.501500 5.120328 5.984200 5.009696 3.787590 3.718345 1.558431 0.000000 2.734914 6.121794 2.410174 3.725277 2.939936 1.474416 2.445270 4.754667 3.872568 3.632873 7.463695 6.010310 6.339961 1.538008 2.632698 0.000000 2.746140 6.438694 3.129042 4.107371 2.455084 2.442284 1.471111 4.877027 3.680159 3.864097 7.633988 6.701399 6.462492 2.585099 2.977740 1.560012 0.000000 6.347252 4.696149 1.487331 1.516646 3.104422 4.791575 5.637543 4.461654 7.168977 7.302889 6.247537 4.496117 4.062265 2.384853 2.425868 3.683711 4.200383 0.000000 3.459165 5.419770 3.657252 3.660488 1.472236 3.071640 2.486890 3.739955 3.754784 4.896043 6.437277 5.996996 5.470715 2.941025 2.470223 2.568921 1.540471 4.255063 0.000000 4.863257 2.829281 3.742451 2.450256 2.521571 3.401485 4.987588 1.457979 4.876901 6.238733 4.048685 3.005751 3.660006 2.597514 1.542569 3.475857 3.929441 3.710449 3.171666 0.000000 7.143718 5.499093 2.435084 2.494305 3.481107 5.843903 6.058595 5.300103 7.985691 8.100470 6.921410 5.601954 4.425731 3.569029 3.416776 4.560992 4.635999 1.524361 4.636034 4.814890 0.000000 7.320041 4.952659 2.488388 2.446856 4.485524 5.582283 6.867700 5.174509 8.165078 8.143261 6.528207 4.300929 4.428296 3.253728 3.491176 4.656787 5.491455 1.528112 5.625067 4.405997 2.585563 0.000000 4.407526 4.907261 2.137185 2.791075 3.445966 2.527184 4.569269 4.096632 5.215184 5.246289 6.390979 4.323679 5.300286 1.107828 2.201871 2.173691 3.513299 2.853350 3.870795 2.694037 4.259814 3.205576 0.000000 3.111493 7.032817 2.528838 4.399008 3.864772 2.126690 2.787125 5.789047 4.513152 3.523123 8.439444 6.777139 7.159797 2.170776 3.537734 1.105660 2.204836 3.988291 3.515508 4.470360 4.790360 4.806403 2.600211 0.000000 3.656134 6.943442 2.982445 4.262235 2.775338 3.378278 2.059659 5.541974 4.701499 4.522606 8.195652 7.218272 6.694904 2.982350 3.439990 2.179566 1.104689 4.041402 2.205697 4.660516 4.159430 5.396429 3.998295 2.422179 0.000000 4.095757 6.007702 4.436839 4.366270 2.056873 4.069857 2.810468 4.361215 4.260524 5.480574 6.880322 6.783341 5.877167 3.945373 3.371030 3.523042 2.185981 4.926138 1.099850 4.076472 5.000563 6.383231 4.928229 4.348976 2.500729 0.000000 3.090646 5.266760 4.340826 4.112407 2.145424 2.823289 2.721919 3.411031 2.970123 4.661586 6.138052 5.847750 5.657346 3.301247 2.758014 2.885478 2.198603 4.927764 1.107915 2.887020 5.516233 6.162959 4.003353 3.924395 3.122576 1.793953 0.000000 5.366682 2.801355 3.904249 2.691987 3.458586 3.692439 5.708068 2.120926 5.464733 6.587283 4.109718 2.371786 3.840611 2.798611 2.174935 3.867906 4.662660 3.800395 4.149740 1.109313 5.110454 4.103042 2.453736 4.717478 5.365609 5.114110 3.874615 0.000000 4.044356 3.708491 4.242134 3.409512 2.833295 2.810891 4.444651 2.046494 3.859135 5.467423 4.685131 3.910544 4.667419 2.891976 2.189374 3.281959 3.664227 4.527174 2.937437 1.105263 5.605038 5.296253 2.984205 4.327900 4.583642 3.866794 2.312942 1.796281 0.000000 6.702524 5.575684 2.679246 2.675497 2.856891 5.627774 5.433359 5.087364 7.469622 7.742420 6.894804 5.940023 4.518153 3.594157 3.253804 4.332065 4.047643 2.160854 3.915200 4.699769 1.101228 3.515937 4.489660 4.673754 3.510179 4.100836 4.881205 5.223235 5.370024 0.000000 8.098372 5.328323 3.405621 2.813929 4.101072 6.743995 7.044864 5.477123 8.833775 9.122710 6.660895 5.496466 3.995525 4.417997 4.009816 5.541283 5.603330 2.171104 5.399283 5.232856 1.103462 2.808766 5.004235 5.837987 5.175155 5.700675 6.223161 5.472547 6.139430 1.798781 0.000000 7.481272 6.539662 2.669097 3.449048 4.318613 6.244173 6.327414 6.318810 8.491783 8.256841 7.992909 6.507573 5.488277 4.047363 4.250023 4.866001 4.996071 2.162315 5.287213 5.700203 1.103651 2.892332 4.692339 4.846637 4.349162 5.631646 6.224840 5.931881 6.423256 1.798351 1.789616 0.000000 6.973253 4.810830 2.697855 2.698969 4.687757 5.130401 6.813281 4.993262 7.779406 7.746279 6.392086 3.881086 4.688584 3.030216 3.441619 4.447798 5.524889 2.178643 5.701172 4.065983 3.526755 1.102524 2.616541 4.610296 5.618203 6.588994 6.068336 3.532754 4.884933 4.330053 3.836991 3.857005 0.000000 7.792498 6.048967 2.810047 3.419665 5.246595 6.120625 7.257311 6.236795 8.793247 8.449857 7.617016 5.363583 5.433662 3.864169 4.371434 5.084855 5.936580 2.168367 6.288030 5.401883 2.816928 1.102990 3.828665 5.001280 5.685798 7.006378 6.915279 5.107086 6.223092 3.840774 3.088875 2.686878 1.795598 0.000000 8.178222 4.589624 3.438616 2.672599 4.912741 6.429712 7.709596 5.199674 8.895218 9.100197 6.082687 3.968006 3.871860 4.094707 3.969444 5.565872 6.289089 2.171276 6.202761 4.709019 2.888864 1.103397 4.046435 5.824272 6.207009 6.893969 6.709748 4.376311 5.714950 3.840445 2.674708 3.342292 1.785319 1.794422 0.000000 7.627049 2.320890 4.228935 1.923025 3.387308 6.171585 7.065125 2.916950 7.847425 8.958905 3.587694 2.973841 1.040536 4.220982 2.977358 5.531034 5.671060 3.051930 4.825432 3.304062 3.407589 3.568877 4.563500 6.286479 5.815602 5.275111 5.162501 3.541231 4.349362 3.533667 3.074242 4.475727 3.941070 4.552965 3.141721 0.000000 8.631272 2.339987 5.871796 3.563420 4.340632 7.365731 8.071221 3.216002 8.571377 10.086160 2.766318 3.632619 1.030453 5.716730 4.277177 6.878578 6.784095 4.766690 5.639503 4.220486 4.891892 5.304848 6.085995 7.745960 6.990243 5.866511 5.826935 4.586256 5.119277 4.800507 4.412409 5.970740 5.643627 6.270204 4.759133 1.759026 0.000000 C9H15NO10S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.2269999999999 AuxInfo=1/0/N:21,22,19,20,17,16,14,18,15,13,11,12,9,10,5,8,3,7,6,4,2,1/E:(1,2)(11,12)(13,14)/CRV:11.1,12.1,13.1,14.1/rA:37SSOOOOOOO1O1O1O1NCCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s1;s1;s2;s2;s2;s3;s4s5s14;s6s14;s7s16;s3s4;s5s17;s8s15;s18;s18;s14;s16;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940912 0.1484720 0.1238643 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= 14535 NPrTT= 72895 LenC2= 12393 LenP2D= 38389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.98D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 252 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1952.07537912477 -1952.06403920103 0.011339923749 -1931.75399157544 20.310047625582 -1931.75430730361 -0.000315728170 -1927.88108879771 3.873218505905 -1850.17198759598 77.709101201728 -1879.04470161047 -28.872714014489 -1936.98215976075 -57.937458150278 -1934.15224370993 2.829916050820 -1952.09949602976 -17.947252319827 -1945.15936961103 6.940126418729 -1951.08137576494 -5.922006153911 -1950.31352927399 0.767846490946 -1951.31686121038 -1.003331936384 -1953.12209767162 -1.805236461240 -1953.07134280416 0.050754867454 -1953.08911985489 -0.017777050732 -1953.16870214243 -0.079582287538 -1953.17514878098 -0.006446638552 -1953.17559467631 -0.000445895330 -1953.17568778847 -0.000093112156 -1953.17576370537 -0.000075916902 -1953.17577035886 -0.000006653490 -1953.17577455701 -0.000004198153 -1953.17577909264 -0.000004535625 -1953.17578119843 -0.000002105793 -1953.17578163516 -0.000000436728 -1953.17578170786 -0.000000072706 -1953.17578171787 -0.000000010008 -1953.17578171889 -0.000000001014 -1953.17578171899 -0.000000000099 -1953.17578171902 -0.000000000038 -1953.17578172 32 1.946117280159e+03 -9.529580060877e+03 3.167351479724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285316. IVT= 235052 IEndB= 235052 NGot= 2818572288 MDV= 2187803921 LenX= 2187803921 LenY= 2187732724 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061383. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.81D+02 8.42D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 5.63D+02 5.03D+00. 111 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.81D+00 2.49D-01. 111 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 5.62D-03 1.52D-02. 96 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.37D-06 1.19D-04. 17 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.23D-10 8.78D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.28D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 560 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.839 17.413 188.574 10.710 -0.779 150.517 475.666 23.009 434.451 28.581 -16.826 365.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3401.500S 2017-04-14T06:16:21.000+02:00 -88.36412 -88.33968 -18.85611 -18.85547 -18.84403 -18.84338 -18.82498 -18.81911 -18.81335 -18.80981 -18.80106 -18.79984 -14.05188 -10.05442 -10.04996 -10.02264 -10.01618 -10.01538 -9.98670 -9.98221 -9.91892 -9.91871 -7.95396 -7.92929 -5.97387 -5.97240 -5.97132 -5.94909 -5.94790 -5.94651 -1.06230 -1.04640 -1.02182 -0.99316 -0.98114 -0.96405 -0.95870 -0.94701 -0.93475 -0.92000 -0.85080 -0.78473 -0.75401 -0.71174 -0.67923 -0.66659 -0.66109 -0.63799 -0.62974 -0.59881 -0.57006 -0.56087 -0.52566 -0.51296 -0.51164 -0.50115 -0.49695 -0.47832 -0.47395 -0.46698 -0.46614 -0.46005 -0.45691 -0.44320 -0.42926 -0.42774 -0.42004 -0.41058 -0.40788 -0.38791 -0.38520 -0.38041 -0.37490 -0.37044 -0.36338 -0.35570 -0.35209 -0.33553 -0.33203 -0.32341 -0.32014 -0.31446 -0.31218 -0.29775 -0.29176 -0.28933 -0.28802 -0.27930 -0.27460 -0.27122 -0.26874 -0.26087 -0.25661 -0.24504 -0.19717 -0.14868 -0.14337 -0.07022 -0.06999 -0.02998 -0.02104 -0.00891 -0.00053 0.00617 0.01471 0.03238 0.04774 0.05931 0.06531 0.06931 0.07359 0.07792 0.08988 0.09322 0.09695 0.10547 0.10913 0.12013 0.12274 0.12763 0.13551 0.14368 0.14945 0.15498 0.16165 0.16587 0.16990 0.17202 0.18582 0.19480 0.19633 0.21033 0.21224 0.23307 0.23951 0.25616 0.26821 0.28232 0.29384 0.29795 0.30805 0.31356 0.32274 0.32447 0.33535 0.34482 0.34807 0.35187 0.36185 0.36797 0.36987 0.38440 0.38784 0.41396 0.41759 0.42257 0.43164 0.43643 0.43999 0.45481 0.46060 0.46419 0.48110 0.48494 0.49975 0.51846 0.52276 0.53401 0.56242 0.57211 0.59012 0.59731 0.61204 0.61840 0.62917 0.64111 0.67694 0.68650 0.69661 0.71266 0.71591 0.72198 0.72967 0.73779 0.76411 0.77256 0.78374 0.80187 0.81185 0.82834 0.83270 0.84423 0.85507 0.87896 0.89008 0.90011 0.90646 0.92315 0.92580 0.93309 0.94732 0.96342 0.97838 0.99391 1.00345 1.01236 1.03564 1.04574 1.05612 1.06471 1.07552 1.09154 1.09862 1.10584 1.12555 1.13334 1.14552 1.15724 1.19091 1.20755 1.22659 1.25448 1.26766 1.30094 1.33965 1.36228 1.38003 1.38365 1.43021 1.46520 1.60908 1.66496 1.73061 1.76582 1.80436 1.87768 4.95327 4.99609 5.00376 5.00779 5.04153 5.06141 7.15090 7.18609 22.33900 22.43463 22.48780 22.52104 22.55975 22.58435 22.59039 22.60220 22.61614 31.38132 41.34829 41.35750 41.37669 41.39861 41.41362 41.46772 41.48923 41.53189 41.55154 41.57911 191.34832 191.39382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O O O O O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H 1.158526 1.153767 -0.287131 -0.372950 -0.225623 -0.380990 -0.348135 -0.361241 -0.439941 -0.430785 -0.494819 -0.501789 -0.705712 -0.117413 0.323503 -0.145911 -0.097817 0.389745 -0.344053 -0.419935 -0.699130 -0.674302 0.260799 0.294824 0.298782 0.255287 0.230408 0.272465 0.267054 0.259220 0.218891 0.233438 0.241053 0.226007 0.237387 0.384446 0.342077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O O O O O O O O N C C C C C C C C C 1.158526 1.153767 -0.287131 -0.372950 -0.225623 -0.380990 -0.348135 -0.361241 -0.439941 -0.430785 -0.494819 -0.501789 0.020811 0.143386 0.323503 0.148912 0.200964 0.389745 0.141642 0.119585 0.012419 0.030145 0.00000 -1.23422283e-01 2.70408885e+00 8.00402751e-01 2.41838617e+02 1.74128269e+01 1.88574284e+02 1.07098702e+01 -7.79292721e-01 1.50516571e+02 -12.9511 -4.0475 0.0013 0.0013 0.0022 0.5188 20.2339 22.4203 33.9398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6491 22.0186 33.8162 43.4422 71.4044 82.6846 98.0453 116.7716 147.9670 152.7818 163.1711 170.6071 181.1401 201.5184 217.6384 229.5591 240.1934 262.0680 274.4387 286.7240 289.5770 298.1229 311.7736 331.6041 337.6976 344.0771 368.9405 381.1922 388.7052 398.1031 419.6891 444.9603 455.6666 466.0967 484.5260 498.6348 519.7509 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