Gaussian 09 GINC-KIMIK2104 CBGUSER 000151136 EM64L-G09RevD.01 2-Sep-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 310.1962999999998 0 1 AuxInfo=1/0/N:9,24,15,22,23,13,14,20,21,11,12,16,18,8,17,19,10,7,6,4,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:41OOO1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s3s7;s8;s8;s11;s12;s13s14;s6;s2s4s16;;s5s6s18;s18;s18;s20;s21;s22s23;s9;s9;s9;s11;s12;s1;s13;s14;s15;s16;s16;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16287.inp" -scrdir="/scratch/" chk=000151136.chk nprocshared=8 mem=21GB #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 000151136 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 16 18 18 18 20 20 21 21 22 22 23 23 24 7 30 10 17 10 17 19 16 19 36 8 9 10 11 12 25 26 27 13 28 14 29 15 31 15 32 33 17 34 35 19 20 21 22 37 23 38 24 39 24 40 41 1.4306 0.9726 1.3689 1.363 1.2248 1.2261 1.2282 1.435 1.3913 1.0141 1.5233 1.5346 1.5308 1.3792 1.3794 1.0973 1.0957 1.0958 1.3949 1.085 1.3948 1.0839 1.3949 1.0861 1.3949 1.0861 1.086 1.5128 1.0937 1.0942 1.4856 1.3793 1.3795 1.3949 1.0858 1.3948 1.0849 1.395 1.0861 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 16 16 19 1 1 1 8 8 9 7 7 11 7 7 7 25 25 26 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 6 6 6 17 17 34 2 2 4 19 19 20 5 5 6 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 30 17 19 36 36 8 9 10 9 10 10 11 12 12 25 26 27 26 27 27 3 7 7 13 28 28 14 29 29 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 4 16 16 20 21 21 6 18 18 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 108.2494 118.2283 122.7655 116.4359 120.6914 106.9879 106.4165 107.2521 116.2014 110.8999 108.6289 118.8637 118.8605 122.2759 110.6434 111.9083 111.9277 107.3897 105.8171 108.8726 126.7619 109.4687 123.7691 118.8609 123.0244 118.0978 118.8648 123.0667 118.065 120.0007 120.024 119.9747 119.9997 120.0282 119.9721 119.9981 120.0019 120.0 113.2685 107.3273 109.4093 108.3942 108.4112 110.0038 126.721 111.6032 121.6757 118.8667 118.8626 122.2707 124.5441 119.2453 116.2007 118.8591 122.0554 119.0849 118.8648 123.4075 117.6867 120.0041 120.01 119.9859 120.0049 120.0222 119.9706 119.9963 119.9985 120.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 17 17 10 10 19 19 19 36 36 36 16 16 36 36 1 1 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 7 7 12 12 7 7 11 11 8 8 28 28 8 8 29 29 11 11 31 31 12 12 32 32 6 6 34 34 35 35 20 20 21 21 19 19 21 21 19 19 20 20 18 18 37 37 18 18 38 38 20 20 39 39 21 21 40 40 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 10 10 17 17 16 16 16 16 16 16 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 9 10 3 7 4 16 17 34 35 17 34 35 5 18 5 18 11 12 11 12 11 12 25 26 27 25 26 27 25 26 27 2 3 2 3 2 3 13 28 13 28 14 29 14 29 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 2 4 2 4 2 4 5 6 5 6 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 -176.8198 -51.9788 64.1378 -0.0013 -179.8123 0.0069 -179.8905 -90.0046 150.3929 31.0614 93.7411 -25.8614 -145.1929 0.0038 -178.8424 176.1032 -2.7429 -86.6529 93.3603 154.6822 -25.3046 30.0014 -149.9854 68.666 -171.615 -49.0859 -172.3575 -52.6385 69.8906 -46.5223 73.1967 -164.2742 176.3065 -3.5113 59.815 -120.0029 -69.0495 111.1327 -179.9934 1.5304 -0.0071 -178.4833 179.9958 -0.6984 0.0095 179.3153 -0.0011 -179.72 178.5506 -1.1683 -0.0037 179.9015 -179.3444 0.5608 0.0066 -179.9503 179.7256 -0.2313 -0.0042 179.9528 -179.9094 0.0475 0.323 -179.5804 119.3128 -60.5907 -121.3043 58.7923 -25.8954 153.0154 154.0874 -27.0019 179.9814 -0.2971 -0.0008 179.7207 -179.969 -2.3551 0.0131 177.6271 -0.0136 179.9695 -179.7435 0.2396 -0.0111 179.4323 -177.7618 1.6815 0.0155 -179.8614 -179.9677 0.1555 -0.003 179.8739 -179.4466 0.4302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 14215 LenP2D= 44989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.27D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00162 0.00188 0.00342 0.00370 0.00630 0.00973 0.01352 0.01548 0.01796 0.01916 0.02120 0.02152 0.02157 0.02157 0.02160 0.02162 0.02173 0.02178 0.02203 0.02208 0.02230 0.02251 0.02263 0.02289 0.02324 0.02426 0.02563 0.03051 0.03488 0.04429 0.04958 0.05419 0.05530 0.05871 0.06358 0.06914 0.07784 0.09053 0.10412 0.14005 0.14995 0.15438 0.15831 0.15916 0.15967 0.15996 0.15999 0.16001 0.16007 0.16018 0.16069 0.16106 0.16144 0.16268 0.16823 0.17642 0.18767 0.21965 0.21983 0.22004 0.22127 0.22371 0.23069 0.23404 0.23583 0.24000 0.24765 0.25210 0.25785 0.26179 0.28356 0.28523 0.29433 0.29941 0.31541 0.32581 0.33837 0.34084 0.34184 0.34252 0.34387 0.34802 0.35153 0.35265 0.35268 0.35270 0.35282 0.35298 0.35374 0.35400 0.35470 0.36488 0.36632 0.39517 0.40510 0.42493 0.42550 0.43180 0.43684 0.44311 0.45410 0.46083 0.46449 0.46502 0.46757 0.47307 0.47893 0.48373 0.48962 0.50314 0.52089 0.52828 0.69602 0.89407 0.91772 0.92686 RFO step: Lambda=-3.57069691D-08. 1 2 3 0.00144603 0.00000167 0.00000000 0.00000068 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.76320 1.88274 2.66658 2.75945 2.34874 2.32529 2.40378 2.75250 2.63401 1.92853 2.91728 2.93419 2.93372 2.67541 2.68207 2.08602 2.08325 2.08290 2.67205 2.06524 2.66942 2.06910 2.67063 2.07067 2.67389 2.07060 2.07073 2.87914 2.09996 2.08813 2.84440 2.68162 2.68358 2.66373 2.06888 2.66798 2.07216 2.67458 2.06994 2.67192 2.06988 2.07063 1.89330 2.15451 2.10077 2.06884 2.11332 1.89471 1.89810 1.86684 1.97002 1.94040 1.89059 2.08461 2.12040 2.07815 1.92122 1.96190 1.88412 1.89758 1.89337 1.90447 2.16661 1.95432 2.16222 2.10152 2.06744 2.11392 2.10246 2.10045 2.08027 2.10095 2.08600 2.09620 2.09897 2.08955 2.09465 2.08432 2.10175 2.09705 1.99494 1.95701 1.87814 1.86568 1.90244 1.86079 2.14475 1.90624 2.22664 2.04207 2.15884 2.08205 2.11169 2.13233 2.03913 2.10229 2.06001 2.12087 2.09706 2.12368 2.06204 2.09537 2.09243 2.09538 2.09892 2.08465 2.09956 2.09061 2.09700 2.09555 2.36219 -1.77141 0.26688 -0.37066 2.78027 -0.58533 2.66157 -2.24085 1.91546 -0.12538 0.87669 -1.25018 2.99216 -0.07550 3.07528 3.09077 -0.04164 -0.26860 2.86630 -2.37425 0.76065 1.78030 -1.36799 1.03875 -3.12632 -1.02498 -3.14072 -1.02261 1.07873 -0.98428 1.13383 -3.04802 2.99088 -0.14140 0.92510 -2.20718 -1.24906 1.90185 3.13708 0.02175 0.00201 -3.11331 -3.13660 0.00051 -0.00167 3.13543 -0.00057 -3.13215 3.11405 -0.01753 -0.00012 3.13469 -3.13728 -0.00247 -0.00123 -3.13143 3.13028 0.00009 0.00157 3.13180 -3.13322 -0.00299 -0.51593 2.73727 1.66028 -1.36970 -2.61793 0.63527 -0.24671 2.88557 2.87178 -0.27912 3.13310 -0.00040 0.01355 -3.11995 -3.12872 -0.01822 -0.01073 3.09977 -0.00620 3.13890 3.12702 -0.01107 0.00060 3.13103 -3.11099 0.01944 -0.00406 -3.13701 3.13402 0.00107 0.00685 3.13981 -3.12348 0.00948 -0.00003 0.00000 -0.00004 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00012 0.00000 -0.00008 0.00006 0.00001 -0.00001 0.00001 -0.00010 0.00006 -0.00001 0.00007 -0.00010 0.00009 0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00007 -0.00006 0.00002 0.00006 0.00001 0.00007 -0.00025 0.00010 -0.00003 0.00000 0.00003 -0.00010 0.00002 0.00013 -0.00006 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-0.00012 0.00016 0.00002 -0.00003 0.00000 -0.00006 0.00006 -0.00002 0.00012 -0.00014 0.00017 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00012 0.00002 -0.00003 0.00012 -0.00037 0.00013 -0.00002 0.00000 0.00002 -0.00007 0.00003 0.00013 -0.00005 -0.00001 -0.00003 0.00009 0.00000 -0.00009 -0.00001 -0.00006 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00008 -0.00003 -0.00012 0.00016 -0.00005 0.00010 -0.00005 -0.00004 -0.00004 0.00008 0.00003 -0.00005 0.00002 0.00002 0.00011 -0.00013 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00137 -0.00113 -0.00097 0.00046 0.00061 0.00005 -0.00008 0.00139 0.00143 0.00133 0.00145 0.00149 0.00139 0.00020 0.00010 0.00014 0.00005 -0.00061 -0.00045 -0.00080 -0.00064 -0.00079 -0.00062 -0.00062 -0.00071 -0.00064 -0.00037 -0.00046 -0.00039 -0.00067 -0.00076 -0.00069 0.00049 0.00065 0.00057 0.00073 0.00057 0.00073 0.00015 0.00025 -0.00001 0.00010 -0.00011 -0.00015 0.00005 0.00001 -0.00003 -0.00002 -0.00014 -0.00013 -0.00005 -0.00009 -0.00001 -0.00005 0.00004 0.00001 0.00002 0.00000 0.00000 0.00003 0.00004 0.00007 -0.00163 -0.00175 -0.00167 -0.00179 -0.00161 -0.00173 0.00122 0.00132 0.00138 0.00148 0.00008 0.00004 -0.00008 -0.00012 -0.00013 0.00000 0.00004 0.00017 0.00005 0.00002 0.00010 0.00007 0.00002 0.00001 -0.00010 -0.00012 0.00001 -0.00004 0.00004 -0.00001 -0.00005 0.00000 -0.00003 0.00002 2.76305 1.88275 2.66646 2.75961 2.34876 2.32525 2.40378 2.75243 2.63408 1.92852 2.91740 2.93406 2.93389 2.67543 2.68203 2.08602 2.08325 2.08290 2.67202 2.06524 2.66946 2.06909 2.67065 2.07067 2.67388 2.07060 2.07073 2.87916 2.09998 2.08810 2.84439 2.68164 2.68358 2.66372 2.06888 2.66797 2.07216 2.67458 2.06994 2.67192 2.06988 2.07063 1.89339 2.15454 2.10078 2.06883 2.11331 1.89483 1.89812 1.86681 1.97015 1.94003 1.89072 2.08460 2.12041 2.07816 1.92115 1.96193 1.88425 1.89753 1.89335 1.90445 2.16670 1.95431 2.16213 2.10150 2.06738 2.11399 2.10247 2.10045 2.08026 2.10095 2.08603 2.09616 2.09894 2.08954 2.09468 2.08434 2.10171 2.09708 1.99491 1.95699 1.87817 1.86568 1.90238 1.86087 2.14472 1.90612 2.22680 2.04202 2.15895 2.08200 2.11165 2.13229 2.03921 2.10232 2.05995 2.12088 2.09708 2.12379 2.06191 2.09537 2.09242 2.09539 2.09894 2.08464 2.09955 2.09058 2.09701 2.09556 2.36083 -1.77254 0.26590 -0.37020 2.78089 -0.58528 2.66150 -2.23946 1.91690 -0.12405 0.87814 -1.24869 2.99355 -0.07530 3.07539 3.09091 -0.04159 -0.26921 2.86585 -2.37505 0.76001 1.77951 -1.36861 1.03813 -3.12703 -1.02562 -3.14109 -1.02307 1.07834 -0.98495 1.13307 -3.04871 2.99137 -0.14075 0.92567 -2.20645 -1.24849 1.90258 3.13723 0.02201 0.00200 -3.11322 -3.13671 0.00036 -0.00162 3.13544 -0.00060 -3.13216 3.11390 -0.01766 -0.00016 3.13461 -3.13728 -0.00251 -0.00120 -3.13141 3.13031 0.00009 0.00158 3.13182 -3.13317 -0.00293 -0.51756 2.73552 1.65861 -1.37150 -2.61954 0.63354 -0.24550 2.88689 2.87316 -0.27764 3.13318 -0.00036 0.01347 -3.12007 -3.12885 -0.01822 -0.01069 3.09994 -0.00614 3.13893 3.12711 -0.01100 0.00062 3.13103 -3.11109 0.01932 -0.00405 -3.13705 3.13406 0.00106 0.00680 3.13981 -3.12351 0.00950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.007251 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011220e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 16 18 18 18 20 20 21 21 22 22 23 23 24 7 30 10 17 10 17 19 16 19 36 8 9 10 11 12 25 26 27 13 28 14 29 15 31 15 32 33 17 34 35 19 20 21 22 37 23 38 24 39 24 40 41 1.4622 0.9963 1.4111 1.4602 1.2429 1.2305 1.272 1.4566 1.3939 1.0205 1.5438 1.5527 1.5525 1.4158 1.4193 1.1039 1.1024 1.1022 1.414 1.0929 1.4126 1.0949 1.4132 1.0958 1.415 1.0957 1.0958 1.5236 1.1113 1.105 1.5052 1.4191 1.4201 1.4096 1.0948 1.4118 1.0965 1.4153 1.0954 1.4139 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 16 16 19 1 1 1 8 8 9 7 7 11 7 7 7 25 25 26 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 6 6 6 17 17 34 2 2 4 19 19 20 5 5 6 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 30 17 19 36 36 8 9 10 9 10 10 11 12 12 25 26 27 26 27 27 3 7 7 13 28 28 14 29 29 15 31 31 15 32 32 14 33 33 17 34 35 34 35 35 4 16 16 20 21 21 6 18 18 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 108.4784 123.4441 120.365 118.5358 121.0845 108.5588 108.7533 106.9619 112.8741 111.177 108.3228 119.4396 121.4902 119.0691 110.078 112.4084 107.9521 108.7233 108.4819 109.1184 124.1378 111.974 123.8858 120.4081 118.4555 121.1189 120.4622 120.3467 119.1906 120.3755 119.5188 120.1032 120.262 119.7223 120.0146 119.423 120.4215 120.1523 114.3017 112.1283 107.6095 106.8956 109.0016 106.6157 122.8852 109.2195 127.5771 117.0018 123.6927 119.2925 120.9909 122.1733 116.8336 120.4521 118.0296 121.5166 120.1525 121.6781 118.1462 120.0558 119.8877 120.0562 120.2595 119.4414 120.296 119.7829 120.1493 120.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 17 17 10 10 19 19 19 36 36 36 16 16 36 36 1 1 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 7 7 12 12 7 7 11 11 8 8 28 28 8 8 29 29 11 11 31 31 12 12 32 32 6 6 34 34 35 35 20 20 21 21 19 19 21 21 19 19 20 20 18 18 37 37 18 18 38 38 20 20 39 39 21 21 40 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 10 10 17 17 16 16 16 16 16 16 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 9 10 3 7 4 16 17 34 35 17 34 35 5 18 5 18 11 12 11 12 11 12 25 26 27 25 26 27 25 26 27 2 3 2 3 2 3 13 28 13 28 14 29 14 29 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 2 4 2 4 2 4 5 6 5 6 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 135.3437 -101.4945 15.2909 -21.2373 159.2979 -33.5368 152.4969 -128.3913 109.748 -7.1839 50.2307 -71.6301 171.4381 -4.3257 176.2008 177.0879 -2.3855 -15.3897 164.2269 -136.0345 43.582 102.0035 -78.3799 59.5161 -179.1249 -58.7271 -179.9502 -58.5911 61.8066 -56.3953 64.9637 -174.6385 171.3647 -8.1017 53.0045 -126.462 -71.5658 108.9677 179.7412 1.2463 0.1153 -178.3796 -179.7138 0.0292 -0.0959 179.6472 -0.0326 -179.4587 178.4217 -1.0044 -0.0066 179.6047 -179.7526 -0.1413 -0.0708 -179.4175 179.352 0.0053 0.0902 179.4387 -179.52 -0.1715 -29.5607 156.834 95.127 -78.4783 -149.9962 36.3985 -14.1356 165.3311 164.541 -15.9923 179.5135 -0.0228 0.7761 -178.7602 -179.2626 -1.044 -0.6147 177.6039 -0.355 179.8459 179.1648 -0.6342 0.0343 179.3946 -178.2464 1.1139 -0.2326 -179.7376 179.5661 0.0611 0.3925 179.8979 -178.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.447516 0.000000 8.608692 7.044532 8.109630 8.561507 5.096141 5.164385 7.921642 6.794286 9.091048 7.611833 6.449679 6.449536 5.715368 5.716893 5.309326 6.593133 7.438781 2.837656 4.341047 2.447137 2.450368 1.415326 1.413922 0.000000 2.702594 3.403578 3.295360 4.336034 8.107031 6.039585 2.192319 3.529461 1.103873 2.722233 4.629198 4.107875 5.889094 5.488340 6.254508 5.596372 4.313914 8.012139 7.339446 9.423418 7.529588 10.282383 8.582693 9.909994 0.000000 3.427280 2.809664 3.890208 4.264643 7.268974 5.034140 2.220642 2.858556 1.102411 2.827702 4.218092 2.808093 5.201726 4.141698 5.178425 4.743844 3.838049 7.013659 6.396725 8.422879 6.522346 9.265506 7.582219 8.897166 1.793071 0.000000 2.662859 4.043366 4.324736 5.639584 8.619993 6.374273 2.163516 2.815304 1.102223 3.466301 3.784405 3.284884 4.849316 4.470166 5.140082 6.282878 5.273785 8.042134 7.652842 9.452481 7.298335 10.123090 8.150970 9.542105 1.790206 1.796148 0.000000 2.304178 4.472455 4.045725 6.534897 7.741498 5.917800 2.722534 2.161767 4.028586 3.611380 1.092876 3.426554 2.188842 3.915899 3.449213 6.539827 5.833192 6.417951 6.652019 7.633369 5.318890 7.907804 5.706643 7.049543 4.703199 4.704119 4.022667 0.000000 4.177183 2.748873 4.555381 4.835916 6.163456 3.849899 2.803587 2.187122 2.810229 3.314155 3.440925 1.094922 3.915954 2.168633 3.437682 4.144091 3.892996 5.399411 5.089455 6.763005 4.768311 7.467355 5.726805 7.022112 3.789344 2.187287 3.193689 4.335493 0.000000 0.996302 3.716450 2.117716 4.930552 7.831032 6.068092 2.013500 3.186220 2.965450 2.316868 3.470721 4.483770 4.874957 5.640353 5.807090 6.032682 4.773139 7.396144 7.031534 8.710893 6.753076 9.377535 7.594653 8.881615 2.897518 3.909136 3.386168 2.929572 4.807974 0.000000 4.738847 5.933498 6.181960 8.205152 8.093890 6.445014 4.730061 3.443825 5.862447 5.553920 2.174127 3.916821 1.095753 3.437826 2.179748 7.477792 7.245007 6.141134 6.884447 7.112934 4.762502 6.971325 4.548920 5.799725 6.768040 6.224805 5.715453 2.518810 5.011654 5.422699 0.000000 5.866498 4.756932 6.514345 6.913371 6.609362 4.621709 4.759253 3.447895 5.076259 5.350869 3.919057 2.175043 3.436929 1.095714 2.180318 5.500150 5.785792 5.086930 5.399913 6.193109 4.162350 6.496581 4.605245 5.798819 6.141391 4.597688 5.138342 5.011486 2.489865 6.614135 4.346569 0.000000 6.092896 6.050762 7.169427 8.366287 7.582892 5.898240 5.484539 3.940966 6.260909 6.225336 3.447507 3.444734 2.183179 2.181855 1.095783 7.053167 7.233309 5.490464 6.320257 6.382074 4.156457 6.206752 3.884052 5.067460 7.326946 6.188201 6.149913 4.359336 4.340270 6.864954 2.517681 2.513476 0.000000 6.609877 2.951242 5.007489 2.900236 3.432352 2.139121 5.280264 5.366434 5.417265 4.334233 6.495333 4.768319 7.033299 5.479844 6.592151 1.111252 2.130790 4.459942 3.161925 5.537008 5.002476 6.804629 6.379244 7.167341 5.730331 4.671781 6.359443 7.154727 4.085605 6.647277 8.012763 5.440525 7.312369 0.000000 6.882915 3.328151 4.770300 2.709053 2.287126 2.077593 5.770266 5.949358 6.254329 4.489594 6.859376 5.670071 7.441991 6.363425 7.223073 1.104991 2.153736 3.996022 2.503901 4.904177 4.832315 6.269696 6.214456 6.830189 6.448308 5.754230 7.276082 7.346218 5.244236 6.709095 8.293224 6.500891 7.939391 1.777114 0.000000 5.386808 2.420646 4.382577 4.011943 3.238973 1.020536 4.160273 3.623496 4.893944 3.541330 4.396828 3.068383 4.673722 3.455275 4.264879 2.140853 2.783826 2.642573 2.110262 4.022859 2.597021 5.003687 3.951196 4.977842 5.564447 4.431492 5.652719 5.153461 2.983316 5.610909 5.570073 3.658473 4.950226 2.619913 2.995249 0.000000 9.288084 6.554930 7.823373 7.151326 2.480941 4.006013 8.361306 7.708870 9.338851 7.486710 7.910674 7.276840 7.704232 7.053369 7.276768 5.011168 6.233700 2.161584 2.643608 1.094802 3.430621 2.190651 3.918050 3.449384 9.920543 8.945139 10.102048 8.496459 7.399970 9.312086 8.142977 7.012046 7.409481 5.546711 4.732330 4.526078 0.000000 5.451543 3.745139 5.017165 5.637310 4.090587 2.678178 4.567941 3.545285 5.680631 4.304215 3.624345 3.253541 3.435416 3.043580 3.144126 4.024134 4.463579 2.203307 2.848927 3.456528 1.096540 3.924148 2.157834 3.430001 6.488993 5.499888 6.208854 4.367377 3.795790 5.776077 4.078842 3.478512 3.636465 4.634410 4.668695 2.031782 4.350673 0.000000 10.275753 8.190569 9.308175 9.241422 4.900124 5.867546 9.510376 8.552814 10.631634 8.926983 8.378036 8.148032 7.789165 7.542804 7.348519 7.130815 8.218447 3.446068 4.667359 2.173827 3.923765 1.095364 3.441003 2.180802 11.357933 10.340236 11.217560 8.948935 8.535745 10.421408 7.933495 7.494260 7.146554 7.670481 7.054721 6.034675 2.527787 5.019424 0.000000 6.969391 6.127504 7.070638 8.074917 5.842314 5.008302 6.394936 5.093510 7.579574 6.448820 4.533160 4.865430 3.614512 4.025152 3.298365 6.425425 6.920944 3.443062 4.746391 3.918880 2.171006 3.442768 1.095335 2.182083 8.482065 7.515606 7.857673 5.173837 5.660532 7.397799 3.651174 4.345862 3.074716 6.988710 6.963404 4.432654 5.013161 2.467593 4.350052 0.000000 9.307426 8.019227 8.998188 9.611847 6.166334 6.238709 8.708190 7.503795 9.900531 8.507647 7.005500 7.186764 6.117993 6.326354 5.733243 7.675120 8.486233 3.933386 5.436599 3.440341 3.442564 2.182106 2.179946 1.095731 10.753394 9.748371 10.272809 7.567780 7.835635 9.618099 6.029716 6.397396 5.315840 8.236332 7.925181 5.996479 4.359256 4.328759 2.514274 2.515457 0.000000 0.3078996 0.1806115 0.1281203 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= 260 260 260 262 262 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13853 LenP2D= 43354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.45D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1124.98162560881 -1124.59746801611 0.384157592701 -1125.33774750180 -0.740279485688 -1125.44829149466 -0.110543992867 -1125.49576717910 -0.047475684441 -1125.53919696625 -0.043429787147 -1125.54160628996 -0.002409323706 -1125.54182852747 -0.000222237513 -1125.54185876401 -0.000030236542 -1125.54186245938 -0.000003695365 -1125.54179586263 0.000066596747 -1125.54179670564 -0.000000843007 -1125.54179676565 -0.000000060009 -1125.54179725739 -0.000000491745 -1125.54179734889 -0.000000091497 -1125.54179735301 -0.000000004121 -1125.54179735344 -0.000000000432 -1125.54179735349 -0.000000000051 -1125.54179735352 -0.000000000026 -1125.54179735 19 1.121993677799e+03 -6.820222260630e+03 2.477395083662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 2818572288 MDV= 2108602943 LenX= 2108602943 LenY= 2108527426 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02953874e+00 -7.70664016e-02 2.08928186e+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 38 39 40 41 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009613540 0.025705264 -0.013193098 0.018285625 0.005502798 0.008332470 -0.020870846 -0.006304118 -0.001498677 -0.020374942 -0.012278522 -0.007023260 -0.021440308 -0.005906625 -0.056936702 0.013752218 -0.000479388 -0.000001962 0.001899469 0.001713653 0.007527470 -0.021665319 -0.021138128 0.030037660 0.011678678 -0.007908200 0.005535348 -0.013678909 0.036758263 0.006931682 0.001359818 0.000459449 -0.022930089 0.015659345 0.015157468 0.004646040 -0.001367537 -0.001355851 -0.012295907 0.008086695 0.008388833 0.003817323 0.008113207 0.005581059 -0.007640011 0.007393565 0.005002579 0.003401672 0.014074202 -0.040058094 -0.014405541 -0.029004508 -0.021797153 -0.002482201 0.011802894 -0.000915095 0.039279847 0.019783367 0.006791861 -0.014421315 0.006499778 0.010136513 0.025153039 0.008700073 0.002804207 -0.007340621 -0.000703731 0.003790707 0.013486116 0.010098142 0.006568602 0.006230002 -0.005237354 -0.004654272 0.001983997 0.005244695 -0.002093190 0.001475480 0.001016934 0.006040348 -0.002266138 -0.005848252 -0.005249591 0.000469854 -0.002480840 -0.001438830 0.006994440 -0.015950534 -0.005881925 0.007859550 0.000298080 -0.001582024 -0.005893748 0.004512337 0.004280575 0.002279706 0.004534821 0.002717395 -0.004077881 -0.005000306 -0.009187551 -0.001350023 -0.001821982 -0.003725558 -0.006248931 0.004831011 0.002976400 0.002435128 -0.005392796 -0.002966367 -0.004844561 -0.007431304 -0.002270375 0.001154241 0.005206987 0.001539599 -0.003444969 0.000074000 0.001960036 0.006356657 0.004977064 0.003315248 0.002907914 0.056936702 0.012685924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.58575691506 -1125.58578027138 -0.000023356317 -1125.58578015233 0.000000119048 -1125.58578037045 -0.000000218119 -1125.58578041127 -0.000000040821 -1125.58578041751 -0.000000006241 -1125.58578041796 -0.000000000449 -1125.58578041805 -0.000000000090 -1125.58578041805 0.000000000000 -1125.58578042 9 1.120199879954e+03 -6.646915603974e+03 2.391286937890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 2818572288 MDV= 2108602943 LenX= 2108602943 LenY= 2108527426 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 V V V V V V V V V V V V V V V V -18.852193 -18.812235 -18.809310 -18.776376 -18.742169 -14.043319 -10.076323 -10.071888 -10.013738 -10.006125 -9.974920 -9.937438 -9.931303 -9.925650 -9.925043 -9.924478 -9.923763 -9.922510 -9.921958 -9.920336 -9.918445 -9.917979 -9.916288 -9.911489 -1.064333 -1.018385 -0.974492 -0.957127 -0.950047 -0.862646 -0.797062 -0.790724 -0.744375 -0.720876 -0.692717 -0.691576 -0.687648 -0.679957 -0.643896 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22.490875 22.536803 22.543125 22.555189 22.565569 22.584057 22.590615 22.621375 22.643984 22.658933 22.670512 22.676714 22.763288 22.770494 31.480000 41.459032 41.473794 41.501552 41.549826 41.553097 29.114600 29.116159 29.116556 29.117372 29.117697 22.045465 15.957505 15.956336 15.957181 15.959421 15.956398 15.954833 15.953902 15.954497 15.955525 15.954306 15.955949 15.955832 15.956054 15.955471 15.955762 15.954484 15.954523 15.955549 2.479642 2.689418 2.824348 2.424327 2.586258 2.127973 1.519895 1.507905 1.683156 1.658914 1.702407 1.617464 1.641662 1.611380 1.726813 1.663963 1.660630 1.458788 1.478651 1.527924 1.621803 1.523151 1.410681 1.256004 1.499794 1.346264 2.095107 1.757311 1.502762 1.496474 1.930196 1.533766 1.515992 1.403522 1.427106 1.477662 1.520426 1.226542 1.228840 1.492852 1.588995 1.909743 1.461702 1.332192 1.911960 1.067542 1.213170 1.664469 1.511959 1.540283 2.207117 1.441084 2.183731 2.366124 2.268882 1.957644 1.178766 1.291735 1.307807 1.627997 2.017495 2.360391 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2.485478 2.342449 2.698052 2.504968 2.615828 2.625013 2.639245 2.700033 2.894502 2.719461 2.839638 2.753748 2.953621 2.938474 2.859380 2.931691 2.914165 2.813916 2.935126 2.917697 2.881645 2.944381 2.895381 2.830968 2.972822 2.907170 2.965610 2.819164 2.675735 2.762421 2.703811 2.889602 2.766536 2.861788 2.917640 2.817145 2.712301 2.711639 2.955258 2.834599 2.725594 3.287077 2.745897 2.842312 3.004064 3.582992 2.925958 2.977164 5.057109 5.010934 5.368879 5.146120 5.157959 57.411306 57.408246 57.404680 57.399334 57.407796 57.407951 57.406160 57.404700 57.389264 57.404360 57.400894 57.397553 57.385344 57.390558 57.397448 57.397485 57.382396 57.381898 80.073165 105.850723 105.846895 105.839890 105.844077 105.844573 1.120199879954D+03 PT16894.900S Sat Sep 2 18:51:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 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22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13233 0.85943 0.94159 0.93042 1.20764 1.13896 1.09791 0.42015 0.41557 0.32857 1.13238 0.85929 0.94786 0.88791 1.18973 1.03825 1.20090 0.40123 0.22338 0.43802 1.13257 0.85909 0.98173 0.85801 1.07299 1.25268 1.04172 0.34513 0.39432 0.24603 1.13258 0.85906 0.98753 0.84867 1.16000 1.21331 0.99065 0.26288 0.34104 0.33864 1.13252 0.85920 0.97172 0.86403 1.22262 1.04749 1.10655 0.44697 0.23545 0.39860 1.15912 0.83119 0.81991 0.71775 1.00810 0.98875 1.12333 0.21247 0.18826 0.36446 1.17446 0.81379 0.73911 0.57646 0.85887 0.81707 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-0.000005442 -0.000002117 0.000012459 0.000013643 -0.000020061 0.000011689 0.000001267 0.000006427 -0.000000435 -0.000004542 0.000004132 0.000006921 -0.000005881 0.000004522 -0.000009864 0.000008277 -0.000000788 -0.000020467 0.000005263 0.000005013 -0.000016549 -0.000006529 0.000005528 -0.000000093 -0.000005068 0.000001888 0.000007194 0.000005980 0.000006872 0.000001330 -0.000009896 0.000007417 0.000004852 -0.000001033 0.000006219 0.000005181 -0.000007373 0.000007441 310.1962999999998 AuxInfo=1/0/N:9,24,15,22,23,13,14,20,21,11,12,16,18,8,17,19,10,7,6,4,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:41OOO1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s3s7;s8;s8;s11;s12;s13s14;s6;s2s4s16;;s5s6s18;s18;s18;s20;s21;s22s23;s9;s9;s9;s11;s12;s1;s13;s14;s15;s16;s16;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000151136 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:9,24,15,22,23,13,14,20,21,11,12,16,18,8,17,19,10,7,6,4,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:41OOO1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s3s7;s8;s8;s11;s12;s13s14;s6;s2s4s16;;s5s6s18;s18;s18;s20;s21;s22s23;s9;s9;s9;s11;s12;s1;s13;s14;s15;s16;s16;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27535.inp" -scrdir="/scratch/" chk=000151136-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 000151136 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000061 0.085770 0.027007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.305145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.8429619639 274 644 274 86 86 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:9,24,15,22,23,13,14,20,21,11,12,16,18,8,17,19,10,7,6,4,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:41OOO1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s3s7;s8;s8;s11;s12;s13s14;s6;s2s4s16;;s5s6s18;s18;s18;s20;s21;s22s23;s9;s9;s9;s11;s12;s1;s13;s14;s15;s16;s16;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684122 0.000000 2.702406 2.346159 0.000000 5.278810 2.365920 3.021126 0.000000 7.929073 4.717667 6.050397 4.809496 0.000000 5.990942 2.694144 4.536320 3.653772 2.320940 0.000000 1.462223 2.457794 2.471141 4.350753 6.905828 4.805790 0.000000 2.440943 2.911593 3.572055 5.204384 6.647024 4.489878 1.543760 0.000000 2.451293 3.043496 3.420263 4.537957 7.706861 5.513206 1.552708 2.580225 0.000000 2.423373 1.411094 1.242901 2.978397 5.773910 3.896280 1.552460 2.554387 2.517265 0.000000 2.731872 4.039305 4.218501 6.290316 7.204691 5.259784 2.556572 1.415767 3.766898 3.492946 0.000000 3.765713 3.040381 4.490890 5.347069 6.296382 4.040327 2.585838 1.419288 3.057351 3.309687 2.443635 0.000000 4.135463 4.984821 5.486248 7.306999 7.422407 5.598046 3.863550 2.455664 4.932072 4.712471 1.413990 2.821128 0.000000 4.879751 4.216664 5.697868 6.512862 6.545592 4.473238 3.882719 2.458178 4.413809 4.578119 2.823374 1.412598 2.442142 0.000000 5.034136 5.064437 6.124646 7.410072 7.113557 5.249505 4.388809 2.845212 5.200889 5.163094 2.453069 2.451966 1.413237 1.414963 0.000000 6.085058 2.432758 4.264620 2.474250 2.791490 1.456559 4.868230 4.977842 5.296740 3.737086 5.975932 4.613669 6.564564 5.355252 6.296231 0.000000 4.941373 1.460238 2.948548 1.230488 4.029692 2.503879 3.828983 4.364505 4.207886 2.528774 5.443315 4.352193 6.324319 5.414250 6.317934 1.523573 0.000000 7.266200 4.768607 6.125056 5.916569 2.433652 2.470331 6.324525 5.569437 7.345625 5.627539 5.775142 5.167453 5.608442 4.982099 5.215970 3.826976 4.825051 0.000000 7.010420 3.952745 5.454671 4.651574 1.272024 1.393860 5.955602 5.521991 6.814586 5.002276 6.042059 5.124395 6.189752 5.299147 5.842631 2.473259 3.636296 1.505189 0.000000 8.611036 6.148660 7.408059 7.093251 2.847532 3.729498 7.722759 6.934907 8.764477 6.997671 7.025218 6.517670 6.717098 6.185913 6.291317 4.959671 6.071924 1.419053 2.493757 0.000000 6.487781 4.603838 5.856991 6.243099 3.718911 2.942214 5.636215 4.639599 6.747615 5.248919 4.628862 4.291526 4.280905 3.915532 3.910189 4.384704 5.082612 1.420092 2.579490 2.449959 0.000000 9.207522 7.154409 8.303874 8.328466 4.252282 4.913293 8.424669 7.459314 9.544275 7.877229 7.313093 7.063536 6.763661 6.494655 6.331209 6.239469 7.267314 2.455240 3.803800 1.409587 2.828407 0.000000 7.262287 5.881827 6.956333 7.618789 4.878368 4.347190 6.567097 5.394223 7.736116 6.375970 5.056551 5.085303 4.355019 4.390176 3.976390 5.794357 6.465102 2.454404 3.860439 2.823638 1.411831 2.447516 0.000000 8.608692 7.044532 8.109631 8.561508 5.096142 5.164385 7.921642 6.794286 9.091048 7.611833 6.449680 6.449536 5.715368 5.716893 5.309326 6.593133 7.438782 2.837657 4.341048 2.447137 2.450368 1.415327 1.413922 0.000000 2.702593 3.403578 3.295359 4.336033 8.107032 6.039586 2.192319 3.529461 1.103873 2.722233 4.629198 4.107875 5.889094 5.488340 6.254508 5.596372 4.313914 8.012138 7.339447 9.423418 7.529589 10.282383 8.582693 9.909995 0.000000 3.427279 2.809664 3.890208 4.264643 7.268975 5.034141 2.220642 2.858557 1.102411 2.827702 4.218092 2.808093 5.201727 4.141699 5.178425 4.743844 3.838049 7.013659 6.396725 8.422879 6.522347 9.265506 7.582220 8.897166 1.793071 0.000000 2.662859 4.043366 4.324736 5.639585 8.619994 6.374273 2.163516 2.815304 1.102223 3.466301 3.784405 3.284883 4.849316 4.470166 5.140082 6.282879 5.273786 8.042133 7.652842 9.452481 7.298335 10.123091 8.150970 9.542106 1.790207 1.796149 0.000000 2.304178 4.472455 4.045725 6.534897 7.741498 5.917800 2.722533 2.161767 4.028585 3.611380 1.092876 3.426554 2.188843 3.915899 3.449213 6.539826 5.833192 6.417951 6.652019 7.633369 5.318891 7.907804 5.706643 7.049544 4.703199 4.704119 4.022667 0.000000 4.177183 2.748873 4.555381 4.835916 6.163456 3.849899 2.803587 2.187122 2.810229 3.314155 3.440925 1.094921 3.915954 2.168634 3.437682 4.144092 3.892997 5.399411 5.089455 6.763005 4.768312 7.467356 5.726806 7.022112 3.789345 2.187287 3.193688 4.335493 0.000000 0.996302 3.716450 2.117716 4.930552 7.831032 6.068092 2.013500 3.186221 2.965450 2.316869 3.470721 4.483770 4.874957 5.640353 5.807090 6.032681 4.773139 7.396144 7.031534 8.710893 6.753076 9.377535 7.594653 8.881615 2.897518 3.909136 3.386169 2.929572 4.807975 0.000000 4.738847 5.933498 6.181960 8.205152 8.093890 6.445014 4.730060 3.443825 5.862446 5.553921 2.174128 3.916822 1.095752 3.437826 2.179748 7.477792 7.245008 6.141134 6.884446 7.112933 4.762502 6.971325 4.548919 5.799724 6.768041 6.224805 5.715453 2.518811 5.011654 5.422699 0.000000 5.866499 4.756932 6.514346 6.913372 6.609363 4.621709 4.759254 3.447895 5.076259 5.350869 3.919057 2.175044 3.436929 1.095714 2.180318 5.500150 5.785793 5.086930 5.399914 6.193109 4.162350 6.496581 4.605245 5.798819 6.141391 4.597689 5.138342 5.011486 2.489866 6.614136 4.346569 0.000000 6.092896 6.050762 7.169427 8.366287 7.582892 5.898239 5.484538 3.940965 6.260908 6.225336 3.447507 3.444734 2.183178 2.181854 1.095783 7.053167 7.233309 5.490464 6.320257 6.382074 4.156457 6.206753 3.884052 5.067460 7.326946 6.188201 6.149912 4.359336 4.340270 6.864954 2.517681 2.513475 0.000000 6.609877 2.951242 5.007489 2.900236 3.432352 2.139121 5.280265 5.366434 5.417266 4.334233 6.495333 4.768319 7.033299 5.479844 6.592151 1.111252 2.130790 4.459941 3.161925 5.537007 5.002475 6.804628 6.379244 7.167341 5.730332 4.671781 6.359444 7.154727 4.085606 6.647277 8.012763 5.440525 7.312369 0.000000 6.882914 3.328151 4.770300 2.709053 2.287126 2.077594 5.770266 5.949358 6.254329 4.489594 6.859375 5.670071 7.441991 6.363425 7.223073 1.104990 2.153736 3.996021 2.503900 4.904177 4.832315 6.269695 6.214456 6.830189 6.448308 5.754230 7.276082 7.346217 5.244236 6.709095 8.293224 6.500891 7.939390 1.777114 0.000000 5.386808 2.420646 4.382578 4.011943 3.238973 1.020536 4.160274 3.623497 4.893944 3.541330 4.396828 3.068384 4.673722 3.455275 4.264879 2.140853 2.783826 2.642572 2.110262 4.022859 2.597021 5.003686 3.951196 4.977843 5.564448 4.431492 5.652720 5.153461 2.983317 5.610910 5.570074 3.658474 4.950226 2.619913 2.995249 0.000000 9.288084 6.554930 7.823373 7.151326 2.480940 4.006013 8.361306 7.708870 9.338851 7.486710 7.910674 7.276841 7.704232 7.053369 7.276768 5.011167 6.233700 2.161584 2.643608 1.094802 3.430621 2.190651 3.918050 3.449384 9.920543 8.945139 10.102048 8.496459 7.399970 9.312086 8.142977 7.012046 7.409481 5.546710 4.732329 4.526077 0.000000 5.451543 3.745139 5.017165 5.637311 4.090588 2.678178 4.567941 3.545285 5.680631 4.304215 3.624346 3.253541 3.435415 3.043580 3.144125 4.024134 4.463580 2.203307 2.848928 3.456528 1.096540 3.924148 2.157834 3.430001 6.488993 5.499888 6.208854 4.367377 3.795790 5.776077 4.078841 3.478512 3.636464 4.634410 4.668695 2.031783 4.350674 0.000000 10.275753 8.190569 9.308176 9.241423 4.900125 5.867545 9.510376 8.552814 10.631634 8.926983 8.378037 8.148033 7.789165 7.542804 7.348519 7.130815 8.218448 3.446069 4.667360 2.173828 3.923765 1.095364 3.441002 2.180802 11.357934 10.340236 11.217561 8.948935 8.535746 10.421408 7.933495 7.494260 7.146554 7.670481 7.054721 6.034675 2.527788 5.019424 0.000000 6.969392 6.127504 7.070638 8.074918 5.842315 5.008302 6.394937 5.093511 7.579574 6.448821 4.533161 4.865432 3.614512 4.025152 3.298365 6.425425 6.920945 3.443063 4.746391 3.918880 2.171006 3.442768 1.095335 2.182083 8.482065 7.515607 7.857673 5.173837 5.660533 7.397800 3.651174 4.345863 3.074717 6.988710 6.963405 4.432654 5.013161 2.467593 4.350051 0.000000 9.307426 8.019227 8.998188 9.611848 6.166334 6.238709 8.708190 7.503795 9.900531 8.507647 7.005501 7.186765 6.117992 6.326355 5.733243 7.675121 8.486234 3.933387 5.436600 3.440341 3.442564 2.182106 2.179947 1.095731 10.753394 9.748372 10.272810 7.567781 7.835636 9.618100 6.029716 6.397396 5.315841 8.236332 7.925181 5.996480 4.359256 4.328759 2.514274 2.515457 0.000000 C18H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:9,24,15,22,23,13,14,20,21,11,12,16,18,8,17,19,10,7,6,4,5,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1/rA:41OOO1O1O1NCC3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s3s7;s8;s8;s11;s12;s13s14;s6;s2s4s16;;s5s6s18;s18;s18;s20;s21;s22s23;s9;s9;s9;s11;s12;s1;s13;s14;s15;s16;s16;s6;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3078996 0.1806115 0.1281203 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= 15931 NPrTT= 82365 LenC2= 13853 LenP2D= 43354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.45D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1125.05928345856 -1124.22342215549 0.835861303069 -1124.85567913873 -0.632256983243 -1123.04852703936 1.807152099374 -1125.54068559471 -2.492158555349 -1125.55932442736 -0.018638832650 -1125.58300129074 -0.023676863386 -1125.58548242970 -0.002481138954 -1125.58571056656 -0.000228136867 -1125.58576612963 -0.000055563065 -1125.58579589597 -0.000029766343 -1125.58580156241 -0.000005666435 -1125.58574987034 0.000051692070 -1125.58575017663 -0.000000306292 -1125.58575050371 -0.000000327083 -1125.58575077369 -0.000000269975 -1125.58575083070 -0.000000057010 -1125.58575083558 -0.000000004885 -1125.58575083583 -0.000000000250 -1125.58575083589 -0.000000000057 -1125.58575083585 0.000000000038 -1125.58575084 21 1.120200101632e+03 -6.646916175783e+03 2.391287361352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132144. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.44D+02 8.13D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.62D+02 2.05D+00. 123 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.99D-01 8.06D-02. 123 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.60D-04 9.89D-04. 95 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 5.35D-08 1.74D-05. 12 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 7.81D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.95D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.51D-15 Solved reduced A of dimension 602 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.604 26.945 239.004 -5.233 12.495 149.793 406.235 49.396 469.430 -20.625 24.365 303.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4855.700S Sat Sep 2 19:12:13 2017 -18.85218 -18.81222 -18.80930 -18.77637 -18.74217 -14.04331 -10.07631 -10.07188 -10.01373 -10.00612 -9.97492 -9.93745 -9.93130 -9.92566 -9.92504 -9.92447 -9.92376 -9.92251 -9.92195 -9.92034 -9.91845 -9.91798 -9.91629 -9.91148 -1.06433 -1.01838 -0.97448 -0.95713 -0.95004 -0.86265 -0.79705 -0.79073 -0.74437 -0.72088 -0.69271 -0.69158 -0.68764 -0.67996 -0.64389 -0.59715 -0.58445 -0.56255 -0.55875 -0.55261 -0.54200 -0.51817 -0.50844 -0.48463 -0.48336 -0.46941 -0.45908 -0.44424 -0.43929 -0.43435 -0.42311 -0.41625 -0.41295 -0.41125 -0.40492 -0.39700 -0.39167 -0.38955 -0.38594 -0.38025 -0.37201 -0.36155 -0.36031 -0.35820 -0.35095 -0.34110 -0.32825 -0.32392 -0.32222 -0.31828 -0.31289 -0.31139 -0.30418 -0.28595 -0.26923 -0.24673 -0.24500 -0.24073 -0.23845 -0.23458 -0.23012 -0.21561 -0.11094 -0.08154 -0.07664 -0.05598 -0.05485 -0.04965 0.00344 0.01887 0.04031 0.05275 0.07462 0.07897 0.08427 0.08922 0.09872 0.09915 0.10725 0.10953 0.11750 0.11927 0.12224 0.12633 0.13330 0.14150 0.14582 0.14745 0.14974 0.15492 0.15570 0.16353 0.16845 0.17514 0.18535 0.19204 0.19779 0.20217 0.21116 0.21339 0.22476 0.23152 0.24023 0.24145 0.24941 0.25174 0.25719 0.25977 0.26178 0.27096 0.27647 0.28256 0.28760 0.29052 0.30224 0.30639 0.31121 0.32013 0.32821 0.33621 0.33998 0.34333 0.34496 0.35417 0.36233 0.36284 0.36868 0.36917 0.37277 0.37968 0.38197 0.38578 0.38762 0.39895 0.40498 0.40666 0.41745 0.42200 0.43194 0.43505 0.44244 0.44975 0.45230 0.45763 0.46295 0.46894 0.47387 0.47939 0.48543 0.49484 0.49932 0.51347 0.52246 0.52949 0.54364 0.55069 0.56709 0.58383 0.58849 0.60475 0.60641 0.61076 0.61538 0.61910 0.65162 0.65372 0.65833 0.66749 0.67732 0.68740 0.70022 0.70829 0.72124 0.73123 0.74225 0.75130 0.77021 0.78506 0.79809 0.81641 0.83443 0.84003 0.84838 0.86726 0.87789 0.88529 0.89802 0.90766 0.91562 0.93466 0.93950 0.95842 0.97159 0.97750 0.98695 0.99255 1.00581 1.01195 1.04447 1.06975 1.07771 1.09033 1.09695 1.10089 1.12044 1.12841 1.14126 1.15746 1.16490 1.16859 1.21225 1.22738 1.23578 1.26657 1.30429 1.31224 1.35068 1.36789 1.41942 1.48685 1.50588 1.61130 1.63948 1.67769 1.69182 1.78257 22.26728 22.28643 22.35227 22.41095 22.49088 22.53680 22.54312 22.55519 22.56557 22.58406 22.59062 22.62138 22.64398 22.65894 22.67051 22.67672 22.76329 22.77050 31.48000 41.45905 41.47381 41.50157 41.54983 41.55310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.472527 -0.318932 -0.184299 -0.134412 -0.285162 -0.413480 0.030914 0.398643 -0.688264 0.214647 -0.380233 -0.374280 -0.226108 -0.260243 -0.239806 -0.469180 0.283800 0.265583 0.188943 -0.347635 -0.323836 -0.222481 -0.233187 -0.237901 0.234459 0.216358 0.260893 0.286996 0.234106 0.371674 0.233329 0.237614 0.233721 0.263980 0.303704 0.354539 0.276809 0.223334 0.233674 0.231546 0.232701 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 23 24 O O O O O N C C C C C C C C C C C C C C C C C C -0.100853 -0.318932 -0.184299 -0.134412 -0.285162 -0.058941 0.030914 0.398643 0.023446 0.214647 -0.093237 -0.140174 0.007221 -0.022629 -0.006084 0.098504 0.283800 0.265583 0.188943 -0.070826 -0.100502 0.011193 -0.001640 -0.005200 0.00000 -1.81135516e-01 -1.68847251e+00 1.24937441e+00 2.40604496e+02 2.69446269e+01 2.39004079e+02 -5.23334680e+00 1.24954033e+01 1.49792783e+02 -14.2620 -3.4177 -0.0005 -0.0003 0.0000 3.9102 11.3837 18.3602 24.8884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8707 18.1915 24.8107 34.8573 36.5617 45.9889 52.6531 69.3352 78.8225 113.1125 131.9425 177.2937 195.5502 215.2396 223.7169 232.4697 246.7339 273.2661 279.3435 301.1528 334.3271 347.6866 375.1948 400.4335 404.5365 412.7458 452.2479 455.7358 475.6249 477.9271 531.8188 540.6963 574.6465 604.7492 614.7692 615.2696 648.2824 664.4061 685.7893 686.5924 700.8354 707.4734 737.6822 757.3449 779.0115 795.1577 824.1402 848.9781 852.7979 861.3103 907.2801 935.4631 937.9012 977.7113 984.9556 986.9316 989.3052 990.0006 1004.0499 1006.9380 1009.6145 1023.5515 1026.4953 1051.6479 1061.4670 1069.8513 1085.1948 1088.7318 1108.8053 1146.2554 1169.8778 1172.1014 1173.0517 1188.6046 1193.1726 1204.6841 1218.7161 1264.8408 1313.9776 1320.2046 1330.4814 1337.1531 1378.7106 1386.0457 1386.4485 1431.7895 1433.0980 1450.2549 1462.1660 1467.8923 1468.7209 1479.7589 1498.4670 1571.2477 1589.0001 1606.2942 1606.7323 1611.4135 1631.4172 1724.7987 2956.5311 3002.7180 3057.0118 3103.8004 3117.6860 3125.3357 3126.0526 3133.2123 3136.3895 3146.4675 3149.6413 3159.1998 3162.6085 3170.2471 3181.3267 3479.8299 3563.5221 5.3378 4.5105 5.9086 6.1652 5.3026 5.4758 5.4580 6.9778 7.1928 5.2500 3.9502 4.4816 5.1084 3.3550 1.5421 3.1537 2.8283 3.1283 2.6374 3.9152 4.3301 6.1633 2.3715 2.8073 2.8397 4.7161 3.8990 4.1625 4.5463 4.5650 3.8091 5.5958 1.5955 2.4619 5.9308 6.3960 5.3593 6.4219 5.4769 5.6475 1.5094 1.8920 4.7440 5.9913 2.1714 2.3961 4.7051 3.2044 1.2554 1.2535 2.3933 1.4654 1.4403 2.8390 1.4283 1.4385 5.2583 4.9422 1.3454 1.4398 3.7813 2.5422 2.5737 3.2490 2.9564 1.7911 2.1234 1.6487 2.5221 3.0772 2.1691 1.1438 1.1267 1.2242 1.2015 2.5728 1.1099 2.2206 1.3550 1.3347 1.4534 1.5138 6.8278 1.2471 8.6499 2.1774 2.2386 1.0722 1.0888 1.1387 1.8841 1.9440 2.2252 6.3682 6.2099 6.1916 6.4487 6.0289 11.4878 12.4522 1.0679 1.0346 1.0901 1.1003 1.1007 1.0858 1.0856 1.0880 1.0889 1.0921 1.0938 1.0959 1.0987 1.1006 1.0953 1.0652 1.0780 0.0002 0.0009 0.0021 0.0044 0.0042 0.0068 0.0089 0.0198 0.0263 0.0396 0.0405 0.0830 0.1151 0.0916 0.0455 0.1004 0.1014 0.1376 0.1213 0.2092 0.2852 0.4390 0.1967 0.2652 0.2738 0.4734 0.4698 0.5094 0.6059 0.6143 0.6347 0.9639 0.3104 0.5305 1.3206 1.4266 1.3270 1.6703 1.5176 1.5686 0.4368 0.5579 1.5210 2.0247 0.7764 0.8926 1.8829 1.3608 0.5379 0.5479 1.1607 0.7555 0.7465 1.5990 0.8164 0.8255 3.0322 2.8539 0.7991 0.8601 2.2709 1.5692 1.5978 2.1171 1.9626 1.2078 1.4733 1.1514 1.8270 2.3822 1.7491 0.9258 0.9135 1.0190 1.0078 2.1999 0.9713 2.0931 1.3784 1.3706 1.5158 1.5947 7.6467 1.4116 9.7965 2.6300 2.7088 1.3286 1.3714 1.4456 2.3946 2.5080 2.9438 9.2631 9.2381 9.4124 9.8086 9.2237 18.0143 21.8260 5.5000 5.4959 6.0025 6.2455 6.3037 6.2487 6.2504 6.2932 6.3108 6.3703 6.3929 6.4442 6.4750 6.5171 6.5311 7.5995 8.0657 0.2509 0.7860 0.1988 2.4270 0.8473 3.3393 3.7882 3.2505 0.8252 0.5033 1.5212 5.4894 0.9477 4.4842 2.0225 18.7720 6.7383 75.8183 30.2662 4.6330 2.6207 17.8149 30.0399 0.8941 2.1385 1.9262 1.9897 4.1660 4.7897 1.4562 45.1513 24.5819 53.3636 51.2751 2.1966 0.0932 13.1421 5.4623 22.0892 24.5166 106.3332 33.3604 52.3663 79.3769 44.2756 14.9488 58.3454 3.9465 2.3731 0.8005 31.1253 7.6109 2.4049 30.4974 3.7311 1.1657 1.3310 7.4142 6.1125 66.7073 633.2825 26.5633 138.0103 32.4736 1.8271 31.4251 56.2058 14.3408 11.2606 20.1068 13.3400 0.6041 4.2213 11.1557 9.4925 19.3232 33.1771 131.9748 0.0996 0.0843 26.5736 41.5606 1.6448 14.1515 2.2603 16.3143 0.3847 23.1433 5.9965 21.5356 124.2986 24.8302 175.7484 90.4166 0.4974 9.5766 66.7807 10.7379 108.9961 303.5573 39.2175 11.9264 17.0941 21.4817 10.2774 2.6852 1.4707 4.6811 5.9312 23.8751 27.6437 13.9470 12.7753 19.1479 5.1437 40.5057 57.0297 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.16 0.04 0.13 -0.02 -0.01 -0.04 0.09 -0.02 0.02 0.02 -0.01 -0.05 -0.04 0.02 -0.03 -0.02 0.03 -0.07 0.05 0.01 0.07 0.04 -0.02 -0.02 -0.05 0.04 0.15 0.05 -0.01 0.02 0.14 -0.02 -0.05 -0.06 -0.04 -0.06 0.13 -0.04 -0.13 -0.06 -0.07 -0.15 0.03 -0.07 -0.18 -0.01 0.03 -0.11 0.00 0.00 -0.07 -0.05 0.02 0.04 -0.03 0.02 -0.02 -0.05 0.03 0.04 -0.08 0.00 0.09 -0.08 0.03 0.10 -0.10 0.00 0.14 -0.10 0.02 0.15 -0.05 0.06 0.21 -0.14 0.03 0.12 -0.05 0.06 0.20 0.21 0.00 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